116 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 10.806000 0.000000 0.000000 }, { -0.161665 10.832794 0.000000 }, { -2.026212 -0.169963 16.142443 }] Cu 1.707008 8.972971 12.546391 0.790108 Cu 1.694321 8.971782 9.891766 0.785776 Cu 6.911115 1.689860 3.596052 0.790047 Cu 6.923802 1.691049 6.250677 0.785808 H 3.399961 9.475738 15.096413 0.087504 H 5.273687 9.583617 1.249425 0.128233 H 1.562569 8.157580 0.879763 0.126248 H -0.171748 7.989866 14.750964 0.094202 H 5.922966 8.964583 9.217335 0.115984 H 8.222882 8.929277 9.175365 0.118847 H 5.964776 9.011074 13.238418 0.117689 H 8.279834 8.997281 13.210975 0.113242 H 1.756101 2.384387 9.251234 0.118335 H 1.347330 8.717984 3.007337 0.107684 H 1.687212 4.744088 13.233575 0.119647 H 1.721436 2.423397 13.262631 0.116595 H 3.997969 9.085958 5.406104 0.121245 H 4.025093 9.128873 3.284987 0.113689 H 1.764771 4.690859 9.235092 0.123459 H -0.144249 8.915950 7.354497 0.097244 H 0.006376 8.844740 5.063884 0.125046 H 3.734393 9.141123 7.677346 0.090860 H 5.218162 1.187093 1.046030 0.087477 H 3.344436 1.079214 14.893018 0.128172 H 7.055554 2.505251 15.262680 0.126145 H 8.789871 2.672965 1.391479 0.094136 H 2.695157 1.698248 6.925108 0.115928 H 0.395241 1.733554 6.967078 0.118787 H 2.653347 1.651757 2.904025 0.117610 H 0.338289 1.665550 2.931468 0.113162 H 6.862022 8.278444 6.891209 0.118283 H 7.270793 1.944847 13.135106 0.107646 H 6.930911 5.918743 2.908868 0.119542 H 6.896687 8.239434 2.879812 0.116527 H 4.620154 1.576873 10.736339 0.121199 H 4.593030 1.533958 12.857456 0.113638 H 6.853352 5.971972 6.907351 0.123383 H 8.762372 1.746881 8.787946 0.097236 H 8.611747 1.818091 11.078559 0.125004 H 4.883730 1.521708 8.465097 0.090859 C 2.590798 9.199704 15.488674 0.098069 C 4.527999 9.345369 0.728024 -0.206000 C 3.356570 8.976029 1.339823 0.170039 C 2.358030 8.496189 0.511715 -0.201579 C 0.505570 8.347036 15.294965 0.088389 C 6.404953 8.971251 10.024457 -0.103515 C 5.724008 8.996419 11.235140 -0.006830 C 7.771091 8.954191 9.998629 -0.107134 C 1.745417 6.436884 11.210927 0.589725 C 1.746085 4.948373 11.218998 0.000118 C 6.424580 9.001293 12.418381 -0.112267 C 8.496779 8.973096 11.186713 -0.013136 C 7.802558 8.991730 12.400625 -0.106807 C -0.823378 8.949417 11.172185 0.582635 C 1.757039 2.855714 10.064813 -0.109764 C 1.756906 2.168373 11.248054 -0.017869 C 2.139173 8.868894 3.489996 -0.128154 C 1.717101 4.266211 12.424838 -0.107906 C 1.808859 0.664628 11.262582 0.577886 C 4.217236 9.005964 11.254511 0.577677 C 1.730130 2.881593 12.442595 -0.124079 C 3.136192 9.036551 5.777380 -0.186824 C 3.231341 9.001846 2.797485 -0.130096 C 1.756923 4.234814 10.056742 -0.100847 C 0.704524 8.936432 6.952550 0.098166 C 0.791331 8.895648 5.578828 -0.194055 C 2.024673 8.931491 4.952502 0.160490 C 2.969228 9.067737 7.136574 0.101246 C 6.027325 1.463127 0.653769 0.097992 C 4.090124 1.317462 15.414419 -0.206088 C 5.261553 1.686802 14.802620 0.169969 C 6.260093 2.166642 15.630728 -0.201644 C 8.112553 2.315795 0.847478 0.088373 C 2.213170 1.691580 6.117986 -0.103608 C 2.894115 1.666412 4.907303 -0.006851 C 0.847032 1.708640 6.143814 -0.107221 C 6.872706 4.225947 4.931516 0.589695 C 6.872038 5.714458 4.923445 0.000110 C 2.193543 1.661538 3.724062 -0.112334 C 0.121344 1.689735 4.955730 -0.013147 C 0.815565 1.671101 3.741818 -0.106861 C 9.441501 1.713414 4.970258 0.582614 C 6.861084 7.807117 6.077630 -0.109859 C 6.861217 8.494458 4.894389 -0.017885 C 6.478950 1.793937 12.652447 -0.128248 C 6.901022 6.396620 3.717605 -0.107945 C 6.809264 9.998203 4.879861 0.577882 C 4.400887 1.656867 4.887932 0.577660 C 6.887993 7.781238 3.699848 -0.124140 C 5.481931 1.626280 10.365063 -0.186909 C 5.386782 1.660985 13.344958 -0.130128 C 6.861200 6.428017 6.085701 -0.100915 C 7.913599 1.726399 9.189893 0.098120 C 7.826792 1.767183 10.563615 -0.194147 C 6.593450 1.731340 11.189941 0.160472 C 5.648895 1.595094 9.005869 0.101201 N 1.783429 9.000802 7.732230 -0.232415 N 1.606548 8.856999 14.702537 -0.227181 N 6.834694 1.662029 8.410213 -0.232350 N 7.011575 1.805832 1.439906 -0.227124 O -0.255550 8.906018 10.046895 -0.519637 O 1.715033 7.016667 