218 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 18.852300 0.000000 0.000000 }, { 9.278247 16.411074 0.000000 }, { 9.278247 5.412835 15.492726 }] Ni 10.351059 4.891256 2.256825 0.973841 Ni 8.353338 7.168145 3.873181 0.973712 Ni 9.352199 4.308531 5.489538 0.973871 Ni 27.057735 16.932653 13.235901 0.976898 Ni 29.055456 14.655764 11.619544 0.976877 Ni 28.056596 17.515378 10.003188 0.962762 H 24.777903 9.700637 13.246281 0.114285 H 26.392459 11.237557 12.576995 0.115735 H 23.976982 14.256284 13.706415 0.115740 H 22.344501 12.757299 14.324574 0.116909 H 12.654313 5.809649 0.554640 0.098396 H 25.865515 13.840278 4.788802 0.114736 H 26.551388 15.307238 6.460467 0.115828 H 27.157482 12.189783 8.937754 0.116197 H 26.431664 10.724815 7.318764 0.117393 H 8.351734 9.814925 5.301611 0.098271 H 20.639039 18.044544 11.486307 0.114641 H 22.771552 17.626796 12.319816 0.116085 H 24.210588 17.509469 8.559731 0.115652 H 22.102277 17.867647 7.710730 0.117112 H 11.285224 3.213824 7.517071 0.098247 H 16.621852 15.940719 9.992808 0.114637 H 14.489339 15.291638 10.662094 0.116082 H 31.902603 18.880010 9.532674 0.115652 H 5.880367 3.152291 8.914515 0.117110 H 7.419173 2.755522 7.191723 0.098250 H 22.057041 11.618453 2.957561 0.114305 H 20.442485 11.743366 1.285896 0.115751 H 32.136209 15.094322 14.301335 0.115753 H 5.638143 9.592326 0.427599 0.116919 H 6.050084 8.472166 2.444752 0.098379 H 20.969429 7.239051 11.752782 0.114723 H 20.283556 5.177085 10.919273 0.115815 H 28.955709 20.277724 14.679358 0.116183 H 11.125033 0.465395 0.035633 0.117385 H 10.352663 2.669777 0.229292 0.098283 H 12.630891 12.123272 2.246445 0.114762 H 11.016335 10.586352 2.915731 0.115672 H 13.431812 7.567625 1.786311 0.115589 H 15.064293 9.066610 1.168152 0.117715 H 24.754481 16.014260 14.938086 0.097625 H 11.543279 7.983631 10.703924 0.114852 H 10.857406 6.516671 9.032259 0.115708 H 10.251312 9.634126 6.554972 0.115612 H 10.977130 11.099094 8.173962 0.117514 H 29.057060 12.008984 10.191115 0.097394 H 16.769755 3.779365 4.006419 0.114884 H 14.637242 4.197113 3.172910 0.115989 H 13.198206 4.314440 6.932995 0.115814 H 15.306517 3.956262 7.781996 0.117588 H 26.123570 18.610085 7.975655 0.098396 H 20.786942 5.883190 5.499918 0.114881 H 22.919455 6.532271 4.830632 0.115986 H 5.506191 2.943899 5.960052 0.115814 H 31.528427 18.671618 6.578211 0.117588 H 29.989621 19.068387 8.301003 0.098399 H 15.351753 10.205456 12.535165 0.114774 H 16.966309 10.080543 14.206830 0.115687 H 5.272585 6.729587 1.191391 0.115600 H 31.770651 12.231583 15.065127 0.117722 H 31.358710 13.351743 13.047974 0.097617 H 16.439365 14.584858 3.739944 0.114843 H 17.125238 16.646824 4.573453 0.115697 H 8.453085 1.546185 0.813368 0.115598 H 26.283761 21.358514 15.457093 0.117506 H 27.056131 19.154132 15.263434 0.097399 H 22.559637 8.647385 13.007693 0.124764 H 24.275307 12.191082 3.873181 0.124760 H 18.630446 17.353374 10.231396 0.124799 H 14.849157 13.176524 2.485033 0.123984 H 13.133487 9.632827 11.619544 0.123973 H 18.778349 4.470535 5.261330 0.124715 C 24.617105 10.630765 13.348533 -0.157092 C 25.607879 11.545319 13.019157 -0.097787 C 24.163116 13.325539 13.681781 -0.095300 C 23.176742 12.435549 13.995974 -0.148864 C 23.361626 11.085042 13.844610 0.071562 C 25.490982 12.866860 13.310730 -0.017463 C 22.429746 10.097173 14.442319 0.039182 C 12.418512 5.018680 0.085985 0.028519 C 26.541641 13.892678 12.996848 0.607299 C 26.137464 13.501810 5.633155 -0.156369 C 26.616984 14.368863 6.605169 -0.098137 C 26.961612 12.514344 8.067217 -0.094432 C 26.478833 11.654188 7.123400 -0.148172 C 26.057679 12.104680 5.898391 0.072773 C 27.178504 13.917112 7.756588 -0.016994 C 25.806610 11.176124 4.768661 0.038511 C 7.623443 9.955797 4.709479 0.028291 C 27.732175 14.811037 8.828530 0.606165 C 21.369586 17.943922 10.888288 -0.156413 C 22.653327 17.768991 11.386224 -0.097746 C 23.491975 17.690741 9.153257 -0.095732 C 22.231783 17.848614 8.652533 -0.148446 C 21.147147 17.978027 9.481858 0.072082 C 23.746206 17.796163 10.579983 -0.016817 C 19.828571 18.435087 8.977880 0.038822 C 10.480628 2.832087 7.845362 0.028313 C 25.156276 17.634991 11.070327 0.606505 C 15.891305 16.538462 9.890556 -0.156415 C 14.607564 16.126087 10.219932 -0.097745 C 32.621216 18.259908 9.557308 -0.095732 C 15.029108 18.680542 9.243115 -0.148440 C 16.113744 17.854940 9.394479 0.072073 C 13.514685 16.878250 