366 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 15.438000 0.000000 0.000000 }, { 0.000000 21.743700 0.000000 }, { 0.000000 -10.871850 18.830597 }] Zn 3.836652 5.418313 9.464635 0.793429 Zn 3.836652 -5.384392 9.405883 0.793429 Zn 3.836652 -0.034029 18.790488 0.793486 Zn 11.601348 5.453537 9.365962 0.793429 Zn 11.601348 16.256242 9.424714 0.793429 Zn 11.601348 10.905770 0.039921 0.793430 H 7.099936 1.293750 17.019094 0.124462 H 0.677728 9.333483 1.681572 0.129274 H 14.494738 10.193447 0.289991 0.085593 H 4.517159 5.836009 5.287632 0.134348 H 3.169421 4.988005 13.625820 0.128388 H 8.651455 0.351161 18.399376 0.085421 H 1.103817 7.691834 7.210236 0.100936 H 13.228822 8.826855 4.460968 0.123501 H 15.001105 8.811634 5.899626 0.108045 H 5.911210 2.845163 16.173600 0.109215 H 4.382848 3.888861 14.825329 0.105524 H 10.107259 2.326576 14.597479 0.121408 H 0.413738 6.079539 12.379234 0.177395 H 1.295248 6.077364 13.716207 0.167492 H 1.202620 7.400468 12.817987 0.173407 H 1.556150 7.529843 2.632517 0.111503 H 11.702004 9.673772 2.948871 0.089330 H 3.096863 6.472012 4.005268 0.107401 H 8.569634 2.968015 13.230377 0.100764 H 6.970257 3.704039 11.778538 0.106628 H 7.170951 4.282422 6.626487 0.171116 H 6.446909 4.666198 5.253737 0.164130 H 6.172112 3.243073 5.933521 0.174072 H 11.530642 1.464438 16.102043 0.081493 H 7.099936 3.220242 9.200630 0.124461 H 0.677728 7.661393 9.906777 0.129272 H 14.494738 6.026266 9.857818 0.085593 H 4.517159 12.533069 11.132649 0.134347 H 3.169421 -1.565546 7.697948 0.128388 H 8.651455 4.886897 9.326795 0.085421 H 1.103817 13.270180 8.564156 0.100936 H 13.228822 10.321734 8.955832 0.123501 H 15.001105 11.575259 8.249685 0.108045 H 5.911210 1.712316 8.279814 0.109215 H 4.382848 0.022831 8.050080 0.105524 H 10.107259 0.606649 9.516984 0.121408 H 0.413738 -3.190888 7.375945 0.177395 H 1.295248 -2.031949 6.709342 0.167491 H 1.202620 -3.471382 6.012610 0.173408 H 1.556150 9.386755 10.993303 0.111503 H 11.702004 8.588761 8.978429 0.089329 H 3.096863 11.104508 11.223036 0.107401 H 8.569634 -0.898015 9.645032 0.100764 H 6.970257 -2.523356 9.733536 0.106628 H 7.170951 14.469345 11.808667 0.171116 H 6.446909 13.088620 12.162683 0.164130 H 6.172112 -7.354807 13.055253 0.174071 H 11.530642 2.340709 9.511335 0.081492 H 7.099936 -4.513992 11.441471 0.124461 H 0.677728 15.620674 7.242248 0.129272 H 14.494738 16.395837 8.682788 0.085593 H 4.517159 14.246472 2.410316 0.134343 H 3.169421 -3.422458 16.337426 0.128393 H 8.651455 -5.238057 9.935023 0.085421 H 1.103817 11.653536 3.056206 0.100936 H 13.228822 13.466961 5.413797 0.123501 H 15.001105 12.228657 4.681286 0.108043 H 5.911210 -4.557480 13.207781 0.109216 H 4.382848 -3.911692 14.785785 0.105524 H 10.107259 -2.933225 13.546731 0.121408 H 0.413738 -2.888651 17.906015 0.177397 H 1.295248 -4.045415 17.235645 0.167493 H 1.202620 6.942763 0.000000 0.173410 H 1.556150 15.698951 5.204777 0.111502 H 11.702004 14.353016 6.903297 0.089329 H 3.096863 15.039030 3.602293 0.107401 H 8.569634 -2.070000 14.785785 0.100765 H 6.970257 -1.180683 16.149120 0.106632 H 7.170951 13.863783 0.395443 0.171114 H 6.446909 14.860732 1.414178 0.164128 H 6.172112 4.111734 18.672420 0.174069 H 11.530642 -3.805148 12.047816 0.081493 H 8.338064 9.578100 1.811503 0.124460 H 14.760272 1.538367 17.149025 0.129273 H 0.943262 0.678403 18.540606 0.085597 H 10.920841 5.035841 13.542965 0.134348 H 12.268579 5.883845 5.204777 0.128388 H 6.786545 10.520689 0.431221 0.085421 H 14.334183 3.180016 11.620361 0.100936 H 2.209178 2.044995 14.369629 0.123501 H 0.436895 2.060216 12.930971 0.108044 H 9.526790 8.026687 2.656997 0.109214 H 11.055152 6.982989 4.005268 0.105524 H 5.330741 8.545274 4.233118 0.121407 H 15.024262 4.792311 6.451363 0.177395 H 14.142752 4.794486 5.114390 0.167492 H 14.235380 3.471382 6.012610 0.173407 H 13.881850 3.342007 16.198080 0.111504 H 3.735996 1.198078 15.881726 0.089332 H 12.341137 4.399838 14.825329 0.107402 H 6.868366 7.903835 5.600220 0.100764 H 8.467743 7.167811 7.052059 0.106628 H 8.267049 6.589428 12.204110 0.171116 H 8.991091 6.205652 13.576860 0.164130 H 9.265888 7.628777 12.897076 0.174072 H 3.907358 9.407412 2.728554 0.081494 H 8.338064 7.651608 9.629967 0.124461 H 14.760272 3.210457 8.923820 0.129272 H 0.943262 4.845584 8.972779 0.085594 H 10.920841 -1.661219 7.697948 0.134347 H 12.268579 12.437396 11.132649 0.128388 H 6.786545 5.984953 9.503802 0.085420 H 14.334183 -2.398330 10.266441 0.100936 H 2.209178 0.550116 9.874765 0.123500 H 0.436895 -0.703409 10.580912 0.108044 H 9.526790 9.159534 10.550783 0.109214 H 11.055152 10.849019 10.780517 0.105524 H 5.330741 10.265201 9.313613 0.121408 H 15.024262 14.062738 11.454652 0.177395 H 14.142752 12.903799 12.121255 