178 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 13.414700 0.000000 0.000000 }, { -6.707350 11.617471 0.000000 }, { 0.000000 0.000000 14.462200 }] Gd 0.000000 7.744903 9.650626 2.006782 Gd 6.707350 3.872568 12.042674 2.006782 Gd 6.707350 3.872568 4.811574 2.006781 Gd 0.000000 7.744903 2.419526 2.006782 Cu 6.707350 0.000000 7.231100 0.777368 Cu 3.353675 5.808735 7.231100 0.777376 Cu -3.353675 5.808735 7.231100 0.777366 Cu 6.707350 0.000000 0.000000 0.777360 Cu -3.353675 5.808735 0.000000 0.777375 Cu 3.353675 5.808735 0.000000 0.777372 H 3.014283 11.148125 7.968672 0.140363 H 3.361053 10.017745 6.936071 0.125829 H 1.829094 9.378784 5.374154 0.149088 H 1.933729 10.628824 4.434111 0.145869 H 8.869129 0.268364 6.091479 0.256042 H 1.440068 3.432963 7.968672 0.140366 H 0.287745 3.697841 6.936071 0.125833 H 0.500368 5.344037 5.374154 0.149090 H 1.530617 4.628400 4.434111 0.145871 H 2.505195 3.802398 6.091479 0.256044 H -4.454351 8.653854 7.968672 0.140362 H -3.648798 9.519356 6.936071 0.125833 H -2.329463 8.512121 5.374154 0.149093 H -3.464346 7.977717 4.434111 0.145871 H 8.747726 7.546709 6.091479 0.256046 H 9.721633 0.469346 13.724628 0.140363 H 10.068403 1.599726 0.295029 0.125829 H 8.536444 2.238687 1.856946 0.149088 H 8.641079 0.988647 2.796989 0.145870 H 2.161779 11.349107 1.139621 0.256044 H 8.147418 8.184508 13.724628 0.140366 H 6.995095 7.919630 0.295029 0.125833 H 7.207718 6.273434 1.856946 0.149090 H 8.237967 6.989071 2.796989 0.145871 H -4.202155 7.815073 1.139621 0.256044 H 2.252999 2.963617 13.724628 0.140363 H 3.058552 2.098115 0.295029 0.125833 H 4.377887 3.105350 1.856946 0.149092 H 3.243004 3.639754 2.796989 0.145871 H 2.040376 4.070762 1.139621 0.256045 H 3.693067 0.469346 6.493528 0.140363 H 3.346297 1.599726 7.526129 0.125829 H 4.878256 2.238687 9.088046 0.149088 H 4.773621 0.988647 10.028089 0.145870 H -2.161779 11.349107 8.370721 0.256042 H 5.267282 8.184508 6.493528 0.140367 H 6.419605 7.919630 7.526129 0.125833 H 6.206982 6.273434 9.088046 0.149091 H 5.176733 6.989071 10.028089 0.145871 H 4.202155 7.815073 8.370721 0.256045 H 11.161701 2.963617 6.493528 0.140363 H 10.356148 2.098115 7.526129 0.125832 H 9.036813 3.105350 9.088046 0.149093 H 10.171696 3.639754 10.028089 0.145871 H -2.040376 4.070762 8.370721 0.256046 H -3.014283 11.148125 0.737572 0.140363 H -3.361053 10.017745 14.167171 0.125829 H -1.829094 9.378784 12.605254 0.149089 H -1.933729 10.628824 11.665211 0.145870 H 4.545571 0.268364 13.322579 0.256044 H -1.440068 3.432963 0.737572 0.140366 H -0.287745 3.697841 14.167171 0.125833 H -0.500368 5.344037 12.605254 0.149091 H -1.530617 4.628400 11.665211 0.145871 H 10.909505 3.802398 13.322579 0.256045 H 4.454351 8.653854 0.737572 0.140364 H 3.648798 9.519356 14.167171 0.125833 H 2.329463 8.512121 12.605254 0.149092 H 3.464346 7.977717 11.665211 0.145871 H 4.666974 7.546709 13.322579 0.256045 C 1.847875 9.476371 8.214530 0.648441 C 2.632635 10.473150 7.387292 -0.223768 C 1.476958 10.267521 5.209284 -0.244810 C 0.002012 10.168772 4.912809 0.685784 C 0.575491 5.278979 8.214530 0.648456 C 1.046347 4.100967 7.387292 -0.223761 C 1.446105 5.204627 5.209284 -0.244810 C 2.098059 6.531342 4.912809 0.685800 C -2.423366 8.479592 8.214530 0.648452 C -3.678981 8.660825 7.387292 -0.223767 C -2.923063 7.762794 5.209284 -0.244809 C -2.100071 6.534827 4.912809 0.685808 C 8.555225 2.141100 13.478770 0.648441 C 9.339985 1.144321 14.306008 -0.223767 C 8.184308 1.349950 2.021816 -0.244808 C 6.709362 1.448699 2.318291 0.685784 C 7.282841 6.338492 13.478770 0.648456 C 7.753697 7.516504 14.306008 -0.223762 C 8.153455 6.412844 2.021816 -0.244810 C 8.805409 5.086129 2.318291 0.685799 C 4.283984 3.137879 13.478770 0.648452 C 3.028369 2.956646 14.306008 -0.223767 C 3.784287 3.854677 2.021816 -0.244809 C 4.607279 5.082644 2.318291 0.685808 C 4.859475 2.141100 6.247670 0.648441 C 4.074715 1.144321 7.074908 -0.223768 C 5.230392 1.349950 9.252916 -0.244810 C 6.705338 1.448699 9.549391 0.685784 C 6.131859 6.338492 6.247670 0.648456 C 5.661003 7.516504 7.074908 -0.223761 C 5.261245 6.412844 9.252916 -0.244810 C 4.609291 5.086129 9.549391 0.685800 C 9.130716 3.137879 6.247670 0.648451 C 10.386331 2.956646 7.074908 -0.223767 C 9.630413 3.854677 