9.928359 -0.016819 C 17.432320 18.179965 8.796770 0.038831 C 17.502016 18.982584 7.660378 0.028320 C 30.956915 16.468503 10.242241 0.606516 C 22.217839 11.215140 2.113208 -0.157058 C 21.227065 11.224439 1.141194 -0.097766 C 31.950075 15.424563 15.171872 -0.095274 C 23.658202 10.008661 0.622963 -0.148861 C 23.473318 10.596990 1.847972 0.071592 C 21.343962 10.513300 -0.010225 -0.017425 C 24.405198 10.358555 2.977702 0.039172 C 25.138185 9.175479 3.036884 0.028567 C 29.571550 15.884109 14.410559 0.607294 C 20.697480 6.553583 12.350801 -0.156407 C 20.217960 5.349983 11.852865 -0.098165 C 29.151579 20.992496 14.085832 -0.094456 C 20.356111 5.756128 14.586556 -0.148182 C 20.777265 6.764002 13.757231 0.072745 C 19.656440 4.411996 12.659106 -0.017025 C 21.028334 8.136777 14.261209 0.038512 C 20.359201 8.595146 15.393727 0.028295 C 28.381016 19.516272 12.168762 0.606150 C 12.791689 11.193144 2.144193 -0.156730 C 11.800915 10.278590 2.473569 -0.097719 C 13.245678 8.498370 1.810945 -0.094915 C 14.232052 9.388360 1.496752 -0.147904 C 14.047168 10.738867 1.648116 0.073919 C 11.917812 8.957049 2.181996 -0.018952 C 14.979048 11.726736 1.050407 0.037147 C 24.990282 16.805229 15.406741 0.029876 C 10.867153 7.931231 2.495878 0.607448 C 11.271330 8.322099 9.859571 -0.156575 C 10.791810 7.455046 8.887557 -0.097672 C 10.447182 9.309565 7.425509 -0.094998 C 10.929961 10.169721 8.369326 -0.148144 C 11.351115 9.719229 9.594335 0.074020 C 10.230290 7.906797 7.736138 -0.018927 C 11.602184 10.647785 10.724065 0.037115 C 29.785351 11.868112 10.783247 0.029525 C 9.676619 7.012872 6.664196 0.607444 C 16.039208 3.879987 4.604438 -0.156271 C 14.755467 4.054918 4.106502 -0.097337 C 13.916819 4.133168 6.339469 -0.094628 C 15.177011 3.975295 6.840193 -0.147946 C 16.261647 3.845882 6.010868 0.073181 C 13.662588 4.027746 4.912743 -0.018329 C 17.580223 3.388822 6.514846 0.038242 C 26.928166 18.991822 7.647364 0.028836 C 12.252518 4.188918 4.422399 0.607312 C 21.517489 5.285447 5.602170 -0.156274 C 22.801230 5.697822 5.272794 -0.097338 C 4.787578 3.564001 5.935418 -0.094629 C 22.379686 3.143367 6.249611 -0.147941 C 21.295050 3.968969 6.098247 0.073171 C 5.041809 4.945659 5.564367 -0.018332 C 19.976474 3.643944 6.695956 0.038253 C 19.906778 2.841325 7.832348 0.028836 C 6.451879 5.355406 5.250485 0.607318 C 15.190955 10.608769 13.379518 -0.156693 C 16.181729 10.599470 14.351532 -0.097699 C 5.458719 6.399346 0.320854 -0.094891 C 13.750592 11.815248 14.869763 -0.147896 C 13.935476 11.226919 13.644754 0.073955 C 6.786585 5.897774 0.010225 -0.018909 C 13.003596 11.465354 12.515024 0.037148 C 12.270609 12.648430 12.455842 0.029818 C 7.837244 5.939800 1.082167 0.607439 C 16.711314 15.270326 3.141925 -0.156609 C 17.190834 16.473926 3.639861 -0.097692 C 8.257215 0.831413 1.406894 -0.095023 C 17.052683 16.067781 0.906170 -0.148157 C 16.631529 15.059907 1.735495 0.073992 C 8.474107 1.000839 2.833620 -0.018968 C 16.380460 13.687132 1.231517 0.037106 C 17.049593 13.228763 0.098999 0.029576 C 9.027778 2.307637 3.323964 0.607442 C 22.080934 8.918027 13.782329 -0.157831 C 24.754010 11.370528 3.873181 -0.157811 C 18.630446 17.903286 9.456760 -0.157725 C 15.327860 12.905882 1.710397 -0.158902 C 12.654784 10.453381 11.619544 -0.158843 C 18.778348 3.920623 6.035966 -0.157891 N 11.406219 4.294599 0.549062 -0.156260 N 7.298085 8.976973 3.873181 -0.156202 N 9.352198 3.096305 7.197146 -0.156273 N 26.002482 17.529255 14.943509 -0.161612 N 30.110709 12.846936 11.619544 -0.161564 N 28.056596 18.727604 8.295580 -0.154109 O 27.376898 13.590944 12.109734 -0.524930 O 26.484910 14.963585 13.651880 -0.549737 O 27.327592 15.999279 8.836276 -0.513462 O 28.550033 14.283478 9.623462 -0.546309 O 25.304690 17.086316 12.189522 -0.520416 O 26.060588 18.063244 10.310099 -0.546883 O 30.808501 15.592906 11.129355 -0.520491 O 30.052603 17.044940 9.587209 -0.546886 O 28.736293 16.821101 14.402813 -0.524825 O 29.628281 14.912517 13.615627 -0.549685 O 28.785599 19.117043 11.049567 -0.513473 O 27.563158 18.939827 12.928990 -0.546368 O 10.031896 8.232965 3.382992 -0.516357 O 10.923884 6.860324 1.840846 -0.545790 O 10.081202 5.824630 6.656450 -0.516336 O 8.858761 7.540431 5.869264 -0.545835 O 12.104104 4.737593 3.303204 -0.516272 O 11.348206 3.760665 5.182627 -0.545825 O 6.600293 6.231003 4.363371 -0.516336 O 7.356191 4.778969 5.905517 -0.545826 O 8.672501 5.002808 1.089913 -0.516254 O 7.780513 6.911392 1.877099 -0.545723 O 8.623195 2.706866 4.443159 -0.516365 O 9.845636 2.884082 2.563736 -0.545901 O 9.352199 5.455977 3.873181 -0.721884 O 28.056596 16.367932 11.619544 -0.711030 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 Ni 10.351059 4.891256 2.256825 0.973841 89.143848 0.15674992E+04 0.47117058E+05 16.065634 12.759799 0.655274 2.130119 0.992030 42.256289 107.554842 0.523147 0.389504 -1.166276 -0.032822 0.018562 0.053180 0.065192 0.031930 0.019513 0.001369 -0.003007 -0.078939 -0.037914 -0.010121 0.048035 20.666214 20.909234 -1.106924 -0.458692 19.227719 0.380227 21.861689 1.254278 2 Ni 8.353338 7.168145 3.873181 0.973712 89.146579 0.15675218E+04 0.47118115E+05 16.066198 12.760075 0.655233 2.130081 0.992035 42.258293 107.561927 0.523128 0.389515 -1.166263 0.032840 -0.056361 0.000013 0.065231 0.028938 0.023783 0.013860 0.032676 0.027959 -0.037891 -0.010215 0.048107 20.667111 20.910760 -0.798767 -0.893969 21.813016 -0.523014 19.277555 1.254103 3 Ni 9.352199 4.308531 5.489538 0.973871 89.141950 0.15674247E+04 0.47114008E+05 16.065064 12.759223 0.655542 2.130212 0.992032 42.255351 107.549659 0.523178 0.389487 -1.166295 0.000001 0.037780 -0.053221 0.065267 0.015091 0.010721 0.016407 0.056456 -0.079383 -0.038109 -0.010008 0.048117 20.665746 18.680247 0.150411 0.106901 21.453646 -0.586428 21.863345 1.255236 4 Ni 27.057735 16.932653 13.235901 0.976898 89.026154 0.15646659E+04 0.46998748E+05 16.037662 12.737178 0.679681 2.138268 0.992090 42.155483 107.171953 0.524427 0.388827 -1.167078 0.032270 -0.018586 -0.051619 0.063650 0.036374 0.020332 0.000237 -0.002057 -0.083727 -0.041217 -0.011760 0.052976 20.632769 20.880897 -1.108644 -0.441167 19.196300 0.372807 21.821110 -1.467167 5 Ni 29.055456 14.655764 11.619544 0.976877 89.026926 0.15646822E+04 0.46999408E+05 16.037802 12.737279 0.679529 2.138220 0.992093 42.156319 107.174645 0.524423 0.388829 -1.167075 -0.032264 0.054850 0.000523 0.063638 0.031154 0.027707 0.013580 0.035983 0.030380 -0.041154 -0.011874 0.053028 20.632952 20.881401 -0.781999 -0.901485 21.768037 -0.525860 19.249417 -1.467487 6 Ni 28.056596 17.515378 10.003188 0.962762 89.564070 0.15770656E+04 0.47487840E+05 16.125261 12.806753 0.659109 2.129260 0.992023 42.444249 108.210397 0.521571 0.389995 -1.165637 -0.000001 -0.034895 0.049154 0.060281 0.015229 0.010810 0.021125 0.056253 -0.085801 -0.043593 -0.006032 0.049625 20.743352 18.767186 0.143186 0.101682 21.525580 -0.589196 21.937290 1.134384 7 H 24.777903 9.700637 13.246281 0.114285 1.252390 0.92895668E+01 0.92725256E+02 1.784084 1.681174 -0.965971 2.415647 0.998243 3.304676 8.717288 0.537827 1.140936 -0.744868 0.011612 -0.037376 -0.003789 0.039321 -0.004019 -0.011950 0.001590 -0.008772 -0.050106 -0.022168 0.006461 0.015707 1.815462 1.621441 0.028859 -0.115272 2.402595 0.075312 1.422350 -0.000081 8 H 26.392459 11.237557 12.576995 0.115735 1.188764 0.85727393E+01 0.84403377E+02 1.760546 1.640467 -0.985770 2.407277 0.998191 3.339124 8.931167 0.528469 1.177190 -0.734389 0.029317 -0.012092 -0.023959 0.039746 -0.003680 -0.009932 0.008787 -0.004012 -0.024978 -0.015925 0.000533 0.015392 1.830076 2.256699 -0.124858 -0.519792 1.581298 0.103118 1.652232 -0.000098 9 H 23.976982 14.256284 13.706415 0.115740 1.133698 0.81974008E+01 0.80852541E+02 1.788477 1.666309 -0.984561 2.412900 0.997486 3.504004 9.786914 0.488903 1.270183 -0.711268 -0.012360 0.041412 -0.003990 0.043400 -0.007198 -0.005771 -0.001657 -0.008689 -0.046801 -0.017658 0.001386 0.016273 1.867505 1.535991 0.060076 -0.064572 2.588842 0.001078 1.477682 0.000004 10 H 22.344501 12.757299 14.324574 0.116909 1.285802 0.97659890E+01 0.99573299E+02 1.876514 1.770984 -1.032957 2.387347 0.997188 3.455787 9.479909 0.498810 1.204326 -0.728475 -0.032681 0.015809 0.012861 0.038515 -0.004998 -0.007848 -0.001241 0.002360 -0.053800 -0.020200 0.005130 0.015070 1.925389 2.317705 -0.096637 -0.439533 1.755112 0.038391 1.703348 -0.000036 11 H 12.654313 5.809649 0.554640 0.098396 1.226063 0.87332578E+01 0.88356068E+02 1.929884 1.748155 -1.493206 2.158061 0.992225 3.986754 11.636842 0.461351 1.312244 -0.698761 0.011290 0.034233 0.022730 0.042614 0.011163 0.003213 0.005539 0.000406 0.002331 -0.011818 -0.001923 0.013741 2.061515 1.659167 0.344809 -0.037021 2.540783 0.497228 1.984596 0.000213 12 H 25.865515 13.840278 4.788802 0.114736 1.248544 0.92531969E+01 