0.167492 H 14.235380 -7.400468 12.817987 0.173406 H 13.881850 1.485095 7.837294 0.111503 H 3.735996 2.283089 9.852168 0.089329 H 12.341137 -0.232658 7.607561 0.107401 H 6.868366 11.769865 9.185565 0.100764 H 8.467743 13.395206 9.097061 0.106628 H 8.267049 -3.597495 7.021930 0.171116 H 8.991091 -2.216770 6.667914 0.164129 H 9.265888 18.226657 5.775344 0.174072 H 3.907358 8.531141 9.319262 0.081493 H 8.338064 15.385842 7.389126 0.124461 H 14.760272 -4.748824 11.588349 0.129272 H 0.943262 -5.523987 10.147809 0.085594 H 10.920841 -3.374622 16.420281 0.134347 H 12.268579 14.294308 2.493171 0.128389 H 6.786545 16.109907 8.895574 0.085420 H 14.334183 -0.781686 15.774391 0.100936 H 2.209178 -2.595111 13.416800 0.123500 H 0.436895 -1.356807 14.149311 0.108044 H 9.526790 15.429330 5.622816 0.109214 H 11.055152 14.783542 4.044812 0.105524 H 5.330741 13.805075 5.283866 0.121410 H 15.024262 13.760501 0.924582 0.177396 H 14.142752 14.917265 1.594952 0.167492 H 14.235380 14.800937 0.000000 0.173406 H 13.881850 -4.827101 13.625820 0.111504 H 3.735996 -3.481166 11.927300 0.089329 H 12.341137 -4.167180 15.228304 0.107401 H 6.868366 12.941850 4.044812 0.100765 H 8.467743 12.052533 2.681477 0.106629 H 8.267049 -2.991933 18.435154 0.171116 H 8.991091 -3.988882 17.416419 0.164129 H 9.265888 6.760116 0.158177 0.174073 H 3.907358 14.676997 6.782781 0.081493 C 8.022048 1.396598 16.811204 -0.189032 C 3.168649 6.243812 6.715556 0.391377 C 15.212142 9.389256 1.969869 -0.186896 C 4.541860 4.614448 12.232356 0.387796 C 5.477557 3.938002 13.160328 0.023284 C 14.824648 8.941444 3.237356 0.114364 C 14.238313 9.910344 1.159965 0.091775 C 8.364308 2.080111 15.734659 0.120810 C 2.220602 6.945155 5.754254 0.013458 C 4.305967 5.648796 6.195266 -0.535355 C 3.371659 5.164129 12.714419 -0.523291 C 2.433801 5.963753 12.004694 0.530448 C 8.957128 0.829413 17.637679 0.095670 C 5.173428 4.792964 6.892752 0.526104 C 0.396602 8.270760 4.100362 0.062732 C 7.406998 2.716875 14.812524 0.065732 C 1.194901 7.652804 6.264751 -0.103023 C 13.518130 9.088649 3.593631 -0.208102 C 0.271709 8.323706 5.494015 -0.141998 C 6.145713 3.046075 15.275004 -0.134763 C 5.228696 3.655007 14.461710 -0.124069 C 9.775342 1.998246 15.426025 -0.208792 C 1.230409 6.420262 12.799533 -0.582795 C 1.449165 7.573657 3.574236 -0.139403 C 12.615470 9.618108 2.694658 0.100509 C 2.361860 6.930478 4.394120 -0.117673 C 7.680405 3.076734 13.546731 -0.129193 C 6.752581 3.585536 12.695588 -0.106023 C 6.346562 4.192185 6.104880 -0.579103 C 10.604671 1.452479 16.314829 0.097762 C 8.022048 2.988780 9.215506 -0.189033 C 3.168649 13.565786 10.065519 0.391377 C 15.212142 7.883178 9.714328 -0.186897 C 4.541860 -2.585543 8.718190 0.387796 C 5.477557 -1.443673 8.840024 0.023285 C 14.824648 9.204761 9.468401 0.114364 C 14.238313 6.921237 9.668005 0.091775 C 8.364308 1.714708 9.161839 0.120810 C 2.220602 12.382602 9.938789 0.013457 C 4.305967 13.412710 10.840963 -0.535354 C 3.371659 -2.442905 8.001121 -0.523290 C 2.433801 -3.457357 7.663488 0.530448 C 8.957128 3.988121 9.293465 0.095670 C 5.173428 14.444666 11.233393 0.526103 C 0.396602 10.287488 9.617727 0.062731 C 7.406998 0.597734 9.071452 0.065732 C 1.194901 12.470882 9.070699 -0.103022 C 13.518130 9.439701 9.162780 -0.208102 C 0.271709 11.467954 8.875049 -0.141998 C 6.145713 0.833653 8.555117 -0.134763 C 5.228696 -0.175146 8.434413 -0.124068 C 9.775342 1.488356 9.387053 -0.208792 C 1.230409 -2.997260 6.870720 -0.582795 C 1.449165 10.180400 10.484500 -0.139403 C 12.615470 8.396438 9.153742 0.100509 C 2.361860 11.212030 10.631567 -0.117673 C 7.680405 -0.678403 9.392702 -0.129193 C 6.752581 -1.669916 9.377637 -0.106023 C 6.346562 14.062738 12.147618 -0.579103 C 10.604671 2.530967 9.415298 0.097763 C 8.022048 -4.385378 11.634484 -0.189032 C 3.168649 12.805952 2.049522 0.391365 C 15.212142 15.343116 7.146400 -0.186898 C 4.541860 -2.028905 16.710648 0.387819 C 5.477557 -2.494329 15.660843 0.023283 C 14.824648 14.469345 6.124840 0.114365 C 14.238313 15.783969 8.002627 0.091774 C 8.364308 -3.794819 12.764697 0.120809 C 2.220602 13.287793 3.137554 0.013463 C 4.305967 13.554044 1.794368 -0.535357 C 3.371659 -2.721224 16.945654 -0.523290 C 2.433801 -2.506396 17.993012 0.530458 C 8.957128 -4.817534 10.730051 0.095671 C 5.173428 13.377920 0.704453 0.526114 C 0.396602 14.057302 5.112507 0.062728 C 7.406998 -3.314610 13.777218 0.065736 C 1.194901 12.491864 3.495147 -0.103023 C 13.518130 14.087200 6.074186 -0.208104 C 0.271709 12.823891 4.461533 -0.142000 C 6.145713 -3.879728 13.831073 -0.134762 C 5.228696 -3.479862 14.765071 -0.124067 C 9.775342 -3.486602 12.848116 -0.208792 C 1.230409 -3.423002 17.990941 -0.582792 C 1.449165 14.861493 4.771862 -0.139404 C 12.615470 14.601003 