104 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 11.850000 0.000000 0.000000 }, { 0.000000 13.853000 0.000000 }, { -5.847293 0.000000 12.658764 }] Co 5.032813 6.121225 12.026332 0.864069 Co -1.953752 13.047725 6.961814 0.864041 Co 0.969894 7.731775 0.632432 0.864089 Co 7.956459 0.805275 5.696950 0.864083 H 2.411801 7.288063 11.346050 0.099289 H 0.247465 6.674375 10.777672 0.131092 H 1.444253 2.805232 10.767545 0.133274 H 3.553712 3.513121 11.372634 0.104315 H -4.320104 3.493727 9.332041 0.133087 H -0.340544 2.665317 9.192794 0.121336 H -1.710466 5.694968 11.499221 0.111931 H 0.667259 0.361563 7.642096 0.099296 H 2.831596 13.600875 8.210474 0.131098 H 1.634808 9.731733 8.220601 0.133283 H -0.474651 10.439621 7.615512 0.104328 H -4.450835 10.420227 9.656105 0.133090 H 3.419605 9.591817 9.795352 0.121340 H 4.789526 12.621468 7.488925 0.111928 H 3.590906 6.564937 1.312714 0.099288 H 5.755242 7.178625 1.881092 0.131090 H 4.558454 11.047767 1.891219 0.133271 H 2.448995 10.339879 1.286130 0.104312 H -1.527189 10.359273 3.326723 0.133084 H 6.343251 11.187683 3.465970 0.121336 H 7.713173 8.158032 1.159543 0.111930 H 5.335448 13.491437 5.016668 0.099293 H 3.171111 0.252125 4.448290 0.131094 H 4.367899 4.121268 4.438163 0.133280 H 6.477358 3.413379 5.043252 0.104326 H -1.396458 3.432773 3.002659 0.133089 H 2.583102 4.261183 2.863412 0.121341 H 1.213181 1.231532 5.169839 0.111927 C 2.204374 6.366839 11.240982 0.095266 C 0.911210 6.005275 10.897930 -0.200008 C 0.583709 4.658764 10.729568 0.123256 C 1.612130 3.730613 10.896664 -0.198132 C 2.870406 4.162826 11.251109 0.097343 C -3.431368 3.669660 9.619395 -0.121323 C -2.374455 2.907745 9.119374 0.004379 C -1.059066 3.195887 9.511795 -0.165213 C -0.810241 4.266724 10.376389 0.060714 C -1.876541 4.984309 10.891601 -0.157659 C -3.194098 4.679543 10.532092 -0.002589 C -2.635275 1.809202 8.134522 0.598505 C -4.317748 5.451156 11.163764 0.597320 C 0.874687 13.293339 7.747164 0.095269 C 2.167850 12.931775 8.090216 -0.200000 C 2.495351 11.585264 8.258578 0.123259 C 1.466930 10.657113 8.091482 -0.198118 C 0.208655 11.089326 7.737037 0.097342 C 6.510428 10.596160 9.368751 -0.121319 C 5.453515 9.834245 9.868772 0.004387 C 4.138126 10.122387 9.476351 -0.165206 C 3.889302 11.193224 8.611757 0.060711 C 4.955601 11.910809 8.096545 -0.157661 C 6.273158 11.606043 8.456054 -0.002594 C 5.714336 8.735702 10.853624 0.598500 C 7.396808 12.377655 7.824382 0.597327 C 3.798333 7.486161 1.417782 0.095263 C 5.091497 7.847725 1.760834 -0.200008 C 5.418998 9.194236 1.929196 0.123252 C 4.390577 10.122387 1.762100 -0.198132 C 3.132301 9.690174 1.407655 0.097340 C 9.434075 10.183340 3.039369 -0.121325 C 8.377162 10.945255 3.539390 0.004376 C 7.061773 10.657113 3.146969 -0.165212 C 6.812948 9.586276 2.282375 0.060714 C 7.879248 8.868691 1.767163 -0.157659 C 9.196805 9.173457 2.126672 -0.002589 C 8.637982 12.043798 4.524242 0.598507 C 10.320455 8.401844 1.495000 0.597319 C 5.128020 0.559661 4.911600 0.095268 C 3.834857 0.921225 4.568548 -0.200003 C 3.507356 2.267736 4.400186 0.123259 C 4.535777 3.195887 4.567282 -0.198122 C 5.794052 2.763674 4.921727 0.097345 C -0.507721 3.256840 3.290013 -0.121319 C 0.549192 4.018755 2.789992 0.004386 C 1.864581 3.730613 3.182413 -0.165207 C 2.113405 2.659776 4.047007 0.060711 C 1.047106 1.942191 4.562219 -0.157663 C -0.270451 2.246957 4.202710 -0.002594 C 0.288371 5.117298 1.805140 0.598500 C -1.394101 1.475344 4.834382 0.597327 N 3.178424 5.455311 11.430864 -0.221081 N -0.099364 12.381811 7.557282 -0.221072 N 2.824283 8.397689 1.227900 -0.221086 N 6.102071 1.471189 5.101482 -0.221079 O 6.347437 5.079895 10.904259 -0.540413 O -4.014403 6.393160 11.933417 -0.585108 O 8.297637 2.014226 7.282587 -0.539458 O -1.922547 0.779924 8.223133 -0.544228 O -3.268376 12.006395 8.083887 -0.540378 O 7.093464 13.319659 7.054729 -0.585101 O -5.218577 8.940726 11.705559 -0.539464 O 5.001607 7.706424 10.765013 -0.544252 O -0.344730 8.773105 1.754505 -0.540417 O 10.017110 7.459840 0.725347 -0.585109 O -2.294930 11.838774 5.376177 -0.539430 O 7.925254 13.073076 4.435631 -0.544244 O 9.271083 1.846605 4.574877 -0.540396 O -1.090757 0.533340 5.604035 -0.585083 O 11.221284 4.912274 0.953205 -0.539462 O 1.001100 6.146576 1.893751 -0.544258 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 Co 5.032813 6.121225 12.026332 0.864069 122.867005 0.24066608E+04 0.80281127E+05 18.600653 14.837603 0.747181 2.091414 0.994378 47.506710 126.119479 0.535259 0.343039 -1.207584 0.009176 -0.022368 -0.015243 0.028581 -0.096050 -0.063733 -0.059806 -0.157696 0.190603 -0.184255 0.066709 0.117547 23.399922 27.612562 -2.853425 0.320954 21.378853 -1.851340 21.208351 2.829288 2 Co -1.953752 13.047725 6.961814 0.864041 122.873463 0.24068307E+04 0.80287837E+05 18.600800 14.837740 0.747213 2.091417 0.994377 47.508578 126.123325 0.535280 0.343021 -1.207606 -0.009188 -0.022370 0.015215 0.028571 0.096011 -0.063715 0.059815 -0.157692 0.190254 -0.184179 0.066648 0.117531 23.400061 27.612724 2.853383 0.321007 21.378996 1.851365 21.208464 2.828806 3 Co 0.969894 7.731775 0.632432 0.864089 122.865766 0.24066304E+04 0.80279770E+05 18.600435 14.837428 0.747211 2.091427 0.994377 47.506413 126.117947 0.535267 0.343036 -1.207589 -0.009181 0.022376 0.015231 0.028582 -0.096048 -0.063742 -0.059802 -0.157762 0.190443 -0.184257 0.066708 0.117549 23.399650 27.612233 -2.853383 0.320941 21.378615 -1.851322 21.208103 2.829378 4 Co 7.956459 0.805275 5.696950 0.864083 122.866575 0.24066523E+04 0.80280715E+05 18.600545 14.837522 0.747203 2.091421 0.994378 47.506575 126.118719 0.535263 0.343037 -1.207587 0.009177 0.022357 -0.015240 0.028571 0.096064 -0.063750 0.059821 -0.157714 0.190661 -0.184290 0.066721 0.117569 23.399772 27.612302 2.853397 0.320985 21.378763 1.851376 21.208251 2.829353 5 H 2.411801 7.288063 11.346050 0.099289 1.221407 0.87007401E+01 0.87020337E+02 1.870441 1.708415 -1.068153 2.366975 0.996657 3.599578 10.091942 0.486833 1.257946 -0.713686 0.009638 0.049327 0.005146 0.050523 -0.004203 0.005145 0.002119 -0.020240 -0.058543 -0.021044 0.000299 0.020745 1.969841 1.765585 0.432230 0.074260 2.589738 0.159553 1.554200 0.000038 6 H 0.247465 6.674375 10.777672 0.131092 1.125064 0.83292832E+01 0.81396469E+02 1.694954 1.619295 -0.952832 2.432720 0.998453 3.254874 8.665935 0.530924 1.180527 -0.734063 -0.026327 0.027165 -0.006948 0.038462 -0.005109 0.007425 -0.000520 -0.007730 -0.050741 -0.019263 0.003912 0.015351 1.710977 1.965228 -0.282433 0.078102 1.797494 -0.044933 1.370208 0.000292 7 H 1.444253 2.805232 10.767545 0.133274 1.135639 0.81872844E+01 0.79356262E+02 1.683720 1.587904 -0.898902 2.460152 0.998872 3.175609 8.314013 0.547174 1.154887 -0.740981 -0.006605 -0.035635 -0.003890 0.036450 -0.001193 0.005097 0.001322 -0.009366 -0.052085 -0.018591 0.005061 0.013530 1.717207 1.544883 0.194355 0.115901 2.214189 0.194618 1.392551 0.000337 8 H 3.553712 3.513121 11.372634 0.104315 1.297166 0.93627868E+01 0.93515972E+02 1.827605 1.687465 -0.809574 2.496132 0.999230 3.259042 8.562596 0.537687 1.140501 -0.745925 0.035304 -0.036235 0.006782 0.051043 -0.006946 0.005447 0.001210 -0.010305 -0.058231 -0.020797 0.002392 0.018405 1.884402 2.233304 -0.491896 0.175198 1.951718 -0.058973 1.468184 0.000298 9 H -4.320104 3.493727 9.332041 0.133087 1.188204 0.89616224E+01 0.89518964E+02 1.778507 1.693524 -1.212386 2.313910 0.995687 3.406285 9.279128 0.510917 1.200127 -0.728383 -0.038708 -0.006933 -0.013568 0.041599 0.005980 0.008818 0.002658 0.010729 -0.026860 -0.012450 -0.003431 0.015881 1.803948 2.207701 0.092480 0.187927 1.574780 0.244607 1.629364 0.000157 10 H -0.340544 2.665317 9.192794 0.121336 1.148584 0.85435176E+01 0.85067546E+02 1.791846 1.692874 -1.163287 2.327751 0.996052 3.554788 9.947340 0.489030 1.257893 -0.713624 0.027107 -0.022122 -0.012818 0.037262 -0.006725 -0.003369 0.008661 0.010973 -0.006483 -0.012506 -0.000668 0.013174 1.835821 2.014141 -0.305557 -0.143405 1.848196 0.371415 1.645127 -0.000074 11 H -1.710466 5.694968 11.499221 0.111931 1.136802 0.83917714E+01 0.83464311E+02 1.787270 1.680526 -1.365737 2.222346 0.993908 3.750514 10.605518 0.487967 1.262026 -0.710636 0.003489 0.028489 0.022795 0.036652 0.002603 0.003813 0.006234 -0.003381 0.001208 -0.005785 -0.003277 0.009062 1.844863 1.745882 0.083805 0.017797 1.938316 0.543396 1.850393 -0.000175 12 H 0.667259 0.361563 7.642096 0.099296 1.221389 0.87005906E+01 0.87018466E+02 1.870423 1.708400 -1.068130 2.366988 0.996658 3.599545 10.091827 0.486835 1.257946 -0.713686 -0.009638 0.049328 -0.005145 0.050524 0.004203 0.005145 -0.002119 -0.020239 -0.058544 -0.021045 0.000300 0.020745 1.969822 1.765567 -0.432224 0.074258 2.589711 -0.159550 1.554187 0.000034 13 H 2.831596 13.600875 8.210474 0.131098 1.125040 0.83290545E+01 0.81393675E+02 1.694931 1.619274 -0.952815 2.432732 0.998453 3.254828 8.665783 0.530927 1.180528 -0.734063 0.026327 0.027165 0.006950 0.038463 0.005109 0.007425 0.000521 -0.007730 -0.050740 -0.019262 0.003911 0.015351 1.710953 1.965200 0.282429 0.078100 1.797468 0.044932 1.370192 0.000289 14 H 1.634808 9.731733 8.220601 0.133283 1.135604 0.81869648E+01 0.79352410E+02 1.683690 1.587876 -0.898868 2.460175 0.998872 3.175544 8.313810 0.547177 1.154892 -0.740980 0.006605 -0.035636 0.003891 0.036451 0.001193 0.005096 -0.001322 -0.009367 -0.052083 -0.018590 0.005060 0.013530 1.717176 1.544854 -0.194351 0.115897 2.214147 -0.194614 1.392527 0.000340 15 H -0.474651 10.439621 7.615512 0.104328 1.297106 0.93622535E+01 0.93509125E+02 1.827530 1.687402 -0.809535 2.496151 0.999230 3.258972 8.562286 0.537706 1.140481 -0.745930 -0.035303 -0.036236 -0.006781 0.051043 0.006946 0.005447 -0.001210 -0.010307 -0.058232 -0.020797 0.002392 0.018406 1.884322 2.233198 0.491864 0.175185 1.951635 0.058970 1.468131 0.000294 16 H -4.450835 10.420227 9.656105 0.133090 1.188190 0.89614811E+01 0.89517132E+02 1.778487 1.693507 -1.212369 2.313920 0.995687 3.406253 9.278996 0.510922 1.200122 -0.728384 0.038708 -0.006935 0.013570 0.041599 -0.005980 0.008817 -0.002658 0.010730 -0.026862 -0.012450 -0.003430 0.015880 1.803928 2.207674 -0.092480 0.187925 1.574763 -0.244602 1.629346 0.000156 17 H 3.419605 9.591817 9.795352 0.121340 1.148562 0.85432992E+01 0.85064843E+02 1.791826 1.692855 -1.163272 2.327763 0.996052 3.554739 9.947178 0.489031 1.257897 -0.713623 -0.027106 -0.022124 0.012820 0.037263 0.006725 -0.003370 -0.008661 0.010974 -0.006480 -0.012506 -0.000669 0.013174 1.835800 2.014116 0.305554 -0.143405 1.848176 -0.371409 1.645108 -0.000069 18 H 4.789526 12.621468 7.488925 0.111928 1.136815 0.83918888E+01 0.83465728E+02 1.787280 1.680535 -1.365728 2.222347 0.993908 3.750534 10.605573 0.487968 1.262021 -0.710637 -0.003489 0.028489 -0.022795 0.036652 -0.002603 0.003813 -0.006235 -0.003380 0.001207 -0.005786 -0.003276 0.009062 1.844874 1.745891 -0.083806 0.017797 1.938327 -0.543401 1.850403 -0.000178 19 H 3.590906 6.564937 1.312714 0.099288 1.221407 0.87007485E+01 0.87020452E+02 1.870442 1.708417 -1.068154 2.366975 0.996657 3.599582 10.091959 0.486832 1.257947 -0.713686 -0.009638 -0.049328 -0.005146 0.050523 -0.004203 0.005145 0.002119 -0.020240 -0.058544 -0.021044 0.000299 0.020745 1.969843 1.765587 0.432230 0.074260 2.589741 0.159553 1.554202 0.000038 20 H 5.755242 7.178625 1.881092 0.131090 1.125065 0.83292896E+01 0.81396565E+02 1.694957 1.619298 -0.952832 2.432720 0.998453 3.254876 8.665948 0.530923 1.180529 -0.734062 0.026327 -0.027165 0.006949 0.038462 -0.005109 0.007425 -0.000520 -0.007730 -0.050741 -0.019263 0.003912 0.015351 1.710980 1.965232 -0.282434 0.078102 1.797497 -0.044933 1.370210 0.000294 21 H 4.558454 11.047767 1.891219 0.133271 1.135648 0.81873686E+01 0.79357334E+02 1.683734 1.587916 -0.898907 2.460150 0.998872 3.175623 8.314081 0.547169 1.154894 -0.740979 0.006605 0.035635 0.003891 0.036450 -0.001193 0.005097 0.001322 -0.009366 -0.052085 -0.018591 0.005061 0.013530 1.717223 1.544896 0.194358 0.115903 2.214211 0.194621 1.392561 0.000339 22 H 2.448995 10.339879 1.286130 0.104312 1.297176 0.93628810E+01 0.93517178E+02 1.827618 1.687476 -0.809568 2.496134 0.999230 3.259056 8.562654 0.537684 1.140505 -0.745924 -0.035304 0.036234 -0.006781 0.051042 -0.006945 0.005447 0.001210 -0.010305 -0.058232 -0.020798 0.002392 0.018405 1.884416 2.233322 -0.491900 0.175200 1.951732 -0.058974 1.468193 0.000297 23 H -1.527189 10.359273 3.326723 0.133084 1.188216 0.89617368E+01 0.89520386E+02 1.778518 1.693534 -1.212395 2.313905 0.995687 3.406305 9.279195 0.510916 1.200127 -0.728383 0.038708 0.006933 0.013567 0.041599 0.005980 0.008818 0.002658 0.010729 -0.026860 -0.012450 -0.003431 0.015881 1.803960 2.207717 0.092481 0.187928 1.574790 0.244610 1.629374 0.000156 24 H 6.343251 11.187683 3.465970 0.121336 1.148578 0.85434597E+01 0.85066841E+02 1.791842 1.692870 -1.163278 2.327757 0.996052 3.554778 9.947311 0.489029 1.257896 -0.713623 -0.027108 0.022122 0.012818 0.037263 -0.006725 -0.003369 0.008662 0.010974 -0.006483 -0.012506 -0.000668 0.013174 1.835817 2.014136 -0.305556 -0.143405 1.848192 0.371413 1.645123 -0.000072 25 H 7.713173 8.158032 1.159543 0.111930 1.136802 0.83917779E+01 0.83464405E+02 1.787272 1.680528 -1.365737 2.222346 0.993908 3.750516 10.605531 0.487966 1.262028 -0.710636 -0.003489 -0.028489 -0.022795 0.036652 0.002603 0.003813 0.006234 -0.003381 0.001208 -0.005785 -0.003277 0.009062 1.844865 1.745884 0.083805 0.017797 1.938318 0.543396 1.850394 -0.000173 26 H 5.335448 13.491437 5.016668 0.099293 1.221393 0.87006178E+01 0.87018795E+02 1.870426 1.708403 -1.068130 2.366987 0.996658 3.599552 10.091846 0.486835 1.257945 -0.713686 0.009637 -0.049328 0.005145 0.050523 0.004204 0.005145 -0.002119 -0.020240 -0.058542 -0.021044 0.000299 0.020745 1.969825 1.765570 -0.432225 0.074259 2.589715 -0.159550 1.554189 0.000035 27 H 3.171111 0.252125 4.448290 0.131094 1.125052 0.83291716E+01 0.81395135E+02 1.694946 1.619288 -0.952822 2.432727 0.998453 3.254851 8.665871 0.530923 1.180531 -0.734062 -0.026327 -0.027165 -0.006950 0.038462 0.005109 0.007425 0.000521 -0.007730 -0.050741 -0.019262 0.003911 0.015351 1.710968 1.965219 0.282432 0.078101 1.797484 0.044933 1.370202 0.000290 28 H 4.367899 4.121268 4.438163 0.133280 1.135618 0.81870917E+01 0.79353992E+02 1.683707 1.587892 -0.898875 2.460170 0.998872 3.175565 8.313899 