68 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 9.065600 0.000000 0.000000 }, { 0.000000 10.229000 0.000000 }, { -0.038826 -5.114512 10.593958 }] Zn 8.413295 -0.712762 4.734228 0.965485 Zn 5.146279 4.401737 5.859730 0.963492 Zn 0.613479 5.827250 5.859730 0.965485 Zn 3.880495 0.712751 4.734228 0.963492 P 6.657125 1.609731 5.891724 1.593185 P 6.902449 6.724232 4.702234 1.588839 P 2.369649 3.504757 4.702234 1.593185 P 2.124325 -1.609744 5.891724 1.588838 H 8.004285 1.846326 7.347969 0.445454 H 0.123032 7.526495 2.544669 0.106844 H 1.391929 7.483536 0.644113 0.134358 H 1.924549 1.203952 1.010664 0.128134 H 0.613075 1.133370 2.902744 0.096017 H 5.555289 6.960831 3.245989 0.446914 H 4.370942 2.411989 8.049289 0.107785 H 3.102045 2.369025 9.949845 0.134735 H 2.569425 -3.910558 9.583294 0.128945 H 3.880899 6.247864 7.691214 0.094311 H 1.022489 3.268162 3.245989 0.445453 H 8.903742 -2.412007 8.049289 0.106846 H 7.634845 -2.369048 9.949845 0.134360 H 7.102225 3.910536 9.583294 0.128135 H 8.413699 3.981118 7.691214 0.096015 H 3.471485 -1.846343 7.347969 0.446913 H 4.655832 2.702499 2.544669 0.107787 H 5.924729 2.745463 0.644113 0.134737 H 6.457349 9.025046 1.010664 0.128945 H 5.145875 -1.133376 2.902744 0.094309 C 0.489517 8.321289 2.233206 0.116108 C 1.257931 8.287535 1.091601 -0.177987 C 1.832653 9.459779 0.607034 0.105969 C 1.572640 0.393815 1.302845 -0.189150 C 0.779751 0.341646 2.443814 0.108750 C 4.004457 3.206782 8.360752 0.117728 C 3.236043 3.173025 9.502357 -0.177098 C 2.661321 4.345268 9.986924 0.103839 C 2.921334 5.508306 9.291113 -0.191017 C 3.714223 5.456139 8.150144 0.112627 C 8.537257 -3.206801 8.360752 0.116107 C 7.768843 -3.173047 9.502357 -0.177988 C 7.194121 -4.345291 9.986924 0.105968 C 7.454134 4.720673 9.291113 -0.189152 C 8.247023 4.772842 8.150144 0.108749 C 5.022317 1.907706 2.233206 0.117728 C 5.790731 1.941463 1.091601 -0.177099 C 6.365453 0.769220 0.607034 0.103839 C 6.105440 -0.393818 1.302845 -0.191018 C 5.312551 -0.341651 2.443814 0.112627 N 0.247694 -0.783545 2.912915 -0.222958 N 4.246280 4.330950 7.681043 -0.226484 N 8.779080 5.898033 7.681043 -0.222958 N 4.780494 0.783538 2.912915 -0.226484 O 7.610880 1.032407 4.862839 -0.818508 O 0.808361 -0.860266 6.015885 -0.819935 O 6.465140 3.068080 5.563735 -0.833175 O 7.280029 1.462739 7.324874 -0.735104 O 5.948694 6.146906 5.731119 -0.816377 O 3.685613 4.254236 4.578073 -0.821470 O 7.094434 -2.046419 5.030223 -0.834716 O 6.279545 6.577243 3.269084 -0.735538 O 1.415894 4.082081 5.731119 -0.818508 O 8.218413 5.974754 4.578073 -0.819935 O 2.561634 2.046408 5.030223 -0.833175 O 1.746745 3.651749 3.269084 -0.735104 O 3.078080 -1.032418 4.862839 -0.816377 O 5.341161 0.860252 6.015885 -0.821470 O 1.932340 7.160907 5.563735 -0.834715 O 2.747229 -1.462755 7.324874 -0.735538 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 8.413295 -0.712762 4.734228 0.965485 85.257211 0.17302674E+04 0.54188036E+05 16.063885 13.801653 0.144039 1.926017 0.997683 44.971351 123.240334 0.473735 0.412839 -1.130814 -0.048609 0.035775 0.118877 0.133320 0.032287 0.005912 -0.023207 -0.025970 -0.114885 -0.050040 -0.006704 0.056745 18.253919 20.997690 -1.361631 -1.407248 18.858867 -1.146745 14.905198 0.000021 2 Zn 5.146279 4.401737 5.859730 0.963492 85.342687 0.17326503E+04 0.54281941E+05 16.073947 13.810639 0.139812 1.924648 0.997640 45.002602 123.352373 0.473602 0.412808 -1.130823 0.046147 0.036924 -0.118822 0.132708 -0.031091 0.007175 0.023249 -0.026405 -0.110622 -0.049558 -0.005400 0.054958 18.265389 21.009191 1.368123 -1.410524 18.869509 1.145545 14.917467 0.000020 