9.252916 -0.244809 C 8.807421 5.082644 9.549391 0.685808 C -1.847875 9.476371 0.983430 0.648441 C -2.632635 10.473150 0.156192 -0.223767 C -1.476958 10.267521 12.440384 -0.244808 C -0.002012 10.168772 12.143909 0.685784 C -0.575491 5.278979 0.983430 0.648456 C -1.046347 4.100967 0.156192 -0.223761 C -1.446105 5.204627 12.440384 -0.244810 C -2.098059 6.531342 12.143909 0.685799 C 2.423366 8.479592 0.983430 0.648452 C 3.678981 8.660825 0.156192 -0.223767 C 2.923063 7.762794 12.440384 -0.244809 C 2.100071 6.534827 12.143909 0.685808 N 1.755984 11.124890 6.379276 -0.280743 N 2.049095 4.534299 6.379276 -0.280743 N -3.805080 7.575753 6.379276 -0.280743 N 8.463334 0.492581 0.851824 -0.280745 N 8.756445 7.083172 0.851824 -0.280742 N 2.902270 4.041718 0.851824 -0.280742 N 4.951366 0.492581 8.082924 -0.280743 N 4.658255 7.083172 8.082924 -0.280743 N 10.512430 4.041718 8.082924 -0.280743 N -1.755984 11.124890 13.610376 -0.280745 N -2.049095 4.534299 13.610376 -0.280742 N 3.805080 7.575753 13.610376 -0.280742 O 0.592259 9.434548 8.061230 -0.666042 O 2.426719 8.759573 9.060568 -0.613127 O -0.818297 10.767072 5.669182 -0.529306 O -0.356831 9.489150 3.929380 -0.651207 O 1.167079 6.387286 8.061230 -0.666099 O -0.334697 5.136084 9.060568 -0.613143 O 3.026356 6.942601 5.669182 -0.529297 O 1.688911 7.181921 3.929380 -0.651240 O -1.759338 7.413108 8.061230 -0.666092 O -2.092022 9.339285 9.060568 -0.613115 O -2.208060 5.525269 5.669182 -0.529298 O -1.332080 6.563871 3.929380 -0.651260 O 7.299609 2.182923 13.632070 -0.666042 O 9.134069 2.857898 12.632732 -0.613126 O 5.889053 0.850399 1.561918 -0.529304 O 6.350519 2.128321 3.301720 -0.651205 O 7.874429 5.230185 13.632070 -0.666098 O 6.372653 6.481387 12.632732 -0.613144 O 9.733706 4.674870 1.561918 -0.529296 O 8.396261 4.435550 3.301720 -0.651241 O 4.948012 4.204363 13.632070 -0.666092 O 4.615328 2.278186 12.632732 -0.613116 O 4.499290 6.092202 1.561918 -0.529299 O 5.375270 5.053600 3.301720 -0.651261 O 6.115091 2.182923 6.400970 -0.666042 O 4.280631 2.857898 5.401632 -0.613127 O 7.525647 0.850399 8.793018 -0.529306 O 7.064181 2.128321 10.532820 -0.651207 O 5.540271 5.230185 6.400970 -0.666099 O 7.042047 6.481387 5.401632 -0.613143 O 3.680994 4.674870 8.793018 -0.529297 O 5.018439 4.435550 10.532820 -0.651240 O 8.466688 4.204363 6.400970 -0.666092 O 8.799372 2.278186 5.401632 -0.613115 O 8.915410 6.092202 8.793018 -0.529298 O 8.039430 5.053600 10.532820 -0.651260 O -0.592259 9.434548 0.830130 -0.666042 O -2.426719 8.759573 1.829468 -0.613126 O 0.818297 10.767072 12.900282 -0.529304 O 0.356831 9.489150 11.160480 -0.651205 O -1.167079 6.387286 0.830130 -0.666098 O 0.334697 5.136084 1.829468 -0.613144 O -3.026356 6.942601 12.900282 -0.529296 O -1.688911 7.181921 11.160480 -0.651241 O 1.759338 7.413108 0.830130 -0.666092 O 2.092022 9.339285 1.829468 -0.613116 O 2.208060 5.525269 12.900282 -0.529299 O 1.332080 6.563871 11.160480 -0.651261 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 Gd 0.000000 7.744903 9.650626 2.006782 165.171401 0.41248009E+04 0.15196844E+06 21.317508 18.723968 1.502602 2.187877 0.998411 80.973537 201.289750 0.521593 0.318731 -1.274215 0.000002 -0.000128 0.001431 0.001437 -0.000026 0.000009 0.000017 -0.000039 -0.058889 -0.019630 0.009783 0.009847 24.123882 20.663364 -0.000413 0.000123 20.662783 0.000175 31.045500 0.003481 2 Gd 6.707350 3.872568 12.042674 2.006782 165.171399 0.41248006E+04 0.15196843E+06 21.317508 18.723968 1.502602 2.187877 0.998411 80.973540 201.289760 0.521593 0.318731 -1.274215 0.000000 0.000128 -0.001432 0.001437 0.000027 -0.000011 0.000017 -0.000044 -0.058889 -0.019630 0.009780 0.009850 24.123883 20.663369 0.000410 -0.000114 20.662779 0.000180 31.045502 0.003481 3 Gd 6.707350 3.872568 4.811574 2.006781 165.171375 0.41248001E+04 0.15196842E+06 21.317512 18.723972 1.502599 2.187876 0.998411 80.973561 201.289858 0.521592 0.318731 -1.274214 -0.000002 0.000128 -0.001431 0.001437 -0.000026 0.000009 0.000017 -0.000039 -0.058889 -0.019630 0.009783 0.009847 24.123887 20.663369 -0.000413 0.000123 20.662786 0.000176 31.045508 0.003481 4 Gd 0.000000 7.744903 2.419526 2.006782 165.171398 0.41248006E+04 0.15196843E+06 21.317510 18.723970 1.502601 2.187877 0.998411 80.973548 201.289796 