12.321042 -0.535473 O 1.758877 6.998979 10.091287 -0.526343 O 1.862862 0.100312 12.387388 -0.538576 O -0.234173 8.978873 12.284238 -0.536295 O 1.786856 0.086971 10.156341 -0.530708 O 3.655769 8.997381 12.378348 -0.526746 O 3.636843 9.029579 10.143427 -0.524365 O 8.873673 1.756813 6.095548 -0.519734 O 6.903090 3.646164 3.821401 -0.535521 O 6.859246 3.663852 6.051156 -0.526430 O 6.755261 10.562519 3.755055 -0.538655 O 8.852296 1.683958 3.858205 -0.536335 O 6.831267 10.575860 5.986102 -0.530810 O 4.962354 1.665450 3.764095 -0.526814 O 4.981280 1.633252 5.999016 -0.524449 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 Cu 1.707008 8.972971 12.546391 0.790108 70.832152 0.11862692E+04 0.33326646E+05 14.500921 11.693077 1.301220 2.323784 0.994200 42.014551 104.082021 0.504420 0.432221 -1.133990 -0.002707 0.000228 0.082390 0.082435 0.003405 0.005766 0.005383 0.011992 -0.718774 -0.239763 0.112939 0.126824 18.017599 18.941559 0.372956 0.005627 19.476379 -0.238284 15.634859 -0.708514 2 Cu 1.694321 8.971782 9.891766 0.785776 69.258149 0.11888780E+04 0.33400437E+05 14.249281 11.683576 1.346494 2.335479 0.994627 42.055879 104.003562 0.506344 0.430572 -1.135681 0.001952 0.000893 -0.083105 0.083133 -0.000365 0.001900 0.005226 0.019993 -0.729936 -0.243399 0.111731 0.131668 17.435697 18.979911 0.163245 -0.452824 18.926321 -0.436473 14.400858 0.710485 3 Cu 6.911115 1.689860 3.596052 0.790047 70.836868 0.11863312E+04 0.33328967E+05 14.501821 11.693572 1.300967 2.323703 0.994198 42.015513 104.086780 0.504395 0.432235 -1.133976 0.002706 -0.000225 -0.082349 0.082394 0.003396 0.005760 0.005371 0.011992 -0.718617 -0.239710 0.112918 0.126792 18.019207 18.943252 0.372946 0.005571 19.478537 -0.238326 15.635832 -0.708755 4 Cu 6.923802 1.691049 6.250677 0.785808 69.258769 0.11888401E+04 0.33399398E+05 14.249999 11.683862 1.346319 2.335434 0.994625 42.054650 104.003526 0.506303 0.430607 -1.135648 -0.001950 -0.000885 0.083078 0.083106 -0.000367 0.001905 0.005243 0.020002 -0.730257 -0.243506 0.111780 0.131726 17.437137 18.981541 0.163231 -0.452888 18.928367 -0.436512 14.401504 0.710664 5 H 3.399961 9.475738 15.096413 0.087504 1.249806 0.89932380E+01 0.90354000E+02 1.867166 1.713666 -1.149856 2.322658 0.995733 3.622621 10.056044 0.497860 1.224525 -0.721197 0.039623 0.008566 -0.020340 0.045355 0.003839 -0.000290 -0.004130 0.029527 0.010256 -0.017744 0.004130 0.013613 1.947119 2.230146 0.363513 -0.506285 1.630660 -0.159353 1.980552 0.000033 6 H 5.273687 9.583617 1.249425 0.128233 1.066209 0.76830869E+01 0.74832554E+02 1.731488 1.626640 -1.093994 2.366710 0.996276 3.515347 9.873118 0.486937 1.291452 -0.705761 0.028488 0.007854 0.020917 0.036205 0.004630 0.000113 0.003263 0.026016 0.014828 -0.016750 0.005341 0.011409 1.776553 1.901696 0.210119 0.389396 1.486851 0.066635 1.941112 -0.000022 7 H 1.562569 8.157580 0.879763 0.126248 1.102610 0.79488397E+01 0.76244573E+02 1.625577 1.544777 -0.872358 2.467736 0.999049 3.160580 8.149810 0.567207 1.125794 -0.748005 -0.028386 -0.013915 0.013548 0.034394 0.013076 0.000200 0.001134 0.019119 0.012633 -0.018340 0.004200 0.014140 1.638962 1.828910 0.247834 -0.285224 1.372094 -0.082871 1.715883 -0.000012 8 H -0.171748 7.989866 14.750964 0.094202 1.318034 0.93204945E+01 0.93515639E+02 1.874302 1.700563 -0.955747 2.417380 0.998060 3.420507 9.175111 0.524666 1.163531 -0.738020 -0.034408 -0.021850 -0.027825 0.049352 0.016367 0.000100 0.004124 0.019516 0.004137 -0.020324 0.001692 0.018632 1.970198 2.052633 0.285111 0.581754 1.579558 0.269186 2.278404 0.000029 9 H 5.922966 8.964583 9.217335 0.115984 1.027129 0.73441456E+01 0.70915608E+02 1.708948 1.603772 -0.991531 2.407229 0.997706 3.540226 9.985687 0.482981 1.313335 -0.700953 -0.018446 0.000465 -0.034048 0.038727 0.001377 0.004548 -0.000204 0.011742 0.037553 -0.012312 -0.001649 0.013961 1.765220 1.848566 -0.005363 0.396320 1.350267 0.046585 2.096829 0.000131 10 H 8.222882 8.929277 9.175365 0.118847 1.038276 0.74937281E+01 0.72406984E+02 1.695432 1.601446 -0.988816 2.412940 0.998069 3.449251 9.593630 0.493930 1.283388 -0.708110 0.017437 -0.000741 -0.034966 0.039080 -0.000374 -0.003748 -0.000382 0.010816 0.039234 -0.011971 -0.002038 0.014009 1.736628 1.825877 -0.030361 -0.334871 1.334729 0.056172 2.049279 0.000180 11 H 5.964776 9.011074 13.238418 0.117689 1.137746 0.82949269E+01 0.81087839E+02 1.713923 1.618719 -0.973809 2.415756 0.998400 3.320705 8.882279 0.528934 1.184572 -0.732433 -0.017886 -0.000922 0.035509 0.039770 0.000310 -0.001445 -0.000993 0.014822 0.053403 -0.016345 -0.001594 0.017939 1.751913 1.842185 -0.021180 -0.419626 1.360224 0.016105 2.053329 -0.000172 12 H 8.279834 8.997281 13.210975 0.113242 1.129743 0.81729183E+01 0.79508652E+02 1.694344 1.596625 -0.991101 2.402469 0.998375 3.331876 8.857401 0.538281 1.169662 -0.735598 0.018102 0.000356 0.035451 0.039806 -0.000107 0.000616 -0.000453 0.013738 0.047746 -0.014834 -0.001110 0.015945 1.731958 1.891058 -0.043160 0.427393 1.309631 -0.024769 1.995186 -0.000142 13 H 1.756101 2.384387 9.251234 0.118335 0.937183 0.64671803E+01 0.60541976E+02 1.612135 1.507562 -0.974377 2.420709 0.997770 3.447083 9.598532 0.496475 1.317853 -0.699792 -0.000682 -0.018559 -0.033954 0.038701 0.000105 0.000625 0.003359 -0.014014 0.040826 -0.013826 -0.000592 0.014417 1.665451 1.302914 -0.010172 0.019380 1.701595 0.402877 1.991846 0.000127 14 H 1.347330 8.717984 3.007337 0.107684 1.133767 0.87006397E+01 0.86176821E+02 1.718471 1.663625 -0.939899 2.428001 0.998265 3.398974 9.186725 0.518413 1.192865 -0.730296 -0.025969 -0.006297 -0.019190 0.032899 0.003644 0.002383 0.001150 0.018168 0.013849 -0.012124 0.003139 0.008985 1.722155 1.927487 0.108309 0.177582 1.361545 0.101363 1.877433 0.000008 15 H 1.687212 4.744088 13.233575 0.119647 1.148319 0.83830834E+01 0.81856220E+02 1.701307 1.609778 -1.015048 2.399562 0.998187 3.267978 8.628962 0.541126 1.159203 -0.739199 -0.000691 0.019412 0.035780 0.040713 -0.000096 -0.000888 0.002005 -0.014237 0.049597 -0.015409 -0.001372 0.016782 1.728108 1.309002 -0.043517 -0.024167 1.909437 0.389735 1.965886 -0.000172 16 H 1.721436 2.423397 13.262631 0.116595 1.166821 0.85008991E+01 0.83651692E+02 1.743201 1.638110 -1.010497 2.396512 0.997982 3.375549 9.072710 0.525828 1.183730 -0.732220 -0.001962 -0.016763 0.034726 0.038610 0.001264 -0.002633 -0.001446 -0.015503 0.049491 -0.016295 -0.000551 0.016847 1.787333 1.418936 -0.058900 0.065965 1.855657 -0.421461 2.087407 -0.000170 17 H 3.997969 9.085958 5.406104 0.121245 0.946845 0.67857883E+01 0.64971691E+02 1.684502 1.593559 -1.188911 2.320733 0.994568 3.692771 10.762041 0.455843 1.403353 -0.681683 0.029424 0.004908 -0.013014 0.032546 0.006326 -0.000369 0.000950 0.016608 0.017712 -0.013445 0.005956 0.007488 1.730770 2.162690 -0.003281 -0.337732 1.331484 -0.011278 1.698137 -0.000000 18 H 4.025093 9.128873 3.284987 0.113689 0.934139 0.68950875E+01 0.66284358E+02 1.671686 1.605144 -1.195440 2.315275 0.994127 3.732889 10.901895 0.454690 1.401263 -0.681918 0.025661 0.005512 0.021558 0.033965 0.004339 0.001089 0.000951 0.014820 0.018999 -0.011775 0.004507 0.007268 1.709531 1.905214 0.055285 0.248658 1.324178 0.040515 1.899202 0.000006 19 H 1.764771 4.690859 9.235092 0.123459 1.089991 0.79613468E+01 0.76832102E+02 1.650477 1.574884 -0.932192 2.442128 0.998741 3.221046 8.487990 0.543260 1.168267 -0.736891 0.000485 0.018330 -0.035620 0.040062 0.000141 -0.000373 -0.003210 -0.012660 0.046826 -0.014140 -0.002057 0.016197 1.665226 1.285785 -0.007234 0.003391 1.814186 -0.317333 1.895708 0.000193 20 H -0.144249 8.915950 7.354497 0.097244 1.131945 0.79069971E+01 0.77053891E+02 1.767943 1.622568 -0.853493 2.467738 0.999062 3.435743 9.444483 0.503382 1.248607 -0.716493 -0.042592 0.000107 0.019259 0.046744 -0.000573 -0.000128 -0.000409 0.030463 0.003379 -0.015816 0.001135 0.014680 1.852227 2.403586 0.040798 -0.490417 1.364148 -0.027109 1.788945 -0.000012 21 H 0.006376 8.844740 5.063884 0.125046 1.046467 0.76212548E+01 0.73539047E+02 1.674312 1.594443 -0.838334 2.485770 0.999374 3.309874 9.033561 0.507448 1.250901 -0.716651 -0.029795 -0.000286 -0.018511 0.035078 -0.001207 0.001790 0.001436 0.026678 0.021702 -0.017105 0.006442 0.010664 1.698081 2.110617 0.060879 0.319184 1.342503 0.028327 1.641122 0.000009 22 