3 Zn 0.613479 5.827250 5.859730 0.965485 85.257248 0.17302685E+04 0.54188077E+05 16.063889 13.801656 0.144039 1.926017 0.997683 44.971364 123.240378 0.473735 0.412839 -1.130814 0.048609 -0.035775 -0.118877 0.133321 0.032287 0.005912 -0.023207 -0.025970 -0.114885 -0.050040 -0.006704 0.056744 18.253923 20.997696 -1.361631 -1.407251 18.858871 -1.146745 14.905203 0.000021 4 Zn 3.880495 0.712751 4.734228 0.963492 85.342689 0.17326505E+04 0.54281948E+05 16.073949 13.810640 0.139811 1.924648 0.997640 45.002602 123.352378 0.473602 0.412808 -1.130823 -0.046146 -0.036924 0.118822 0.132708 -0.031091 0.007175 0.023249 -0.026405 -0.110622 -0.049558 -0.005400 0.054958 18.265390 21.009192 1.368123 -1.410524 18.869510 1.145545 14.917469 0.000020 5 P 6.657125 1.609731 5.891724 1.593185 60.884808 0.10053638E+04 0.28832436E+05 12.630063 10.131288 0.516795 1.965459 0.999817 44.628170 136.765425 0.557841 0.382858 -1.098656 0.022459 -0.017994 0.022104 0.036287 0.036481 -0.009914 -0.068356 -0.023750 0.152685 -0.075989 -0.024091 0.100080 14.447894 15.471432 -2.466048 -0.445418 16.357208 3.156174 11.515041 0.000011 6 P 6.902449 6.724232 4.702234 1.588839 61.150954 0.10108709E+04 0.29036971E+05 12.673346 10.164284 0.514833 1.963616 0.999807 44.796900 137.500702 0.556367 0.383256 -1.098106 -0.022569 -0.017188 -0.022105 0.035964 -0.035817 -0.010043 0.069243 -0.026304 0.153701 -0.075704 -0.025564 0.101269 14.499054 15.528113 2.479617 -0.447293 16.416879 -3.170379 11.552171 0.000012 7 P 2.369649 3.504757 4.702234 1.593185 60.884803 0.10053637E+04 0.28832434E+05 12.630062 10.131288 0.516794 1.965459 0.999817 44.628165 136.765409 0.557841 0.382858 -1.098656 -0.022459 0.017995 -0.022103 0.036287 0.036481 -0.009913 -0.068356 -0.023750 0.152685 -0.075989 -0.024091 0.100080 14.447893 15.471432 -2.466048 -0.445418 16.357207 3.156174 11.515041 0.000010 8 P 2.124325 -1.609744 5.891724 1.588838 61.150966 0.10108712E+04 0.29036981E+05 12.673348 10.164286 0.514833 1.963616 0.999807 44.796908 137.500739 0.556367 0.383256 -1.098106 0.022569 0.017188 0.022105 0.035964 -0.035817 -0.010044 0.069243 -0.026304 0.153701 -0.075704 -0.025564 0.101268 14.499057 15.528117 2.479617 -0.447293 16.416881 -3.170379 11.552173 0.000013 9 H 8.004285 1.846326 7.347969 0.445454 0.384534 0.22236223E+01 0.16230877E+02 0.968150 0.949639 -1.255604 2.495873 0.999891 1.967749 5.132671 0.551745 1.520852 -0.663072 0.025295 0.006801 0.006045 0.026882 0.008319 0.004456 -0.000973 0.017591 -0.006339 -0.011767 -0.002294 0.014061 0.973622 1.085102 0.119885 0.076045 0.960142 0.064948 0.875621 0.000005 10 H 0.123032 7.526495 2.544669 0.106844 1.119461 0.79391278E+01 0.77841826E+02 1.786921 1.650248 -1.034135 2.394721 0.997572 3.504954 9.826752 0.485634 1.286343 -0.707558 -0.012797 -0.045458 0.013599 0.049144 0.003009 -0.005851 0.006805 -0.024512 -0.018200 -0.015149 -0.002187 0.017336 1.852053 1.652592 0.411015 -0.273052 2.191838 -0.445971 1.711729 0.000002 11 H 1.391929 7.483536 0.644113 0.134358 0.944798 0.66774098E+01 0.61338260E+02 1.466079 1.416753 -0.812767 2.506602 0.999725 2.988959 7.550472 0.591522 1.127228 -0.747522 0.003928 -0.034558 -0.015501 0.038078 0.004261 -0.007026 0.003699 -0.023733 -0.004998 -0.015857 0.001970 0.013888 1.463528 1.277536 -0.067452 -0.132927 1.662088 0.246683 1.450959 0.000003 12 H 1.924549 1.203952 1.010664 0.128134 1.059598 0.81622932E+01 0.80902375E+02 1.750189 1.700252 -1.035323 2.399733 0.997220 3.515719 10.037973 0.465277 1.328145 -0.699183 0.013817 0.032151 -0.010114 0.036426 0.003619 -0.009992 -0.003397 -0.022690 -0.009635 -0.017018 0.001896 