0.521593 0.318731 -1.274215 -0.000000 -0.000128 0.001432 0.001437 0.000027 -0.000011 0.000017 -0.000044 -0.058890 -0.019630 0.009780 0.009850 24.123885 20.663370 0.000410 -0.000114 20.662781 0.000180 31.045505 0.003481 5 Cu 6.707350 0.000000 7.231100 0.777368 56.636574 0.11172030E+04 0.30883473E+05 12.489977 11.338555 1.419614 2.384905 0.995158 41.014033 100.406803 0.513449 0.431534 -1.135752 -0.000000 0.000000 -0.000000 0.000000 0.014574 0.078610 0.030200 -0.020292 0.070990 -0.081585 -0.012449 0.094034 13.987785 10.811553 -3.884987 -1.139159 16.630415 4.254113 14.521389 0.745770 6 Cu 3.353675 5.808735 7.231100 0.777376 56.635998 0.11171864E+04 0.30882871E+05 12.489851 11.338435 1.419653 2.384922 0.995158 41.013806 100.405722 0.513455 0.431531 -1.135755 0.000000 -0.000000 -0.000000 0.000000 -0.016083 -0.013157 -0.083178 -0.015081 0.070966 -0.081596 -0.012433 0.094028 13.987663 18.540113 -0.577205 4.253540 8.901663 -1.140467 14.521214 0.745758 7 Cu -3.353675 5.808735 7.231100 0.777366 56.636540 0.11172012E+04 0.30883388E+05 12.489933 11.338513 1.419664 2.384921 0.995158 41.014057 100.406574 0.513453 0.431531 -1.135755 -0.000000 -0.000000 -0.000000 0.000000 0.001502 -0.065463 0.052980 0.035390 0.070977 -0.081592 -0.012446 0.094037 13.987762 11.811230 4.462172 -3.114529 15.630678 -3.113529 14.521379 0.745779 8 Cu 6.707350 0.000000 0.000000 0.777360 56.637029 0.11172138E+04 0.30883825E+05 12.489991 11.338564 1.419674 2.384921 0.995158 41.014350 100.407476 0.513452 0.431530 -1.135755 0.000000 0.000000 -0.000000 0.000000 -0.014576 -0.078611 0.030209 -0.020279 0.070996 -0.081584 -0.012459 0.094043 13.987803 10.811581 3.885017 1.139164 16.630440 4.254112 14.521388 0.745752 9 Cu -3.353675 5.808735 0.000000 0.777375 56.636055 0.11171883E+04 0.30882946E+05 12.489878 11.338461 1.419631 2.384915 0.995158 41.013799 100.405833 0.513453 0.431532 -1.135754 -0.000000 0.000000 -0.000000 0.000000 0.016082 0.013158 -0.083177 -0.015079 0.070968 -0.081596 -0.012431 0.094027 13.987691 18.540136 0.577203 -4.253552 8.901686 -1.140465 14.521251 0.745756 10 Cu 3.353675 5.808735 0.000000 0.777372 56.636212 0.11171933E+04 0.30883123E+05 12.489916 11.338498 1.419625 2.384911 0.995158 41.013836 100.406060 0.513451 0.431533 -1.135753 0.000000 0.000000 -0.000000 0.000000 -0.001507 0.065456 0.052983 0.035395 0.070969 -0.081593 -0.012437 0.094030 13.987743 11.811231 -4.462171 3.114531 15.630633 -3.113519 14.521367 0.745758 11 H 3.014283 11.148125 7.968672 0.140363 1.137518 0.87008627E+01 0.86180292E+02 1.734882 1.672209 -0.971387 2.428840 0.997823 3.294921 8.905796 0.513110 1.205174 -0.728418 0.007997 0.022289 0.022027 0.032340 0.001400 0.011040 0.002050 -0.006277 0.020726 -0.012786 -0.000754 0.013539 1.751150 1.518624 0.202719 0.163211 2.053751 0.342241 1.681073 -0.000050 12 H 3.361053 10.017745 6.936071 0.125829 1.037404 0.77779018E+01 0.75157309E+02 1.647324 1.592672 -0.707579 2.540811 0.999672 3.293306 8.887689 0.518294 1.222986 -0.723352 0.017923 -0.013711 -0.018453 0.029150 -0.007956 -0.003317 -0.002934 0.002252 0.020162 -0.012405 0.004575 0.007830 1.666808 1.823956 -0.399116 -0.202160 1.689963 0.159560 1.486506 0.001854 13 H 1.829094 9.378784 5.374154 0.149088 0.950969 0.72456039E+01 0.70605338E+02 1.705326 1.655182 -1.318128 2.269602 0.993371 3.704501 10.934319 0.443297 1.417908 -0.679113 0.010442 -0.027055 0.009524 0.030524 0.003149 0.001606 -0.002771 -0.011812 0.000400 -0.007450 0.000058 0.007392 1.733181 1.440603 -0.299007 0.095875 2.257651 -0.093113 1.501290 0.000153 14 H 1.933729 10.628824 4.434111 0.145869 0.983089 0.73175274E+01 0.70123364E+02 1.640391 1.585448 -0.714623 2.556295 0.999667 3.237538 8.900452 0.496177 1.288164 -0.709085 0.015357 0.011835 -0.023932 0.030800 0.005867 -0.001063 -0.001092 0.000869 0.014175 -0.008246 0.002487 0.005760 1.666435 1.381201 0.113321 -0.239182 1.551183 -0.275333 2.066921 0.000603 15 H 8.869129 0.268364 6.091479 0.256042 0.692462 0.46457553E+01 0.40591460E+02 1.394906 1.337575 -0.999030 2.470428 0.999078 3.007591 8.461166 0.485418 1.444147 -0.674654 0.019379 0.022683 -0.011980 0.032149 0.004462 0.008766 0.001319 0.003259 0.021313 -0.009711 -0.003407 0.013118 1.439595 1.172032 0.190492 -0.007268 1.892471 -0.147166 1.254282 0.000792 