6.982197 0.100508 C 2.361860 14.473042 3.804910 -0.117675 C 7.680405 -2.398330 14.721761 -0.129192 C 6.752581 -1.915620 15.587968 -0.106017 C 6.346562 14.360627 0.578099 -0.579105 C 10.604671 -3.983446 11.931066 0.097764 C 7.415952 9.475252 2.019393 -0.189034 C 12.269350 4.628038 12.115041 0.391376 C 0.225858 1.482594 16.860728 -0.186895 C 10.896140 6.257402 6.598241 0.387797 C 9.960443 6.933848 5.670269 0.023283 C 0.613352 1.930406 15.593241 0.114365 C 1.199687 0.961506 17.670632 0.091786 C 7.073692 8.791739 3.095938 0.120807 C 13.217398 3.926695 13.076343 0.013459 C 11.132033 5.223054 12.635331 -0.535354 C 12.066341 5.707721 6.116178 -0.523291 C 13.004199 4.908097 6.825903 0.530448 C 6.480872 10.042437 1.192918 0.095668 C 10.264572 6.078886 11.937845 0.526105 C 15.041398 2.601090 14.730235 0.062730 C 8.031002 8.154975 4.018073 0.065734 C 14.243099 3.219046 12.565846 -0.103023 C 1.919870 1.783201 15.236966 -0.208101 C 15.166291 2.548144 13.336582 -0.141999 C 9.292287 7.825775 3.555593 -0.134764 C 10.209304 7.216843 4.368887 -0.124069 C 5.662658 8.873604 3.404572 -0.208793 C 14.207591 4.451588 6.031064 -0.582795 C 13.988835 3.298193 15.256361 -0.139402 C 2.822530 1.253742 16.135939 0.100513 C 13.076140 3.941372 14.436477 -0.117673 C 7.757595 7.795116 5.283866 -0.129193 C 8.685419 7.286314 6.135009 -0.106023 C 9.091438 6.679665 12.725717 -0.579103 C 4.833329 9.419371 2.515768 0.097769 C 7.415952 7.883070 9.615091 -0.189033 C 12.269350 -2.693936 8.765078 0.391376 C 0.225858 2.988672 9.116269 -0.186897 C 10.896140 13.457393 10.112407 0.387797 C 9.960443 12.315523 9.990573 0.023285 C 0.613352 1.667089 9.362196 0.114364 C 1.199687 3.950613 9.162592 0.091775 C 7.073692 9.157142 9.668758 0.120810 C 13.217398 -1.510752 8.891808 0.013458 C 11.132033 -2.540860 7.989634 -0.535354 C 12.066341 13.314755 10.829476 -0.523290 C 13.004199 14.329207 11.167109 0.530448 C 6.480872 6.883729 9.537132 0.095669 C 10.264572 -3.572816 7.597204 0.526104 C 15.041398 0.584362 9.212870 0.062731 C 8.031002 10.274116 9.759145 0.065733 C 14.243099 -1.599032 9.759898 -0.103023 C 1.919870 1.432149 9.667817 -0.208103 C 15.166291 -0.596104 9.955548 -0.141999 C 9.292287 10.038197 10.275480 -0.134763 C 10.209304 11.046996 10.396184 -0.124068 C 5.662658 9.383494 9.443544 -0.208792 C 14.207591 13.869110 11.959877 -0.582795 C 13.988835 0.691450 8.346097 -0.139402 C 2.822530 2.475412 9.676855 0.100508 C 13.076140 -0.340180 8.199030 -0.117673 C 7.757595 11.550253 9.437895 -0.129193 C 8.685419 12.541766 9.452960 -0.106022 C 9.091438 -3.190888 6.682979 -0.579103 C 4.833329 8.340883 9.415298 0.097763 C 7.415952 15.257228 7.196113 -0.189034 C 12.269350 -1.934102 16.781075 0.391376 C 0.225858 -4.471266 11.684197 -0.186896 C 10.896140 12.900755 2.119949 0.387797 C 9.960443 13.366179 3.169754 0.023284 C 0.613352 -3.597495 12.705757 0.114363 C 1.199687 -4.912119 10.827970 0.091776 C 7.073692 14.666669 6.065900 0.120811 C 13.217398 -2.415943 15.693043 0.013458 C 11.132033 -2.682194 17.036229 -0.535356 C 12.066341 13.593074 1.884943 -0.523291 C 13.004199 13.378246 0.837585 0.530449 C 6.480872 15.689384 8.100546 0.095668 C 10.264572 -2.506070 18.126144 0.526105 C 15.041398 -3.185452 13.718090 0.062731 C 8.031002 14.186460 5.053379 0.065732 C 14.243099 -1.620014 15.335450 -0.103025 C 1.919870 -3.215350 12.756411 -0.208104 C 15.166291 -1.952041 14.369064 -0.142000 C 9.292287 14.751578 4.999524 -0.134763 C 10.209304 14.351712 4.065526 -0.124069 C 5.662658 14.358452 5.982481 -0.208791 C 14.207591 14.294852 0.839656 -0.582795 C 13.988835 -3.989643 14.058735 -0.139402 C 2.822530 -3.729153 11.848400 0.100508 C 13.076140 -3.601192 15.025687 -0.117674 C 7.757595 13.270180 4.108836 -0.129191 C 8.685419 12.787470 3.242629 -0.106022 C 9.091438 -3.488777 18.252498 -0.579104 C 4.833329 14.855296 6.899531 0.097763 N 10.270901 0.912801 17.432237 -0.207664 N 12.959120 10.048960 1.500987 -0.214905 N 10.270901 3.768509 9.323970 -0.207663 N 12.959120 7.147263 9.377449 -0.214905 N 10.270901 -4.681310 10.904987 -0.207662 N 12.959120 15.419327 7.952161 -0.214907 N 5.167099 9.959049 1.398360 -0.207673 N 2.478880 0.822890 17.329610 -0.214912 N 5.167099 7.103341 9.506627 -0.207663 N 2.478880 3.724587 9.453148 -0.214905 N 5.167099 15.553160 7.925610 -0.207664 N 2.478880 -4.547477 10.878436 -0.214904 O 2.809253 6.252183 7.911110 -0.478653 O 4.882422 4.615753 11.011003 -0.500094 O 5.112911 4.494423 8.090378 -0.495260 O 2.530443 6.306108 10.824204 -0.490004 O 2.809253 14.596981 9.460492 -0.478652 O 4.882422 -3.643918 9.327736 -0.500095 O 5.112911 -6.112589 10.893124 -0.495261 O 2.530443 17.092831 7.957245 -0.490003 O 2.809253 11.766386 1.458995 -0.478654 O 4.882422 -0.971835 17.322454 -0.500169 