0.92265780E+02 1.780076 1.677614 -0.963495 2.417231 0.998268 3.298557 8.694784 0.538560 1.140574 -0.744975 -0.008163 0.017874 -0.034130 0.039383 0.000544 0.009121 -0.004997 -0.029962 0.025784 -0.022116 0.006425 0.015690 1.811291 1.498756 -0.031643 0.347902 1.691628 -0.122191 2.243489 -0.000068 13 H 26.551388 15.307238 6.460467 0.115828 1.187211 0.85582378E+01 0.84218986E+02 1.758628 1.638789 -0.983134 2.408682 0.998213 3.335790 8.917984 0.528917 1.176774 -0.734506 -0.008852 0.038629 -0.003633 0.039797 -0.004044 0.009758 -0.005726 -0.019997 -0.002561 -0.015903 0.000522 0.015381 1.827976 1.384379 -0.039509 0.077191 2.576400 0.017537 1.523151 0.000042 14 H 27.157482 12.189783 8.937754 0.116197 1.131857 0.81805792E+01 0.80646964E+02 1.786843 1.664843 -0.983789 2.413732 0.997492 3.500095 9.774291 0.489000 1.270556 -0.711200 0.002491 -0.015747 0.040520 0.043544 0.003310 0.003979 -0.007896 -0.022164 0.030407 -0.017641 0.001365 0.016276 1.865755 1.547289 -0.048324 0.339853 1.585049 -0.102837 2.464926 -0.000002 15 H 26.431664 10.724815 7.318764 0.117393 1.282612 0.97354499E+01 0.99180758E+02 1.873278 1.768131 -1.031646 2.388397 0.997207 3.450246 9.459756 0.499264 1.204216 -0.728517 -0.001046 -0.037066 0.010657 0.038582 0.006524 0.005032 -0.005333 -0.028904 0.017117 -0.020150 0.005066 0.015084 1.921916 1.489405 0.020081 0.066390 2.553739 0.023820 1.722604 0.000005 16 H 8.351734 9.814925 5.301611 0.098271 1.226708 0.87386484E+01 0.88423669E+02 1.930484 1.748625 -1.493061 2.158014 0.992224 3.987940 11.640916 0.461319 1.312140 -0.698779 0.034090 -0.006338 0.024760 0.042607 0.001606 0.008068 0.006348 0.013682 -0.011635 -0.011839 -0.001887 0.013726 2.062240 2.254670 -0.257520 0.656083 1.760601 0.017207 2.171450 0.000210 17 H 20.639039 18.044544 11.486307 0.114641 1.249063 0.92580570E+01 0.92326655E+02 1.780569 1.678054 -0.963761 2.417036 0.998265 3.299435 8.697774 0.538488 1.140573 -0.744972 -0.026898 0.005830 0.028159 0.039375 -0.006175 -0.004053 -0.000579 0.027931 0.040774 -0.022121 0.006429 0.015693 1.811787 2.233054 -0.096833 -0.304074 1.374025 0.005720 1.828283 0.000064 18 H 22.771552 17.626796 12.319816 0.116085 1.186293 0.85503555E+01 0.84126180E+02 1.758124 1.638352 -0.983147 2.408876 0.998217 3.334503 8.915170 0.528807 1.177231 -0.734399 0.003834 -0.012334 0.037697 0.039848 0.001351 -0.004314 -0.005641 0.016746 0.038314 -0.015884 0.000494 0.015390 1.827452 1.635501 -0.082349 0.266506 1.396775 -0.222687 2.450079 -0.000029 19 H 24.210588 17.509469 8.559731 0.115652 1.133984 0.81998797E+01 0.80879822E+02 1.788471 1.666323 -0.984248 2.412978 0.997484 3.504109 9.786081 0.489025 1.269820 -0.711348 0.029885 -0.014081 -0.028125 0.043387 -0.006465 -0.005606 0.005217 0.019118 0.034160 -0.017647 0.001375 0.016272 1.867473 2.385197 -0.167715 -0.386376 1.470836 0.037149 1.746386 0.000002 20 H 22.102277 17.867647 7.710730 0.117112 1.284483 0.97533091E+01 0.99410212E+02 1.875174 1.769797 -1.032284 2.387842 0.997199 3.453462 9.471451 0.499000 1.204277 -0.728493 -0.002408 0.000155 -0.038467 0.038543 -0.005163 0.000189 0.005050 0.022373 0.042830 -0.020177 0.005103 0.015075 1.923975 1.807232 -0.109492 0.240595 1.513379 -0.139351 2.451315 -0.000002 21 H 11.285224 3.213824 7.517071 0.098247 1.226738 0.87391562E+01 0.88430065E+02 1.930509 1.748677 -1.492956 2.158053 0.992224 3.988018 11.641215 0.461312 1.312143 -0.698779 0.035307 0.019177 -0.014132 0.042592 0.007992 0.003487 -0.003275 0.009405 -0.026244 -0.011840 -0.001899 0.013739 2.062218 2.623654 0.325636 -0.325652 1.768389 -0.343678 1.794612 0.000220 22 H 16.621852 15.940719 9.992808 0.114637 1.249051 0.92579283E+01 0.92324738E+02 1.780525 1.678015 -0.963790 2.417016 0.998264 3.299452 8.697693 0.538508 1.140537 -0.744981 0.026898 -0.028506 0.003782 0.039375 -0.005863 -0.004494 -0.011149 -0.002324 -0.049990 -0.022121 0.006429 0.015692 1.811742 2.232992 -0.318986 0.008877 1.782383 -0.136962 1.419850 0.000063 23 H 14.489339 15.291638 10.662094 0.116082 1.186293 0.85503248E+01 0.84125413E+02 1.758086 1.638319 -0.983192 2.408853 0.998217 3.334495 8.914989 0.528830 1.177187 -0.734409 -0.003835 -0.031519 0.024076 0.039847 -0.003627 0.002699 -0.012985 -0.004278 -0.024753 -0.015883 0.000493 0.015390 1.827410 1.635465 0.224423 -0.165636 2.196764 -0.502187 1.650001 -0.000031 24 H 31.902603 18.880010 9.532674 0.115652 1.133937 0.81994678E+01 0.80874902E+02 1.788441 