82 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 7.010000 0.000000 0.000000 }, { -0.320793 9.140573 0.000000 }, { -2.261027 -2.226586 15.167600 }] Ag 1.590237 4.693559 9.165781 0.398567 Ag 0.382576 3.442250 4.415895 0.313322 Ag 2.837943 2.220428 6.001819 0.398567 Ag 4.045604 3.471737 10.751705 0.313322 H 1.003424 5.984350 2.727134 0.115410 H 1.575456 6.692996 0.602154 0.128923 H -0.687848 0.615266 14.588198 0.129783 H 0.990761 2.236050 1.548612 0.097972 H -0.218861 5.038930 13.899589 0.124435 H 0.571964 5.691760 11.818594 0.102784 H 0.626994 1.958905 10.615803 0.101992 H -0.095386 1.220236 12.658879 0.133337 H -0.627326 0.584366 4.157439 0.090122 H 5.529000 7.838697 5.319277 0.133710 H -0.666371 0.783104 8.756255 0.130064 H -0.133575 2.638983 7.483694 0.093952 H 3.424756 0.929637 12.440466 0.115410 H 2.852724 0.220991 14.565446 0.128922 H 5.116028 6.298721 0.579402 0.129782 H 3.437419 4.677937 13.618988 0.097971 H 4.647041 1.875057 1.268011 0.124434 H 3.856216 1.222227 3.349006 0.102784 H 3.801186 4.955082 4.551797 0.101992 H 4.523566 5.693751 2.508721 0.133338 H -1.954494 6.329621 11.010161 0.090122 H -1.100820 -0.924710 9.848323 0.133710 H 5.094551 6.130883 6.411345 0.130064 H 4.561755 4.275004 7.683906 0.093952 C 1.320868 5.624859 6.209615 0.553251 C 1.754931 6.895819 6.910359 0.047118 C 2.321999 -1.155401 8.929166 0.076705 C 2.117422 -1.225682 10.435309 0.553930 C 1.114684 5.334105 2.044592 0.099752 C 1.463100 5.765661 0.773548 -0.184346 C -0.611659 2.617403 14.915818 0.102670 C 1.459505 3.514409 0.081905 -0.182062 C 1.110746 3.159190 1.355983 0.071722 C -0.218817 3.048583 13.547700 0.087653 C -0.028697 4.377365 13.244348 -0.195225 C 0.439884 4.767167 11.989988 0.084827 C 0.477943 2.600700 11.299862 0.097055 C 0.036726 2.150431 12.517820 -0.166387 C -0.634123 0.627101 5.105414 0.100696 C 6.060589 -0.505956 5.794023 -0.150082 C -0.966228 -0.506053 7.189442 0.108135 C -0.659441 0.716602 7.808280 -0.168970 C -0.346793 1.825367 7.042317 0.070208 C 3.107312 1.289128 8.957985 0.553251 C 2.673249 0.018168 8.257241 0.047118 C 2.106181 8.069388 6.238434 0.076704 C 2.310758 8.139669 4.732291 0.553930 C 3.313496 1.579882 13.123008 0.099752 C 2.965080 1.148326 14.394052 -0.184346 C 5.039839 4.296584 0.251782 0.102669 C 2.968675 3.399578 15.085695 -0.182062 C 3.317434 3.754797 13.811617 0.071722 C 4.646997 3.865404 1.619900 0.087652 C 4.456877 2.536622 1.923252 -0.195225 C 3.988296 2.146820 3.177612 0.084827 C 3.950237 4.313287 3.867738 0.097055 C 4.391454 4.763556 2.649780 -0.166387 C 5.062303 6.286886 10.062186 0.100696 C -1.632409 7.419943 9.373577 -0.150082 C 5.394408 7.420040 7.978158 0.108135 C 5.087621 6.197385 7.359320 -0.168970 C 4.774973 5.088620 8.125283 0.070208 N 1.719065 6.870788 8.257696 -0.229525 N 0.927298 4.048574 2.352191 -0.179471 N 0.710326 3.881019 11.015318 -0.209204 N -0.333618 1.795910 5.686333 -0.209813 N 2.709115 0.043199 6.909904 -0.229525 N 3.500882 2.865413 12.815409 -0.179471 N 3.717854 3.032968 4.152282 -0.209204 N 4.761798 5.118077 9.481267 -0.209813 O 0.697135 5.755238 5.147125 -0.507025 O 1.608094 4.529523 6.778249 -0.553464 O 2.408396 7.011112 11.037766 -0.611121 O 1.274030 -0.414338 10.892157 -0.601395 O 3.731045 1.158749 10.020475 -0.507025 O 2.820086 2.384464 8.389351 -0.553464 O 2.019784 -0.097125 4.129834 -0.611121 O 3.154150 7.328325 4.275443 -0.601395 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 