0.547172 1.154897 -0.740979 -0.006605 0.035636 -0.003891 0.036451 0.001193 0.005096 -0.001322 -0.009366 -0.052083 -0.018590 0.005061 0.013530 1.717195 1.544870 -0.194354 0.115899 2.214174 -0.194617 1.392541 0.000341 29 H 6.477358 3.413379 5.043252 0.104326 1.297119 0.93623649E+01 0.93510575E+02 1.827548 1.687417 -0.809558 2.496141 0.999230 3.258986 8.562356 0.537701 1.140487 -0.745928 0.035304 0.036236 0.006781 0.051043 0.006946 0.005447 -0.001210 -0.010306 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0.93193315E+04 9.833626 6.765186 -0.154865 1.963295 0.999114 26.101731 72.839389 0.629979 0.423149 -1.065890 0.006580 0.000726 0.000598 0.006647 -0.001919 -0.004228 0.012645 0.008528 0.037084 -0.016069 -0.002946 0.019015 12.734210 20.737151 3.624874 4.121079 11.218580 1.790853 6.246898 -0.011077 36 C 1.612130 3.730613 10.896664 -0.198132 34.608586 0.43636046E+03 0.10232813E+05 9.110632 6.903306 0.208398 2.033738 0.999717 29.564598 83.931226 0.637759 0.409544 -1.072346 0.001781 0.006349 0.003758 0.007590 0.010835 0.005506 0.002875 -0.047496 -0.033403 -0.022577 -0.009464 0.032041 10.586778 15.944021 1.290106 3.157557 10.051459 1.178410 5.764853 0.003105 37 C 2.870406 4.162826 11.251109 0.097343 27.406733 0.31649816E+03 0.68618906E+04 7.854784 5.904855 0.294514 2.109529 0.999821 25.525717 70.093295 0.683841 0.413122 -1.068068 -0.006745 0.054981 0.007133 0.055851 -0.026607 -0.012547 -0.008803 -0.023523 0.054722 -0.042100 0.019855 0.022245 9.112441 12.558064 1.633309 2.481810 9.787964 1.102602 4.991293 -0.005234 38 C -3.431368 3.669660 9.619395 -0.121323 37.460842 0.43908361E+03 0.10372791E+05 9.834132 7.063628 -0.089370 1.942258 0.999469 29.677003 86.181353 0.608440 0.426128 -1.055606 0.018448 0.005679 0.001849 0.019391 0.017427 0.008555 -0.040398 0.007600 0.009814 -0.048628 0.008258 0.040370 12.295683 11.221795 -2.527246 -1.695903 13.596244 7.835690 12.069008 -0.002371 39 C -2.374455 2.907745 9.119374 0.004379 42.070311 0.42687175E+03 0.98973647E+04 10.461507 6.818864 -0.027116 1.999757 0.999132 26.728416 74.022313 0.646734 0.408468 -1.079347 0.007119 0.031757 0.028150 0.043031 -0.007815 0.006189 -0.018852 -0.009377 0.003408 -0.016351 -0.008475 0.024826 14.445389 12.355334 0.660631 1.352852 16.491197 10.166256 14.489635 0.005573 40 C -1.059066 3.195887 9.511795 -0.165213 38.682257 0.47000588E+03 0.11285170E+05 10.010650 7.273183 0.066248 1.980206 0.999686 30.513704 89.110735 0.604400 0.422063 -1.058949 -0.023137 0.002232 0.001365 0.023284 -0.023390 -0.017983 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7.747164 0.095269 28.968927 0.34180790E+03 0.75783426E+04 8.278342 6.210249 0.130700 2.052820 0.999758 26.155837 73.382342 0.652900 0.423124 -1.058364 -0.031447 -0.050013 -0.003128 0.059161 0.005961 -0.015340 0.000753 -0.050905 0.070744 -0.041539 0.014276 0.027263 9.783165 13.794961 -2.205512 2.494867 10.302310 -1.029673 5.252225 -0.008956 47 C 2.167850 12.931775 8.090216 -0.200000 35.462311 0.44521549E+03 0.10500436E+05 9.299015 6.978135 0.240675 2.042030 0.999770 29.762113 84.929649 0.633183 0.410147 -1.071196 -0.003749 -0.006570 0.000907 0.007618 0.024098 0.002929 0.008212 0.005992 -0.029348 -0.021136 -0.009494 0.030629 11.105743 15.955327 -3.810160 2.914671 11.572667 -1.632940 5.789234 0.002801 48 C 2.495351 11.585264 8.258578 0.123259 37.419769 0.40559785E+03 0.93192715E+04 9.833558 6.765160 -0.154850 1.963300 0.999114 26.101637 72.838891 0.629982 0.423148 -1.065891 -0.006580 0.000726 -0.000597 0.006647 0.001920 -0.004229 -0.012644 0.008523 0.037084 -0.016066 -0.002950 