1.666296 -0.984123 2.413035 0.997487 3.504047 9.785919 0.489022 1.269843 -0.711343 -0.029886 0.031196 0.004017 0.043387 -0.007425 -0.004254 -0.004213 -0.007870 -0.046809 -0.017648 0.001376 0.016272 1.867441 2.385150 -0.420066 -0.030891 1.739519 -0.056729 1.477655 0.000002 25 H 5.880367 3.152291 8.914515 0.117110 1.284431 0.97527682E+01 0.99402785E+02 1.875079 1.769713 -1.032353 2.387814 0.997197 3.453381 9.470971 0.499030 1.204228 -0.728505 0.002407 0.036265 -0.012833 0.038544 -0.001525 -0.004936 -0.006198 -0.009830 -0.053769 -0.020177 0.005101 0.015075 1.923873 1.807136 0.191000 -0.182703 2.262373 -0.401045 1.702111 -0.000004 26 H 7.419173 2.755522 7.191723 0.098250 1.226729 0.87390677E+01 0.88428934E+02 1.930500 1.748668 -1.493000 2.158037 0.992223 3.987989 11.641110 0.461313 1.312143 -0.698779 -0.035307 0.007014 -0.022766 0.042592 0.005928 0.006394 0.000060 0.018947 0.002388 -0.011839 -0.001899 0.013738 2.062209 2.623641 -0.200026 0.414824 1.577729 -0.277065 1.985256 0.000220 27 H 22.057041 11.618453 2.957561 0.114305 1.252333 0.92890094E+01 0.92718246E+02 1.784032 1.681126 -0.965916 2.415685 0.998243 3.304533 8.716826 0.537834 1.140939 -0.744868 -0.011616 0.015905 0.034036 0.039323 -0.012604 0.000143 0.010411 0.016472 0.025627 -0.022164 0.006456 0.015709 1.815408 1.621388 -0.099302 0.065251 1.575847 0.364138 2.248989 -0.000080 28 H 20.442485 11.743366 1.285896 0.115751 1.188677 0.85719374E+01 0.84393395E+02 1.760455 1.640387 -0.985669 2.407334 0.998192 3.338949 8.930549 0.528484 1.177186 -0.734391 -0.029319 0.026609 0.003514 0.039749 -0.010589 -0.000200 0.011387 0.003434 -0.002644 -0.015922 0.000531 0.015391 1.829979 2.256570 -0.531852 0.053560 1.708648 0.058592 1.524719 -0.000097 29 H 32.136209 15.094322 14.301335 0.115753 1.133669 0.81970939E+01 0.80848388E+02 1.788412 1.666252 -0.984561 2.412914 0.997485 3.503887 9.786373 0.488925 1.270143 -0.711277 0.012361 -0.009890 -0.040413 0.043403 -0.007822 -0.004892 0.007341 0.017069 0.030477 -0.017657 0.001385 0.016272 1.867432 1.535935 -0.041142 0.078002 1.599175 0.346808 2.467186 0.000004 30 H 5.638143 9.592326 0.427599 0.116919 1.285733 0.97653030E+01 0.99564175E+02 1.876415 1.770897 -1.032895 2.387379 0.997189 3.455672 9.479374 0.498835 1.204292 -0.728483 0.032683 -0.017353 -0.010685 0.038516 -0.009056 -0.002134 0.007037 0.026055 0.017282 -0.020198 0.005126 0.015072 1.925284 2.317572 -0.446778 0.053732 1.732799 0.046148 1.725481 -0.000037 31 H 6.050084 8.472166 2.444752 0.098379 1.226095 0.87337018E+01 0.88363554E+02 1.930097 1.748334 -1.492918 2.158190 0.992228 3.987047 11.638700 0.461264 1.312446 -0.698719 -0.011285 -0.032753 -0.024811 0.042611 0.006713 0.009476 0.003905 -0.004274 -0.011660 -0.011817 -0.001920 0.013736 2.061749 1.659338 0.078790 0.337800 2.354998 0.562325 2.170911 0.000215 32 H 20.969429 7.239051 11.752782 0.114723 1.248596 0.92537193E+01 0.92272624E+02 1.780152 1.677683 -0.963505 2.417223 0.998268 3.298658 8.695230 0.538536 1.140604 -0.744967 0.008166 0.026326 -0.028127 0.039381 0.008792 -0.002496 -0.003256 -0.024998 0.040702 -0.022121 0.006433 0.015688 1.811372 1.498818 0.318019 -0.144624 2.107463 -0.267443 1.827834 -0.000068 33 H 20.283556 5.177085 10.919273 0.115815 1.187302 0.85591006E+01 0.84230042E+02 1.758753 1.638899 -0.983203 2.408641 0.998212 3.335980 8.918781 0.528883 1.176813 -0.734496 0.008852 -0.009311 -0.037664 0.039795 0.007881 -0.007038 -0.000968 -0.006382 0.038292 -0.015907 0.000525 0.015382 1.828113 1.384468 0.059851 -0.062762 1.648777 0.341712 2.451093 0.000043 34 H 28.955709 20.277724 14.679358 0.116183 1.131937 0.81813267E+01 0.80656405E+02 1.786943 1.664931 -0.983905 2.413665 0.997490 3.500283 9.775032 0.488980 1.270574 -0.711196 -0.002495 -0.033055 0.028230 0.043540 0.004850 0.001812 -0.007462 -0.020919 0.034144 -0.017642 0.001364 0.016278 1.865865 1.547373 0.304925 -0.157724 2.305317 -0.354451 1.744905 -0.000001 35 H 11.125033 0.465395 0.035633 0.117385 1.282700 0.97363539E+01 0.99193210E+02 1.873445 1.768278 -1.031584 2.388423 0.997209 3.450389 9.460595 0.499211 1.204304 -0.728497 0.001045 0.002170 0.038506 0.038581 0.006908 0.004498 -0.002332 -0.020338 0.042836 -0.020155 0.005074 0.015081 1.922095 1.489522 0.069312 -0.002941 1.828030 0.277469 2.448733 0.000008 36 H 10.352663 2.669777 0.229292 0.098283 1.226635 0.87378390E+01 0.88414033E+02 1.930475 1.748594 -1.492926 2.158091 0.992226 