Ag 1.590237 4.693559 9.165781 0.398567 184.539966 0.54690148E+04 0.21865615E+06 25.981850 24.454742 1.325657 2.083995 0.998031 84.557502 227.147497 0.373599 0.410061 -1.183071 0.068428 -0.020990 -0.110141 0.131354 0.005854 -0.031346 0.092107 0.010955 0.131150 -0.097042 -0.013938 0.110980 28.007120 23.612825 1.031139 -3.748725 31.225754 -8.848839 29.182782 0.000002 2 Ag 0.382576 3.442250 4.415895 0.313322 191.511595 0.56584847E+04 0.22816954E+06 26.287604 24.549367 1.373443 2.084446 0.997869 86.803474 234.190201 0.380309 0.399403 -1.190866 0.014457 0.110828 0.062889 0.128245 -0.009342 -0.010020 0.038216 -0.031178 -0.133667 -0.060083 0.004107 0.055976 28.328938 25.096749 4.432277 -2.016847 26.535101 -8.193123 33.354966 -0.000005 3 Ag 2.837943 2.220428 6.001819 0.398567 184.539950 0.54690145E+04 0.21865614E+06 25.981847 24.454740 1.325657 2.083995 0.998031 84.557498 227.147477 0.373599 0.410061 -1.183071 -0.068428 0.020990 0.110141 0.131354 0.005854 -0.031345 0.092107 0.010954 0.131150 -0.097042 -0.013938 0.110980 28.007117 23.612822 1.031138 -3.748725 31.225749 -8.848837 29.182779 0.000002 4 Ag 4.045604 3.471737 10.751705 0.313322 191.511588 0.56584848E+04 0.22816954E+06 26.287604 24.549367 1.373443 2.084446 0.997869 86.803475 234.190204 0.380309 0.399403 -1.190866 -0.014457 -0.110828 -0.062889 0.128245 -0.009342 -0.010020 0.038216 -0.031178 -0.133667 -0.060083 0.004107 0.055976 28.328939 25.096749 4.432277 -2.016847 26.535101 -8.193123 33.354967 -0.000005 5 H 1.003424 5.984350 2.727134 0.115410 1.107033 0.78876019E+01 0.77910087E+02 1.835243 1.691000 -1.109527 2.361196 0.996270 3.645184 10.564307 0.456125 1.359482 -0.691580 -0.003738 0.037422 0.035842 0.051952 -0.004449 -0.005592 0.005082 -0.024738 -0.002398 -0.014477 -0.001315 0.015792 1.909849 1.470348 -0.054488 -0.087703 1.856153 0.619018 2.403046 -0.000000 6 H 1.575456 6.692996 0.602154 0.128923 1.032282 0.78432893E+01 0.76204425E+02 1.656365 1.617430 -0.845836 2.485133 0.999288 3.321211 9.087046 0.504011 1.250789 -0.716877 0.004494 0.036802 -0.003345 0.037226 -0.000384 -0.004804 -0.000296 -0.026397 -0.001650 -0.014578 0.001095 0.013483 1.632676 1.368871 0.086177 -0.058316 1.931646 -0.147357 1.597510 -0.000005 7 H -0.687848 0.615266 14.588198 0.129783 1.006210 0.75232875E+01 0.72263477E+02 1.624672 1.580999 -0.804622 2.505820 0.999500 3.251160 8.814861 0.511809 1.245911 -0.718319 0.004489 -0.028741 -0.026724 0.039502 0.001599 -0.003588 0.005778 -0.029749 0.009609 -0.017337 0.001435 0.015902 1.617424 1.384994 -0.044050 -0.102729 1.599292 0.286355 1.867986 -0.000003 8 H 0.990761 2.236050 1.548612 0.097972 1.182815 0.89620121E+01 0.89837603E+02 1.805427 1.720418 -0.795262 2.497043 0.999193 3.450168 9.523398 0.493355 1.238494 -0.720151 -0.002685 -0.050624 0.008156 0.051347 0.004244 -0.004467 0.003137 -0.036707 0.006972 -0.020993 0.002869 0.018124 1.808684 1.525631 0.120339 -0.035844 2.299413 -0.329617 1.601008 -0.000003 9 H -0.218861 5.038930 13.899589 0.124435 0.997291 0.73696220E+01 0.70097722E+02 1.582331 1.538220 -0.821636 2.491222 0.999389 3.216401 8.547700 0.534841 1.203990 -0.727856 -0.007121 0.027774 0.023453 0.037042 -0.000513 -0.005856 0.004972 -0.026488 0.001250 -0.015649 0.000673 0.014976 1.571256 1.330502 -0.070025 -0.143937 1.595425 0.209687 1.787840 -0.000004 10 H 0.571964 5.691760 11.818594 0.102784 1.214523 0.88844099E+01 0.90681108E+02 1.961935 1.800760 -1.326528 2.244907 0.993001 3.953878 11.764455 0.438433 1.368719 -0.688317 0.005749 0.049293 -0.006909 0.050106 -0.008049 -0.007633 0.000903 -0.028113 0.016782 -0.020936 0.006444 0.014491 2.036343 1.608248 0.239579 -0.087506 2.771793 -0.481717 1.728988 0.000000 11 H 0.626994 1.958905 10.615803 0.101992 0.995505 0.69076736E+01 0.66515385E+02 1.750717 1.611590 -1.223396 2.297521 0.994122 3.809344 11.178114 0.451135 1.409967 -0.680047 0.008589 -0.034014 -0.033359 0.048411 0.005129 -0.003982 0.003442 -0.007985 0.033108 -0.013097 0.000834 0.012263 1.834246 1.461275 -0.147625 -0.154676 1.930038 0.581402 2.111426 0.000004 12 H -0.095386 1.220236 12.658879 0.133337 1.035231 0.79547820E+01 0.78699034E+02 1.749544 1.698352 -1.122237 2.359699 0.995957 3.597943 10.417798 0.455309 1.359748 -0.691910 -0.006125 -0.037609 0.000341 0.038106 0.010351 -0.001877 -0.000706 -0.020387 0.007163 -0.015839 0.002333 0.013506 1.742557 1.491879 0.080584 -0.090110 2.061949 -0.045803 1.673844 0.000001 13 H -0.627326 0.584366 4.157439 0.090122 1.253482 0.97214542E+01 0.10035209E+03 1.935289 1.836849 -1.050224 2.375376 0.995961 3.724807 10.744899 0.455894 1.301509 -0.704895 0.005714 -0.012557 -0.049824 0.051698 0.007587 0.000234 0.009019 -0.019851 0.054103 -0.021704 -0.000466 0.022170 1.949642 1.636063 -0.035647 0.032523 1.636211 -0.142260 2.576651 0.000003 14 H 5.529000 7.838697 5.319277 0.133710 0.993069 0.74576550E+01 0.72924085E+02 1.725985 1.662085 -1.247794 2.299215 0.994758 3.661136 10.693477 0.450923 1.389106 -0.685167 -0.006618 -0.031492 -0.023560 0.039883 0.004984 -0.003553 0.006391 -0.025728 0.036036 -0.020496 0.004169 0.016326 1.745996 1.542089 0.205961 0.089445 2.117447 0.228281 1.578453 0.000005 15 H -0.666371 0.783104 8.756255 0.130064 0.890368 0.66628861E+01 0.63703395E+02 1.635961 1.594937 -1.276327 2.284704 0.993758 3.722439 10.952242 0.447456 1.431713 -0.676160 -0.000953 0.003531 0.037510 0.037688 0.006424 -0.000785 0.002707 -0.019623 0.036345 -0.017863 0.004902 0.012961 1.639555 1.407817 0.038284 -0.006590 1.500006 0.026629 2.010842 0.000006 16 H -0.133575 2.638983 7.483694 0.093952 1.049433 0.76185952E+01 0.75314921E+02 1.818970 1.697056 -1.414403 2.200753 0.992215 4.013023 12.001787 0.437070 1.417584 -0.677913 0.011905 0.037448 0.024449 0.046280 0.002443 0.000177 0.002034 -0.018530 0.031606 -0.014850 0.003705 0.011145 1.892992 1.566213 0.252487 0.085552 2.468840 0.364522 1.643923 0.000006 17 H 3.424756 0.929637 12.440466 0.115410 1.107033 0.78876019E+01 0.77910087E+02 1.835243 1.691000 -1.109527 2.361196 0.996270 3.645184 10.564307 0.456125 1.359482 -0.691580 0.003738 -0.037422 -0.035842 0.051952 -0.004449 -0.005592 0.005082 -0.024738 -0.002398 -0.014477 -0.001315 0.015792 1.909849 1.470348 -0.054488 -0.087703 1.856153 0.619018 2.403046 -0.000000 18 H 2.852724 0.220991 14.565446 0.128922 1.032283 0.78432944E+01 0.76204487E+02 1.656366 1.617431 -0.845837 2.485132 0.999288 3.321212 9.087050 0.504011 1.250790 -0.716877 -0.004494 -0.036802 0.003345 0.037226 -0.000384 -0.004804 -0.000296 -0.026397 -0.001650 -0.014578 0.001095 0.013483 1.632677 1.368871 0.086177 -0.058316 1.931648 -0.147358 1.597511 -0.000005 19 H 5.116028 6.298721 0.579402 0.129782 1.006210 0.75232883E+01 0.72263491E+02 1.624673 1.581000 -0.804623 2.505820 0.999500 3.251160 8.814863 0.511809 1.245912 -0.718319 -0.004489 0.028741 0.026724 0.039502 0.001599 -0.003588 0.005778 -0.029749 