84 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 10.745900 0.000000 0.000000 }, { 4.674508 10.905919 0.000000 }, { 4.577737 2.634814 13.691734 }] Sm 3.944891 5.884671 5.094557 2.099488 Sm 16.053254 7.656062 8.597177 2.099487 P 11.778912 3.797736 3.755506 0.885179 P 8.219233 9.742997 9.936228 0.885179 H 9.565135 5.455622 7.624927 0.125034 H 2.729189 2.129435 5.245303 0.112375 H 11.381513 4.737231 6.357072 0.118362 H 1.628582 2.243373 1.462277 0.106531 H 7.120744 5.029102 4.422430 0.111448 H 8.941910 4.239859 3.149099 0.112576 H 10.131594 1.485531 3.032719 0.111136 H 15.258233 8.886800 13.463082 0.123451 H 6.180979 5.249683 12.851062 0.124367 H 7.356787 10.814278 5.950428 0.116377 H 14.828482 10.140614 3.662539 0.130577 H 10.828384 5.912380 2.075667 0.115421 H 10.433010 8.085111 6.066807 0.125034 H 17.268956 11.411298 8.446431 0.112375 H 8.616632 8.803502 7.334662 0.118362 H 18.369563 11.297360 12.229457 0.106531 H 12.877401 8.511631 9.269304 0.111448 H 11.056235 9.300874 10.542635 0.112576 H 9.866551 12.055202 10.659015 0.111136 H 4.739912 4.653933 0.228652 0.123451 H 13.817166 8.291050 0.840672 0.124368 H 12.641358 2.726455 7.741306 0.116377 H 5.169663 3.400119 10.029195 0.130577 H 9.169761 7.628353 11.616067 0.115421 C 11.571374 4.027033 1.992147 -0.149724 C 9.440401 5.219071 6.713057 -0.090043 C 11.803974 2.026758 4.088352 -0.147933 C 10.327726 4.422994 4.627806 -0.134374 C 2.039219 1.549903 4.942716 -0.082635 C 10.516672 4.787294 5.965489 -0.069715 C 8.173740 5.311222 6.143481 -0.014324 C 12.034147 3.061973 1.119984 -0.087943 C 7.982534 4.958582 4.815383 -0.093882 C 9.068798 4.497996 4.054122 -0.091118 C 10.805862 1.160710 3.617356 -0.097197 C 16.052560 7.076929 12.938689 0.018299 C 15.995545 7.272603 11.444920 0.582951 C 11.030223 5.437748 0.113641 -0.099670 C 16.582508 5.908803 13.442544 -0.102598 C 5.694039 10.273240 4.907117 -0.011091 C 6.688201 11.133719 5.354837 -0.099151 C 15.481578 10.737039 4.007571 -0.092079 C 5.612481 8.870945 5.446572 0.643698 C 7.037728 5.850191 6.966354 0.627785 C 11.103816 5.225205 1.480076 -0.070695 C 8.426771 9.513700 11.699587 -0.149724 C 10.557744 8.321662 6.978677 -0.090043 C 8.194171 11.513975 9.603382 -0.147933 C 9.670419 9.117739 9.063928 -0.134374 C 17.958926 11.990830 8.749018 -0.082635 C 9.481473 8.753439 7.726245 -0.069714 C 11.824405 8.229511 7.548253 -0.014324 C 7.963998 10.478760 12.571750 -0.087943 C 12.015611 8.582151 8.876351 -0.093882 C 10.929347 9.042737 9.637612 -0.091118 C 9.192283 12.380023 10.074378 -0.097197 C 3.945585 6.463804 0.753045 0.018299 C 4.002600 6.268130 2.246814 0.582951 C 8.967922 8.102985 13.578093 -0.099670 C 3.415637 7.631930 0.249190 -0.102598 C 14.304106 3.267493 8.784617 -0.011091 C 13.309944 2.407014 8.336897 -0.099151 C 4.516567 2.803694 9.684163 -0.092079 C 14.385664 4.669788 8.245162 0.643698 C 12.960417 7.690542 6.725380 0.627785 C 8.894329 8.315528 12.211658 -0.070695 O 6.110453 6.678334 10.737058 -0.614905 O 7.288193 6.318352 8.107013 -0.585721 O 6.128493 8.686263 6.589421 -0.685227 O 15.096792 8.008058 10.925593 -0.676402 O 5.022966 8.007385 4.750484 -0.641407 O 5.868123 5.874334 6.479750 -0.764602 O 13.023279 4.424108 4.282227 -0.762617 O 13.887692 6.862399 2.954676 -0.614905 O 12.709952 7.222381 5.584721 -0.585721 O 13.869652 4.854470 7.102313 -0.685227 O 4.901353 5.532675 2.766141 -0.676402 O 14.975179 5.533348 8.941250 -0.641407 O 14.130022 7.666399 7.211984 -0.764602 O 6.974866 9.116625 9.409507 -0.762617 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 Sm 3.944891 5.884671 5.094557 2.099488 143.429501 0.31159856E+04 0.10646368E+06 17.899162 14.786811 2.511033 2.484017 0.999669 79.402840 186.833188 0.681264 0.263139 -1.343832 -0.023845 0.003009 0.006996 0.025032 -0.001764 0.009133 0.003121 -0.068464 -0.227303 -0.076878 0.004660 0.072218 21.985717 23.087373 6.328533 2.617312 18.669756 0.583626 24.200024 0.000001 2 Sm 16.053254 7.656062 8.597177 2.099487 143.429519 0.31159861E+04 0.10646370E+06 17.899163 14.786812 2.511033 2.484017 0.999669 79.402843 186.833199 0.681264 0.263139 -1.343832 0.023845 -0.003009 -0.006996 0.025032 -0.001764 0.009133 0.003121 -0.068464 -0.227303 -0.076878 0.004660 0.072218 21.985720 23.087375 6.328534 2.617311 18.669758 0.583626 24.200026 0.000001 3 P 11.778912 3.797736 3.755506 0.885179 107.956327 0.18422390E+04 0.60591229E+05 17.813574 13.244253 0.027895 