H 3.734393 9.141123 7.677346 0.090860 1.088626 0.76464320E+01 0.74502505E+02 1.769119 1.629795 -0.949157 2.417616 0.998165 3.613231 10.201642 0.482565 1.302682 -0.703139 0.038995 0.005301 0.025273 0.046770 0.003692 0.001203 0.000099 0.025944 -0.006160 -0.012461 -0.002140 0.014601 1.843464 2.133862 0.046224 0.535891 1.365012 0.036518 2.031518 -0.000017 23 H 5.218162 1.187093 1.046030 0.087477 1.249834 0.89935183E+01 0.90358062E+02 1.867243 1.713732 -1.149866 2.322652 0.995732 3.622748 10.056663 0.497831 1.224580 -0.721185 -0.039619 -0.008557 0.020348 0.045353 0.003841 -0.000290 -0.004130 0.029519 0.010251 -0.017739 0.004129 0.013611 1.947208 2.230241 0.363528 -0.506321 1.630724 -0.159362 1.980661 0.000033 24 H 3.344436 1.079214 14.893018 0.128172 1.066393 0.76847077E+01 0.74851797E+02 1.731633 1.626768 -1.093961 2.366678 0.996275 3.515689 9.874095 0.486941 1.291382 -0.705775 -0.028482 -0.007849 -0.020910 0.036195 0.004633 0.000112 0.003262 0.026019 0.014840 -0.016754 0.005345 0.011409 1.776705 1.901859 0.210148 0.389435 1.486964 0.066646 1.941290 -0.000023 25 H 7.055554 2.505251 15.262680 0.126145 1.102910 0.79516500E+01 0.76279140E+02 1.625965 1.545127 -0.872567 2.467620 0.999046 3.161068 8.151779 0.567094 1.125907 -0.747977 0.028384 0.013915 -0.013544 0.034391 0.013077 0.000203 0.001137 0.019126 0.012653 -0.018347 0.004206 0.014140 1.639360 1.829361 0.247920 -0.285324 1.372388 -0.082897 1.716333 -0.000020 26 H 8.789871 2.672965 1.391479 0.094136 1.318128 0.93213369E+01 0.93527756E+02 1.874552 1.700767 -0.955831 2.417363 0.998060 3.420639 9.176142 0.524567 1.163704 -0.737980 0.034411 0.021853 0.027834 0.049359 0.016363 0.000103 0.004127 0.019516 0.004132 -0.020320 0.001690 0.018630 1.970480 2.052916 0.285164 0.581882 1.579747 0.269245 2.278778 0.000032 27 H 2.695157 1.698248 6.925108 0.115928 1.027343 0.73460470E+01 0.70938317E+02 1.709148 1.603949 -0.991697 2.407103 0.997704 3.540693 9.987199 0.482970 1.313283 -0.700963 0.018449 -0.000459 0.034033 0.038715 0.001378 0.004544 -0.000205 0.011744 0.037563 -0.012315 -0.001647 0.013962 1.765435 1.848815 -0.005364 0.396389 1.350406 0.046588 2.097085 0.000132 28 H 0.395241 1.733554 6.967078 0.118787 1.038519 0.74959257E+01 0.72433358E+02 1.695665 1.601653 -0.989137 2.412739 0.998067 3.449777 9.595360 0.493912 1.283344 -0.708118 -0.017441 0.000747 0.034949 0.039066 -0.000375 -0.003743 -0.000382 0.010818 0.039240 -0.011973 -0.002035 0.014009 1.736874 1.826162 -0.030369 -0.334937 1.334888 0.056180 2.049572 0.000182 29 H 2.653347 1.651757 2.904025 0.117610 1.138055 0.82978099E+01 0.81123826E+02 1.714299 1.619053 -0.974152 2.415561 0.998398 3.321280 8.884515 0.528849 1.184649 -0.732414 0.017885 0.000932 -0.035502 0.039763 0.000310 -0.001443 -0.000990 0.014825 0.053401 -0.016346 -0.001591 0.017937 1.752309 1.842637 -0.021188 -0.419769 1.360480 0.016111 2.053811 -0.000167 30 H 0.338289 1.665550 2.931468 0.113162 1.130001 0.81753164E+01 0.79538708E+02 1.694685 1.596926 -0.991444 2.402287 0.998372 3.332385 8.859453 0.538190 1.169758 -0.735574 -0.018105 -0.000347 -0.035447 0.039804 -0.000108 0.000617 -0.000454 0.013743 0.047747 -0.014837 -0.001108 0.015945 1.732319 1.891491 -0.043175 0.427527 1.309852 -0.024777 1.995612 -0.000136 31 H 6.862022 8.278444 6.891209 0.118283 0.937414 0.64691887E+01 0.60565375E+02 1.612369 1.507770 -0.974645 2.420530 0.997768 3.447661 9.600452 0.496455 1.317806 -0.699799 0.000684 0.018559 0.033939 0.038687 0.000105 0.000624 0.003356 -0.014016 0.040842 -0.013829 -0.000592 0.014421 1.665703 1.303083 -0.010175 0.019383 1.701880 0.402961 1.992145 0.000129 32 H 7.270793 1.944847 13.135106 0.107646 1.133882 0.87018472E+01 0.86192442E+02 1.718645 1.663787 -0.940121 2.427892 0.998263 3.399249 9.187897 0.518362 1.192931 -0.730280 0.025964 0.006302 0.019193 0.032897 0.003643 0.002381 0.001150 0.018168 0.013860 -0.012125 0.003143 0.008982 1.722334 1.927672 0.108319 0.177586 1.361664 0.101379 1.877666 -0.000002 33 H 6.930911 5.918743 2.908868 0.119542 1.148712 0.83867730E+01 0.81902471E+02 1.701811 1.610226 -1.015446 2.399349 0.998183 3.268644 8.631678 0.540996 1.159338 -0.739167 0.000695 -0.019417 -0.035775 0.040711 -0.000097 -0.000888 0.002005 -0.014241 0.049593 -0.015411 -0.001370 0.016781 1.728635 1.309326 -0.043538 -0.024179 1.910074 0.389913 1.966505 -0.000168 34 H 6.896687 8.239434 2.879812 0.116527 1.167150 0.85039429E+01 0.83689530E+02 1.743555 1.638423 -1.010792 2.396333 0.997980 3.376145 9.074880 0.525766 1.183758 -0.732212 0.001968 0.016762 -0.034717 0.038602 0.001264 -0.002629 -0.001443 -0.015509 0.049497 -0.016299 -0.000549 0.016847 1.787707 1.419185 -0.058920 0.065985 1.856080 -0.421592 2.087854 -0.000165 35 H 4.620154 1.576873 10.736339 0.121199 0.947005 0.67872186E+01 0.64988606E+02 1.684660 1.593700 -1.188915 2.320690 0.994566 3.693155 10.763316 0.455835 1.403307 -0.681691 -0.029415 -0.004901 0.013013 0.032536 0.006327 -0.000367 0.000950 0.016616 0.017722 -0.013450 0.005960 0.007490 1.730937 2.162908 -0.003279 -0.337776 1.331592 -0.011280 1.698310 -0.000003 36 H 4.593030 1.533958 12.857456 0.113638 0.934272 0.68963194E+01 0.66299101E+02 1.671834 1.605277 -1.195470 2.315230 0.994125 3.733241 10.903129 0.454676 1.401244 -0.681921 -0.025656 -0.005506 -0.021554 0.033958 0.004339 0.001086 0.000950 0.014823 0.019001 -0.011777 0.004511 0.007267 1.709688 1.905384 0.055295 0.248685 1.324277 0.040521 1.899405 0.000004 37 H 6.853352 5.971972 6.907351 0.123383 1.090402 0.79651979E+01 0.76879116E+02 1.650930 1.575294 -0.932693 2.441849 0.998735 3.221799 8.490718 0.543171 1.168309 -0.736879 -0.000483 -0.018336 0.035607 0.040053 0.000141 -0.000373 -0.003206 -0.012663 0.046827 -0.014142 -0.002054 0.016196 1.665693 1.286085 -0.007238 0.003392 1.814745 -0.317457 1.896250 0.000193 38 H 8.762372 1.746881 8.787946 0.097236 1.132006 0.79075426E+01 0.77060787E+02 1.768027 1.622638 -0.853718 2.467629 0.999061 3.435898 9.445107 0.503363 1.248628 -0.716487 0.042581 -0.000098 -0.019273 0.046739 -0.000573 -0.000127 -0.000409 0.030456 0.003378 -0.015812 0.001135 0.014677 1.852321 2.403707 0.040798 -0.490460 1.364206 -0.027111 1.789051 -0.000013 39 H 8.611747 1.818091 11.078559 0.125004 1.046703 0.76234138E+01 0.73564839E+02 1.674520 1.594633 -0.838594 2.485599 0.999372 3.310353 9.035073 0.507437 1.250844 -0.716661 0.029782 0.000292 0.018506 0.035064 -0.001207 0.001784 0.001436 0.026682 0.021717 -0.017109 0.006450 0.010659 1.698295 2.110905 0.060887 0.319228 1.342651 0.028331 1.641328 0.000001 40 H 4.883730 1.521708 8.465097 0.090859 1.088653 0.76466671E+01 0.74505570E+02 1.769165 1.629832 -0.949310 2.417542 0.998164 3.613326 10.202053 0.482553 1.302701 -0.703135 -0.038984 -0.005291 -0.025284 0.046766 0.003691 0.001200 0.000099 0.025936 -0.006165 -0.012456 -0.002141 0.014597 1.843517 2.133916 0.046227 0.535916 1.365043 0.036519 2.031592 -0.000017 41 C 2.590798 9.199704 15.488674 0.098069 27.787403 0.31568605E+03 0.68691717E+04 8.028441 5.957803 0.186812 2.077218 0.999816 25.717163 71.741452 0.667589 0.421646 -1.058098 -0.042085 -0.018589 -0.009650 0.047009 -0.022946 -0.014809 -0.003582 -0.027177 -0.114263 -0.044153 -0.001781 0.045934 9.614474 8.556661 2.018167 -0.229156 5.205145 0.116462 15.081617 0.000473 42 C 4.527999 9.345369 0.728024 -0.206000 36.153683 0.44640852E+03 0.10554006E+05 9.480948 7.030213 0.225445 2.045790 0.999648 29.626647 85.128593 0.624001 0.415179 -1.066075 0.000460 -0.002762 -0.011559 0.011893 -0.008221 0.024562 0.013612 -0.007774 -0.009107 -0.033459 0.010521 0.022938 11.549910 10.010336 2.047732 -1.957460 5.842740 -0.651551 18.796652 -0.000215 43 C 3.356570 8.976029 1.339823 0.170039 34.751554 0.36647102E+03 0.82222019E+04 9.422296 6.446608 -0.053593 2.008099 0.998989 25.124849 69.636809 0.641953 0.425260 -1.062909 -0.003575 0.000744 0.015710 0.016129 -0.000695 0.000320 -0.000212 0.006368 0.050003 -0.011594 -0.005080 0.016674 12.490089 9.222356 1.593260 -2.598690 5.511134 0.510683 22.736778 0.000392 44 C 2.358030 8.496189 0.511715 -0.201579 34.277640 0.42436649E+03 0.98820533E+04 9.067825 6.801663 0.200635 2.033115 0.999725 29.367060 83.067908 0.643398 0.408809 -1.072871 0.004990 -0.001525 0.002884 0.005962 0.014319 -0.021030 -0.004294 0.020029 -0.027149 -0.022358 -0.010094 0.032452 