0.015122 1.745413 1.630271 0.261581 -0.173290 1.897438 -0.146680 1.708530 0.000018 13 H 0.613075 1.133370 2.902744 0.096017 1.054865 0.75941222E+01 0.74295918E+02 1.770015 1.654324 -1.060494 2.374208 0.996588 3.686087 10.628235 0.463259 1.351433 -0.692678 -0.008923 0.038928 0.025058 0.047147 -0.004010 -0.008093 0.002967 -0.026159 -0.004687 -0.016795 0.001206 0.015590 1.822297 1.513502 -0.093893 -0.138135 2.150169 0.517939 1.803219 0.000009 14 H 5.555289 6.960831 3.245989 0.446914 0.383040 0.22152833E+01 0.16172691E+02 0.970257 0.951629 -1.253391 2.498816 0.999888 1.968044 5.152434 0.547288 1.532983 -0.661026 -0.024626 0.006854 -0.005982 0.026253 -0.008148 0.004181 0.001301 0.017936 -0.006382 -0.011853 -0.002075 0.013928 0.975775 1.087629 -0.120339 0.076348 0.962276 -0.065211 0.877419 0.000005 15 H 4.370942 2.411989 8.049289 0.107785 1.116090 0.79078935E+01 0.77428317E+02 1.780015 1.644434 -1.017521 2.401330 0.997771 3.497458 9.786192 0.487825 1.282340 -0.708392 0.012408 -0.044824 -0.013234 0.048356 -0.003815 -0.005858 -0.006637 -0.024702 -0.017833 -0.015410 -0.001983 0.017393 1.844598 1.646360 -0.408407 -0.271191 2.182462 0.443123 1.704972 0.000002 16 H 3.102045 2.369025 9.949845 0.134735 0.945442 0.66821139E+01 0.61386351E+02 1.465973 1.416595 -0.813516 2.505839 0.999722 2.989616 7.550050 0.592024 1.126183 -0.747767 -0.003959 -0.033894 0.015079 0.037308 -0.004193 -0.006942 -0.004037 -0.023882 -0.004971 -0.015881 0.001813 0.014069 1.463446 1.277388 0.067480 -0.132893 1.662134 -0.246761 1.450816 0.000002 17 H 2.569425 -3.910558 9.583294 0.128945 1.053102 0.81023152E+01 0.80179979E+02 1.745354 1.695946 -1.030511 2.402785 0.997311 3.505365 10.008600 0.464947 1.331209 -0.698606 -0.014264 0.031453 0.010353 0.036055 -0.003263 -0.009739 0.003068 -0.023125 -0.009332 -0.016918 0.002040 0.014878 1.740511 1.626018 -0.260125 -0.172466 1.891432 0.145724 1.704084 0.000018 18 H 3.880899 6.247864 7.691214 0.094311 1.064357 0.76752885E+01 0.75285141E+02 1.779669 1.662296 -1.062782 2.371612 0.996442 3.703770 10.690910 0.462528 1.350060 -0.692898 0.008596 0.038890 -0.025544 0.047316 0.004289 -0.007999 -0.002996 -0.026919 -0.004318 -0.017078 0.001102 0.015976 1.832698 1.520520 0.094985 -0.139460 2.164148 -0.523427 1.813426 0.000009 19 H 1.022489 3.268162 3.245989 0.445453 0.384535 0.22236266E+01 0.16230915E+02 0.968151 0.949639 -1.255604 2.495872 0.999891 1.967751 5.132676 0.551745 1.520852 -0.663072 -0.025295 -0.006801 -0.006045 0.026882 0.008319 0.004456 -0.000973 0.017591 -0.006339 -0.011767 -0.002294 0.014061 0.973622 1.085103 0.119885 0.076045 0.960143 0.064948 0.875622 0.000005 20 H 8.903742 -2.412007 8.049289 0.106846 1.119460 0.79391203E+01 0.77841732E+02 1.786919 1.650247 -1.034133 2.394722 0.997572 3.504953 9.826747 0.485634 1.286342 -0.707558 0.012797 0.045458 -0.013599 0.049144 0.003009 -0.005851 0.006805 -0.024512 -0.018200 -0.015149 -0.002187 0.017336 1.852051 1.652591 0.411014 -0.273051 2.191836 -0.445970 1.711727 0.000002 21 H 7.634845 -2.369048 9.949845 0.134360 0.944796 0.66773946E+01 0.61338082E+02 1.466076 1.416751 -0.812764 2.506603 0.999725 2.988957 7.550463 0.591523 1.127227 -0.747522 -0.003928 0.034558 0.015501 0.038078 0.004261 -0.007026 0.003699 -0.023733 -0.004998 -0.015857 0.001970 0.013887 1.463525 1.277534 -0.067452 -0.132927 1.662085 0.246682 1.450957 0.000002 22 H 7.102225 3.910536 9.583294 0.128135 1.059598 0.81622914E+01 0.80902344E+02 1.750188 1.700250 -1.035321 2.399734 0.997220 3.515719 10.037968 0.465278 1.328143 -0.699183 -0.013817 -0.032151 0.010114 0.036426 0.003619 -0.009992 -0.003397 -0.022690 -0.009635 -0.017018 0.001896 0.015122 1.745412 1.630270 0.261581 -0.173290 1.897436 -0.146680 1.708529 0.000018 23 H 8.413699 3.981118 7.691214 0.096015 1.054867 0.75941365E+01 0.74296089E+02 1.770016 1.654325 -1.060495 2.374208 0.996588 3.686091 10.628247 0.463259 1.351433 -0.692678 0.008923 -0.038928 -0.025058 0.047147 -0.004010 -0.008093 0.002967 -0.026159 -0.004686 -0.016795 0.001206 0.015590 1.822298 1.513503 -0.093893 -0.138135 2.150171 0.517939 1.803221 0.000009 24 H 3.471485 -1.846343 7.347969 0.446913 0.383040 0.22152870E+01 0.16172725E+02 0.970258 0.951630 -1.253391 2.498816 0.999888 1.968046 5.152441 0.547287 1.532984 -0.661025 0.024626 -0.006854 0.005982 0.026253 -0.008148 0.004181 0.001301 0.017936 -0.006382 -0.011853 -0.002075 0.013928 0.975776 1.087631 -0.120339 0.076348 0.962277 -0.065211 0.877420 0.000005 25 H 4.655832 2.702499 2.544669 0.107787 1.116088 0.79078697E+01 0.77428024E+02 1.780012 1.644431 -1.017518 2.401331 0.997771 3.497453 9.786174 0.487825 1.282340 -0.708392 -0.012408 0.044824 0.013234 0.048356 -0.003815 -0.005858 -0.006637 -0.024702 -0.017833 -0.015410 -0.001983 0.017393 1.844594 1.646357 -0.408406 -0.271190 2.182457 0.443121 1.704969 0.000003 26 H 5.924729 2.745463 0.644113 0.134737 0.945439 0.66820894E+01 0.61386070E+02 1.465970 1.416593 -0.813514 2.505840 0.999723 2.989611 7.550034 0.592024 1.126183 -0.747767 0.003959 0.033894 -0.015079 0.037308 -0.004193 -0.006942 -0.004037 -0.023882 -0.004971 -0.015881 0.001813 0.014069 1.463443 1.277386 0.067480 -0.132892 1.662130 -0.246760 1.450813 0.000003 27 H 6.457349 9.025046 1.010664 0.128945 1.053101 0.81023099E+01 0.80179913E+02 1.745354 1.695945 -1.030511 2.402785 0.997311 3.505364 10.008596 0.464947 1.331209 -0.698606 0.014264 -0.031453 -0.010353 0.036055 -0.003263 -0.009739 0.003068 -0.023125 -0.009332 -0.016918 0.002040 0.014878 1.740511 1.626017 -0.260125 -0.172466 1.891431 0.145723 1.704083 0.000018 28 H 5.145875 -1.133376 2.902744 0.094309 1.064358 0.76752913E+01 0.75285183E+02 1.779671 1.662297 -1.062784 2.371612 0.996442 3.703771 10.690918 0.462528 1.350062 -0.692897 -0.008596 -0.038890 0.025544 0.047316 0.004289 -0.007999 -0.002996 -0.026919 -0.004318 -0.017078 0.001102 0.015976 1.832700 1.520522 0.094985 -0.139460 2.164150 -0.523428 1.813428 0.000009 29 C 0.489517 8.321289 2.233206 0.116108 24.662700 0.32213821E+03 0.70584189E+04 7.517251 6.107950 0.132169 2.074422 0.999178 25.490009 71.796290 0.643667 0.434290 -1.048332 0.026256 0.039437 0.019974 0.051416 -0.005830 0.039600 -0.007051 -0.006071 -0.065722 -0.049408 0.010914 0.038494 8.231496 6.666000 0.981915 -3.507285 8.226624 -0.435470 9.801864 0.000011 30 C 1.257931 8.287535 1.091601 -0.177987 30.404979 0.41950145E+03 0.97359151E+04 8.377354 6.789496 0.340385 2.088372 0.999763 28.723379 80.981916 0.640457 0.412072 -1.071261 0.008805 -0.004608 0.015910 0.018759 -0.007640 0.012935 0.010604 -0.034662 -0.018617 -0.027055 0.002647 0.024408 9.225333 7.883234 1.302929 -4.581270 8.174196 -0.842980 11.618569 0.000006 31 C 1.832653 9.459779 0.607034 0.105969 33.702651 0.41498656E+03 0.96205458E+04 9.266418 6.904881 -0.077633 1.992691 0.999391 26.339662 74.610743 0.613240 0.430834 -1.057703 0.002757 -0.003802 0.009493 0.010592 -0.007868 -0.001554 -0.009011 -0.014705 0.028415 -0.016576 0.000492 0.016084 11.199095 9.789080 0.712557 -6.801289 8.220919 0.223719 15.587284 0.000022 32 C 1.572640 0.393815 1.302845 -0.189150 31.847071 0.46576634E+03 0.11193007E+05 8.876938 7.303387 -0.023095 1.968915 0.998261 30.308524 89.458471 0.593493 0.429449 -1.051075 0.008161 -0.005225 0.013079 