O 5.112911 1.618166 18.677693 -0.495286 O 2.530443 9.216611 0.049148 -0.490016 O 12.628747 4.619667 10.919487 -0.478652 O 10.555578 6.256097 7.819594 -0.500095 O 10.325089 6.377427 10.740219 -0.495259 O 12.907557 4.565742 8.006393 -0.490005 O 12.628747 -3.725131 9.370105 -0.478653 O 10.555578 14.515768 9.502861 -0.500094 O 10.325089 16.984439 7.937473 -0.495259 O 12.907557 -6.220981 10.873352 -0.490005 O 12.628747 -0.894536 17.371602 -0.478652 O 10.555578 11.843685 1.508143 -0.500094 O 10.325089 9.253684 0.152904 -0.495258 O 12.907557 1.655239 18.781449 -0.490007 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 Zn 3.836652 5.418313 9.464635 0.793429 97.182346 0.16926485E+04 0.52705172E+05 18.498628 14.420412 0.500714 2.012210 0.994129 47.376739 129.344426 0.426972 0.460702 -1.100522 -0.000929 -0.002266 0.002395 0.003425 -0.130766 0.002620 -0.006914 0.085944 -0.012220 -0.135735 -0.004213 0.139947 24.643050 22.869303 7.820241 -0.621669 23.897855 -6.706627 27.161992 0.000001 2 Zn 3.836652 -5.384392 9.405883 0.793429 97.182315 0.16926489E+04 0.52705186E+05 18.498618 14.420412 0.500712 2.012209 0.994129 47.376732 129.344390 0.426972 0.460702 -1.100522 -0.000929 0.003207 0.000764 0.003425 0.067652 0.111935 -0.012509 0.052311 -0.113122 -0.135735 -0.004209 0.139944 24.643031 22.869314 -4.448511 -6.461705 32.153958 1.939950 18.905822 0.000001 3 Zn 3.836652 -0.034029 18.790488 0.793486 97.178365 0.16925371E+04 0.52700825E+05 18.498181 14.419959 0.500552 2.012172 0.994128 47.375107 129.338784 0.426978 0.460703 -1.100521 -0.000851 -0.001028 -0.003309 0.003568 0.063149 -0.114566 0.019517 0.064340 -0.077278 -0.135820 -0.004142 0.139962 24.642597 22.868664 -3.371918 7.082599 20.537545 4.767085 30.521583 0.000001 4 Zn 11.601348 5.453537 9.365962 0.793429 97.182339 0.16926484E+04 0.52705170E+05 18.498627 14.420412 0.500714 2.012210 0.994129 47.376738 129.344423 0.426972 0.460702 -1.100522 0.000929 0.002266 -0.002395 0.003425 -0.130766 0.002620 -0.006914 0.085944 -0.012220 -0.135735 -0.004213 0.139947 24.643049 22.869304 7.820242 -0.621668 23.897855 -6.706625 27.161988 0.000001 5 Zn 11.601348 16.256242 9.424714 0.793429 97.182309 0.16926490E+04 0.52705191E+05 18.498617 14.420412 0.500712 2.012209 0.994129 47.376733 129.344391 0.426973 0.460702 -1.100522 0.000929 -0.003207 -0.000765 0.003425 0.067652 0.111935 -0.012509 0.052311 -0.113122 -0.135735 -0.004209 0.139944 24.643029 22.869321 -4.448517 -6.461709 32.153950 1.939946 18.905818 0.000001 6 Zn 11.601348 10.905770 0.039921 0.793430 97.182241 0.16926468E+04 0.52705107E+05 18.498616 14.420406 0.500714 2.012210 0.994129 47.376708 129.344320 0.426972 0.460702 -1.100522 0.000929 0.000941 0.003160 0.003425 0.063112 -0.114558 0.019418 0.064281 -0.077205 -0.135736 -0.004212 0.139947 24.643018 22.869295 -3.371714 7.083390 20.537844 4.766701 30.521916 0.000001 7 H 7.099936 1.293750 17.019094 0.124462 1.043061 0.74078488E+01 0.72638035E+02 1.801525 1.665263 -1.478532 2.178305 0.992345 3.919884 11.632817 0.444968 1.403799 -0.680335 -0.031536 -0.005400 0.002455 0.032089 0.002244 0.004941 -0.008903 0.010014 -0.004553 -0.013187 0.004335 0.008852 1.907203 2.454268 0.015051 -0.207241 1.524234 -0.141145 1.743106 0.000000 8 H 0.677728 9.333483 1.681572 0.129274 1.021699 0.72008717E+01 0.70053737E+02 1.767970 1.635374 -1.464670 2.184067 0.992969 3.890364 11.469622 0.452043 1.392773 -0.682226 0.032036 0.001348 -0.007377 0.032902 -0.000762 0.005016 -0.005722 0.012239 0.006227 -0.010053 0.000195 0.009859 1.870719 2.378574 -0.102944 -0.293320 1.451769 -0.075964 1.781815 0.000000 9 H 14.494738 10.193447 0.289991 0.085593 1.097920 0.77108887E+01 0.76017255E+02 1.838184 1.677905 -1.216313 2.287468 0.994223 3.910921 11.462230 0.453771 1.369184 -0.687783 0.013883 0.013481 -0.042286 0.046503 -0.000857 -0.008935 -0.008625 0.014319 0.018757 -0.015075 -0.000532 0.015606 1.991992 1.700960 0.050206 -0.216204 1.534796 -0.372640 2.740221 0.000000 10 H 4.517159 5.836009 5.287632 0.134348 1.258394 0.96989746E+01 0.99730189E+02 1.895122 1.793699 -1.473431 2.170099 0.994675 3.791349 10.797708 0.478851 1.243955 -0.715283 0.007277 0.006094 -0.026589 0.028232 -0.013988 -0.007650 -0.006528 0.012450 0.032127 -0.023410 0.008455 0.014955 1.957783 1.873291 -0.137898 -0.044301 1.679264 -0.413383 2.320794 0.000000 11 H 3.169421 4.988005 13.625820 0.128388 1.286772 0.10068208E+02 0.10434903E+03 1.912950 1.819303 -1.517090 2.145493 0.995138 3.821646 10.876191 0.479381 1.232790 -0.717923 -0.006208 -0.006011 0.027207 0.028546 -0.012782 -0.005628 -0.006631 0.016994 0.034803 -0.023231 0.008895 0.014336 1.968487 1.877973 -0.177209 -0.029939 1.692718 -0.403008 2.334772 0.000000 12 H 8.651455 0.351161 18.399376 0.085421 1.072289 