3.987814 11.640712 0.461300 1.312216 -0.698764 -0.034080 -0.021285 0.014152 0.042601 0.008144 -0.001144 0.004648 0.008817 -0.026228 -0.011837 -0.001887 0.013724 2.062247 2.254678 0.534496 -0.459506 2.137516 -0.114489 1.794546 0.000209 37 H 12.630891 12.123272 2.246445 0.114762 1.249852 0.92660404E+01 0.92432387E+02 1.781843 1.679193 -0.964846 2.416599 0.998258 3.300427 8.703526 0.538069 1.141139 -0.744830 -0.011472 0.037446 0.003693 0.039338 -0.004018 -0.011893 0.001567 -0.008846 -0.049965 -0.022097 0.006418 0.015679 1.813120 1.619477 0.028711 -0.115030 2.399117 0.075190 1.420766 0.000059 38 H 11.016335 10.586352 2.915731 0.115672 1.187081 0.85569742E+01 0.84203470E+02 1.758520 1.638683 -0.981357 2.409465 0.998220 3.335834 8.917948 0.528927 1.176795 -0.734503 -0.029286 0.012241 0.024027 0.039810 -0.003632 -0.010017 0.008711 -0.004051 -0.024959 -0.015961 0.000607 0.015354 1.827902 2.253812 -0.124801 -0.518903 1.579487 0.103001 1.650406 0.000070 39 H 13.431812 7.567625 1.786311 0.115589 1.133600 0.81961836E+01 0.80833705E+02 1.788085 1.665971 -0.982571 2.413808 0.997496 3.503128 9.782540 0.489070 1.269856 -0.711347 0.012551 -0.041417 0.003902 0.043452 -0.007210 -0.005750 -0.001655 -0.008672 -0.046961 -0.017691 0.001386 0.016305 1.867048 1.535579 0.059918 -0.064561 2.588196 0.001073 1.477370 -0.000006 40 H 15.064293 9.066610 1.168152 0.117715 1.282047 0.97308301E+01 0.99130820E+02 1.873514 1.768340 -1.031964 2.388571 0.997202 3.449315 9.459837 0.498924 1.205072 -0.728322 0.032850 -0.015679 -0.012976 0.038644 -0.004997 -0.007786 -0.001227 0.002586 -0.053732 -0.020139 0.005050 0.015088 1.922191 2.313565 -0.096558 -0.438446 1.752281 0.038344 1.700728 0.000019 41 H 24.754481 16.014260 14.938086 0.097625 1.228814 0.87558828E+01 0.88640892E+02 1.932554 1.750231 -1.492564 2.157908 0.992219 3.992082 11.655472 0.461158 1.311965 -0.698809 -0.011024 -0.034142 -0.022851 0.042537 0.011214 0.003178 0.005474 0.000367 0.002538 -0.011892 -0.001822 0.013714 2.064585 1.661192 0.345617 -0.036959 2.545188 0.498624 1.987375 -0.000260 42 H 11.543279 7.983631 10.703924 0.114852 1.249109 0.92590351E+01 0.92344372E+02 1.781120 1.678549 -0.964297 2.416945 0.998263 3.299201 8.699232 0.538180 1.141126 -0.744838 0.008131 -0.017786 0.034152 0.039355 0.000543 0.009091 -0.005003 -0.029940 0.025737 -0.022083 0.006403 0.015680 1.812372 1.499544 -0.031630 0.348201 1.692689 -0.122215 2.244884 0.000057 43 H 10.857406 6.516671 9.032259 0.115708 1.186827 0.85546536E+01 0.84174476E+02 1.758244 1.638443 -0.981155 2.409593 0.998222 3.335344 8.916156 0.528977 1.176770 -0.734510 0.008845 -0.038652 0.003643 0.039818 -0.004016 0.009797 -0.005692 -0.020043 -0.002446 -0.015957 0.000599 0.015358 1.827594 1.384106 -0.039458 0.077164 2.575841 0.017592 1.522834 0.000069 44 H 10.251312 9.634126 6.554972 0.115612 1.133499 0.81951853E+01 0.80821918E+02 1.788034 1.665906 -0.982464 2.413875 0.997497 3.503032 9.782360 0.489060 1.269912 -0.711335 -0.002454 0.015796 -0.040417 0.043464 0.003327 0.003994 -0.007889 -0.022205 0.030508 -0.017685 0.001393 0.016293 1.867033 1.548232 -0.048321 0.340159 1.586118 -0.102844 2.466747 -0.000008 45 H 10.977130 11.099094 8.173962 0.117514 1.282761 0.97373695E+01 0.99210328E+02 1.873843 1.768639 -1.032201 2.388237 0.997203 3.450544 9.462647 0.499026 1.204669 -0.728411 0.001053 0.037108 -0.010537 0.038590 0.006543 0.005031 -0.005337 -0.028907 0.016969 -0.020139 0.005037 0.015102 1.922529 1.489795 0.020133 0.066416 2.554622 0.023941 1.723171 0.000014 46 H 29.057060 12.008984 10.191115 0.097394 1.229249 0.87600082E+01 0.88693849E+02 1.933085 1.750705 -1.491755 2.158209 0.992214 3.993198 11.659788 0.461067 1.312057 -0.698791 -0.034041 0.006571 -0.024602 0.042511 0.001526 0.008066 0.006373 0.013567 -0.011620 -0.011864 -0.001794 0.013659 2.065157 2.258023 -0.258056 0.657533 1.762806 0.017274 2.174643 -0.000268 47 H 16.769755 3.779365 4.006419 0.114884 1.247221 0.92406654E+01 0.92107217E+02 1.778673 1.676369 -0.962503 2.417845 0.998279 3.296393 8.686757 0.538826 1.140427 -0.745018 0.026939 -0.005839 -0.028151 0.039399 -0.006163 -0.004075 -0.000577 0.027893 0.040703 -0.022088 0.006397 0.015690 1.809807 2.230277 -0.096661 -0.303732 1.372775 0.005722 1.826367 0.000060 48 H 14.637242 4.197113 3.172910 0.115989 1.185029 0.85384246E+01 0.83973805E+02 1.756482 1.636912 -0.979664 2.410556 0.998240 3.332014 8.904697 