0.016278 0.005426 0.004064 -0.019613 -0.019173 -0.008046 -0.020164 -0.004851 0.025015 9.823949 8.342069 0.200518 -4.575103 8.076316 1.370478 13.053463 0.000039 33 C 0.779751 0.341646 2.443814 0.108750 25.886322 0.34590233E+03 0.77524775E+04 7.911600 6.424821 -0.074644 2.001188 0.998086 26.442190 76.520966 0.610688 0.447507 -1.035499 0.007086 -0.053226 0.011843 0.054986 -0.017786 0.032274 0.007012 0.005507 -0.032159 -0.041172 0.005437 0.035735 8.754090 7.360061 0.857817 -3.657511 8.433327 0.500572 10.468881 0.000032 34 C 4.004457 3.206782 8.360752 0.117728 24.623174 0.32152152E+03 0.70422511E+04 7.515240 6.107439 0.126629 2.073108 0.999139 25.458516 71.717974 0.642784 0.435050 -1.047766 -0.027300 0.042788 -0.020160 0.054613 0.005489 0.038565 0.006161 -0.006537 -0.063496 -0.048096 0.011120 0.036975 8.228839 6.664419 -0.978514 -3.506063 8.221370 0.431778 9.800728 0.000011 35 C 3.236043 3.173025 9.502357 -0.177098 30.371868 0.41895138E+03 0.97200876E+04 8.372474 6.786002 0.344512 2.090243 0.999768 28.701128 80.909912 0.640478 0.412188 -1.071171 -0.010672 -0.003236 -0.015386 0.019002 0.005648 0.012434 -0.009554 -0.036327 -0.020613 -0.026055 0.001454 0.024601 9.219315 7.877696 -1.300253 -4.576914 8.170243 0.839175 11.610005 0.000006 36 C 2.661321 4.345268 9.986924 0.103839 33.736965 0.41551791E+03 0.96356520E+04 9.270425 6.907751 -0.084540 1.990400 0.999378 26.360411 74.672882 0.613338 0.430641 -1.057854 -0.003001 -0.000292 -0.009328 0.009803 0.007334 -0.000360 0.008590 -0.011711 0.029177 -0.015001 -0.000511 0.015511 11.204173 9.793956 -0.711843 -6.805075 8.222919 -0.225395 15.595643 0.000022 37 C 2.921334 5.508306 9.291113 -0.191017 31.933830 0.46745723E+03 0.11243112E+05 8.891293 7.315544 -0.018684 1.969527 0.998300 30.352444 89.607342 0.593169 0.429322 -1.051220 -0.006999 -0.004291 -0.013301 0.015630 -0.005780 0.004657 0.019595 -0.018631 -0.006572 -0.020638 -0.004172 0.024810 9.840946 8.356182 -0.196310 -4.584742 8.084804 -1.379276 13.081853 0.000039 38 C 3.714223 5.456139 8.150144 0.112627 25.742499 0.34334432E+03 0.76801971E+04 7.878681 6.397364 -0.059723 2.006893 0.998156 26.350797 76.160254 0.612576 0.446996 -1.035887 -0.006365 -0.052525 -0.013808 0.054682 0.018423 0.031525 -0.007064 0.003617 -0.036749 -0.041468 0.006270 0.035198 8.717415 7.324447 -0.849010 -3.637671 8.406962 -0.508459 10.420837 0.000032 39 C 8.537257 -3.206801 8.360752 0.116107 24.662721 0.32213855E+03 0.70584287E+04 7.517259 6.107956 0.132166 2.074421 0.999178 25.490024 71.796371 0.643666 0.434291 -1.048331 -0.026256 -0.039437 -0.019973 0.051416 -0.005830 0.039601 -0.007051 -0.006071 -0.065722 -0.049409 0.010914 0.038495 8.231505 6.666007 0.981916 -3.507289 8.226632 -0.435470 9.801875 0.000011 40 C 7.768843 -3.173047 9.502357 -0.177988 30.405038 0.41950246E+03 0.97359452E+04 8.377368 6.789507 0.340381 2.088370 0.999763 28.723411 80.982060 0.640456 0.412072 -1.071260 -0.008804 0.004608 -0.015910 0.018759 -0.007640 0.012935 0.010604 -0.034662 -0.018617 -0.027056 0.002647 0.024408 9.225349 7.883249 1.302932 -4.581280 8.174207 -0.842984 11.618592 0.000006 41 C 7.194121 -4.345291 9.986924 0.105968 33.702649 0.41498645E+03 0.96205430E+04 9.266419 6.904881 -0.077634 1.992691 0.999391 26.339662 74.610753 0.613240 0.430834 -1.057703 -0.002757 0.003802 -0.009493 0.010592 -0.007868 -0.001554 -0.009011 -0.014704 0.028415 -0.016576 0.000492 0.016084 11.199097 9.789083 0.712557 -6.801292 8.220919 0.223719 15.587290 0.000022 42 C 7.454134 4.720673 9.291113 -0.189152 31.847106 0.46576698E+03 0.11193027E+05 8.876946 7.303394 -0.023096 1.968915 0.998261 