10.816586 8.310463 1.702897 0.180314 5.495800 0.871109 18.643496 -0.000215 45 C 0.505570 8.347036 15.294965 0.088389 28.340162 0.32605807E+03 0.71345877E+04 8.086382 6.021809 0.168822 2.064090 0.999785 25.948341 71.998790 0.671184 0.417052 -1.063654 0.052270 0.017487 -0.014944 0.057108 -0.001033 0.017689 0.006304 -0.008454 -0.087055 -0.036516 0.016508 0.020008 9.571127 8.160798 1.830060 -0.030982 5.135742 0.385385 15.416842 0.000412 46 C 6.404953 8.971251 10.024457 -0.103515 33.374920 0.43261405E+03 0.10201990E+05 9.154212 7.039923 -0.054203 1.959986 0.999441 29.401520 85.851800 0.604582 0.429602 -1.051411 0.017540 0.000681 0.017238 0.024602 0.007405 0.016338 -0.002584 -0.036384 0.031194 -0.031382 0.014324 0.017058 10.841544 17.413382 -0.314113 -0.836374 5.059787 0.217939 10.051463 -0.001212 47 C 5.724008 8.996419 11.235140 -0.006830 36.250010 0.43344663E+03 0.10119355E+05 9.560980 6.933644 -0.043411 1.994961 0.999288 27.078424 76.010342 0.630769 0.415928 -1.071175 0.042800 -0.003747 -0.002510 0.043037 0.003172 -0.002208 0.000575 -0.009103 -0.009985 -0.005902 -0.001311 0.007213 12.061167 21.084363 -0.002245 -0.340626 5.081796 0.072170 10.017343 0.000062 48 C 7.771091 8.954191 9.998629 -0.107134 33.530882 0.42891922E+03 0.10080913E+05 9.142645 6.976874 0.010434 1.978357 0.999607 29.325886 85.147903 0.612356 0.425576 -1.055172 -0.013409 -0.000064 0.016457 0.021228 -0.004203 -0.015978 -0.004047 -0.031287 0.036056 -0.028789 0.009839 0.018950 10.922748 18.062522 -0.491110 1.211682 4.990825 0.152782 9.714896 -0.001205 49 C 1.745417 6.436884 11.210927 0.589725 24.364313 0.24743834E+03 0.51084890E+04 7.836223 5.587101 -0.004316 2.059571 0.999634 22.165601 61.894372 0.627109 0.473083 -1.019542 0.002509 0.058251 0.000090 0.058305 0.001896 0.002943 0.000289 0.208153 -0.107357 -0.086202 -0.035839 0.122042 10.139902 4.330323 -0.231117 -0.073103 18.222400 0.167400 7.866984 -0.000187 50 C 1.746085 4.948373 11.218998 0.000118 38.188541 0.40805596E+03 0.93585061E+04 9.850910 6.670366 0.018403 2.018257 0.999288 26.449641 72.939222 0.653143 0.408894 -1.078670 0.001226 -0.035465 0.000682 0.035493 -0.001658 0.000570 -0.002314 0.014017 -0.009876 -0.006939 -0.001968 0.008907 13.392619 5.012989 -0.422094 -0.008490 25.693150 0.408373 9.471719 0.000051 51 C 6.424580 9.001293 12.418381 -0.112267 32.753239 0.42304218E+03 0.99013133E+04 8.955151 6.910651 -0.017527 1.965580 0.999603 29.368961 84.892145 0.618175 0.423336 -1.057338 0.016488 -0.004466 -0.013559 0.021809 0.004262 -0.015307 -0.003984 -0.019223 0.064684 -0.025713 -0.001755 0.027468 10.450381 17.119531 -0.360367 0.458914 4.878832 0.041035 9.352781 0.001204 52 C 8.496779 8.973096 11.186713 -0.013136 38.890532 0.43417799E+03 0.10118971E+05 9.973788 6.894365 0.006371 2.008215 0.999262 27.009450 75.222441 0.640155 0.410537 -1.076982 -0.042306 -0.002368 -0.002639 0.042454 0.000745 0.001073 0.001729 -0.003305 0.004262 -0.002673 -0.000555 0.003228 13.259844 24.682164 -0.764276 0.659015 5.187551 -0.000633 9.909818 0.000092 53 C 7.802558 8.991730 12.400625 -0.106807 33.323173 0.42376393E+03 0.99041808E+04 9.026889 6.888775 0.072939 1.994424 0.999703 29.172616 83.759677 0.624051 0.419944 -1.061419 -0.015976 -0.000682 -0.016541 0.023006 0.000392 0.017198 0.001877 -0.015858 0.063783 -0.024962 -0.002816 0.027778 10.628741 17.934429 -0.576384 -0.588027 4.783014 -0.021415 9.168779 0.001310 54 C -0.823378 8.949417 11.172185 0.582635 24.728900 0.25267591E+03 0.52466565E+04 7.893012 5.639538 -0.011160 2.052242 0.999611 22.427880 62.910376 0.624932 0.472014 -1.019605 0.058832 -0.004533 -0.001204 0.059019 0.003390 0.000267 -0.003313 -0.203684 -0.100403 -0.085167 -0.033537 0.118704 10.065942 17.471160 -0.514362 0.495078 4.448188 0.030147 8.278478 -0.000341 55 C 1.757039 2.855714 10.064813 -0.109764 34.266427 0.42759464E+03 0.10015411E+05 9.205169 6.924786 0.189697 2.036380 0.999687 28.937224 83.152019 0.621810 0.420544 -1.061126 -0.000328 0.020672 0.017305 0.026961 0.000966 -0.000967 0.018804 0.017943 0.040418 -0.024979 0.002287 0.022692 11.058306 5.160590 -0.469581 0.188809 18.357326 -0.312427 9.657001 -0.001226 