16 H 1.440068 3.432963 7.968672 0.140366 1.137467 0.87003477E+01 0.86173789E+02 1.734821 1.672152 -0.971349 2.428860 0.997823 3.294830 8.905435 0.513123 1.205165 -0.728421 0.015304 -0.018070 0.022026 0.032341 -0.003418 -0.003745 -0.010586 0.000712 0.020725 -0.012786 -0.000753 0.013539 1.751087 1.744346 -0.333058 0.214773 1.827900 -0.312450 1.681015 -0.000051 17 H 0.287745 3.697841 6.936071 0.125833 1.037376 0.77776263E+01 0.75153944E+02 1.647293 1.592643 -0.707561 2.540823 0.999672 3.293243 8.887463 0.518299 1.222984 -0.723353 -0.020835 -0.008667 -0.018453 0.029150 0.004953 -0.000884 0.004340 0.012654 0.020163 -0.012405 0.004574 0.007830 1.666776 2.069061 0.257573 0.239256 1.444789 0.095295 1.486479 0.001854 18 H 0.500368 5.344037 5.374154 0.149090 0.950955 0.72454759E+01 0.70603776E+02 1.705311 1.655168 -1.318117 2.269608 0.993372 3.704466 10.934190 0.443299 1.417909 -0.679113 -0.028651 0.004485 0.009525 0.030524 -0.006690 -0.003203 -0.000004 0.000450 0.000401 -0.007450 0.000058 0.007392 1.733165 2.312312 -0.204285 -0.128573 1.385906 -0.036473 1.501278 0.000152 19 H 1.530617 4.628400 4.434111 0.145871 0.983071 0.73173541E+01 0.70121216E+02 1.640365 1.585425 -0.714607 2.556304 0.999668 3.237493 8.900267 0.496183 1.288157 -0.709087 0.002570 -0.019218 -0.023932 0.030800 -0.002557 -0.000413 0.001467 -0.010599 0.014175 -0.008247 0.002487 0.005760 1.666408 1.410528 -0.130262 -0.118851 1.521812 0.344795 2.066883 0.000603 20 H 2.505195 3.802398 6.091479 0.256044 0.692456 0.46456918E+01 0.40590714E+02 1.394890 1.337561 -0.999034 2.470425 0.999078 3.007556 8.461012 0.485425 1.444136 -0.674656 0.009954 -0.028124 -0.011980 0.032149 -0.000819 -0.003240 -0.008251 -0.009358 0.021313 -0.009711 -0.003407 0.013118 1.439578 1.547371 -0.407199 -0.123814 1.517096 0.079876 1.254269 0.000792 21 H -4.454351 8.653854 7.968672 0.140362 1.137524 0.87009197E+01 0.86180983E+02 1.734887 1.672213 -0.971399 2.428834 0.997823 3.294927 8.905814 0.513110 1.205173 -0.728418 -0.023301 -0.004218 0.022026 0.032340 0.002018 -0.007295 0.008536 0.005565 0.020726 -0.012786 -0.000753 0.013540 1.751155 2.095536 0.130358 -0.377997 1.476850 -0.029777 1.681078 -0.000051 22 H -3.648798 9.519356 6.936071 0.125833 1.037409 0.77779593E+01 0.75158171E+02 1.647345 1.592691 -0.707596 2.540806 0.999672 3.293318 8.887804 0.518283 1.223006 -0.723348 0.002913 0.022378 -0.018453 0.029151 0.003004 0.004200 -0.001405 -0.014907 0.020162 -0.012405 0.004576 0.007830 1.666831 1.377833 0.141539 -0.037103 2.136136 -0.254862 1.486524 0.001854 23 H -2.329463 8.512121 5.374154 0.149093 0.950963 0.72455456E+01 0.70604654E+02 1.705320 1.655177 -1.318141 2.269598 0.993371 3.704491 10.934294 0.443297 1.417910 -0.679112 0.018209 0.022570 0.009525 0.030524 0.003539 0.001598 0.002777 0.011360 0.000401 -0.007450 0.000058 0.007392 1.733175 1.794433 0.503292 0.032702 1.903806 0.129588 1.501286 0.000153 24 H -3.464346 7.977717 4.434111 0.145871 0.983083 0.73174629E+01 0.70122552E+02 1.640380 1.585438 -0.714613 2.556301 0.999667 3.237523 8.900382 0.496180 1.288159 -0.709086 -0.017927 0.007383 -0.023932 0.030800 -0.003311 0.001477 -0.000375 0.009729 0.014175 -0.008247 0.002487 0.005760 1.666424 1.606816 0.016944 0.358033 1.325549 -0.069469 2.066905 0.000603 25 H 8.747726 7.546709 6.091479 0.256046 0.692440 0.46455695E+01 0.40589444E+02 1.394880 1.337552 -0.999003 2.470443 0.999078 3.007531 8.460965 0.485421 1.444155 -0.674653 -0.029335 0.005441 -0.011981 0.032151 -0.003642 -0.005524 0.006932 0.006101 0.021311 -0.009712 -0.003405 0.013117 1.439568 1.877292 0.216707 0.131080 1.187151 0.067288 1.254261 0.000792 26 H 9.721633 0.469346 13.724628 0.140363 1.137528 0.87009627E+01 0.86181605E+02 1.734899 1.672224 -0.971398 2.428836 0.997823 3.294935 8.905876 0.513105 1.205182 -0.728416 0.007996 -0.022289 -0.022027 0.032341 -0.001401 -0.011039 0.002050 -0.006278 0.020726 -0.012786 -0.000753 0.013539 1.751167 1.518637 -0.202721 -0.163213 2.053774 0.342247 1.681090 -0.000051 27 H 10.068403 1.599726 0.295029 0.125829 1.037423 0.77781036E+01 0.75159919E+02 1.647361 1.592705 -0.707598 2.540802 0.999672 3.293348 8.887908 0.518281 1.223006 -0.723348 0.017923 0.013711 0.018453 0.029150 0.007957 0.003316 -0.002935 0.002250 0.020163 -0.012405 