30.308549 89.458576 0.593492 0.429449 -1.051075 -0.008161 0.005226 -0.013079 0.016278 0.005426 0.004064 -0.019613 -0.019173 -0.008046 -0.020164 -0.004851 0.025015 9.823959 8.342077 0.200517 -4.575108 8.076322 1.370480 13.053478 0.000038 43 C 8.247023 4.772842 8.150144 0.108749 25.886339 0.34590260E+03 0.77524857E+04 7.911606 6.424825 -0.074647 2.001187 0.998086 26.442207 76.521052 0.610687 0.447507 -1.035499 -0.007086 0.053226 -0.011843 0.054986 -0.017786 0.032274 0.007013 0.005507 -0.032159 -0.041173 0.005437 0.035735 8.754097 7.360067 0.857817 -3.657514 8.433334 0.500573 10.468890 0.000032 44 C 5.022317 1.907706 2.233206 0.117728 24.623177 0.32152160E+03 0.70422529E+04 7.515240 6.107439 0.126629 2.073108 0.999139 25.458516 71.717969 0.642784 0.435050 -1.047766 0.027300 -0.042788 0.020160 0.054613 0.005490 0.038565 0.006161 -0.006537 -0.063496 -0.048096 0.011120 0.036975 8.228839 6.664420 -0.978514 -3.506063 8.221369 0.431778 9.800729 0.000011 45 C 5.790731 1.941463 1.091601 -0.177099 30.371897 0.41895190E+03 0.97201027E+04 8.372481 6.786008 0.344511 2.090243 0.999768 28.701141 80.909969 0.640477 0.412188 -1.071171 0.010672 0.003236 0.015386 0.019003 0.005648 0.012434 -0.009553 -0.036326 -0.020613 -0.026055 0.001454 0.024601 9.219323 7.877704 -1.300255 -4.576919 8.170248 0.839178 11.610017 0.000006 46 C 6.365453 0.769220 0.607034 0.103839 33.736958 0.41551773E+03 0.96356470E+04 9.270425 6.907750 -0.084541 1.990400 0.999378 26.360406 74.672870 0.613338 0.430641 -1.057854 0.003001 0.000292 0.009328 0.009803 0.007334 -0.000360 0.008590 -0.011711 0.029176 -0.015000 -0.000511 0.015511 11.204174 9.793957 -0.711842 -6.805077 8.222918 -0.225396 15.595646 0.000023 47 C 6.105440 -0.393818 1.302845 -0.191018 31.933837 0.46745738E+03 0.11243116E+05 8.891295 7.315546 -0.018685 1.969527 0.998300 30.352447 89.607353 0.593169 0.429322 -1.051220 0.006999 0.004291 0.013301 0.015630 -0.005780 0.004657 0.019595 -0.018631 -0.006572 -0.020638 -0.004172 0.024810 9.840949 8.356183 -0.196309 -4.584743 8.084805 -1.379278 13.081858 0.000038 48 C 5.312551 -0.341651 2.443814 0.112627 25.742478 0.34334397E+03 0.76801871E+04 7.878675 6.397359 -0.059722 2.006893 0.998156 26.350782 76.160191 0.612577 0.446996 -1.035887 0.006365 0.052525 0.013808 0.054682 0.018423 0.031524 -0.007064 0.003617 -0.036749 -0.041468 0.006270 0.035198 8.717409 7.324440 -0.849008 -3.637668 8.406958 -0.508460 10.420830 0.000032 49 N 0.247694 -0.783545 2.912915 -0.222958 32.328845 0.51122264E+03 0.12296626E+05 8.451786 7.319069 0.061648 2.057720 0.998036 27.421967 75.270673 0.648033 0.392946 -1.098985 0.110345 -0.003862 -0.122822 0.165155 -0.000711 0.051360 0.012810 -0.104272 -0.169677 -0.094770 0.012980 0.081791 9.049122 7.301736 0.984785 -3.056588 9.654525 -0.012496 10.191105 0.000021 50 N 4.246280 4.330950 7.681043 -0.226484 32.444211 0.51358835E+03 0.12368793E+05 8.473910 7.337567 0.059417 2.055906 0.998016 27.484909 75.509899 0.646954 0.393116 -1.098778 -0.108502 -0.003425 0.122472 0.163658 0.000471 0.051989 -0.013106 -0.105111 -0.161882 -0.094320 0.013270 0.081050 9.073930 7.322035 -0.987003 -3.068263 9.676376 0.012337 10.223379 0.000021 51 N 8.779080 5.898033 7.681043 -0.222958 32.328839 0.51122252E+03 0.12296623E+05 8.451785 7.319067 0.061649 2.057721 0.998036 27.421966 75.270667 0.648033 0.392946 -1.098985 -0.110345 0.003862 0.122822 0.165155 -0.000711 0.051360 0.012811 -0.104272 -0.169676 -0.094770 0.012980 0.081791 9.049120 7.301735 0.984784 -3.056588 9.654523 -0.012496 10.191103 0.000021 52 N 4.780494 0.783538 2.912915 -0.226484 32.444202 0.51358817E+03 