0.009609 -0.017337 0.001435 0.015902 1.617424 1.384994 -0.044050 -0.102730 1.599292 0.286355 1.867987 -0.000003 20 H 3.437419 4.677937 13.618988 0.097971 1.182816 0.89620219E+01 0.89837723E+02 1.805428 1.720419 -0.795262 2.497043 0.999193 3.450170 9.523404 0.493355 1.238494 -0.720151 0.002685 0.050624 -0.008156 0.051347 0.004244 -0.004467 0.003137 -0.036707 0.006972 -0.020993 0.002869 0.018124 1.808685 1.525632 0.120339 -0.035844 2.299415 -0.329617 1.601009 -0.000003 21 H 4.647041 1.875057 1.268011 0.124434 0.997291 0.73696230E+01 0.70097733E+02 1.582331 1.538220 -0.821636 2.491221 0.999389 3.216401 8.547700 0.534841 1.203990 -0.727855 0.007121 -0.027774 -0.023453 0.037043 -0.000513 -0.005856 0.004972 -0.026488 0.001249 -0.015649 0.000673 0.014976 1.571256 1.330503 -0.070025 -0.143937 1.595426 0.209687 1.787840 -0.000004 22 H 3.856216 1.222227 3.349006 0.102784 1.214514 0.88843327E+01 0.90680212E+02 1.961935 1.800760 -1.326527 2.244907 0.993001 3.953864 11.764444 0.438430 1.368731 -0.688315 -0.005749 -0.049293 0.006909 0.050106 -0.008049 -0.007633 0.000903 -0.028113 0.016782 -0.020936 0.006444 0.014491 2.036343 1.608248 0.239579 -0.087506 2.771792 -0.481717 1.728988 0.000000 23 H 3.801186 4.955082 4.551797 0.101992 0.995505 0.69076736E+01 0.66515385E+02 1.750717 1.611590 -1.223396 2.297521 0.994122 3.809344 11.178114 0.451135 1.409967 -0.680047 -0.008589 0.034014 0.033359 0.048411 0.005129 -0.003982 0.003442 -0.007985 0.033108 -0.013097 0.000834 0.012263 1.834246 1.461275 -0.147625 -0.154676 1.930038 0.581402 2.111426 0.000004 24 H 4.523566 5.693751 2.508721 0.133338 1.035229 0.79547683E+01 0.78698868E+02 1.749542 1.698351 -1.122236 2.359699 0.995957 3.597940 10.417789 0.455309 1.359749 -0.691910 0.006125 0.037609 -0.000341 0.038106 0.010351 -0.001877 -0.000706 -0.020387 0.007163 -0.015839 0.002333 0.013506 1.742556 1.491878 0.080584 -0.090110 2.061947 -0.045803 1.673842 0.000001 25 H -1.954494 6.329621 11.010161 0.090122 1.253481 0.97214421E+01 0.10035194E+03 1.935288 1.836848 -1.050224 2.375377 0.995961 3.724805 10.744893 0.455894 1.301509 -0.704894 -0.005714 0.012557 0.049824 0.051698 0.007587 0.000234 0.009019 -0.019851 0.054103 -0.021704 -0.000466 0.022170 1.949641 1.636062 -0.035647 0.032523 1.636211 -0.142260 2.576650 0.000003 26 H -1.100820 -0.924710 9.848323 0.133710 0.993068 0.74576431E+01 0.72923943E+02 1.725984 1.662084 -1.247793 2.299215 0.994758 3.661133 10.693468 0.450922 1.389107 -0.685167 0.006618 0.031492 0.023560 0.039883 0.004984 -0.003553 0.006391 -0.025728 0.036036 -0.020496 0.004169 0.016326 1.745995 1.542088 0.205961 0.089445 2.117445 0.228280 1.578452 0.000005 27 H 5.094551 6.130883 6.411345 0.130064 0.890369 0.66628867E+01 0.63703399E+02 1.635960 1.594937 -1.276327 2.284704 0.993758 3.722439 10.952240 0.447456 1.431712 -0.676160 0.000953 -0.003531 -0.037510 0.037688 0.006424 -0.000785 0.002707 -0.019623 0.036345 -0.017863 0.004902 0.012961 1.639555 1.407817 0.038284 -0.006590 1.500006 0.026628 2.010841 0.000006 28 H 4.561755 4.275004 7.683906 0.093952 1.049432 0.76185895E+01 0.75314855E+02 1.818970 1.697056 -1.414403 2.200753 0.992215 4.013022 12.001785 0.437070 1.417584 -0.677913 -0.011905 -0.037448 -0.024449 0.046280 0.002443 0.000177 0.002034 -0.018530 0.031606 -0.014850 0.003705 0.011145 1.892992 1.566213 0.252487 0.085552 2.468840 0.364521 1.643923 0.000006 29 C 1.320868 5.624859 6.209615 0.553251 