0.529219 1.176804 -0.734515 -0.003766 0.012313 -0.037732 0.039868 0.001331 -0.004273 -0.005647 0.016861 0.038291 -0.015937 0.000574 0.015363 1.825671 1.633812 -0.082191 0.265994 1.395625 -0.222390 2.447578 0.000073 49 H 13.198206 4.314440 6.932995 0.115814 1.132516 0.81864474E+01 0.80714104E+02 1.787048 1.665069 -0.982021 2.414262 0.997504 3.500977 9.775267 0.489161 1.269989 -0.711325 -0.029910 0.014066 0.028262 0.043488 -0.006479 -0.005617 0.005259 0.019126 0.034119 -0.017661 0.001366 0.016295 1.865910 2.382912 -0.167516 -0.386113 1.469768 0.037136 1.745050 -0.000009 50 H 15.306517 3.956262 7.781996 0.117588 1.282305 0.97328480E+01 0.99152938E+02 1.873483 1.768298 -1.031390 2.388723 0.997209 3.449490 9.459276 0.499043 1.204765 -0.728395 0.002433 -0.000193 0.038552 0.038630 -0.005139 0.000204 0.005080 0.022288 0.042832 -0.020139 0.005056 0.015083 1.922165 1.805399 -0.109300 0.240190 1.512158 -0.139152 2.448937 0.000021 51 H 26.123570 18.610085 7.975655 0.098396 1.226909 0.87405050E+01 0.88450342E+02 1.930948 1.749000 -1.493982 2.157638 0.992227 3.988534 11.644541 0.461178 1.312424 -0.698716 -0.035278 -0.019187 0.014216 0.042600 0.007964 0.003520 -0.003263 0.009422 -0.026389 -0.011867 -0.001881 0.013748 2.062724 2.624454 0.325872 -0.325905 1.768709 -0.343813 1.795009 -0.000045 52 H 20.786942 5.883190 5.499918 0.114881 1.247199 0.92404429E+01 0.92104112E+02 1.778616 1.676319 -0.962527 2.417826 0.998278 3.296406 8.686647 0.538850 1.140386 -0.745027 -0.026939 0.028501 -0.003771 0.039399 -0.005880 -0.004475 -0.011130 -0.002314 -0.049919 -0.022088 0.006398 0.015690 1.809746 2.230195 -0.318599 0.008926 1.780525 -0.136750 1.418518 0.000059 53 H 22.919455 6.532271 4.830632 0.115986 1.185037 0.85384773E+01 0.83974129E+02 1.756458 1.636891 -0.979706 2.410533 0.998239 3.332024 8.904601 0.529237 1.176767 -0.734523 0.003767 0.031559 -0.024067 0.039867 -0.003595 0.002666 -0.013004 -0.004201 -0.024888 -0.015937 0.000573 0.015364 1.825644 1.633791 0.223997 -0.165321 2.194609 -0.501540 1.648532 0.000070 54 H 5.506191 2.943899 5.960052 0.115814 1.132476 0.81860911E+01 0.80709802E+02 1.787018 1.665042 -0.981899 2.414316 0.997507 3.500919 9.775093 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0.038170 0.045046 -0.043599 0.008564 0.010604 0.003356 0.038058 -0.052791 0.015441 0.037350 11.448158 6.735849 0.348462 -1.282091 11.560525 6.280129 16.048101 0.021505 204 O 27.563158 18.939827 12.928990 -0.546368 39.906825 0.56815281E+03 0.13886957E+05 9.415069 7.472030 0.073461 2.066170 0.996865 28.148934 75.297474 0.680019 0.368505 -1.128397 0.018184 -0.008665 -0.032048 0.037852 -0.014149 0.001102 -0.052625 0.069349 -0.031243 -0.074331 0.026647 0.047684 11.304538 10.173993 5.032723 -3.150121 13.632495 -2.354721 10.107127 -0.037401 205 O 10.031896 8.232965 3.382992 -0.516357 39.215240 0.54220146E+03 0.13050975E+05 9.232365 7.214127 0.442728 2.193027 0.998788 27.273348 71.540926 0.706945 0.359947 -1.139191 0.019943 -0.036284 -0.014569 0.043892 -0.024505 -0.005141 -0.025402 0.039208 0.087445 -0.053633 0.015140 0.038493 11.476705 15.489310 1.260907 -6.834597 7.771998 -0.028814 11.168807 0.026722 206 O 10.923884 6.860324 1.840846 -0.545790 39.888984 0.56789146E+03 0.13879196E+05 9.412778 7.470658 0.070972 2.065509 0.996851 28.141606 75.278124 0.680023 0.368539 -1.128352 -0.020207 0.014086 0.029900 0.038739 -0.032505 0.047265 0.013040 -0.041658 0.041158 -0.072318 0.025520 0.046798 11.300963 8.176603 2.019390 -0.901657 17.671453 3.077906 8.054833 0.037524 207 O 10.081202 5.824630 6.656450 -0.516336 39.213673 0.54217777E+03 0.13050242E+05 9.232028 7.213899 0.442680 2.193002 0.998789 27.273247 71.539859 0.706968 0.359940 -1.139198 -0.012577 0.030034 -0.029474 0.043920 -0.007250 -0.045029 0.000798 -0.021453 -0.034387 -0.053645 0.015161 0.038484 11.476194 6.748833 -1.095119 0.755047 19.520360 3.529673 8.159389 0.026541 208 O 8.858761 7.540431 5.869264 -0.545835 39.894920 0.56798339E+03 0.13882057E+05 9.413805 7.471302 0.070667 2.065362 0.996853 28.143901 75.286852 0.679986 0.368543 -1.128345 0.018773 -0.033774 0.003292 0.038781 -0.003725 -0.013806 -0.045407 0.083673 0.017494 -0.072380 0.025564 0.046816 11.302705 10.171986 -1.313040 5.788908 9.023944 -0.741268 14.712186 0.037493 209 O 12.104104 4.737593 3.303204 -0.516272 39.204482 0.54206491E+03 0.13046789E+05 9.230389 7.213075 0.443014 2.193137 0.998792 27.271207 