0.12368787E+05 8.473907 7.337566 0.059417 2.055906 0.998016 27.484903 75.509872 0.646954 0.393116 -1.098778 0.108502 0.003425 -0.122472 0.163658 0.000471 0.051989 -0.013106 -0.105111 -0.161882 -0.094320 0.013270 0.081050 9.073928 7.322033 -0.987002 -3.068263 9.676373 0.012338 10.223377 0.000021 53 O 7.610880 1.032407 4.862839 -0.818508 46.847588 0.73720300E+03 0.19086821E+05 10.233633 8.276208 0.371041 2.134906 0.996418 30.518883 81.976385 0.678973 0.348423 -1.152980 0.053693 -0.004831 -0.067295 0.086226 -0.014979 -0.007912 -0.006523 -0.031860 -0.057626 -0.026209 -0.005465 0.031674 12.048478 12.917380 -6.139248 -3.952407 13.537597 4.200833 9.690457 0.000017 54 O 0.808361 -0.860266 6.015885 -0.819935 41.426273 0.72723678E+03 0.18802603E+05 9.386623 8.261433 0.193512 2.072793 0.996221 30.844029 83.337819 0.673128 0.351938 -1.147780 -0.062893 0.074551 0.043647 0.106857 -0.008896 0.022745 -0.004145 0.049268 -0.027444 -0.021629 -0.019721 0.041350 10.171666 14.658591 -3.015958 1.943435 8.446372 -1.122815 7.410035 -0.000002 55 O 6.465140 3.068080 5.563735 -0.833175 46.389262 0.77208311E+03 0.20269841E+05 10.154416 8.511214 0.193219 2.065480 0.996645 31.270316 85.232622 0.663086 0.351844 -1.147468 0.025761 0.091432 -0.071937 0.119157 -0.017396 -0.007152 -0.013280 -0.013485 -0.045463 -0.027198 -0.000295 0.027493 11.551547 9.513162 -4.141232 -0.374950 18.393953 1.422137 6.747525 0.000010 56 O 7.280029 1.462739 7.324874 -0.735104 23.284141 0.38956607E+03 0.86499578E+04 6.302305 5.951711 0.589372 2.265629 0.998702 26.580957 67.394393 0.808983 0.340984 -1.152464 -0.043596 -0.064100 0.034309 0.084773 0.046702 0.049343 0.011911 0.095302 -0.074538 -0.058178 -0.041288 0.099465 6.441988 6.661576 0.541226 1.804321 5.520450 0.672128 7.143939 0.000024 57 O 5.948694 6.146906 5.731119 -0.816377 46.790550 0.73598332E+03 0.19048182E+05 10.228013 8.271307 0.360455 2.132296 0.996568 30.486284 81.885247 0.678905 0.348587 -1.152794 -0.053031 -0.004387 0.066382 0.085077 0.015782 -0.007642 0.005981 -0.034875 -0.060516 -0.026766 -0.006993 0.033759 12.042255 12.910759 6.136471 -3.950717 13.529837 -4.199142 9.686169 0.000017 58 O 3.685613 4.254236 4.578073 -0.821470 41.469321 0.72820308E+03 0.18833636E+05 9.392642 8.266770 0.196813 2.073517 0.996281 30.862191 83.397369 0.672936 0.351925 -1.147802 0.063541 0.074535 -0.044142 0.107431 0.009205 0.022395 0.003644 0.048792 -0.026979 -0.021645 -0.019243 0.040889 10.178205 14.668291 3.018395 1.945094 8.452293 1.123951 7.414030 -0.000001 59 O 7.094434 -2.046419 5.030223 -0.834716 46.505013 0.77437477E+03 0.20346340E+05 10.171684 8.524431 0.188968 2.063616 0.996579 31.312482 85.399189 0.662461 0.351893 -1.147356 -0.026911 0.090216 0.072617 0.118897 0.014446 -0.006927 0.013929 -0.012408 -0.041070 -0.025705 0.001267 0.024437 11.571766 9.531149 4.150704 -0.375714 18.425976 -1.425366 6.758174 0.000010 60 O 6.279545 6.577243 3.269084 -0.735538 23.297150 0.38989120E+03 0.86590456E+04 6.302948 5.952052 0.587470 2.265228 0.998689 26.582910 67.408213 0.809391 0.340739 -1.152663 0.044626 -0.064480 -0.033660 0.085335 -0.045717 0.049132 -0.011775 0.094501 -0.073495 -0.057399 -0.040974 0.098373 6.442727 6.663791 -0.542264 1.804328 5.520986 -0.671852 7.143403 0.000023 61 O 1.415894 4.082081 5.731119 -0.818508 46.847573 0.73720273E+03 0.19086812E+05 10.233632 8.276207 0.371040 2.134906 0.996418 30.518875 81.976364 0.678973 0.348423 -1.152980 -0.053693 0.004831 0.067295 0.086226 -0.014979 -0.007912 -0.006523 -0.031859 -0.057626 -0.026209 -0.005465 0.031674 12.048476 12.917379 -6.139247 -3.952407 13.537594 4.200833 