0.004575 0.007830 1.666847 1.824000 0.399131 0.202168 1.690003 0.159565 1.486537 0.001854 28 H 8.536444 2.238687 1.856946 0.149088 0.950971 0.72456277E+01 0.70605630E+02 1.705329 1.655184 -1.318136 2.269598 0.993371 3.704510 10.934352 0.443297 1.417908 -0.679113 0.010442 0.027055 -0.009524 0.030524 -0.003149 -0.001606 -0.002771 -0.011813 0.000400 -0.007450 0.000058 0.007392 1.733184 1.440605 0.299008 -0.095875 2.257655 -0.093113 1.501292 0.000152 29 H 8.641079 0.988647 2.796989 0.145870 0.983090 0.73175374E+01 0.70123479E+02 1.640391 1.585449 -0.714624 2.556295 0.999667 3.237542 8.900462 0.496177 1.288162 -0.709085 0.015357 -0.011835 0.023932 0.030800 -0.005867 0.001063 -0.001092 0.000869 0.014175 -0.008246 0.002487 0.005760 1.666435 1.381201 -0.113321 0.239182 1.551183 -0.275333 2.066921 0.000603 30 H 2.161779 11.349107 1.139621 0.256044 0.692455 0.46456967E+01 0.40590858E+02 1.394902 1.337572 -0.999026 2.470430 0.999078 3.007576 8.461140 0.485416 1.444159 -0.674652 0.019379 -0.022683 0.011980 0.032149 -0.004462 -0.008766 0.001319 0.003260 0.021313 -0.009711 -0.003407 0.013118 1.439591 1.172029 -0.190490 0.007267 1.892464 -0.147165 1.254279 0.000793 31 H 8.147418 8.184508 13.724628 0.140366 1.137487 0.87005455E+01 0.86176290E+02 1.734845 1.672174 -0.971360 2.428855 0.997823 3.294865 8.905575 0.513118 1.205168 -0.728420 0.015304 0.018070 -0.022027 0.032340 0.003418 0.003745 -0.010586 0.000713 0.020726 -0.012786 -0.000753 0.013540 1.751111 1.744370 0.333066 -0.214777 1.827926 -0.312456 1.681037 -0.000051 32 H 6.995095 7.919630 0.295029 0.125833 1.037382 0.77776913E+01 0.75154745E+02 1.647301 1.592650 -0.707560 2.540824 0.999672 3.293258 8.887520 0.518297 1.222985 -0.723352 -0.020836 0.008667 0.018453 0.029150 -0.004953 0.000883 0.004340 0.012655 0.020163 -0.012405 0.004575 0.007830 1.666785 2.069072 -0.257574 -0.239258 1.444795 0.095295 1.486486 0.001854 33 H 7.207718 6.273434 1.856946 0.149090 0.950957 0.72454878E+01 0.70603916E+02 1.705312 1.655169 -1.318113 2.269610 0.993372 3.704469 10.934198 0.443299 1.417908 -0.679113 -0.028651 -0.004485 -0.009525 0.030524 0.006689 0.003203 -0.000004 0.000450 0.000401 -0.007449 0.000058 0.007392 1.733166 2.312313 0.204286 0.128574 1.385907 -0.036473 1.501279 0.000153 34 H 8.237967 6.989071 2.796989 0.145871 0.983078 0.73174197E+01 0.70122036E+02 1.640375 1.585434 -0.714607 2.556304 0.999667 3.237512 8.900346 0.496181 1.288160 -0.709086 0.002570 0.019217 0.023932 0.030800 0.002557 0.000413 0.001466 -0.010598 0.014177 -0.008247 0.002487 0.005760 1.666418 1.410536 0.130263 0.118852 1.521821 0.344798 2.066898 0.000603 35 H -4.202155 7.815073 1.139621 0.256044 0.692462 0.46457475E+01 0.40591354E+02 1.394902 1.337571 -0.999036 2.470425 0.999078 3.007583 8.461125 0.485421 1.444141 -0.674655 0.009954 0.028124 0.011980 0.032149 0.000820 0.003240 -0.008251 -0.009358 0.021313 -0.009711 -0.003407 0.013118 1.439591 1.547385 0.407205 0.123815 1.517109 0.079877 1.254279 0.000792 36 H 2.252999 2.963617 13.724628 0.140363 1.137494 0.87006163E+01 0.86177131E+02 1.734849 1.672178 -0.971375 2.428846 0.997823 3.294876 8.905600 0.513118 1.205165 -0.728421 -0.023301 0.004218 -0.022026 0.032340 -0.002017 0.007296 0.008535 0.005564 0.020724 -0.012786 -0.000754 0.013540 1.751115 2.095485 -0.130353 0.377984 1.476820 -0.029775 1.681041 -0.000050 37 H 3.058552 2.098115 0.295029 0.125833 1.037383 0.77777006E+01 0.75154903E+02 1.647306 1.592654 -0.707579 2.540815 0.999672 3.293263 8.887555 0.518295 1.222991 -0.723351 0.002913 -0.022378 0.018453 0.029151 -0.003003 -0.004200 -0.001405 -0.014906 0.020161 -0.012404 0.004575 0.007830 1.666790 1.377803 -0.141533 0.037101 2.136077 -0.254852 1.486490 0.001854 38 H 4.377887 3.105350 1.856946 0.149092 0.950959 0.72455058E+01 0.70604169E+02 1.705316 1.655173 -1.318136 2.269600 0.993371 3.704478 10.934248 0.443297 1.417912 -0.679112 0.018209 -0.022570 -0.009525 0.030524 -0.003539 -0.001598 0.002777 0.011360 0.000400 -0.007449 0.000058 0.007392 1.733171 1.794429 -0.503290 -0.032702 1.903802 0.129587 1.501283 0.000152 39 H 3.243004 3.639754 2.796989 0.145871 0.983075 0.73173831E+01 0.70121560E+02 1.640368 1.585428 -0.714612 2.556301 0.999668 3.237499 8.900287 0.496183 1.288156 -0.709087 -0.017927 -0.007383 0.023932 0.030800 0.003312 -0.001477 -0.000375 0.009729 0.014173 -0.008247 0.002488 0.005760 1.666412 1.606806 -0.016944 -0.358029 1.325541 -0.069468 2.066888 0.000603 40 H 2.040376 4.070762 1.139621 0.256045 0.692440 0.46455580E+01 0.40589256E+02 1.394871 1.337543 -0.999005 2.470442 0.999078 3.007515 8.460868 0.485427 1.444140 -0.674656 -0.029335 -0.005441 0.011981 0.032151 0.003642 0.005524 0.006931 0.006101 0.021311 -0.009711 -0.003405 0.013117 1.439558 1.877278 -0.216704 -0.131079 1.187143 0.067287 1.254253 0.000792 41 H 3.693067 0.469346 6.493528 0.140363 1.137517 0.87008524E+01 0.86180162E+02 1.734881 1.672207 -0.971386 2.428840 0.997823 3.294919 8.905788 0.513110 1.205174 -0.728418 -0.007997 -0.022289 -0.022027 0.032340 0.001400 0.011040 0.002050 -0.006277 0.020726 -0.012786 -0.000754 0.013540 1.751148 1.518623 0.202719 0.163211 2.053750 0.342241 1.681072 -0.000050 42 H 3.346297 1.599726 7.526129 0.125829 1.037404 0.77779070E+01 0.75157377E+02 1.647325 1.592673 -0.707579 2.540811 0.999672 3.293307 8.887695 0.518293 1.222986 -0.723352 -0.017923 0.013711 0.018453 0.029150 -0.007956 -0.003317 -0.002934 0.002252 0.020162 -0.012405 0.004575 0.007830 1.666810 1.823957 -0.399116 -0.202161 1.689964 0.159560 1.486507 0.001854 43 H 4.878256 2.238687 9.088046 0.149088 0.950969 0.72456043E+01 0.70605339E+02 1.705326 1.655181 -1.318128 2.269602 0.993371 3.704501 10.934317 0.443298 1.417907 -0.679113 -0.010442 0.027055 -0.009524 0.030524 0.003149 0.001606 -0.002771 -0.011812 0.000400 -0.007450 0.000058 0.007392 1.733181 1.440602 -0.299007 0.095875 2.257651 -0.093113 1.501290 0.000153 44 H 4.773621 0.988647 10.028089 0.145870 0.983089 0.73175286E+01 0.70123382E+02 1.640391 1.585449 -0.714623 2.556295 0.999667 3.237538 8.900454 0.496177 1.288164 -0.709085 -0.015357 -0.011835 0.023932 0.030800 0.005867 -0.001063 -0.001092 0.000869 0.014175 -0.008246 0.002487 0.005760 1.666435 1.381201 0.113321 -0.239182 1.551183 -0.275333 2.066921 0.000603 45 H -2.161779 11.349107 8.370721 0.256042 0.692462 0.46457540E+01 0.40591449E+02 1.394906 1.337576 -0.999030 2.470428 0.999078 3.007591 8.461168 0.485418 1.444148 -0.674654 -0.019379 -0.022683 0.011980 0.032149 0.004462 0.008766 0.001319 0.003259 0.021313 -0.009711 -0.003407 0.013118 1.439595 1.172032 0.190492 -0.007268 1.892472 -0.147166 1.254282 0.000792 46 H 5.267282 8.184508 6.493528 0.140367 1.137466 0.87003375E+01 0.86173663E+02 1.734820 1.672151 -0.971349 2.428861 0.997823 3.294828 8.905428 0.513123 1.205164 -0.728421 -0.015304 0.018070 -0.022026 0.032341 -0.003418 -0.003745 -0.010586 0.000712 0.020725 -0.012786 -0.000753 0.013539 1.751086 1.744344 -0.333058 0.214773 1.827899 -0.312449 1.681014 -0.000051 47 H 6.419605 7.919630 7.526129 0.125833 1.037376 0.77776302E+01 0.75153995E+02 1.647294 1.592643 -0.707562 2.540823 0.999672 3.293244 8.887468 0.518299 1.222985 -0.723353 0.020835 0.008667 0.018453 0.029150 0.004953 -0.000884 0.004340 0.012654 0.020163 -0.012405 0.004574 0.007830 1.666777 2.069062 0.257573 0.239256 1.444790 0.095295 1.486480 0.001854 48 H 6.206982 6.273434 9.088046 0.149091 0.950956 0.72454767E+01 0.70603783E+02 1.705310 1.655168 -1.318117 2.269608 0.993372 3.704466 10.934189 0.443299 1.417909 -0.679113 0.028651 -0.004485 -0.009525 0.030524 -0.006690 -0.003203 -0.000004 0.000450 0.000401 -0.007450 0.000058 0.007392 1.733165 2.312311 -0.204285 -0.128573 1.385906 -0.036473 1.501278 0.000152 49 H 5.176733 6.989071 10.028089 0.145871 0.983071 0.73173539E+01 0.70121215E+02 1.640365 1.585425 -0.714607 2.556304 0.999668 3.237493 8.900268 0.496183 1.288157 -0.709087 -0.002570 0.019218 0.023932 0.030800 -0.002557 -0.000413 0.001467 -0.010599 0.014175 -0.008247 0.002487 0.005760 1.666408 1.410528 -0.130262 -0.118851 1.521813 0.344795 2.066884 0.000603 50 H 4.202155 7.815073 8.370721 0.256045 0.692456 0.46456926E+01 0.40590723E+02 1.394890 1.337561 -0.999034 2.470426 0.999078 3.007556 8.461012 0.485425 1.444135 -0.674656 -0.009954 0.028124 0.011980 0.032149 -0.000819 -0.003240 -0.008251 -0.009358 0.021313 -0.009711 -0.003407 0.013118 1.439578 1.547371 -0.407198 -0.123814 1.517095 0.079876 1.254269 0.000792 51 H 11.161701 2.963617 6.493528 0.140363 1.137524 0.87009137E+01 0.86180908E+02 1.734886 