22.533473 0.26571020E+03 0.56317582E+04 7.486957 5.885255 -0.259868 1.961759 0.998881 23.718134 68.986105 0.591176 0.488825 -1.002712 -0.009819 -0.058234 -0.029569 0.066045 -0.002512 -0.074280 0.002205 0.099944 0.000574 -0.053323 -0.050107 0.103430 8.483293 5.736770 0.548132 2.204980 11.366194 1.094255 8.346916 0.000009 30 C 1.754931 6.895819 6.910359 0.047118 33.115734 0.44199648E+03 0.10491103E+05 9.346860 7.314609 -0.311716 1.908263 0.998613 28.064728 82.517337 0.568472 0.453936 -1.035862 0.002257 0.014921 0.056920 0.058887 -0.038202 0.010524 0.000429 0.081351 -0.050041 -0.048060 -0.017216 0.065276 10.835249 6.289884 3.051782 0.472140 15.322427 1.999684 10.893436 0.000008 31 C 2.321999 -1.155401 8.929166 0.076705 31.117598 0.42836279E+03 0.10114517E+05 9.027470 7.288148 -0.426079 1.874248 0.998518 27.941465 82.641726 0.557852 0.465001 -1.026962 -0.008212 -0.042241 -0.051740 0.067296 -0.045588 0.015959 0.002285 0.093511 -0.153176 -0.056360 -0.035829 0.092189 10.013528 5.886526 1.903446 -0.806920 11.963451 0.539134 12.190606 0.000007 32 C 2.117422 -1.225682 10.435309 0.553930 23.082809 0.27835902E+03 0.59572408E+04 7.499937 5.985730 -0.420641 1.899240 0.998505 24.097159 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7.808280 -0.168970 31.230363 0.48632814E+03 0.11811603E+05 8.778127 7.478666 -0.117664 1.944572 0.997085 30.219608 89.609376 0.584758 0.431271 -1.050180 0.005109 -0.001736 -0.008018 0.009665 -0.012966 -0.004892 0.009145 0.051417 0.010980 -0.032336 0.003422 0.028913 9.665503 6.469413 2.567035 -0.610671 13.864506 -1.232439 8.662589 0.000012 47 C -0.346793 1.825367 7.042317 0.070208 26.794335 0.38863401E+03 0.89852358E+04 8.111425 6.821943 -0.168688 1.950989 0.998379 27.919347 82.590740 0.589944 0.449062 -1.032567 0.006238 -0.025428 -0.039449 0.047347 -0.014547 0.001931 0.023531 0.029002 -0.032039 -0.035912 0.008075 0.027837 8.845878 5.715812 2.071336 -0.471088 11.764860 -0.772669 9.056960 0.000012 48 C 3.107312 1.289128 8.957985 0.553251 22.533471 0.26571017E+03 0.56317574E+04 7.486957 5.885255 -0.259868 1.961759 0.998881 23.718133 68.986103 0.591176 0.488825 -1.002712 0.009819 0.058234 0.029569 0.066045 -0.002512 -0.074280 0.002205 0.099943 0.000574 -0.053323 -0.050107 0.103430 8.483293 5.736770 0.548132 2.204980 11.366194 1.094255 8.346916 0.000009 49 C 2.673249 0.018168 8.257241 0.047118 33.115743 0.44199662E+03 0.10491107E+05 9.346862 7.314610 -0.311716 1.908263 0.998613 28.064733 82.517358 0.568472 0.453936 -1.035862 -0.002257 -0.014921 -0.056920 0.058887 -0.038202 0.010524 0.000429 0.081351 -0.050041 -0.048060 -0.017216 0.065276 10.835251 6.289886 3.051783 0.472140 15.322431 1.999685 10.893438 0.000009 50 C 2.106181 8.069388 6.238434 0.076704 31.117610 0.42836298E+03 0.10114522E+05 9.027473 7.288150 -0.426079 1.874248 0.998518 27.941473 82.641757 0.557852 0.465001 -1.026962 0.008213 0.042241 0.051740 0.067296 -0.045588 0.015959 0.002285 0.093511 -0.153176 -0.056360 -0.035829 0.092189 10.013531 5.886527 1.903446 -0.806920 11.963455 0.539134 12.190609 0.000008 51 C 2.310758 8.139669 4.732291 0.553930 23.082810 0.27835903E+03 0.59572412E+04 7.499937 5.985730 -0.420641 1.899240 0.998505 24.097160 69.982305 0.592934 0.482681 -1.007847 0.003002 0.000968 -0.061171 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4.646997 3.865404 1.619900 0.087652 34.925928 0.43573968E+03 0.10281591E+05 9.617257 7.158713 -0.388095 