9.690456 0.000017 62 O 8.218413 5.974754 4.578073 -0.819935 41.426257 0.72723646E+03 0.18802592E+05 9.386619 8.261430 0.193514 2.072794 0.996221 30.844027 83.337800 0.673128 0.351938 -1.147780 0.062893 -0.074551 -0.043647 0.106857 -0.008896 0.022745 -0.004145 0.049268 -0.027444 -0.021629 -0.019721 0.041350 10.171661 14.658583 -3.015956 1.943434 8.446368 -1.122814 7.410032 -0.000001 63 O 2.561634 2.046408 5.030223 -0.833175 46.389245 0.77208279E+03 0.20269830E+05 10.154412 8.511212 0.193220 2.065481 0.996645 31.270311 85.232599 0.663086 0.351844 -1.147468 -0.025761 -0.091432 0.071937 0.119157 -0.017396 -0.007152 -0.013280 -0.013485 -0.045464 -0.027198 -0.000295 0.027493 11.551542 9.513159 -4.141230 -0.374950 18.393946 1.422136 6.747523 0.000010 64 O 1.746745 3.651749 3.269084 -0.735104 23.284131 0.38956583E+03 0.86499513E+04 6.302302 5.951709 0.589373 2.265629 0.998702 26.580954 67.394378 0.808983 0.340984 -1.152464 0.043596 0.064099 -0.034309 0.084773 0.046702 0.049343 0.011911 0.095302 -0.074539 -0.058178 -0.041288 0.099465 6.441986 6.661574 0.541226 1.804320 5.520447 0.672128 7.143936 0.000024 65 O 3.078080 -1.032418 4.862839 -0.816377 46.790511 0.73598265E+03 0.19048160E+05 10.228006 8.271302 0.360456 2.132296 0.996568 30.486274 81.885203 0.678905 0.348587 -1.152794 0.053031 0.004387 -0.066382 0.085077 0.015782 -0.007642 0.005981 -0.034875 -0.060516 -0.026766 -0.006993 0.033759 12.042247 12.910750 6.136465 -3.950714 13.529826 -4.199139 9.686164 0.000016 66 O 5.341161 0.860252 6.015885 -0.821470 41.469324 0.72820314E+03 0.18833637E+05 9.392642 8.266770 0.196814 2.073517 0.996281 30.862194 83.397373 0.672936 0.351925 -1.147802 -0.063541 -0.074535 0.044142 0.107431 0.009205 0.022395 0.003644 0.048792 -0.026979 -0.021646 -0.019244 0.040889 10.178204 14.668290 3.018395 1.945094 8.452293 1.123952 7.414030 -0.000001 67 O 1.932340 7.160907 5.563735 -0.834715 46.504992 0.77437438E+03 0.20346327E+05 10.171681 8.524429 0.188968 2.063616 0.996579 31.312475 85.399165 0.662461 0.351893 -1.147356 0.026911 -0.090216 -0.072617 0.118897 0.014446 -0.006927 0.013929 -0.012408 -0.041070 -0.025705 0.001267 0.024437 11.571762 9.531146 4.150701 -0.375714 18.425969 -1.425365 6.758173 0.000009 68 O 2.747229 -1.462755 7.324874 -0.735538 23.297159 0.38989139E+03 0.86590511E+04 6.302950 5.952054 0.587468 2.265228 0.998689 26.582913 67.408231 0.809390 0.340739 -1.152663 -0.044626 0.064480 0.033659 0.085335 -0.045717 0.049132 -0.011775 0.094502 -0.073495 -0.057399 -0.040975 0.098373 6.442729 6.663794 -0.542265 1.804329 5.520988 -0.671852 7.143405 0.000024 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 0.000992 The total net atomic charge of the unit cell is -0.000001 Accuracy of reproducing the electrostatic potential in the unit cell: The inner radius (bohr) = 5.0000 The outer radius (bohr) = 12.0000 Valid grid points have density less than (e/(bohr^3)) = 0.0001 The number of valid grid points were= 8054 The rms potential error without charges in kcal/mol is= 4.96127 The rms potential error with partial charges in kcal/mol is= 0.90928 The RRMSE value at monopole order= 0.18328 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.89869 The RRMSE value at monopole order with cloud penetration is= 0.18114 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.30800 The RRMSE value at dipole order= 0.06208 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.29619 The RRMSE value at dipole order with cloud penetration= 0.05970 ****************************************************** 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.