56 C 1.756906 2.168373 11.248054 -0.017869 37.295090 0.43781509E+03 0.10233256E+05 9.685861 6.935399 0.048294 2.020422 0.999311 27.104608 75.795168 0.636062 0.411987 -1.075170 -0.006481 0.041121 0.000948 0.041640 0.007695 0.000446 0.002784 -0.004924 0.003637 -0.008855 0.000488 0.008366 12.303919 5.379703 -0.678582 0.155468 21.770802 -0.083762 9.761253 -0.000078 57 C 2.139173 8.868894 3.489996 -0.128154 36.542924 0.41503204E+03 0.96597517E+04 9.668155 6.822708 0.126369 2.017633 0.999587 29.094395 83.644024 0.625689 0.420594 -1.059909 -0.006084 0.003631 0.026656 0.027581 0.003079 0.023071 0.002535 -0.011841 -0.032343 -0.029289 0.009447 0.019842 12.363106 10.247591 0.373903 -5.614172 5.303244 0.391332 21.538482 0.000346 58 C 1.717101 4.266211 12.424838 -0.107906 33.582648 0.41559245E+03 0.96588287E+04 9.050577 6.797618 0.055086 1.988506 0.999650 29.018018 82.880290 0.632080 0.416943 -1.064116 0.003262 -0.012652 -0.016837 0.021312 0.000379 0.001804 0.019122 0.011375 0.058525 -0.023878 -0.004161 0.028039 10.825686 4.735894 -0.631025 0.016562 18.780312 -0.901540 8.960854 0.001193 59 C 1.808859 0.664628 11.262582 0.577886 23.352511 0.25564418E+03 0.53338925E+04 7.623252 5.707667 -0.050620 2.038783 0.999604 22.666677 64.128375 0.614307 0.477873 -1.014544 -0.005074 -0.061424 0.000054 0.061633 0.004814 -0.007903 -0.001594 0.189735 -0.096632 -0.078926 -0.032607 0.111534 9.280190 4.654145 -0.147006 0.291780 15.055129 -0.129214 8.131297 0.000220 60 C 4.217236 9.005964 11.254511 0.577677 23.493358 0.25491050E+03 0.53141675E+04 7.648131 5.694591 -0.042884 2.042629 0.999576 22.619727 63.945495 0.615871 0.477055 -1.015092 -0.059511 -0.007051 0.004809 0.060119 -0.000980 0.001203 0.005682 -0.199748 -0.099885 -0.083262 -0.033479 0.116741 9.315426 15.076622 0.284595 -0.307508 4.436762 -0.036856 8.432894 0.000314 61 C 1.730130 2.881593 12.442595 -0.124079 34.530797 0.43456157E+03 0.10227824E+05 9.252042 6.984044 0.063407 1.986868 0.999716 29.584890 85.437051 0.618273 0.420914 -1.060061 -0.000322 0.017093 -0.020158 0.026432 0.005375 -0.000744 -0.016757 0.006255 0.079832 -0.023908 -0.008599 0.032507 11.002628 5.137521 -0.745977 0.201916 18.342275 0.450354 9.528088 0.001219 62 C 3.136192 9.036551 5.777380 -0.186824 32.603526 0.45979052E+03 0.10994686E+05 8.989385 7.244552 0.043851 1.993849 0.998434 29.889862 87.506495 0.598396 0.428050 -1.053760 0.000534 0.006326 0.000449 0.006364 0.011342 -0.019464 0.000392 -0.008871 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0.183608 17.125521 0.000688 101 O -0.255550 8.906018 10.046895 -0.519637 36.172584 0.53802948E+03 0.12948323E+05 8.757043 7.201244 0.244335 2.125485 0.998264 27.465906 72.454880 0.704139 0.361443 -1.136010 0.008737 -0.003057 0.021175 0.023110 0.001138 -0.059076 -0.001686 -0.060301 -0.034530 -0.077380 0.035254 0.042126 10.196888 14.971411 -0.343128 -4.063045 5.706026 0.120640 9.913227 0.054540 102 O 1.715033 7.016667 12.321042 -0.535473 36.950214 0.54156855E+03 0.13056271E+05 8.878975 7.208355 0.270748 2.123671 0.999036 27.804246 73.437115 0.706139 0.359791 -1.137191 0.001026 0.002454 -0.024356 0.024501 -0.001491 -0.000703 0.054802 0.069385 -0.065274 -0.077600 0.031851 0.045749 10.551874 5.578137 -0.305466 -0.198166 16.183320 4.692701 9.894166 -0.052795 103 O 1.758877 6.998979 10.091287 -0.526343 34.600143 0.51856524E+03 0.12357352E+05 8.454489 7.027745 0.348951 2.151279 0.999393 27.494894 72.019957 0.719655 0.357158 -1.140150 -0.001393 0.002933 0.018934 0.019210 0.001236 0.000793 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27.730606 73.395535 0.700044 0.359935 -1.137790 -0.002815 -0.005589 0.019222 0.020215 0.002849 -0.007453 0.051092 0.078434 -0.057323 -0.076154 0.026403 0.049750 9.945805 6.134162 0.163161 0.193854 13.856963 3.815443 9.846291 0.047837 107 O 3.655769 8.997381 12.378348 -0.526746 36.794743 0.55210233E+03 0.13393067E+05 8.887999 7.330257 0.256215 2.127785 0.997995 27.741779 73.834027 0.691824 0.364964 -1.131567 -0.007203 -0.006271 -0.022178 0.024146 -0.003814 -0.057595 0.003426 -0.060701 -0.030782 -0.075822 0.032271 0.043551 10.285258 13.990482 0.500015 -4.511023 