1.885781 0.998838 27.412176 79.745751 0.588571 0.441036 -1.045811 -0.003882 -0.001627 0.002407 0.004849 0.003419 -0.010992 0.000041 0.001887 -0.005024 -0.011530 -0.000219 0.011749 11.662543 6.813080 0.855538 -3.978910 8.891879 -2.576374 19.282670 0.000000 58 C 4.456877 2.536622 1.923252 -0.195225 32.845018 0.47550131E+03 0.11459365E+05 8.992415 7.337571 0.057546 1.984877 0.999410 30.480831 89.408897 0.598567 0.424604 -1.056529 -0.006829 -0.002898 0.007349 0.010442 -0.009376 -0.001218 0.030031 -0.014938 -0.022516 -0.030416 -0.004678 0.035094 9.852690 6.146670 1.044022 -2.761385 9.699458 -3.225761 13.711941 -0.000005 59 C 3.988296 2.146820 3.177612 0.084827 27.768007 0.37725640E+03 0.86659664E+04 8.340170 6.740536 -0.322786 1.907546 0.997722 27.697791 81.927874 0.590394 0.451631 -1.030104 -0.017623 0.041423 0.012313 0.046669 -0.007231 0.021070 0.004890 0.024423 -0.086949 -0.037285 0.002623 0.034662 9.170327 5.641926 0.791248 -2.236599 10.278291 -2.352275 11.590766 0.000002 60 C 3.950237 4.313287 3.867738 0.097055 27.354950 0.36823962E+03 0.84179447E+04 8.310184 6.710837 -0.296254 1.920813 0.998128 27.392088 81.145298 0.584220 0.458621 -1.024924 -0.011186 -0.032953 -0.015753 0.038199 -0.008428 0.024489 0.018192 0.034380 -0.060314 -0.042009 0.004369 0.037641 9.214942 5.828813 0.332913 -2.307650 9.846480 0.067085 11.969532 0.000005 61 C 4.391454 4.763556 2.649780 -0.166387 32.473939 0.47310797E+03 0.11446506E+05 9.070851 7.423769 -0.218756 1.909830 0.997623 30.474904 91.096844 0.579527 0.436837 -1.043628 -0.009280 -0.003068 0.010980 0.014700 0.017437 0.011428 0.008674 0.007450 -0.076018 -0.028815 -0.005153 0.033968 10.096466 6.616063 0.164928 -3.149415 8.327962 0.249290 15.345373 0.000001 62 C 5.062303 6.286886 10.062186 0.100696 25.071424 0.35358551E+03 0.79924388E+04 7.728853 6.495209 -0.175171 1.955539 0.998931 27.218879 79.889509 0.605617 0.447428 -1.032420 -0.028870 -0.009685 -0.031156 0.043566 -0.015434 0.007862 0.031240 0.061859 0.015544 -0.054532 0.022536 0.031996 8.273264 5.442625 1.688885 -0.274061 10.761288 -1.547755 8.615880 0.000007 63 C -1.632409 7.419943 9.373577 -0.150082 30.104260 0.46456903E+03 0.11186860E+05 8.637931 7.375875 -0.263786 1.903651 0.996931 29.996235 89.402174 0.579215 0.439145 -1.042440 -0.010855 -0.004778 0.005685 0.013152 -0.005545 -0.001420 0.020981 0.055603 -0.034004 -0.038571 0.004238 0.034333 9.245004 6.227718 2.085622 -0.691029 11.844180 -2.368348 9.663113 0.000010 64 C 5.394408 7.420040 7.978158 0.108135 30.610790 0.42429943E+03 0.99568974E+04 8.909476 7.168154 -0.248022 1.945439 0.998416 26.878681 78.277587 0.574753 0.454123 -1.036983 -0.002886 -0.004455 0.000725 0.005358 0.001423 -0.001195 0.002407 0.017176 -0.012328 -0.008196 -0.002632 0.010827 10.239809 6.395896 2.923899 -1.044990 14.705580 -3.042821 9.617950 0.000011 65 C 5.087621 6.197385 7.359320 -0.168970 31.230365 0.48632819E+03 0.11811605E+05 8.778128 7.478667 -0.117664 1.944572 0.997085 30.219610 89.609386 0.584758 0.431271 -1.050180 -0.005109 0.001736 0.008018 0.009665 -0.012966 -0.004892 0.009145 0.051417 0.010980 -0.032336 0.003422 0.028913 9.665504 6.469414 2.567036 -0.610671 13.864508 -1.232439 8.662589 0.000012 66 C 4.774973 5.088620 8.125283 0.070208 26.794332 0.38863398E+03 0.89852349E+04 8.111424 6.821943 -0.168688 1.950989 0.998379 27.919345 82.590734 0.589944 0.449062 -1.032567 -0.006238 0.025428 0.039449 0.047347 -0.014547 