1.800283 0.998340 54.037995 169.201354 0.521557 0.357059 -1.134190 0.112551 0.070400 0.041035 0.138953 -0.003840 0.010217 -0.001538 -0.035929 0.001925 -0.022957 0.004461 0.018496 22.809266 19.363161 1.004685 -2.093151 22.546775 -1.537362 26.517864 0.000003 4 P 8.219233 9.742997 9.936228 0.885179 107.956331 0.18422391E+04 0.60591234E+05 17.813574 13.244253 0.027895 1.800283 0.998340 54.037996 169.201355 0.521557 0.357059 -1.134190 -0.112551 -0.070400 -0.041035 0.138953 -0.003840 0.010217 -0.001538 -0.035928 0.001925 -0.022957 0.004461 0.018496 22.809266 19.363162 1.004685 -2.093151 22.546775 -1.537362 26.517862 0.000003 5 H 9.565135 5.455622 7.624927 0.125034 1.164316 0.88359050E+01 0.87808313E+02 1.751916 1.681471 -1.004791 2.407197 0.997983 3.323649 8.982568 0.513645 1.199938 -0.729603 0.007642 0.009907 0.041140 0.043001 -0.001281 0.009118 0.004114 0.019493 0.045952 -0.018232 -0.001990 0.020223 1.768379 1.606407 -0.026926 0.027799 1.540392 0.284860 2.158337 0.000005 6 H 2.729189 2.129435 5.245303 0.112375 1.330980 0.10170512E+02 0.10555679E+03 1.965832 1.840417 -1.250182 2.280498 0.995004 3.679917 10.441570 0.472544 1.248880 -0.716408 0.031377 0.020802 0.013994 0.040163 0.002406 0.010767 -0.001602 0.014491 -0.025098 -0.013657 -0.002626 0.016283 2.028066 2.065471 0.519702 0.298786 2.277382 0.154670 1.741344 0.000005 7 H 11.381513 4.737231 6.357072 0.118362 1.039288 0.73376856E+01 0.71377891E+02 1.767255 1.634979 -1.244305 2.289241 0.994941 3.737485 10.846922 0.460898 1.366145 -0.688826 0.037396 0.002755 0.020214 0.042598 -0.003772 0.006187 0.006053 0.013319 0.029233 -0.014874 0.001211 0.013664 1.864425 2.514399 -0.145681 0.350909 1.488385 0.012046 1.590490 0.000002 8 H 1.628582 2.243373 1.462277 0.106531 1.260260 0.93856635E+01 0.94301930E+02 1.812390 1.703940 -1.045240 2.371018 0.997948 3.420980 9.172738 0.525503 1.160046 -0.738823 0.018553 -0.036447 0.007130 0.041514 -0.013956 0.000311 0.003364 -0.020507 -0.007762 -0.016264 -0.002728 0.018992 1.857208 1.464346 -0.231962 0.085926 2.207380 -0.458241 1.899898 0.000005 9 H 7.120744 5.029102 4.422430 0.111448 1.234636 0.89338738E+01 0.90144421E+02 1.884536 1.731268 -1.301951 2.253015 0.994480 3.748682 10.633261 0.482489 1.258114 -0.712081 -0.030411 0.004124 -0.022871 0.038274 -0.000518 0.007101 0.007065 0.007823 0.029231 -0.011996 -0.002901 0.014897 1.976942 2.730557 -0.209308 0.363719 1.480224 0.008283 1.720044 0.000003 10 H 8.941910 4.239859 3.149099 0.112576 1.249214 0.93343833E+01 0.93960509E+02 1.826824 1.720094 -1.001920 2.397341 0.997997 3.417647 9.269310 0.511913 1.188639 -0.731977 -0.014282 -0.009496 -0.038823 0.042443 -0.002299 0.011226 0.009105 0.016100 0.025907 -0.017779 -0.001003 0.018782 1.864882 1.635308 -0.049029 -0.046258 1.519478 0.279473 2.439860 0.000003 11 H 10.131594 1.485531 3.032719 0.111136 1.261566 0.94824534E+01 0.95482425E+02 1.816157 1.716661 -0.953611 2.422723 0.997866 3.377986 9.055970 0.521944 1.165413 -0.738254 -0.032476 0.008228 -0.025483 0.042092 0.003107 0.018082 -0.002142 0.004799 -0.021175 -0.020361 0.001615 0.018747 1.849227 1.863588 -0.244872 0.382952 1.833057 -0.295543 1.851034 0.000006 12 H 15.258233 8.886800 13.463082 0.123451 1.189567 0.89500658E+01 0.88540366E+02 1.725931 1.653312 -0.906598 2.450223 0.998761 3.243334 8.527194 0.540600 1.145289 -0.743894 -0.015897 0.035331 -0.014105 0.041230 -0.013364 -0.001749 0.000807 -0.024304 0.004616 -0.018912 0.001486 0.017426 1.730988 1.524667 -0.254278 0.127217 1.953374 -0.295126 1.714924 0.000007 13 H 6.180979 5.249683 12.851062 0.124367 1.134980 0.82603008E+01 0.80046296E+02 1.663775 1.579231 -0.930874 2.438201 0.998701 3.196919 8.302427 0.558257 1.132209 -0.746484 0.017337 -0.027494 -0.025255 0.041162 -0.013841 -0.000228 0.004710 -0.018543 0.004397 -0.017612 0.000514 0.017098 1.691334 1.374920 -0.150720 -0.168576 1.760598 0.369634 1.938483 0.000007 14 H 7.356787 10.814278 5.950428 0.116377 1.132013 0.82415136E+01 0.81339646E+02 1.776266 1.663064 -1.086837 2.362976 0.996514 3.533308 9.849305 0.493138 1.258468 -0.713418 0.029096 -0.013265 0.024138 0.040065 0.000028 0.012419 -0.003308 0.003370 -0.026767 -0.016354 0.002969 0.013385 1.837091 1.886642 -0.258635 0.495777 1.765138 -0.289994 1.859494 0.000004 15 H 14.828482 10.140614 3.662539 0.130577 1.101280 0.78665040E+01 0.75912906E+02 1.685585 1.582460 -0.888019 2.467838 0.998956 3.213197 8.548925 