0.019015 12.734091 20.736925 -3.624832 4.121024 11.218498 -1.790833 6.246851 -0.011086 49 C 1.466930 10.657113 8.091482 -0.198118 34.607808 0.43634981E+03 0.10232492E+05 9.110474 6.903208 0.208429 2.033753 0.999717 29.564199 83.929557 0.637766 0.409542 -1.072348 -0.001781 0.006348 -0.003757 0.007588 -0.010836 0.005504 -0.002874 -0.047492 -0.033393 -0.022574 -0.009463 0.032037 10.586569 15.943647 -1.290080 3.157473 10.051301 -1.178389 5.764758 0.003105 50 C 0.208655 11.089326 7.737037 0.097342 27.406638 0.31649793E+03 0.68618767E+04 7.854744 5.904843 0.294542 2.109538 0.999821 25.525660 70.092836 0.683844 0.413121 -1.068070 0.006747 0.054981 -0.007131 0.055850 0.026607 -0.012546 0.008802 -0.023530 0.054715 -0.042099 0.019857 0.022242 9.112381 12.557950 -1.633337 2.481786 9.787916 -1.102605 4.991277 -0.005244 51 C 6.510428 10.596160 9.368751 -0.121319 37.460552 0.43908029E+03 0.10372687E+05 9.834068 7.063593 -0.089351 1.942265 0.999469 29.676853 86.180655 0.608443 0.426127 -1.055607 -0.018448 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10.347337 6.745617 -0.085046 1.980757 0.999286 26.571903 74.087708 0.641452 0.414293 -1.072332 0.004717 -0.001847 0.005361 0.007376 -0.003048 0.012430 0.003160 0.008857 -0.060710 -0.024734 0.005908 0.018826 13.809155 20.768044 -2.840215 2.629035 11.235551 -5.158523 9.423871 0.000921 55 C 4.955601 11.910809 8.096545 -0.157661 38.414627 0.47011989E+03 0.11302210E+05 9.995761 7.306979 -0.061753 1.940809 0.999599 30.537611 89.589142 0.598209 0.425891 -1.055288 0.019790 -0.006556 0.011375 0.023749 -0.012771 -0.000721 0.005577 -0.070238 0.067721 -0.048656 0.018444 0.030213 12.040638 18.792747 1.474502 -1.032423 9.118389 -3.685488 8.210778 -0.003235 56 C 6.273158 11.606043 8.456054 -0.002594 41.214722 0.41976803E+03 0.96892911E+04 10.277482 6.741560 0.041571 2.020598 0.999217 26.690036 73.686005 0.653553 0.406016 -1.081265 -0.033083 -0.019219 0.016226 0.041559 -0.008376 0.010312 0.009206 -0.006318 -0.000861 -0.018949 0.008059 0.010889 13.852158 17.091849 4.106062 -3.443912 12.850429 -7.107909 11.614196 0.004971 57 C 5.714336 8.735702 10.853624 0.598500 24.837487 0.25210965E+03 0.52275995E+04 7.936868 5.649750 -0.045384 2.047947 0.999497 22.128951 61.859765 0.622147 0.474789 -1.018961 0.016063 -0.045223 0.035718 0.059824 -0.041736 -0.079068 0.056832 0.089809 -0.020130 -0.086152 -0.044714 0.130866 10.223281 7.172999 0.219171 2.411120 12.473180 -5.719460 11.023664 -0.007578 58 C 7.396808 12.377655 7.824382 0.597327 24.584069 0.25142976E+03 0.52080317E+04 7.846855 5.625045 -0.009039 2.057863 0.999523 22.178320 61.889451 0.626589 0.471918 -1.020890 0.044945 0.035951 -0.023806 0.062284 -0.013747 0.021749 0.084179 -0.072815 0.129323 -0.081881 -0.032808 0.114689 9.877159 12.665185 2.977256 -2.760400 8.971625 -4.088430 7.994668 -0.003030 59 C 3.798333 7.486161 1.417782 0.095263 28.969180 0.34181075E+03 0.75784287E+04 8.278414 6.210290 0.130664 2.052806 0.999758 26.155989 73.383104 0.652895 0.423126 -1.058361 -0.031447 0.050013 -0.003131 0.059161 -0.005960 -0.015341 -0.000751 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42.070454 0.42687351E+03 0.98974151E+04 10.461523 6.818874 -0.027115 1.999756 0.999132 26.728483 74.022515 0.646735 0.408467 -1.079347 -0.007120 -0.031756 -0.028154 0.043032 -0.007816 0.006188 -0.018850 -0.009380 0.003406 -0.016349 -0.008475 0.024824 14.445412 12.355353 0.660614 1.352836 16.491237 10.166273 14.489645 0.005574 66 C 7.061773 10.657113 3.146969 -0.165212 38.682198 0.47000508E+03 0.11285146E+05 10.010639 7.273177 0.066247 