0.001931 0.023531 0.029002 -0.032038 -0.035912 0.008075 0.027837 8.845877 5.715812 2.071336 -0.471088 11.764860 -0.772669 9.056960 0.000012 67 N 1.719065 6.870788 8.257696 -0.229525 36.221252 0.57478656E+03 0.14357738E+05 9.313899 7.927255 -0.308849 1.908353 0.997756 29.602220 85.127887 0.598076 0.409987 -1.078209 0.047080 0.104355 -0.057823 0.128257 -0.041875 0.029632 0.051638 0.049596 0.051966 -0.090272 0.040004 0.050268 10.189481 6.199991 1.436040 0.491504 12.358397 2.662226 12.010056 0.000006 68 N 0.927298 4.048574 2.352191 -0.179471 31.383949 0.53209020E+03 0.12962473E+05 8.338755 7.530098 -0.228862 1.956036 0.997764 27.812243 77.515861 0.629153 0.399620 -1.091390 0.044385 0.039155 -0.101291 0.117316 -0.012234 0.012081 0.037075 -0.066332 -0.080193 -0.050517 -0.012052 0.062569 8.656133 5.920711 0.374142 -1.164687 8.515876 -0.153809 11.531814 -0.000002 69 N 0.710326 3.881019 11.015318 -0.209204 34.313038 0.55827208E+03 0.13796378E+05 8.836251 7.686070 -0.181041 1.948438 0.999179 28.957726 81.902724 0.624587 0.396820 -1.090792 -0.033355 -0.030801 0.113438 0.122186 -0.003270 0.012005 0.034972 -0.077734 -0.120128 -0.055387 -0.014619 0.070006 9.359585 6.445318 0.523534 -2.031344 11.296710 -0.919264 10.336727 0.000001 70 N -0.333618 1.795910 5.686333 -0.209813 34.341463 0.57328114E+03 0.14268337E+05 8.874848 7.818159 -0.300106 1.910195 0.998779 29.185561 82.969489 0.615500 0.399828 -1.088219 -0.007150 -0.098701 0.065260 0.118541 0.005381 0.004147 0.043684 -0.012805 0.076881 -0.037158 -0.019532 0.056690 9.394431 6.505432 1.958490 -0.209162 11.421274 -0.553440 10.256586 0.000004 71 N 2.709115 0.043199 6.909904 -0.229525 36.221244 0.57478638E+03 0.14357732E+05 9.313898 7.927254 -0.308850 1.908353 0.997756 29.602216 85.127875 0.598076 0.409987 -1.078209 -0.047080 -0.104355 0.057823 0.128257 -0.041875 0.029632 0.051638 0.049596 0.051966 -0.090272 0.040004 0.050268 10.189480 6.199991 1.436040 0.491504 12.358395 2.662226 12.010054 0.000006 72 N 3.500882 2.865413 12.815409 -0.179471 31.383951 0.53209027E+03 0.12962475E+05 8.338755 7.530098 -0.228862 1.956036 0.997764 27.812245 77.515866 0.629153 0.399620 -1.091391 -0.044385 -0.039155 0.101291 0.117316 -0.012234 0.012081 0.037075 -0.066332 -0.080193 -0.050517 -0.012052 0.062569 8.656134 5.920711 0.374142 -1.164687 8.515877 -0.153809 11.531814 -0.000002 73 N 3.717854 3.032968 4.152282 -0.209204 34.313002 0.55827148E+03 0.13796360E+05 8.836245 7.686065 -0.181041 1.948438 0.999179 28.957701 81.902648 0.624587 0.396820 -1.090792 0.033355 0.030801 -0.113438 0.122186 -0.003270 0.012005 0.034972 -0.077734 -0.120128 -0.055386 -0.014619 0.070006 9.359579 6.445313 0.523534 -2.031342 11.296703 -0.919262 10.336719 0.000001 74 N 4.761798 5.118077 9.481267 -0.209813 34.341461 0.57328113E+03 0.14268337E+05 8.874848 7.818159 -0.300106 1.910195 0.998779 29.185561 82.969489 0.615500 0.399827 -1.088219 0.007150 0.098701 -0.065260 0.118541 0.005381 0.004147 0.043684 -0.012805 0.076881 -0.037158 -0.019532 0.056690 9.394431 6.505432 1.958490 -0.209162 11.421274 -0.553440 10.256586 0.000004 75 O 0.697135 5.755238 5.147125 -0.507025 33.026768 0.54593958E+03 0.13165124E+05 8.129878 7.259195 0.434416 2.206593 0.995269 26.987514 70.884012 0.701717 0.361963 -1.137465 0.022730 -0.030080 0.000545 0.037706 -0.004969 0.001913 0.001907 0.067261 0.099151 -0.050571 0.017273 0.033297 8.611588 7.398596 0.421668 2.726488 7.164323 