0.73837869E+01 0.72088934E+02 1.818578 1.648232 -1.194722 2.298859 0.994263 3.889652 11.386383 0.454703 1.379714 -0.685696 -0.015290 -0.024212 0.036999 0.046786 0.004846 -0.005854 -0.011958 0.013211 0.014691 -0.016014 -0.000362 0.016376 1.965332 1.706420 0.135036 -0.266897 1.708412 -0.536512 2.481164 0.000000 13 H 1.103817 7.691834 7.210236 0.100936 1.117754 0.82064767E+01 0.81882325E+02 1.827381 1.707124 -1.328200 2.227796 0.995060 3.927360 11.446739 0.460965 1.331694 -0.695029 -0.002107 0.002932 0.034050 0.034241 -0.003375 -0.001514 0.006199 0.005047 0.025748 -0.009917 -0.001363 0.011281 1.901355 1.611487 -0.105751 -0.058759 1.516539 -0.096497 2.576038 -0.000000 14 H 13.228822 8.826855 4.460968 0.123501 1.208951 0.89348302E+01 0.89877456E+02 1.850019 1.729341 -1.115205 2.351425 0.996329 3.556165 9.970230 0.485105 1.255181 -0.714708 -0.010636 -0.007845 0.031203 0.033887 -0.004930 -0.006059 -0.005017 0.018272 0.020521 -0.015671 0.003300 0.012371 1.933531 1.800445 0.103037 -0.191347 1.566154 -0.425826 2.433993 0.000000 15 H 15.001105 8.811634 5.899626 0.108045 1.112809 0.84013586E+01 0.83761813E+02 1.790187 1.707747 -1.035741 2.378642 0.997213 3.656835 10.425430 0.471933 1.301754 -0.703650 -0.025726 0.017867 0.017767 0.036010 -0.013694 -0.002105 0.001113 0.005344 0.019992 -0.017294 0.005592 0.011702 1.823886 2.018292 -0.371614 -0.166501 1.678502 0.098446 1.774865 -0.000000 16 H 5.911210 2.845163 16.173600 0.109215 1.110003 0.77583200E+01 0.76018254E+02 1.798069 1.643857 -1.215635 2.295270 0.995150 3.720325 10.601969 0.478591 1.306146 -0.701281 -0.010896 -0.006627 0.034329 0.036621 -0.009215 -0.004698 -0.002125 0.016197 0.016342 -0.015716 0.004103 0.011613 1.933136 1.648674 -0.029020 -0.119569 1.489092 -0.415010 2.661641 0.000000 17 H 4.382848 3.888861 14.825329 0.105524 1.267213 0.94664657E+01 0.96074294E+02 1.873690 1.752247 -1.028484 2.383264 0.996791 3.547665 9.810401 0.496195 1.216281 -0.724382 -0.030393 0.010419 0.014685 0.035326 -0.009673 -0.006648 -0.001378 0.015910 0.023421 -0.017129 0.003215 0.013913 1.932250 2.468025 -0.240793 -0.182206 1.556675 -0.154091 1.772048 0.000000 18 H 10.107259 2.326576 14.597479 0.121408 1.204994 0.87813369E+01 0.87864120E+02 1.837084 1.707173 -1.077787 2.367339 0.996619 3.542389 9.873048 0.491846 1.244589 -0.716937 0.013351 0.008001 -0.031794 0.035400 -0.004363 -0.005842 -0.007524 0.016795 0.017576 -0.015967 0.004133 0.011834 1.925582 1.790165 0.103835 -0.198028 1.612487 -0.525130 2.374095 0.000000 19 H 0.413738 6.079539 12.379234 0.177395 0.959619 0.71456410E+01 0.68706063E+02 1.664677 1.605078 -1.025925 2.414280 0.998100 3.361014 9.540686 0.471161 1.352018 -0.694079 -0.009877 -0.007915 -0.008782 0.015406 0.003183 0.002421 0.005379 0.007724 0.007154 -0.008166 0.000329 0.007837 1.692465 2.102974 0.254913 0.288580 1.483453 0.007097 1.490967 0.000000 20 H 1.295248 6.077364 13.716207 0.167492 1.122236 0.83884873E+01 0.81998461E+02 1.696526 1.624353 -0.985165 2.421868 0.999240 3.156782 8.365297 0.531221 1.179529 -0.735309 0.007643 -0.008599 0.010089 0.015302 -0.003312 0.003022 -0.003652 0.001812 0.005010 -0.004613 -0.002210 0.006822 1.722486 1.476560 -0.049119 -0.001911 1.558796 -0.380358 2.132103 0.000001 21 H 1.202620 7.400468 12.817987 0.173407 1.056161 0.77190057E+01 0.73806982E+02 1.620164 1.548509 -0.936461 2.446399 0.999609 3.079063 8.036153 0.549886 1.164923 -0.738547 0.004541 0.011390 -0.001752 0.012387 0.003690 -0.002001 -0.000162 -0.007242 -0.010791 -0.005308 -0.001743 0.007051 1.658273 1.323211 -0.074387 -0.003241 2.307564 -0.111216 1.344045 0.000001 22 H 1.556150 7.529843 2.632517 0.111503 1.145460 0.81590597E+01 0.80287316E+02 1.784643 1.648905 -1.061025 2.369441 0.996749 3.561808 9.899373 0.498100 1.249633 -0.715000 0.007383 -0.002668 -0.035936 0.036783 -0.012709 -0.004256 0.003298 0.010810 0.025961 -0.018144 0.003688 0.014456 1.887302 1.541218 -0.086192 -0.010397 1.436225 -0.182215 2.684464 0.000000 23 H 11.702004 9.673772 2.948871 0.089330 1.298088 0.94257614E+01 0.96287905E+02 1.953919 1.783414 -1.148908 2.324142 0.994918 3.731650 10.613408 0.473840 1.265374 -0.711815 -0.045164 0.003037 0.011616 0.046733 -0.003979 -0.004700 -0.003016 0.023568 0.013211 -0.015371 0.002866 0.012505 2.077741 2.983836 -0.053828 -0.259252 1.545324 -0.103238 1.704063 0.000000 24 H 3.096863 6.472012 4.005268 0.107401 1.273772 0.95466842E+01 0.96605666E+02 1.848908 1.737332 -0.940929 2.422474 0.998117 3.449648 9.370128 0.510519 1.185617 -0.732698 0.028968 -0.018334 -0.017525 0.038502 -0.012864 -0.004978 0.004285 0.010777 0.030301 -0.019021 0.002967 0.016054 1.885454 2.230782 -0.411051 -0.126646 1.668145 -0.030386 1.757435 0.000001 25 H 8.569634 2.968015 13.230377 0.100764 1.174921 