1.980206 0.999686 30.513670 89.110602 0.604400 0.422063 -1.058949 0.023137 -0.002231 -0.001367 0.023284 -0.023390 -0.017984 -0.018629 -0.006773 0.015990 -0.040757 0.018269 0.022489 12.367520 13.677223 2.950666 3.287218 12.611969 6.623599 10.813369 -0.003905 67 C 6.812948 9.586276 2.282375 0.060714 41.172444 0.41187717E+03 0.94929707E+04 10.347395 6.745637 -0.085072 1.980749 0.999286 26.571930 74.087971 0.641449 0.414295 -1.072330 0.004716 0.001848 0.005362 0.007376 0.003047 0.012429 -0.003160 0.008850 -0.060708 -0.024733 0.005911 0.018822 13.809269 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5.794052 2.763674 4.921727 0.097345 27.406629 0.31649754E+03 0.68618684E+04 7.854753 5.904845 0.294531 2.109534 0.999821 25.525648 70.092884 0.683843 0.413122 -1.068069 -0.006746 -0.054981 0.007132 0.055850 0.026607 -0.012548 0.008803 -0.023529 0.054729 -0.042102 0.019855 0.022247 9.112395 12.557978 -1.633332 2.481794 9.787925 -1.102605 4.991281 -0.005243 77 C -0.507721 3.256840 3.290013 -0.121319 37.460583 0.43908053E+03 0.10372698E+05 9.834092 7.063607 -0.089357 1.942264 0.999469 29.676830 86.180715 0.608441 0.426128 -1.055606 0.018448 -0.005678 0.001846 0.019390 -0.017431 0.008557 0.040398 0.007591 0.009817 -0.048629 0.008257 0.040373 12.295625 11.221716 2.527220 -1.695882 13.596197 -7.835660 12.068963 -0.002367 78 C 0.549192 4.018755 2.789992 0.004386 42.069917 0.42686737E+03 0.98972408E+04 10.461470 6.818847 -0.027128 1.999756 0.999132 26.728226 74.021773 0.646732 0.408470 -1.079345 0.007119 -0.031756 0.028149 0.043029 0.007817 0.006185 0.018861 -0.009373 0.003406 -0.016361 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0.25143018E+03 0.52080420E+04 7.846857 5.625046 -0.009010 2.057871 0.999523 22.178340 61.889501 0.626589 0.471917 -1.020890 -0.044943 -0.035948 0.023806 0.062281 -0.013750 0.021751 0.084177 -0.072826 0.129333 -0.081886 -0.032805 0.114691 9.877162 12.665186 2.977255 -2.760400 8.971631 -4.088433 7.994671 -0.003022 85 N 3.178424 5.455311 11.430864 -0.221081 37.727992 0.49284823E+03 0.11722081E+05 9.374674 7.161555 0.142108 2.077783 0.998811 27.317953 74.055989 0.659906 0.390241 -1.103194 -0.139446 -0.040600 -0.036913 0.149854 -0.032352 -0.024994 -0.011165 -0.109373 0.050998 -0.079625 0.024055 0.055570 11.123619 14.583257 1.890805 2.851527 12.709619 1.321490 6.077982 0.033693 86 N -0.099364 12.381811 7.557282 -0.221072 37.727906 0.49284793E+03 0.11722063E+05 9.374620 7.161528 0.142109 2.077780 0.998811 27.317993 74.055867 0.659911 0.390238 -1.103197 0.139446 -0.040597 0.036913 0.149853 0.032351 -0.024984 0.011163 -0.109378 0.050993 -0.079620 0.024047 0.055573 11.123536 14.583138 -1.890789 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11.705559 -0.539464 34.911087 0.51996341E+03 0.12398982E+05 8.495782 7.031899 0.344745 2.152878 0.998766 27.602697 72.325979 0.720260 0.356618 -1.140584 -0.006710 -0.012520 -0.020732 0.025132 -0.031888 0.005491 0.034517 0.090462 0.126537 -0.085783 0.032914 0.052869 9.919301 9.282570 -1.218763 4.588588 7.674273 -3.246548 12.801060 0.046761 96 O 5.001607 7.706424 10.765013 -0.544252 35.703272 0.52486261E+03 0.12582600E+05 8.700766 7.126049 0.175523 2.095921 0.998248 27.947935 74.143457 0.704203 0.362813 -1.132307 0.016227 0.011277 0.001471 0.019815 0.009419 -0.064649 0.027482 -0.029902 -0.116491 -0.091526 0.036016 0.055510 10.221569 7.804979 3.072001 -0.502821 14.965138 -3.846013 7.894591 0.044795 97 O -0.344730 8.773105 1.754505 -0.540417 32.098100 0.48196566E+03 0.11274279E+05 7.986858 6.735391 0.440377 2.188407 0.998646 27.269216 