1.495693 11.271843 0.000007 76 O 1.608094 4.529523 6.778249 -0.553464 42.988614 0.71280370E+03 0.18429690E+05 9.806824 8.379775 -0.075037 2.011311 0.994482 29.116344 79.972314 0.641257 0.369425 -1.128265 -0.000600 0.003540 0.007272 0.008110 -0.039158 -0.018889 -0.055537 -0.021342 0.033158 -0.076538 0.010226 0.066313 10.887638 7.179703 -1.638129 0.949087 16.626847 -1.825276 8.856363 0.000006 77 O 2.408396 7.011112 11.037766 -0.611121 36.878820 0.61439883E+03 0.15299113E+05 8.752573 7.725385 0.385169 2.135944 0.997040 29.535104 79.490342 0.675257 0.364268 -1.132765 -0.016527 0.026068 -0.024108 0.039165 0.020429 0.050464 -0.030521 0.001488 -0.337626 -0.132892 0.054192 0.078700 9.177971 8.340856 -2.674933 1.218660 11.310812 -2.920113 7.882244 0.000005 78 O 1.274030 -0.414338 10.892157 -0.601395 36.778712 0.57602671E+03 0.14052853E+05 8.669915 7.381889 0.770466 2.274364 0.997684 28.549939 74.981415 0.707719 0.354751 -1.145265 0.033569 -0.014048 -0.005512 0.036806 -0.011583 -0.001903 0.062208 0.013673 -0.384368 -0.147077 0.061610 0.085466 9.420874 9.316779 -3.633046 -2.048965 11.070965 3.330302 7.874877 0.000006 79 O 3.731045 1.158749 10.020475 -0.507025 33.026768 0.54593960E+03 0.13165125E+05 8.129878 7.259195 0.434416 2.206593 0.995269 26.987515 70.884013 0.701717 0.361963 -1.137465 -0.022730 0.030080 -0.000545 0.037706 -0.004969 0.001913 0.001907 0.067261 0.099151 -0.050571 0.017273 0.033297 8.611588 7.398596 0.421668 2.726488 7.164323 1.495693 11.271843 0.000007 80 O 2.820086 2.384464 8.389351 -0.553464 42.988614 0.71280371E+03 0.18429690E+05 9.806824 8.379775 -0.075037 2.011311 0.994482 29.116344 79.972315 0.641257 0.369425 -1.128265 0.000600 -0.003540 -0.007272 0.008110 -0.039158 -0.018889 -0.055537 -0.021343 0.033158 -0.076538 0.010226 0.066313 10.887638 7.179703 -1.638129 0.949087 16.626848 -1.825275 8.856363 0.000006 81 O 2.019784 -0.097125 4.129834 -0.611121 36.878820 0.61439884E+03 0.15299113E+05 8.752573 7.725385 0.385169 2.135944 0.997040 29.535105 79.490344 0.675257 0.364268 -1.132765 0.016527 -0.026068 0.024108 0.039165 0.020429 0.050464 -0.030521 0.001488 -0.337626 -0.132892 0.054192 0.078700 9.177971 8.340856 -2.674933 1.218660 11.310812 -2.920113 7.882244 0.000005 82 O 3.154150 7.328325 4.275443 -0.601395 36.778711 0.57602670E+03 0.14052852E+05 8.669915 7.381889 0.770466 2.274364 0.997684 28.549938 74.981414 0.707718 0.354751 -1.145265 -0.033569 0.014048 0.005512 0.036806 -0.011583 -0.001903 0.062208 0.013673 -0.384368 -0.147077 0.061610 0.085466 9.420874 9.316779 -3.633046 -2.048965 11.070965 3.330302 7.874877 0.000006 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 0.000222 The total net atomic charge of the unit cell is 0.000004 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= 811 The rms potential error without charges in kcal/mol is= 4.54583 The rms potential error with partial charges in kcal/mol is= 0.24818 The RRMSE value at monopole order= 0.05460 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.24969 The RRMSE value at monopole order with cloud penetration is= 0.05493 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.36159 The RRMSE value at dipole order= 0.07954 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.36629 The RRMSE value at dipole order with cloud penetration= 0.08058 ****************************************************** 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.