0.531688 1.193755 -0.730771 -0.028659 -0.027572 -0.016201 0.042942 0.007120 0.013452 -0.001577 0.003801 -0.014549 -0.016309 0.000678 0.015632 1.731876 1.715966 0.439578 0.236600 1.990749 0.182097 1.488912 0.000004 16 H 10.828384 5.912380 2.075667 0.115421 1.212063 0.90297840E+01 0.90100380E+02 1.795082 1.696034 -0.862790 2.471842 0.998779 3.324359 8.962768 0.513847 1.194601 -0.731413 -0.007556 0.036742 0.023699 0.044370 -0.011958 0.001922 0.005972 -0.026122 0.009554 -0.019995 0.002207 0.017788 1.844052 1.556336 -0.168492 -0.259344 1.842962 0.403186 2.132859 0.000004 17 H 10.433010 8.085111 6.066807 0.125034 1.164315 0.88358940E+01 0.87808167E+02 1.751914 1.681469 -1.004790 2.407197 0.997983 3.323647 8.982558 0.513645 1.199937 -0.729603 -0.007642 -0.009907 -0.041140 0.043001 -0.001281 0.009118 0.004114 0.019493 0.045952 -0.018232 -0.001990 0.020222 1.768377 1.606406 -0.026926 0.027799 1.540390 0.284860 2.158335 0.000005 18 H 17.268956 11.411298 8.446431 0.112375 1.330980 0.10170509E+02 0.10555675E+03 1.965831 1.840416 -1.250182 2.280498 0.995004 3.679917 10.441567 0.472544 1.248879 -0.716408 -0.031377 -0.020802 -0.013994 0.040163 0.002406 0.010767 -0.001602 0.014491 -0.025098 -0.013657 -0.002626 0.016283 2.028065 2.065470 0.519702 0.298786 2.277380 0.154670 1.741344 0.000005 19 H 8.616632 8.803502 7.334662 0.118362 1.039288 0.73376851E+01 0.71377890E+02 1.767255 1.634980 -1.244305 2.289241 0.994941 3.737485 10.846924 0.460898 1.366145 -0.688825 -0.037396 -0.002755 -0.020214 0.042598 -0.003772 0.006187 0.006052 0.013319 0.029233 -0.014874 0.001211 0.013664 1.864425 2.514399 -0.145681 0.350909 1.488386 0.012046 1.590490 0.000002 20 H 18.369563 11.297360 12.229457 0.106531 1.260260 0.93856646E+01 0.94301948E+02 1.812391 1.703941 -1.045240 2.371018 0.997948 3.420980 9.172740 0.525503 1.160046 -0.738822 -0.018553 0.036447 -0.007130 0.041514 -0.013956 0.000311 0.003364 -0.020507 -0.007762 -0.016264 -0.002728 0.018992 1.857208 1.464346 -0.231962 0.085927 2.207380 -0.458242 1.899899 0.000005 21 H 12.877401 8.511631 9.269304 0.111448 1.234636 0.89338820E+01 0.90144526E+02 1.884537 1.731269 -1.301951 2.253015 0.994480 3.748684 10.633269 0.482488 1.258114 -0.712081 0.030411 -0.004124 0.022871 0.038274 -0.000518 0.007101 0.007065 0.007823 0.029231 -0.011996 -0.002901 0.014897 1.976943 2.730558 -0.209308 0.363720 1.480224 0.008283 1.720045 0.000003 22 H 11.056235 9.300874 10.542635 0.112576 1.249215 0.93343862E+01 0.93960537E+02 1.826824 1.720093 -1.001920 2.397341 0.997997 3.417648 9.269310 0.511914 1.188638 -0.731977 0.014282 0.009496 0.038823 0.042443 -0.002299 0.011226 0.009105 0.016100 0.025907 -0.017779 -0.001003 0.018783 1.864881 1.635308 -0.049029 -0.046258 1.519477 0.279473 2.439859 0.000003 23 H 9.866551 12.055202 10.659015 0.111136 1.261565 0.94824487E+01 0.95482369E+02 1.816157 1.716661 -0.953611 2.422723 0.997866 3.377985 9.055968 0.521944 1.165413 -0.738254 0.032476 -0.008228 0.025483 0.042092 0.003107 0.018082 -0.002142 0.004799 -0.021175 -0.020361 0.001615 0.018747 1.849226 1.863588 -0.244872 0.382952 1.833057 -0.295543 1.851034 0.000006 24 H 4.739912 4.653933 0.228652 0.123451 1.189568 0.89500751E+01 0.88540487E+02 1.725932 1.653314 -0.906598 2.450223 0.998761 3.243335 8.527200 0.540600 1.145289 -0.743894 0.015897 -0.035331 0.014105 0.041230 -0.013364 -0.001749 0.000807 -0.024304 0.004616 -0.018912 0.001486 0.017426 1.730990 1.524668 -0.254278 0.127217 1.953375 -0.295126 1.714925 0.000007 25 H 13.817166 8.291050 0.840672 0.124368 1.134979 0.82602940E+01 0.80046215E+02 1.663774 1.579230 -0.930873 2.438201 0.998701 3.196918 8.302424 0.558257 1.132209 -0.746484 -0.017337 0.027494 0.025255 0.041162 -0.013841 -0.000228 0.004710 -0.018543 0.004397 -0.017612 0.000514 0.017098 1.691333 1.374920 -0.150720 -0.168576 1.760597 0.369634 1.938482 0.000007 26 H 12.641358 2.726455 7.741306 0.116377 1.132013 0.82415130E+01 0.81339634E+02 1.776265 1.663064 -1.086837 2.362977 0.996514 3.533308 9.849303 0.493138 1.258468 -0.713418 -0.029096 0.013265 -0.024138 0.040065 0.000028 0.012419 -0.003308 0.003370 -0.026767 -0.016354 0.002969 0.013385 1.837091 1.886641 -0.258635 0.495777 1.765137 -0.289994 1.859493 0.000004 27 H 5.169663 3.400119 10.029195 0.130577 1.101280 0.78665030E+01 0.75912896E+02 1.685585 1.582460 -0.888019 2.467838 0.998956 3.213197 8.548926 0.531688 1.193755 -0.730771 0.028659 0.027572 