0.87610487E+01 0.88024920E+02 1.837929 1.728123 -1.004728 2.387601 0.997453 3.675958 10.426062 0.476905 1.278275 -0.708813 0.030819 -0.000107 -0.012236 0.033159 -0.006111 -0.003330 -0.005232 0.019251 0.018478 -0.016083 0.006339 0.009744 1.900969 2.474883 -0.107620 -0.194587 1.473742 -0.140336 1.754283 0.000000 26 H 6.970257 3.704039 11.778538 0.106628 1.048467 0.74799679E+01 0.72942439E+02 1.755404 1.633634 -1.233394 2.276901 0.996048 3.801587 10.963099 0.469445 1.337954 -0.694037 0.008251 0.001559 -0.035211 0.036199 -0.000153 -0.006270 -0.002082 0.010136 0.021123 -0.008976 -0.002303 0.011279 1.840520 1.600933 -0.015688 -0.165713 1.445009 -0.248560 2.475619 0.000000 27 H 7.170951 4.282422 6.626487 0.171116 1.045684 0.78917462E+01 0.77349535E+02 1.723195 1.655515 -1.118190 2.362624 0.998118 3.397398 9.558965 0.479841 1.302340 -0.704573 0.009774 0.004331 0.009148 0.014070 0.001098 0.001180 0.005295 0.008506 0.001223 -0.007858 0.002339 0.005519 1.754457 2.138200 0.026013 0.408425 1.470742 -0.084424 1.654430 0.000000 28 H 6.446909 4.666198 5.253737 0.164130 1.131848 0.84369490E+01 0.82573565E+02 1.700468 1.623604 -1.027255 2.397663 0.998995 3.195735 8.467870 0.534127 1.171672 -0.736695 -0.003258 0.011055 -0.008764 0.014479 -0.004145 0.000954 -0.005392 0.001666 0.002355 -0.006768 -0.000354 0.007121 1.736404 1.472130 0.041493 -0.127292 1.697239 -0.470504 2.039842 0.000001 29 H 6.172112 3.243073 5.933521 0.174072 1.066927 0.78883010E+01 0.75710259E+02 1.624106 1.561469 -0.871570 2.476466 0.999806 3.052043 7.937520 0.550580 1.159082 -0.740703 -0.005638 -0.011581 0.000378 0.012886 0.005049 -0.001042 0.000191 -0.002900 -0.010180 -0.004434 -0.002537 0.006972 1.646612 1.333259 0.103263 0.005255 2.261613 0.035927 1.344965 0.000001 30 H 11.530642 1.464438 16.102043 0.081493 1.260524 0.90637758E+01 0.91838926E+02 1.926024 1.754412 -1.159755 2.314381 0.994699 3.766159 10.725476 0.474683 1.273460 -0.709515 0.042555 -0.001863 -0.009526 0.043647 -0.003085 -0.003834 -0.004792 0.024917 0.012802 -0.016318 0.004116 0.012202 2.050075 2.989893 -0.007632 -0.207575 1.495001 -0.121280 1.665332 -0.000000 31 H 7.099936 3.220242 9.200630 0.124461 1.043087 0.74080676E+01 0.72640709E+02 1.801552 1.665286 -1.478563 2.178289 0.992345 3.919929 11.632989 0.444966 1.403796 -0.680336 -0.031536 0.004826 0.003449 0.032089 0.003158 -0.004413 0.003269 0.000255 -0.033828 -0.013186 0.004333 0.008853 1.907233 2.454309 -0.187006 0.090589 1.810652 -0.024203 1.456737 0.000000 32 H 0.677728 7.661393 9.906777 0.129272 1.021734 0.72011771E+01 0.70057383E+02 1.768001 1.635401 -1.464690 2.184052 0.992969 3.890424 11.469818 0.452043 1.392760 -0.682228 0.032033 -0.007062 0.002522 0.032899 0.004726 -0.001849 -0.001136 0.000357 -0.029409 -0.010052 0.000193 0.009860 1.870754 2.378624 -0.202556 0.235819 1.765121 -0.104935 1.468517 0.000000 33 H 14.494738 6.026266 9.857818 0.085593 1.097918 0.77108706E+01 0.76017050E+02 1.838184 1.677905 -1.216316 2.287467 0.994223 3.910920 11.462234 0.453770 1.369187 -0.687782 0.013883 -0.043361 0.009468 0.046503 -0.007310 0.005210 -0.002848 -0.005555 -0.040863 -0.015075 -0.000532 0.015606 1.991992 1.700959 -0.212340 0.064622 2.761579 -0.335644 1.513437 0.000000 34 H 4.517159 12.533069 11.132649 0.134347 1.258389 0.96989159E+01 0.99729304E+02 1.895107 1.793686 -1.473436 2.170096 0.994675 3.791327 10.797584 0.478857 1.243944 -0.715285 0.007277 -0.026074 0.008017 0.028232 0.000369 0.015939 -0.006387 -0.009919 -0.034982 -0.023409 0.008455 0.014955 1.957767 1.873274 0.030582 0.141572 2.518389 -0.071099 1.481637 0.000000 35 H 3.169421 -1.565546 7.697948 0.128388 1.286762 0.10068090E+02 0.10434729E+03 1.912924 1.819280 -1.517096 2.145491 0.995138 3.821613 10.876002 0.479390 1.232773 -0.717927 -0.006208 0.026567 -0.008398 0.028546 0.001517 0.013883 -0.007899 -0.008172 -0.040695 -0.023230 0.008894 0.014336 1.968460 1.877946 0.062673 0.168434 2.523235 -0.076513 1.504199 0.000000 36 H 8.651455 4.886897 9.326795 0.085421 1.072292 0.73838151E+01 0.72089284E+02 1.818582 1.648236 -1.194723 2.298858 0.994263 3.889660 11.386415 0.454702 1.379714 -0.685696 -0.015290 0.044148 0.002469 0.046786 -0.007493 -0.001269 -0.000062 -0.007608 -0.047767 -0.016014 -0.000362 0.016376 1.965337 1.706425 -0.298659 0.016504 2.752617 -0.066357 1.436970 0.000000 37 H 1.103817 13.270180 8.564156 0.100936 1.117747 0.82064091E+01 0.81881460E+02 1.827373 1.707116 -1.328203 2.227795 0.995060 3.927339 11.446654 0.460967 1.331692 -0.695029 -0.002107 0.028022 -0.019564 0.034241 0.000377 0.003680 -0.009767 -0.001132 0.007210 -0.009917 -0.001364 0.011281 1.901346 1.611480 0.001989 0.120962 2.394720 -0.410526 1.697838 -0.000000 38 H 13.228822 10.321734 8.955832 0.123501 1.208953 0.89348496E+01 