1.672212 -0.971399 2.428834 0.997823 3.294926 8.905810 0.513110 1.205173 -0.728419 0.023301 0.004218 -0.022026 0.032340 0.002018 -0.007295 0.008536 0.005565 0.020726 -0.012786 -0.000753 0.013540 1.751154 2.095535 0.130358 -0.377997 1.476849 -0.029777 1.681077 -0.000051 52 H 10.356148 2.098115 7.526129 0.125832 1.037409 0.77779641E+01 0.75158239E+02 1.647347 1.592692 -0.707597 2.540806 0.999672 3.293319 8.887812 0.518282 1.223008 -0.723347 -0.002913 -0.022378 0.018453 0.029151 0.003004 0.004200 -0.001405 -0.014907 0.020162 -0.012405 0.004576 0.007830 1.666833 1.377834 0.141540 -0.037103 2.136139 -0.254862 1.486526 0.001854 53 H 9.036813 3.105350 9.088046 0.149093 0.950962 0.72455402E+01 0.70604592E+02 1.705320 1.655176 -1.318140 2.269598 0.993371 3.704490 10.934292 0.443297 1.417911 -0.679112 -0.018209 -0.022570 -0.009525 0.030524 0.003539 0.001598 0.002777 0.011360 0.000401 -0.007450 0.000058 0.007392 1.733175 1.794433 0.503292 0.032702 1.903806 0.129588 1.501286 0.000153 54 H 10.171696 3.639754 10.028089 0.145871 0.983083 0.73174627E+01 0.70122551E+02 1.640380 1.585438 -0.714613 2.556301 0.999667 3.237523 8.900383 0.496180 1.288159 -0.709086 0.017927 -0.007383 0.023932 0.030800 -0.003311 0.001477 -0.000374 0.009729 0.014175 -0.008247 0.002487 0.005760 1.666424 1.606816 0.016944 0.358033 1.325549 -0.069469 2.066905 0.000603 55 H -2.040376 4.070762 8.370721 0.256046 0.692440 0.46455692E+01 0.40589444E+02 1.394881 1.337553 -0.999003 2.470443 0.999078 3.007531 8.460967 0.485420 1.444156 -0.674653 0.029335 -0.005441 0.011980 0.032151 -0.003642 -0.005524 0.006932 0.006101 0.021311 -0.009712 -0.003405 0.013117 1.439569 1.877293 0.216707 0.131080 1.187152 0.067288 1.254262 0.000792 56 H -3.014283 11.148125 0.737572 0.140363 1.137527 0.87009542E+01 0.86181489E+02 1.734897 1.672222 -0.971397 2.428836 0.997823 3.294934 8.905868 0.513105 1.205181 -0.728417 -0.007996 0.022289 0.022027 0.032341 -0.001401 -0.011039 0.002050 -0.006278 0.020726 -0.012786 -0.000753 0.013539 1.751165 1.518635 -0.202721 -0.163213 2.053771 0.342247 1.681088 -0.000051 57 H -3.361053 10.017745 14.167171 0.125829 1.037423 0.77781047E+01 0.75159936E+02 1.647361 1.592706 -0.707598 2.540802 0.999672 3.293348 8.887910 0.518280 1.223006 -0.723347 -0.017922 -0.013711 -0.018453 0.029150 0.007957 0.003316 -0.002935 0.002250 0.020163 -0.012405 0.004575 0.007830 1.666847 1.824000 0.399131 0.202168 1.690003 0.159565 1.486538 0.001854 58 H -1.829094 9.378784 12.605254 0.149089 0.950971 0.72456235E+01 0.70605583E+02 1.705328 1.655184 -1.318136 2.269598 0.993371 3.704509 10.934350 0.443297 1.417908 -0.679113 -0.010442 -0.027055 0.009524 0.030524 -0.003149 -0.001606 -0.002771 -0.011813 0.000400 -0.007450 0.000058 0.007392 1.733184 1.440604 0.299007 -0.095875 2.257654 -0.093113 1.501292 0.000152 59 H -1.933729 10.628824 11.665211 0.145870 0.983090 0.73175361E+01 0.70123464E+02 1.640391 1.585448 -0.714623 2.556295 0.999667 3.237542 8.900462 0.496177 1.288163 -0.709085 -0.015357 0.011835 -0.023932 0.030800 -0.005867 0.001063 -0.001092 0.000869 0.014175 -0.008246 0.002487 0.005760 1.666435 1.381201 -0.113321 0.239182 1.551183 -0.275333 2.066921 0.000603 60 H 4.545571 0.268364 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0.008910 167 O -0.592259 9.434548 0.830130 -0.666042 39.206183 0.73824492E+03 0.19241193E+05 9.210881 8.519222 -0.057473 2.003685 0.994735 30.094725 82.789626 0.637447 0.368664 -1.129690 -0.012920 0.020781 -0.039268 0.046268 -0.001719 -0.009143 0.076380 0.078324 -0.025507 -0.099366 0.039532 0.059835 9.636829 11.433725 0.007974 -0.208807 9.414363 -2.460295 8.062400 -0.001630 168 O -2.426719 8.759573 1.829468 -0.613126 35.486492 0.54830385E+03 0.13232420E+05 8.528597 7.226287 0.433092 2.182527 0.994936 28.183460 73.980762 0.710637 0.357142 -1.141630 -0.008128 0.004063 -0.007495 0.011779 0.078153 -0.030384 0.016511 -0.115918 0.101741 -0.121922 0.041551 0.080372 9.493207 8.637750 3.479805 -1.800567 10.059807 -3.607482 9.782065 0.000332 169 O 0.818297 10.767072 12.900282 -0.529304 32.273550 0.50354425E+03 0.11874400E+05 7.946408 6.884787 0.657345 2.277923 0.997791 26.644141 68.722269 0.735796 0.353000 -1.147070 -0.008181 -0.000320 -0.014153 0.016351 0.027023 0.028641 0.011046 -0.100103 