0.016201 0.042942 0.007120 0.013452 -0.001577 0.003801 -0.014549 -0.016309 0.000678 0.015632 1.731876 1.715966 0.439578 0.236600 1.990749 0.182097 1.488912 0.000004 28 H 9.169761 7.628353 11.616067 0.115421 1.212063 0.90297782E+01 0.90100314E+02 1.795082 1.696034 -0.862789 2.471842 0.998779 3.324358 8.962767 0.513847 1.194602 -0.731413 0.007556 -0.036742 -0.023699 0.044370 -0.011958 0.001922 0.005972 -0.026122 0.009554 -0.019995 0.002207 0.017788 1.844052 1.556336 -0.168491 -0.259344 1.842962 0.403186 2.132859 0.000004 29 C 11.571374 4.027033 1.992147 -0.149724 40.310757 0.55136579E+03 0.13724974E+05 10.379537 7.933612 -0.242943 1.905118 0.997549 30.207006 88.701340 0.574779 0.428088 -1.059262 0.019521 0.026658 -0.072563 0.079732 0.018013 0.010679 0.006093 0.027792 0.007398 -0.024008 -0.003521 0.027528 12.734454 6.352473 -1.702665 -0.566531 10.726596 -1.515331 21.124293 0.000002 30 C 9.440401 5.219071 6.713057 -0.090043 32.312154 0.41025359E+03 0.95134655E+04 8.852872 6.772965 0.063631 2.001585 0.999624 28.647089 81.996311 0.629917 0.419311 -1.061551 -0.001214 0.002039 -0.026085 0.026192 0.009522 0.008225 -0.007616 -0.020067 0.064334 -0.026847 0.002408 0.024439 10.553900 16.050563 -3.096327 -1.974456 6.415188 2.328042 9.195950 0.000008 31 C 11.803974 2.026758 4.088352 -0.147933 41.550636 0.56377076E+03 0.14077081E+05 10.488688 7.957726 -0.206360 1.910634 0.998090 30.257458 88.268363 0.582357 0.421218 -1.066196 0.006472 -0.076865 0.022304 0.080297 0.012357 -0.015953 0.001231 -0.011932 0.020146 -0.023980 0.005145 0.018835 12.813748 9.476555 0.558443 3.059106 19.595108 -3.507005 9.369581 0.000003 32 C 10.327726 4.422994 4.627806 -0.134374 39.531646 0.54982391E+03 0.13648163E+05 10.152448 7.873933 -0.168472 1.928168 0.998120 29.916931 87.123096 0.583532 0.422855 -1.064770 -0.051240 0.039790 0.045264 0.079105 0.012646 -0.010041 -0.006041 -0.011372 -0.064217 -0.024869 -0.002035 0.026904 12.099277 16.040062 -3.186345 -2.051670 7.401731 3.127582 12.856039 0.000002 33 C 2.039219 1.549903 4.942716 -0.082635 33.030261 0.41212758E+03 0.96023446E+04 9.015154 6.805852 0.095109 2.008750 0.999673 29.127998 84.559851 0.623729 0.421468 -1.056378 -0.024809 -0.022015 -0.008738 0.034300 0.009922 -0.006534 0.020255 0.049291 0.017135 -0.039352 0.015005 0.024347 10.709974 8.082871 0.315371 2.757730 16.093309 -3.333801 7.953743 0.000008 34 C 10.516672 4.787294 5.965489 -0.069715 33.428794 0.43194743E+03 0.10186832E+05 9.195102 7.048494 -0.076563 1.962756 0.998697 29.025810 84.879181 0.602150 0.431313 -1.049904 -0.024123 0.019423 -0.020702 0.037252 0.012070 0.026367 -0.013995 -0.018623 -0.010896 -0.038772 0.016961 0.021811 10.899271 14.860853 -2.879309 -1.947031 6.815872 2.938329 11.021086 0.000005 35 C 8.173740 5.311222 6.143481 -0.014324 36.417294 0.42574006E+03 0.98711532E+04 9.529497 6.834333 0.124236 2.053208 0.999301 26.724466 74.172775 0.642101 0.411414 -1.076691 0.037503 -0.005779 -0.025332 0.045624 0.005385 0.002371 -0.007837 -0.015221 -0.017923 -0.011797 -0.002839 0.014636 12.090029 18.204152 -4.063456 -3.243185 6.936636 3.146039 11.129298 0.000005 36 C 12.034147 3.061973 1.119984 -0.087943 33.015578 0.41359985E+03 0.96174761E+04 8.941834 6.776652 0.159792 2.022637 0.999772 29.062899 83.496904 0.632622 0.416372 -1.062655 0.001113 0.036001 -0.021542 0.041969 -0.014017 0.010255 0.004211 -0.014486 -0.147030 -0.051049 0.010730 0.040318 10.646824 5.078620 -1.245256 -0.448008 9.020429 -1.371598 17.841422 0.000006 37 C 7.982534 4.958582 4.815383 -0.093882 34.073249 0.42766456E+03 0.10028499E+05 9.197176 6.936241 0.049167 1.992771 0.999602 29.089140 83.937793 0.619152 0.421868 -1.059125 0.030060 0.007533 -0.006519 0.031668 0.001658 0.022710 -0.005708 -0.011272 -0.013468 -0.027439 0.007950 0.019489 10.801559 15.053496 -3.266374 -2.420796 6.377934 2.748981 10.973248 0.000009 38 C 9.068798 4.497996 4.054122 -0.091118 33.493379 0.41981559E+03 0.97917842E+04 9.005149 6.819292 0.139668 2.018402 0.999755 29.063323 83.438744 0.632196 0.415385 -1.064013 -0.010027 0.018107 0.034049 0.039846 0.011521 0.036583 0.001643 -0.027041 0.056055 -0.045846 0.004429 0.041417 10.554616 14.870847 -3.137410 -2.443896 6.160187 2.400402 10.632813 0.000006 39 C 10.805862 1.160710 3.617356 -0.097197 33.715400 0.42748496E+03 0.10019590E+05 9.058113 6.899252 0.043512 1.983866 0.999570 29.370179 84.628290 0.625839 0.417556 -1.062235 0.021199 -0.015737 0.023371 0.035260 -0.005627 0.025893 0.007534 0.066195 0.034982 -0.041532 -0.004975 0.046507 10.592693 7.613415 1.149275 1.961072 16.838414 -2.761041 7.326251 0.000008 40 C 16.052560 7.076929 12.938689 0.018299 35.937626 0.42650496E+03 0.99242578E+04 9.593402 6.932925 -0.046874 2.003909 0.999091 26.696178 74.987375 0.622862 0.422610 -1.066155 0.002098 -0.001838 0.037804 0.037907 0.004505 0.001710 0.001708 0.038222 -0.041809 -0.014990 -0.011701 0.026692 12.317399 5.691854 -1.336889 0.259412 8.625806 -0.998802 22.634538 0.000003 41 C 15.995545 7.272603 11.444920 0.582951 24.794431 0.27085529E+03 0.57340740E+04 7.986433 5.894450 -0.200040 1.986076 0.998978 23.063182 65.747381 0.601450 0.481039 -1.012772 -0.013170 0.003261 -0.044153 0.046191 0.069043 0.005646 0.026283 -0.055567 -0.283430 -0.098707 -0.025804 0.124511 9.963075 6.910894 -1.328483 0.395910 5.682111 -0.811883 17.296220 0.000003 42 C 11.030223 5.437748 0.113641 -0.099670 31.753124 0.41462900E+03 0.96365042E+04 8.754732 6.821953 0.121989 2.021927 0.999656 28.710554 82.159842 0.626120 0.420910 -1.060977 0.011292 -0.012485 0.010825 0.020014 -0.009566 0.009306 -0.004484 -0.012713 -0.044261 -0.019066 -0.001836 0.020902 10.241649 5.476316 -1.276105 -0.300709 7.881221 -0.219435 17.367409 0.000007 43 C 16.582508 5.908803 13.442544 -0.102598 32.229981 0.41168750E+03 0.95406198E+04 8.804066 6.770267 0.085934 2.005991 0.999690 28.693794 81.699493 0.633027 0.417518 -1.064296 0.002508 0.016004 0.017398 0.023772 -0.009620 -0.005892 0.018896 0.003239 -0.017296 -0.021586 -0.001951 0.023537 10.360998 5.117878 -1.228748 0.145383 8.548784 -1.745581 17.416331 0.000009 44 C 5.694039 10.273240 4.907117 -0.011091 37.004189 0.42747942E+03 0.99115263E+04 9.596795 6.828456 0.035991 2.020111 0.999197 26.759092 74.023263 0.645832 0.409036 -1.079348 -0.000219 0.043665 -0.021485 0.048665 -0.005557 -0.003982 0.017524 -0.000012 0.037911 -0.017492 -0.006878 0.024370 12.122858 8.364017 1.985796 2.330920 19.650503 -4.149984 8.354054 0.000004 45 C 6.688201 11.133719 5.354837 -0.099151 34.138502 0.42228125E+03 0.98644917E+04 9.187582 6.876680 0.074545 2.001419 0.999728 28.951550 83.203128 0.624376 0.419940 -1.061033 -0.016249 0.014762 -0.014761 0.026454 -0.018823 0.004368 -0.000090 0.030305 0.022265 -0.027968 0.006391 0.021576 10.998072 8.330410 1.561745 2.477865 17.092159 -2.794674 7.571647 0.000010 46 C 15.481578 10.737039 4.007571 -0.092079 32.788160 0.40667812E+03 0.93835393E+04 8.861623 6.699107 0.152825 2.029347 0.999716 28.396346 80.335158 0.641469 0.413823 -1.068050 0.018757 0.013552 0.005824 0.023862 0.017222 0.002291 0.015637 0.016199 -0.008572 -0.024887 0.000051 0.024836 10.385677 7.334259 0.654263 2.323705 16.237659 -3.088651 7.585114 0.000008 47 C 5.612481 8.870945 5.446572 0.643698 23.826622 0.24163590E+03 0.49740565E+04 7.697905 5.548934 -0.175483 2.004442 0.999004 22.082920 62.178043 0.622684 0.477847 -1.013951 0.012382 -0.071095 0.020051 0.074899 -0.051068 -0.041385 0.023069 0.163773 -0.116223 -0.080854 -0.047782 0.128636 9.484867 6.125715 1.960996 2.031024 13.767100 -1.553034 8.561786 0.000005 48 C 7.037728 5.850191 6.966354 0.627785 23.801112 0.24784184E+03 0.51417534E+04 7.740381 5.644065 -0.155489 2.008226 0.999407 22.428469 63.700812 0.612532 0.481993 -1.010288 -0.056995 0.015105 0.026477 0.064635 0.047690 0.010266 -0.084631 -0.123444 -0.045596 -0.097683 -0.030961 0.128644 9.595481 13.969444 -2.254270 -1.698456 6.073258 2.415621 8.743743 0.000004 49 C 11.103816 5.225205 1.480076 -0.070695 31.812493 0.41414958E+03 0.96458895E+04 8.796791 6.834549 0.044891 1.996382 0.999382 28.808574 83.183061 0.621767 0.422955 -1.057132 0.033604 -0.014405 -0.023663 0.043551 -0.008060 0.004039 0.030380 -0.011148 -0.102209 -0.048085 0.010939 0.037146 10.339309 5.530193 -1.276333 -0.400476 8.369494 -1.320227 17.118240 0.000004 50 C 8.426771 9.513700 11.699587 -0.149724 40.310750 0.55136568E+03 0.13724970E+05 10.379535 7.933611 -0.242943 1.905118 0.997549 30.207003 88.701327 0.574779 0.428088 -1.059262 -0.019521 -0.026658 0.072563 0.079732 0.018013 0.010679 0.006093 0.027792 0.007398 -0.024008 -0.003521 0.027528 12.734452 6.352472 -1.702665 -0.566531 10.726595 -1.515330 21.124288 0.000002 51 C 10.557744 8.321662 6.978677 -0.090043 32.312151 0.41025357E+03 0.95134646E+04 8.852871 6.772964 0.063632 2.001585 0.999624 28.647087 81.996295 0.629917 0.419311 -1.061551 0.001214 -0.002039 0.026085 0.026192 0.009522 0.008225 -0.007617 -0.020067 0.064334 -0.026847 0.002408 0.024439 10.553899 16.050561 -3.096326 -1.974455 6.415187 2.328041 9.195947 0.000009 52 C 8.194171 11.513975 9.603382 -0.147933 41.550630 0.56377067E+03 0.14077078E+05 10.488687 7.957726 -0.206359 1.910634 0.998090 30.257455 88.268348 0.582357 0.421218 -1.066196 -0.006472 0.076865 -0.022304 0.080297 0.012357 -0.015953 0.001231 -0.011932 0.020146 -0.023980 0.005145 0.018835 12.813746 9.476553 0.558444 3.059105 19.595106 -3.507004 9.369579 0.000003 53 C 9.670419 9.117739 9.063928 -0.134374 39.531648 0.54982394E+03 0.13648164E+05 10.152449 7.873934 -0.168472 1.928168 0.998120 29.916932 87.123102 0.583532 0.422855 -1.064770 0.051240 -0.039790 -0.045264 0.079105 0.012646 -0.010041 -0.006041 -0.011372 -0.064217 -0.024869 -0.002035 0.026904 12.099278 16.040064 -3.186346 -2.051670 7.401731 3.127582 12.856039 0.000003 54 C 17.958926 11.990830 8.749018 -0.082635 33.030252 0.41212745E+03 0.96023405E+04 9.015153 6.805851 0.095110 2.008751 0.999673 29.127992 84.559826 0.623729 0.421468 -1.056378 0.024809 0.022015 0.008738 0.034300 0.009922 -0.006535 0.020255 0.049291 0.017135 -0.039352 0.015005 0.024347 10.709972 8.082869 0.315371 2.757729 16.093306 -3.333800 7.953741 0.000009 55 C 9.481473 8.753439 7.726245 -0.069714 33.428786 0.43194732E+03 0.10186829E+05 9.195099 7.048492 -0.076563 1.962756 0.998697 29.025806 84.879160 0.602150 0.431313 -1.049904 0.024123 -0.019423 0.020702 0.037252 0.012070 0.026367 -0.013995 -0.018622 -0.010896 -0.038772 0.016961 0.021811 10.899267 14.860849 -2.879307 -1.947028 6.815870 2.938328 11.021082 0.000005 56 C 11.824405 8.229511 7.548253 -0.014324 36.417285 0.42573994E+03 0.98711496E+04 9.529495 6.834332 0.124237 2.053209 0.999301 26.724462 74.172760 0.642102 0.411414 -1.076691 -0.037503 0.005779 0.025332 0.045624 0.005385 0.002371 -0.007837 -0.015221 -0.017924 -0.011797 -0.002839 0.014636 12.090026 18.204147 -4.063455 -3.243184 6.936635 3.146038 11.129296 0.000004 57 C 7.963998 10.478760 12.571750 -0.087943 33.015582 0.41359991E+03 0.96174780E+04 8.941834 6.776653 0.159791 2.022637 0.999772 29.062902 83.496916 0.632622 0.416372 -1.062655 -0.001113 -0.036001 0.021542 0.041969 -0.014017 0.010255 0.004211 -0.014486 -0.147030 -0.051049 0.010730 0.040318 10.646824 5.078621 -1.245256 -0.448008 9.020430 -1.371599 17.841422 0.000006 58 C 12.015611 8.582151 8.876351 -0.093882 34.073261 0.42766470E+03 0.10028504E+05 9.197178 6.936243 0.049167 1.992771 0.999602 29.089146 83.937822 0.619152 0.421868 -1.059125 -0.030060 -0.007533 0.006519 0.031668 0.001658 0.022710 -0.005708 -0.011271 -0.013468 -0.027439 0.007950 0.019489 10.801563 15.053503 -3.266376 -2.420797 6.377935 2.748982 10.973251 0.000009 59 C 10.929347 9.042737 9.637612 -0.091118 33.493389 0.41981571E+03 0.97917879E+04 9.005151 6.819293 0.139668 2.018402 0.999755 29.063328 83.438765 0.632196 0.415386 -1.064013 0.010027 -0.018107 -0.034049 0.039846 0.011521 0.036583 0.001643 -0.027041 0.056056 -0.045846 0.004429 0.041417 10.554618 14.870853 -3.137411 -2.443897 6.160188 2.400403 10.632814 0.000006 60 C 9.192283 12.380023 10.074378 -0.097197 33.715398 0.42748493E+03 0.10019589E+05 9.058113 6.899252 0.043512 1.983866 0.999570 29.370177 84.628285 0.625839 0.417556 -1.062235 -0.021199 0.015737 -0.023371 0.035260 -0.005627 0.025893 0.007534 0.066195 0.034982 -0.041532 -0.004975 0.046507 10.592694 7.613414 1.149275 1.961071 16.838415 -2.761041 7.326251 0.000007 61 C 3.945585 6.463804 0.753045 0.018299 35.937617 0.42650485E+03 0.99242544E+04 9.593399 6.932923 -0.046874 2.003909 0.999091 26.696175 74.987357 0.622862 0.422610 -1.066155 -0.002098 0.001838 -0.037804 0.037907 0.004505 0.001710 0.001708 0.038223 -0.041809 -0.014990 -0.011701 0.026692 12.317395 5.691853 -1.336889 0.259412 8.625804 -0.998802 22.634529 0.000003 62 C 4.002600 6.268130 2.246814 0.582951 24.794431 0.27085530E+03 0.57340741E+04 7.986432 5.894450 -0.200040 1.986076 0.998978 23.063181 65.747375 0.601450 0.481039 -1.012772 0.013170 -0.003261 0.044153 0.046191 0.069043 0.005646 0.026283 -0.055567 -0.283430 -0.098707 -0.025804 0.124511 9.963074 6.910894 -1.328483 0.395910 5.682110 -0.811883 17.296219 0.000003 63 C 8.967922 8.102985 13.578093 -0.099670 31.753120 0.41462894E+03 0.96365027E+04 8.754731 6.821952 0.121989 2.021927 0.999656 28.710553 82.159843 