0.89877705E+02 1.850022 1.729344 -1.115213 2.351421 0.996329 3.556166 9.970238 0.485104 1.255182 -0.714708 -0.010636 0.030945 -0.008808 0.033887 -0.002782 0.007299 -0.005891 -0.000620 -0.036156 -0.015671 0.003300 0.012371 1.933534 1.800448 -0.217230 0.006441 2.585814 -0.162873 1.414340 0.000000 39 H 15.001105 11.575259 8.249685 0.108045 1.112808 0.84013564E+01 0.83761788E+02 1.790187 1.707748 -1.035743 2.378641 0.997213 3.656833 10.425425 0.471933 1.301755 -0.703650 -0.025726 0.006453 -0.024356 0.036010 0.005024 0.012912 -0.006042 -0.003193 -0.005619 -0.017294 0.005592 0.011702 1.823887 2.018291 0.041613 0.405078 1.665518 -0.090950 1.787851 -0.000000 40 H 5.911210 1.712316 8.279814 0.109215 1.110005 0.77583349E+01 0.76018453E+02 1.798073 1.643860 -1.215637 2.295269 0.995150 3.720329 10.601992 0.478590 1.306148 -0.701281 -0.010896 0.033043 -0.011424 0.036621 0.000539 0.010330 -0.005983 0.002155 -0.025786 -0.015716 0.004103 0.011613 1.933140 1.648678 -0.089041 0.084917 2.727919 -0.300224 1.422823 0.000000 41 H 4.382848 0.022831 8.050080 0.105524 1.267209 0.94664123E+01 0.96073468E+02 1.873673 1.752232 -1.028488 2.383262 0.996791 3.547648 9.810290 0.496202 1.216268 -0.724385 -0.030393 0.007508 -0.016366 0.035326 -0.000922 0.011701 -0.007826 -0.000033 -0.024406 -0.017128 0.003215 0.013913 1.932232 2.468002 -0.037400 0.299633 1.851634 -0.016214 1.477061 0.000000 42 H 10.107259 0.606649 9.516984 0.121408 1.204999 0.87813783E+01 0.87864632E+02 1.837087 1.707177 -1.077794 2.367335 0.996619 3.542395 9.873068 0.491846 1.244588 -0.716937 0.013351 -0.031535 0.008968 0.035400 -0.002878 0.006700 -0.003680 -0.002610 -0.040640 -0.015967 0.004133 0.011834 1.925586 1.790169 -0.223415 0.009091 2.638474 -0.067221 1.348115 0.000000 43 H 0.413738 -3.190888 7.375945 0.177395 0.959615 0.71456049E+01 0.68705629E+02 1.664673 1.605075 -1.025921 2.414282 0.998100 3.361002 9.540646 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11.777240 8.757446 1.189391 0.047388 19.676569 -2.214324 6.897705 -0.000001 349 O 5.112911 -6.112589 10.893124 -0.495261 35.124977 0.53301979E+03 0.12789178E+05 8.566738 7.209842 0.124941 2.120432 0.993015 26.567178 69.824807 0.698019 0.365712 -1.133444 -0.017998 -0.043035 -0.008032 0.047333 -0.033239 -0.039205 -0.040371 -0.058433 0.035447 -0.080911 0.022565 0.058346 9.652908 7.505283 -0.557903 0.953472 14.515715 -0.939004 6.937728 -0.000000 350 O 2.530443 17.092831 7.957245 -0.490003 34.556029 0.51903577E+03 0.12369495E+05 8.468530 7.107732 0.231140 2.159099 0.992979 26.353601 68.998894 0.704134 0.365003 -1.134146 0.019830 0.040429 0.008691 0.045861 -0.035908 -0.035820 -0.036192 -0.060943 0.030347 -0.078594 0.023335 0.055259 9.572947 7.613540 -0.682046 0.956241 14.571769 -0.870497 6.533532 -0.000000 351 O 2.809253 11.766386 1.458995 -0.478654 39.630982 0.57000963E+03 0.13940791E+05 9.427771 7.521649 -0.063573 2.052065 0.994012 27.014290 72.234824 0.672861 0.372199 -1.125822 0.040290 0.048768 0.011873 0.064362 -0.011769 0.038719 0.019553 -0.104883 0.042686 -0.078940 0.023715 0.055226 11.403676 8.563209 -0.284992 -0.855772 11.353015 6.197135 14.294805 -0.000000 352 O 4.882422 -0.971835 17.322454 -0.500169 41.209328 0.59048684E+03 0.14564042E+05 9.665714 7.640058 -0.025043 2.055358 0.994455 27.446131 73.608287 0.669915 0.370693 -1.127394 -0.042911 -0.052861 -0.011478 0.069047 -0.014048 0.035061 0.028330 -0.115099 0.018502 -0.080099 0.012522 0.067577 11.778848 8.758654 -0.554140 -1.054439 12.011564 6.641726 14.566326 -0.000001 353 O 5.112911 1.618166 18.677693 -0.495286 35.125710 0.53302475E+03 0.12789303E+05 8.566811 7.209833 0.201808 2.145454 0.993275 26.567307 69.824741 0.698027 0.365708 -1.133449 -0.017999 0.014562 0.041281 0.047330 -0.017338 0.048394 0.025166 -0.084748 -0.043580 -0.080912 0.022576 0.058335 9.653058 7.505244 1.104640 0.006571 9.645620 3.751201 11.808310 -0.000000 354 O 2.530443 9.216611 0.049148 -0.490016 34.555263 0.51902994E+03 0.12369311E+05 8.468339 7.107638 0.231257 2.159134 0.992980 26.353659 68.998737 0.704147 0.364997 -1.134151 0.019822 -0.012690 -0.039328 0.045833 -0.013072 0.049018 0.024727 -0.080792 -0.029283 -0.078602 0.023346 0.055257 9.572669 7.613458 1.169166 0.112396 9.296695 3.915580 11.807852 -0.000000 355 O 12.628747 4.619667 10.919487 -0.478652 39.622724 0.56986591E+03 0.13936291E+05 9.426128 7.520434 -0.062212 2.052521 0.994033 27.011764 72.223710 0.672957 0.372173 -1.125851 -0.040255 0.014086 0.048179 0.064344 0.039431 -0.009204 0.003699 -0.064606 0.163441 -0.078948 0.023722 0.055226 11.401512 8.561714 -0.598568 0.674719 8.190880 -4.371326 17.451943 -0.000000 356 O 10.555578 6.256097 7.819594 -0.500095 41.202969 0.59038938E+03 0.14560953E+05 9.664610 7.639351 -0.024535 