71.531447 0.707022 0.359932 -1.139209 -0.021914 -0.002012 0.038021 0.043930 -0.021853 0.012059 0.002378 -0.078746 0.038950 -0.053778 0.015217 0.038561 11.473085 10.716315 -1.892677 4.848669 7.620305 -4.216392 16.082637 0.026657 210 O 11.348206 3.760665 5.182627 -0.545825 39.886789 0.56789270E+03 0.13879183E+05 9.412164 7.470547 0.071175 2.065542 0.996856 28.142306 75.278972 0.680047 0.368527 -1.128365 0.002144 0.020221 -0.033078 0.038828 0.021383 -0.044192 0.026160 -0.059038 -0.032960 -0.072510 0.025620 0.046890 11.299432 17.096962 1.112399 -3.595001 6.697882 -1.584341 10.103453 0.037535 211 O 6.600293 6.231003 4.363371 -0.516336 39.206701 0.54209652E+03 0.13047744E+05 9.230727 7.213276 0.443003 2.193123 0.998790 27.271981 71.534079 0.707013 0.359931 -1.139210 0.021932 -0.035226 0.014439 0.043935 0.004185 -0.024627 0.008049 -0.062542 0.087720 -0.053813 0.015245 0.038568 11.473587 10.716699 3.953336 -3.386187 12.537045 -5.934309 11.167015 0.026700 212 O 7.356191 4.778969 5.905517 -0.545826 39.886779 0.56789176E+03 0.13879154E+05 9.412154 7.470535 0.071098 2.065514 0.996856 28.142354 75.279075 0.680048 0.368527 -1.128366 -0.002148 0.024555 -0.030014 0.038838 -0.034659 0.034745 0.034794 -0.034331 0.041152 -0.072495 0.025603 0.046892 11.299422 17.096846 -3.027038 2.235889 8.746407 -2.300065 8.055013 0.037536 213 O 8.672501 5.002808 1.089913 -0.516254 39.211356 0.54214165E+03 0.13049162E+05 9.231761 7.213736 0.442686 2.193034 0.998788 27.271897 71.535843 0.706964 0.359947 -1.139192 -0.019939 0.025718 0.029441 0.043883 -0.012917 -0.021445 -0.039593 -0.001430 -0.034411 -0.053627 0.015125 0.038502 11.475825 15.487946 -6.035770 3.444095 10.780671 -1.080071 8.158858 0.026613 214 O 7.780513 6.911392 1.877099 -0.545723 39.885598 0.56783955E+03 0.13877595E+05 9.412233 7.470304 0.071081 2.065559 0.996853 28.140450 75.273860 0.680041 0.368538 -1.128355 0.020218 -0.032869 -0.003407 0.038740 0.033908 -0.046277 0.010263 -0.049595 0.017577 -0.072332 0.025519 0.046813 11.300187 8.176061 -0.185179 2.203436 11.017094 5.402201 14.707406 0.037559 215 O 8.623195 2.706866 4.443159 -0.516365 39.215437 0.54220330E+03 0.13051025E+05 9.232349 7.214097 0.442723 2.193014 0.998789 27.273718 71.541825 0.706953 0.359942 -1.139195 0.012574 0.017907 -0.038081 0.043920 -0.044876 0.007998 0.009314 0.002907 0.038769 -0.053619 0.015158 0.038461 11.476696 6.749034 0.351649 -1.282838 11.594024 6.299630 16.087030 0.026614 216 O 9.845636 2.884082 2.563736 -0.545901 39.897156 0.56802333E+03 0.13883282E+05 9.414150 7.471559 0.070779 2.065389 0.996853 28.144812 75.290056 0.679974 0.368542 -1.128345 -0.018770 0.008001 0.032975 0.038777 -0.014235 0.001036 -0.051272 0.066921 -0.032820 -0.072382 0.025583 0.046798 11.303166 10.172350 5.032174 -3.148948 13.632502 -2.351124 10.104647 0.037454 217 O 9.352199 5.455977 3.873181 -0.721884 56.783110 0.11153676E+04 0.32000205E+05 11.783572 10.299869 0.155418 2.005883 0.998817 33.833191 95.400424 0.598542 0.356678 -1.147226 -0.000003 0.000026 -0.000026 0.000037 -0.038026 -0.026982 -0.015719 -0.043092 0.064995 -0.065699 0.032826 0.032873 14.162424 11.796566 -2.780311 -1.973660 14.942983 -1.152185 15.747723 -0.072332 218 O 28.056596 16.367932 11.619544 -0.711030 56.134593 0.10998379E+04 0.31444663E+05 11.704481 10.236848 0.143036 2.005794 0.998733 33.592618 94.560989 0.599588 0.357302 -1.146710 -0.000005 0.003446 -0.004848 0.005948 -0.016652 -0.011820 0.001755 -0.011058 0.008570 -0.022135 0.001617 0.020518 14.060812 11.715364 -2.754116 -1.955160 14.833201 -1.146192 15.633872 -0.038783 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 2.141746 The total net atomic charge of the unit cell is -0.000009 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= 615948 The rms potential error without charges in kcal/mol is= 3.42545 The rms potential error with partial charges in kcal/mol is= 0.43806 The RRMSE value at monopole order= 0.12788 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.43478 The RRMSE value at monopole order with cloud penetration is= 0.12693 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.44639 The RRMSE value at dipole order= 0.13032 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.43313 The RRMSE value at dipole order with cloud penetration= 0.12644 ****************************************************** 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.