5.980726 -0.022953 10.884567 -0.052470 108 O 3.636843 9.029579 10.143427 -0.524365 38.060130 0.57748653E+03 0.14166159E+05 9.097029 7.516243 0.142247 2.090852 0.997501 27.867851 74.567580 0.680620 0.366852 -1.130188 -0.003961 -0.005538 0.017767 0.019027 -0.007151 0.061235 -0.000306 -0.071059 -0.016839 -0.082126 0.035736 0.046390 10.466366 14.449934 0.411479 4.267269 6.024195 -0.009040 10.924970 0.051098 109 O 8.873673 1.756813 6.095548 -0.519734 36.178558 0.53813100E+03 0.12951415E+05 8.758084 7.201962 0.244397 2.125462 0.998265 27.468030 72.462981 0.704096 0.361447 -1.136004 -0.008804 0.003079 -0.021222 0.023181 0.001145 -0.059091 -0.001680 -0.060291 -0.034564 -0.077394 0.035255 0.042139 10.198359 14.974087 -0.343218 -4.063682 5.706693 0.120658 9.914296 0.054540 110 O 6.903090 3.646164 3.821401 -0.535521 36.953465 0.54161832E+03 0.13057806E+05 8.879627 7.208768 0.270784 2.123680 0.999036 27.804833 73.440244 0.706105 0.359799 -1.137181 -0.001019 -0.002459 0.024391 0.024536 -0.001483 -0.000708 0.054802 0.069393 -0.065294 -0.077603 0.031848 0.045755 10.552920 5.578528 -0.305526 -0.198199 16.185417 4.693204 9.894814 -0.052785 111 O 6.859246 3.663852 6.051156 -0.526430 34.606244 0.51866858E+03 0.12360479E+05 8.455637 7.028540 0.348991 2.151259 0.999393 27.496736 72.027639 0.719597 0.357167 -1.140138 0.001402 -0.002993 -0.018971 0.019257 0.001239 0.000795 -0.052633 0.072126 -0.061188 -0.075852 0.029569 0.046283 9.845417 5.417002 -0.050710 -0.059947 15.086949 -4.101729 9.032301 0.053555 112 O 6.755261 10.562519 3.755055 -0.538655 36.622853 0.56198902E+03 0.13692519E+05 8.835662 7.384388 0.274496 2.124818 0.998560 28.062122 74.831711 0.690905 0.363858 -1.132509 0.008738 0.007635 0.026153 0.028612 -0.005038 0.002659 -0.053806 0.057912 -0.041706 -0.071945 0.030598 0.041347 10.128245 6.212802 0.073641 0.560332 13.898294 -3.938035 10.273640 -0.052060 113 O 8.852296 1.683958 3.858205 -0.536335 39.408473 0.56789886E+03 0.13864746E+05 9.315583 7.419434 0.160656 2.090086 0.998201 28.010549 74.629693 0.690182 0.363498 -1.133443 -0.005422 0.002374 0.021809 0.022598 0.002032 0.063024 -0.004207 -0.072112 -0.044465 -0.085280 0.040616 0.044664 11.185045 16.416719 -0.304097 5.423319 5.947555 -0.224155 11.190861 -0.050961 114 O 6.831267 10.575860 5.986102 -0.530810 36.289085 0.56128913E+03 0.13644704E+05 8.716370 7.339871 0.400922 2.167385 0.999403 27.733130 73.404448 0.700015 0.359933 -1.137790 0.002825 0.005657 -0.019277 0.020287 0.002848 -0.007459 0.051105 0.078431 -0.057388 -0.076170 0.026409 0.049761 9.947128 6.134780 0.163173 0.193853 13.859422 3.816008 9.847181 0.047832 115 O 4.962354 1.665450 3.764095 -0.526814 36.798449 0.55216481E+03 0.13394977E+05 8.888616 7.330674 0.256261 2.127776 0.997996 27.743061 73.838809 0.691803 0.364964 -1.131565 0.007214 0.006312 0.022220 0.024200 -0.003827 -0.057596 0.003421 -0.060703 -0.030782 -0.075824 0.032268 0.043556 10.286164 13.992118 0.500055 -4.511475 5.981138 -0.022957 10.885238 -0.052460 116 O 4.981280 1.633252 5.999016 -0.524449 38.064772 0.57756653E+03 0.14168639E+05 9.097808 7.516774 0.142468 2.090887 0.997502 27.869553 74.573957 0.680593 0.366853 -1.130185 0.004028 0.005570 -0.017808 0.019089 -0.007160 0.061244 -0.000304 -0.071051 -0.016856 -0.082134 0.035735 0.046400 10.467470 14.451893 0.411543 4.267746 6.024716 -0.009047 10.925799 0.051097 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 0.003039 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= 70831 The rms potential error without charges in kcal/mol is= 5.81167 The rms potential error with partial charges in kcal/mol is= 0.72328 The RRMSE value at monopole order= 0.12445 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.73465 The RRMSE value at monopole order with cloud penetration is= 0.12641 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.55662 The RRMSE value at dipole order= 0.09578 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.53598 The RRMSE value at dipole order with cloud penetration= 0.09222 ****************************************************** 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.