0.626120 0.420910 -1.060977 -0.011292 0.012485 -0.010825 0.020014 -0.009566 0.009306 -0.004484 -0.012713 -0.044261 -0.019066 -0.001836 0.020902 10.241648 5.476316 -1.276106 -0.300709 7.881222 -0.219435 17.367407 0.000008 64 C 3.415637 7.631930 0.249190 -0.102598 32.229994 0.41168771E+03 0.95406258E+04 8.804069 6.770269 0.085934 2.005991 0.999690 28.693801 81.699517 0.633027 0.417518 -1.064296 -0.002508 -0.016004 -0.017398 0.023772 -0.009620 -0.005892 0.018896 0.003239 -0.017296 -0.021586 -0.001952 0.023537 10.361000 5.117879 -1.228748 0.145384 8.548786 -1.745582 17.416335 0.000009 65 C 14.304106 3.267493 8.784617 -0.011091 37.004191 0.42747944E+03 0.99115270E+04 9.596795 6.828456 0.035991 2.020111 0.999197 26.759093 74.023267 0.645832 0.409036 -1.079348 0.000219 -0.043665 0.021485 0.048665 -0.005557 -0.003982 0.017524 -0.000012 0.037911 -0.017492 -0.006878 0.024370 12.122858 8.364017 1.985796 2.330920 19.650504 -4.149984 8.354054 0.000004 66 C 13.309944 2.407014 8.336897 -0.099151 34.138499 0.42228121E+03 0.98644908E+04 9.187581 6.876680 0.074545 2.001419 0.999728 28.951548 83.203122 0.624376 0.419940 -1.061033 0.016249 -0.014762 0.014761 0.026454 -0.018822 0.004368 -0.000090 0.030306 0.022264 -0.027968 0.006391 0.021576 10.998072 8.330410 1.561745 2.477865 17.092158 -2.794674 7.571647 0.000009 67 C 4.516567 2.803694 9.684163 -0.092079 32.788169 0.40667824E+03 0.93835432E+04 8.861625 6.699109 0.152824 2.029347 0.999716 28.396350 80.335178 0.641469 0.413823 -1.068050 -0.018757 -0.013552 -0.005824 0.023862 0.017222 0.002291 0.015637 0.016199 -0.008572 -0.024887 0.000051 0.024836 10.385680 7.334261 0.654263 2.323706 16.237664 -3.088652 7.585116 0.000008 68 C 14.385664 4.669788 8.245162 0.643698 23.826623 0.24163590E+03 0.49740567E+04 7.697906 5.548934 -0.175483 2.004442 0.999004 22.082921 62.178050 0.622684 0.477847 -1.013951 -0.012382 0.071095 -0.020051 0.074899 -0.051068 -0.041385 0.023069 0.163773 -0.116223 -0.080854 -0.047782 0.128636 9.484868 6.125715 1.960997 2.031024 13.767101 -1.553035 8.561787 0.000004 69 C 12.960417 7.690542 6.725380 0.627785 23.801111 0.24784184E+03 0.51417532E+04 7.740380 5.644064 -0.155489 2.008226 0.999407 22.428468 63.700805 0.612532 0.481993 -1.010288 0.056995 -0.015105 -0.026477 0.064635 0.047690 0.010266 -0.084631 -0.123444 -0.045596 -0.097683 -0.030961 0.128644 9.595481 13.969442 -2.254270 -1.698456 6.073257 2.415621 8.743742 0.000004 70 C 8.894329 8.315528 12.211658 -0.070695 31.812499 0.41414969E+03 0.96458928E+04 8.796793 6.834550 0.044891 1.996382 0.999382 28.808577 83.183077 0.621766 0.422955 -1.057132 -0.033604 0.014405 0.023663 0.043551 -0.008060 0.004039 0.030380 -0.011148 -0.102209 -0.048085 0.010939 0.037146 10.339311 5.530194 -1.276333 -0.400476 8.369496 -1.320229 17.118243 0.000004 71 O 6.110453 6.678334 10.737058 -0.614905 35.383342 0.56323971E+03 0.13714640E+05 8.611365 7.369080 0.346694 2.140714 0.997134 28.758773 76.375037 0.695746 0.361547 -1.135636 0.009334 -0.024938 0.037555 0.046038 0.031748 -0.064607 0.053418 0.018675 -0.166586 -0.117105 0.046304 0.070801 9.854709 8.102416 -0.428344 -2.681999 7.050914 1.872762 14.410799 0.000006 72 O 7.288193 6.318352 8.107013 -0.585721 34.299793 0.53834331E+03 0.12954890E+05 8.412231 7.215798 0.288672 2.140153 0.996316 27.937350 73.642343 0.701764 0.362694 -1.135281 0.042364 -0.041870 0.006344 0.059900 0.042198 0.019361 -0.011545 -0.126618 0.158291 -0.105493 0.046559 0.058934 9.379086 8.208933 -0.135558 -0.550348 7.654275 3.493111 12.274049 0.000007 73 O 6.128493 8.686263 6.589421 -0.685227 45.319219 0.71445807E+03 0.18438199E+05 10.154850 8.351823 0.144129 2.061033 0.996512 30.111037 81.972718 0.648257 0.366115 -1.133565 0.052544 -0.007777 -0.087200 0.102104 -0.038809 0.001345 0.007519 0.116067 0.054209 -0.079439 0.018641 0.060798 11.663844 9.444360 -0.220741 3.856796 10.506498 -3.625606 15.040675 0.000004 74 O 15.096792 8.008058 10.925593 -0.676402 34.519297 0.55869523E+03 0.13552794E+05 8.301799 7.222377 0.558881 2.187037 0.998817 29.599325 78.013410 0.721167 0.350120 -1.146790 -0.013170 -0.022659 0.077389 0.081706 0.003938 0.062116 -0.016511 0.005022 -0.249078 -0.110235 0.040658 0.069577 9.084497 9.589581 -2.104837 3.045443 6.832871 -1.734980 10.831037 0.000009 75 O 5.022966 8.007385 4.750484 -0.641407 42.938107 0.62641306E+03 0.15674474E+05 9.867987 7.837931 0.183079 2.083119 0.997080 