70.715384 0.741810 0.352972 -1.143785 -0.020227 -0.016774 -0.004712 0.026696 0.008243 -0.000825 -0.047897 0.064210 -0.021693 -0.067263 0.027351 0.039912 9.075840 14.340965 -1.079497 -1.274876 6.423394 1.341819 6.463161 0.042389 98 O 10.017110 7.459840 0.725347 -0.585109 41.051995 0.60697451E+03 0.15069669E+05 9.528970 7.674182 0.150414 2.072882 0.998125 28.860221 77.581160 0.678028 0.363852 -1.132991 -0.003630 0.010721 0.020992 0.023849 0.013508 0.021393 -0.026373 -0.140738 0.170717 -0.103721 0.026413 0.077308 11.231234 8.855963 -1.717878 -1.418436 13.082128 6.107152 11.755611 0.029970 99 O -2.294930 11.838774 5.376177 -0.539430 34.910059 0.51994502E+03 0.12398424E+05 8.495581 7.031747 0.344813 2.152905 0.998766 27.602373 72.324580 0.720272 0.356616 -1.140587 -0.006708 0.012517 -0.020736 0.025133 0.031887 0.005488 -0.034513 0.090459 0.126527 -0.085777 0.032912 0.052865 9.919048 9.282352 1.218727 4.588459 7.674077 3.246435 12.800715 0.046748 100 O 7.925254 13.073076 4.435631 -0.544244 35.702990 0.52485702E+03 0.12582433E+05 8.700728 7.126015 0.175503 2.095918 0.998247 27.947798 74.143001 0.704204 0.362814 -1.132306 0.016220 -0.011283 0.001461 0.019812 -0.009420 -0.064643 -0.027479 -0.029901 -0.116480 -0.091518 0.036015 0.055504 10.221531 7.804930 -3.071974 -0.502824 14.965093 3.846017 7.894569 0.044796 101 O 9.271083 1.846605 4.574877 -0.540396 32.097266 0.48195119E+03 0.11273848E+05 7.986696 6.735272 0.440390 2.188416 0.998646 27.268934 70.714212 0.741820 0.352971 -1.143787 0.020229 -0.016765 0.004704 0.026691 -0.008241 -0.000820 0.047896 0.064211 -0.021684 -0.067263 0.027355 0.039908 9.075634 14.340609 1.079447 -1.274822 6.423263 -1.341773 6.463031 0.042393 102 O -1.090757 0.533340 5.604035 -0.585083 41.051274 0.60696185E+03 0.15069267E+05 9.528830 7.674082 0.150455 2.072899 0.998125 28.860020 77.580239 0.678036 0.363850 -1.132993 0.003640 0.010721 -0.020995 0.023853 -0.013512 0.021390 0.026375 -0.140743 0.170714 -0.103723 0.026413 0.077310 11.231052 8.855807 1.717839 -1.418404 13.081920 -6.107035 11.755430 0.029967 103 O 11.221284 4.912274 0.953205 -0.539462 34.911103 0.51996376E+03 0.12398992E+05 8.495781 7.031898 0.344740 2.152875 0.998767 27.602716 72.326029 0.720260 0.356618 -1.140584 0.006709 0.012519 0.020732 0.025131 -0.031890 0.005490 0.034519 0.090465 0.126536 -0.085785 0.032915 0.052870 9.919299 9.282570 -1.218763 4.588587 7.674273 -3.246547 12.801055 0.046757 104 O 1.001100 6.146576 1.893751 -0.544258 35.703587 0.52486802E+03 0.12582763E+05 8.700819 7.126087 0.175520 2.095917 0.998248 27.948062 74.143909 0.704201 0.362813 -1.132307 -0.016226 -0.011277 -0.001466 0.019814 0.009420 -0.064649 0.027484 -0.029899 -0.116479 -0.091525 0.036013 0.055512 10.221640 7.805025 3.072022 -0.502825 14.965249 -3.846052 7.894645 0.044794 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 11.998723 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= 148268 The rms potential error without charges in kcal/mol is= 4.09632 The rms potential error with partial charges in kcal/mol is= 0.54285 The RRMSE value at monopole order= 0.13252 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.54014 The RRMSE value at monopole order with cloud penetration is= 0.13186 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.55895 The RRMSE value at dipole order= 0.13645 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.55054 The RRMSE value at dipole order with cloud penetration= 0.13440 ****************************************************** 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.