2.055553 0.994465 27.443856 73.599047 0.669961 0.370686 -1.127406 0.042957 -0.016510 -0.051490 0.069059 0.037384 -0.005326 0.006715 -0.054318 0.200856 -0.080097 0.012501 0.067596 11.777274 8.757464 -0.635737 1.006354 8.174769 -4.426270 18.399589 -0.000001 357 O 10.325089 6.377427 10.740219 -0.495259 35.124949 0.53301911E+03 0.12789159E+05 8.566738 7.209839 0.124947 2.120434 0.993015 26.567152 69.824754 0.698019 0.365712 -1.133443 0.017997 -0.028472 0.033253 0.047332 0.050572 -0.009183 0.015208 -0.014853 0.166193 -0.080911 0.022566 0.058345 9.652911 7.505285 -0.546781 -0.959888 8.019014 -2.811872 13.434434 -0.000000 358 O 12.907557 4.565742 8.006393 -0.490005 34.556147 0.51903764E+03 0.12369552E+05 8.468551 7.107744 0.231147 2.159100 0.992980 26.353645 68.999071 0.704133 0.365003 -1.134146 -0.019829 0.027742 -0.030667 0.045862 0.048974 -0.013188 0.011471 -0.018128 0.158798 -0.078594 0.023335 0.055259 9.572977 7.613558 -0.487107 -1.068785 7.789229 -3.045432 13.316144 -0.000000 359 O 12.628747 -3.725131 9.370105 -0.478653 39.622668 0.56986550E+03 0.13936275E+05 9.426109 7.520425 -0.062212 2.052521 0.994033 27.011762 72.223630 0.672958 0.372172 -1.125851 -0.040255 0.034681 -0.036290 0.064344 -0.027686 -0.029546 -0.023247 -0.098466 0.061862 -0.078948 0.023722 0.055226 11.401477 8.561695 0.883596 0.181018 18.922275 -1.824481 6.720460 -0.000000 360 O 10.555578 14.515768 9.502861 -0.500094 41.202844 0.59038776E+03 0.14560900E+05 9.664581 7.639335 -0.024537 2.055552 0.994465 27.443835 73.598908 0.669962 0.370685 -1.127406 0.042957 -0.036337 0.040042 0.069059 -0.023304 -0.029712 -0.035084 -0.103455 0.053448 -0.080097 0.012501 0.067596 11.777226 8.757439 1.189386 0.047388 19.676540 -2.214325 6.897698 -0.000001 361 O 10.325089 16.984439 7.937473 -0.495259 35.124887 0.53301817E+03 0.12789129E+05 8.566722 7.209830 0.124941 2.120432 0.993015 26.567140 69.824664 0.698020 0.365712 -1.133444 0.017998 0.043034 0.008031 0.047332 -0.033239 -0.039205 -0.040371 -0.058433 0.035448 -0.080911 0.022566 0.058345 9.652888 7.505271 -0.557901 0.953470 14.515681 -0.939002 6.937712 -0.000000 362 O 12.907557 -6.220981 10.873352 -0.490005 34.556123 0.51903749E+03 0.12369547E+05 8.468546 7.107745 0.231139 2.159098 0.992979 26.353641 68.999046 0.704133 0.365003 -1.134146 -0.019829 -0.040430 -0.008692 0.045862 -0.035908 -0.035819 -0.036192 -0.060943 0.030346 -0.078594 0.023335 0.055259 9.572967 7.613556 -0.682049 0.956243 14.571801 -0.870503 6.533544 -0.000000 363 O 12.628747 -0.894536 17.371602 -0.478652 39.622667 0.56986521E+03 0.13936269E+05 9.426116 7.520427 -0.062211 2.052522 0.994033 27.011752 72.223651 0.672957 0.372172 -1.125851 -0.040255 -0.048768 -0.011891 0.064344 -0.011745 0.038750 0.019549 -0.104874 0.042645 -0.078949 0.023723 0.055227 11.401484 8.561704 -0.285025 -0.855722 11.350983 6.195795 14.291767 -0.000000 364 O 10.555578 11.843685 1.508143 -0.500094 41.202875 0.59038794E+03 0.14560908E+05 9.664595 7.639341 -0.024529 2.055555 0.994465 27.443828 73.598948 0.669961 0.370685 -1.127406 0.042956 0.052847 0.011447 0.069058 -0.014079 0.035038 0.028369 -0.115086 0.018556 -0.080097 0.012501 0.067596 11.777242 8.757451 -0.553643 -1.053724 12.010107 6.640583 14.564169 -0.000001 365 O 10.325089 9.253684 0.152904 -0.495258 35.124959 0.53301929E+03 0.12789166E+05 8.566746 7.209844 0.124941 2.120433 0.993015 26.567142 69.824771 0.698018 0.365713 -1.133443 0.017997 -0.014562 -0.041283 0.047331 -0.017333 0.048388 0.025162 -0.084775 -0.043577 -0.080911 0.022566 0.058345 9.652916 7.505290 1.104684 0.006416 9.645442 3.750882 11.808018 -0.000000 366 O 12.907557 1.655239 18.781449 -0.490007 34.556224 0.51903883E+03 0.12369589E+05 8.468567 7.107753 0.231145 2.159100 0.992979 26.353666 68.999170 0.704133 0.365003 -1.134146 -0.019830 0.012688 0.039360 0.045863 -0.013066 0.049007 0.024721 -0.080811 -0.029260 -0.078594 0.023335 0.055258 9.572996 7.613572 1.169152 0.112545 9.297022 3.915954 11.808395 -0.000000 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 0.000067 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= 545036 The rms potential error without charges in kcal/mol is= 1.50807 The rms potential error with partial charges in kcal/mol is= 0.43869 The RRMSE value at monopole order= 0.29089 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.42614 The RRMSE value at monopole order with cloud penetration is= 0.28257 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.21337 The RRMSE value at dipole order= 0.14148 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.20351 The RRMSE value at dipole order with cloud penetration= 0.13495 ****************************************************** 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.