0.119798 -0.082107 0.023235 0.058872 8.685578 6.629120 1.560686 1.843803 9.223500 4.102506 10.204114 0.054876 170 O 0.356831 9.489150 11.160480 -0.651205 44.403067 0.64433688E+03 0.16192778E+05 9.937339 7.889478 0.231566 2.106909 0.995808 29.000626 77.722608 0.672795 0.362255 -1.137403 0.030003 0.072850 0.039128 0.087968 -0.013499 -0.017980 -0.031021 -0.096547 0.112890 -0.073623 0.008619 0.065004 11.473422 6.736290 -1.667190 -2.008182 11.607077 6.441687 16.076901 0.008911 171 O -1.167079 6.387286 0.830130 -0.666098 39.209147 0.73831375E+03 0.19243458E+05 9.211343 8.519606 -0.057468 2.003662 0.994734 30.096177 82.794957 0.637433 0.368663 -1.129689 -0.011557 -0.021587 -0.039310 0.046313 -0.033070 -0.061612 -0.046144 -0.042129 -0.025541 -0.099423 0.039550 0.059873 9.637366 9.926634 -0.878309 2.235371 10.922424 1.049525 8.063039 -0.001632 172 O 0.334697 5.136084 1.829468 -0.613144 35.486909 0.54831393E+03 0.13232721E+05 8.528631 7.226326 0.433317 2.182586 0.994941 28.183819 73.981797 0.710639 0.357139 -1.141633 0.000559 -0.009104 -0.007499 0.011808 0.011123 0.000891 -0.034596 0.193357 0.101769 -0.121954 0.041570 0.080384 9.493238 12.717910 -1.124203 4.024412 5.979744 0.244423 9.782061 0.000332 173 O -3.026356 6.942601 12.900282 -0.529296 32.272777 0.50352784E+03 0.11873906E+05 7.946260 6.884655 0.657400 2.277948 0.997790 26.643790 68.720854 0.735807 0.352998 -1.147073 0.004371 -0.006920 -0.014156 0.016352 0.029839 -0.023887 0.019276 0.096858 0.119805 -0.082109 0.023236 0.058873 8.685427 9.926314 0.343045 -4.474691 5.926019 -0.454445 10.203947 0.054875 174 O -1.688911 7.181921 11.160480 -0.651241 44.405085 0.64436944E+03 0.16193807E+05 9.937611 7.889658 0.231745 2.106949 0.995810 29.001392 77.725274 0.672790 0.362254 -1.137404 -0.078113 -0.010428 0.039146 0.087993 0.048549 0.035897 -0.000055 0.024870 0.112831 -0.073616 0.008585 0.065032 11.473770 8.945849 2.942744 -4.574863 9.397917 -4.960057 16.077542 0.008910 175 O 1.759338 7.413108 0.830130 -0.666092 39.208378 0.73829434E+03 0.19242808E+05 9.211196 8.519475 -0.057430 2.003679 0.994735 30.095798 82.793353 0.637441 0.368661 -1.129692 0.024472 0.000801 -0.039299 0.046302 0.034769 0.070755 -0.030270 -0.036217 -0.025532 -0.099401 0.039540 0.059860 9.637196 9.912732 0.870495 -2.026516 10.936043 1.410951 8.062814 -0.001632 176 O 2.092022 9.339285 1.829468 -0.613116 35.485989 0.54829399E+03 0.13232120E+05 8.528512 7.226216 0.433092 2.182531 0.994934 28.183255 73.979989 0.710641 0.357141 -1.141631 0.007579 0.005012 -0.007496 0.011779 -0.089266 0.029498 0.018056 -0.077418 0.101743 -0.121923 0.041553 0.080370 9.493105 6.690554 -2.355610 -2.223806 12.006834 3.363013 9.781927 0.000332 177 O 2.208060 5.525269 12.900282 -0.529299 32.272937 0.50353000E+03 0.11873970E+05 7.946287 6.884667 0.657396 2.277945 0.997791 26.643844 68.721033 0.735807 0.352998 -1.147073 0.003809 0.007245 -0.014156 0.016352 -0.056860 -0.004748 -0.030325 0.003252 0.119809 -0.082109 0.023234 0.058876 8.685471 7.223223 -1.903730 2.630961 8.629162 -3.648000 10.204029 0.054874 178 O 1.332080 6.563871 11.160480 -0.651261 44.406702 0.64438966E+03 0.16194448E+05 9.937850 7.889779 0.231748 2.106942 0.995808 29.001842 77.726893 0.672785 0.362253 -1.137404 0.048103 -0.062426 0.039152 0.087999 -0.035044 -0.017923 0.031110 0.071627 0.112811 -0.073599 0.008556 0.065043 11.474106 11.833854 -1.275633 6.583324 6.510425 -1.481894 16.078039 0.008911 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 5.999467 The total net atomic charge of the unit cell is 0.000006 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= 57894 The rms potential error without charges in kcal/mol is= 6.55533 The rms potential error with partial charges in kcal/mol is= 0.66671 The RRMSE value at monopole order= 0.10171 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.66070 The RRMSE value at monopole order with cloud penetration is= 0.10079 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.59507 The RRMSE value at dipole order= 0.09078 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.58643 The RRMSE value at dipole order with cloud penetration= 0.08946 ****************************************************** 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.