29.339785 79.165438 0.665581 0.367767 -1.130025 0.035002 0.053541 -0.009511 0.064671 -0.018889 -0.010910 0.057966 0.108704 -0.035044 -0.091439 0.020790 0.070649 11.840981 9.425292 5.340054 2.618904 16.500981 3.659815 9.596670 0.000004 76 O 5.868123 5.874334 6.479750 -0.764602 53.854504 0.83458488E+03 0.22475746E+05 11.471606 9.072354 -0.084006 1.949311 0.998867 32.747003 92.190311 0.614981 0.369829 -1.126476 0.090261 -0.009209 0.038194 0.098441 0.031171 0.005049 -0.087636 -0.028334 -0.127101 -0.103554 0.005071 0.098483 14.112304 24.661055 -0.691115 2.702170 8.443315 0.098729 9.232542 0.000004 77 O 13.023279 4.424108 4.282227 -0.762617 52.871583 0.84694006E+03 0.22878682E+05 11.487139 9.250269 -0.306545 1.905274 0.995183 31.841741 89.603685 0.598467 0.378867 -1.120370 -0.048928 -0.016026 -0.016061 0.053933 0.010223 0.003050 0.000150 -0.011846 0.003014 -0.012799 0.001221 0.011578 13.780158 16.861702 7.010333 3.181459 13.393029 2.074217 11.085742 0.000004 78 O 13.887692 6.862399 2.954676 -0.614905 35.383335 0.56323958E+03 0.13714636E+05 8.611363 7.369079 0.346694 2.140714 0.997134 28.758772 76.375029 0.695746 0.361547 -1.135636 -0.009334 0.024938 -0.037555 0.046038 0.031747 -0.064607 0.053418 0.018675 -0.166586 -0.117105 0.046304 0.070801 9.854707 8.102414 -0.428344 -2.681998 7.050913 1.872761 14.410795 0.000006 79 O 12.709952 7.222381 5.584721 -0.585721 34.299784 0.53834314E+03 0.12954884E+05 8.412229 7.215797 0.288673 2.140153 0.996316 27.937349 73.642334 0.701764 0.362694 -1.135281 -0.042364 0.041870 -0.006344 0.059900 0.042198 0.019361 -0.011545 -0.126618 0.158291 -0.105493 0.046559 0.058934 9.379083 8.208931 -0.135557 -0.550347 7.654273 3.493110 12.274045 0.000007 80 O 13.869652 4.854470 7.102313 -0.685227 45.319224 0.71445816E+03 0.18438202E+05 10.154851 8.351823 0.144128 2.061033 0.996512 30.111038 81.972724 0.648257 0.366115 -1.133565 -0.052544 0.007778 0.087200 0.102104 -0.038809 0.001345 0.007519 0.116067 0.054209 -0.079439 0.018641 0.060798 11.663845 9.444361 -0.220741 3.856797 10.506498 -3.625606 15.040677 0.000004 81 O 4.901353 5.532675 2.766141 -0.676402 34.519285 0.55869502E+03 0.13552787E+05 8.301796 7.222375 0.558881 2.187037 0.998817 29.599322 78.013395 0.721167 0.350120 -1.146790 0.013170 0.022659 -0.077389 0.081706 0.003938 0.062116 -0.016511 0.005022 -0.249078 -0.110234 0.040658 0.069577 9.084494 9.589578 -2.104836 3.045442 6.832869 -1.734980 10.831034 0.000009 82 O 14.975179 5.533348 8.941250 -0.641407 42.938117 0.62641323E+03 0.15674479E+05 9.867989 7.837932 0.183079 2.083119 0.997080 29.339786 79.165448 0.665580 0.367768 -1.130025 -0.035002 -0.053541 0.009511 0.064671 -0.018889 -0.010910 0.057966 0.108704 -0.035043 -0.091439 0.020790 0.070649 11.840984 9.425294 5.340056 2.618905 16.500986 3.659816 9.596673 0.000004 83 O 14.130022 7.666399 7.211984 -0.764602 53.854497 0.83458477E+03 0.22475743E+05 11.471605 9.072353 -0.084005 1.949311 0.998867 32.747001 92.190303 0.614981 0.369829 -1.126476 -0.090261 0.009209 -0.038194 0.098441 0.031171 0.005049 -0.087636 -0.028334 -0.127101 -0.103554 0.005071 0.098483 14.112303 24.661052 -0.691115 2.702169 8.443315 0.098729 9.232542 0.000004 84 O 6.974866 9.116625 9.409507 -0.762617 52.871580 0.84693999E+03 0.22878679E+05 11.487138 9.250268 -0.306545 1.905274 0.995183 31.841740 89.603681 0.598467 0.378867 -1.120370 0.048928 0.016026 0.016061 0.053933 0.010223 0.003050 0.000150 -0.011846 0.003014 -0.012799 0.001221 0.011578 13.780157 16.861702 7.010333 3.181458 13.393029 2.074217 11.085741 0.000004 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 0.000439 The total net atomic charge of the unit cell is 0.000005 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= 104344 The rms potential error without charges in kcal/mol is= 3.14394 The rms potential error with partial charges in kcal/mol is= 1.49179 The RRMSE value at monopole order= 0.47450 The rms potential error with partial charges and cloud penetration in kcal/mol is= 1.50026 The RRMSE value at monopole order with cloud penetration is= 0.47719 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.32459 The RRMSE value at dipole order= 0.10324 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.31299 The RRMSE value at dipole order with cloud penetration= 0.09955 ****************************************************** 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.