456 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 11.303100 0.000000 0.000000 }, { 0.000000 24.233400 0.000000 }, { 0.000000 -5.154012 35.708968 }] Mn 1.367562 3.685021 22.177055 1.104617 Mn 9.545807 4.497035 23.517212 1.055322 Mn 6.794859 14.804487 14.386786 1.018839 Mn 7.019112 12.817361 31.386397 1.104603 Mn 3.894257 12.005347 30.046240 1.055325 Mn 1.143309 6.851907 3.467698 1.018838 Mn 9.935538 15.394367 13.531913 1.104643 Mn 1.757293 14.582353 12.191756 1.055335 Mn 4.508241 4.274901 21.322182 1.018822 Mn 4.283988 6.262027 4.322571 1.104645 Mn 7.408843 7.074041 5.662728 1.055382 Mn 10.159791 12.227481 32.241270 1.018826 H 1.129180 4.592707 14.754946 0.095889 H 0.840951 6.110922 15.065614 0.097319 H 10.212351 6.811511 12.108911 0.093936 H 9.656238 6.502540 13.544412 0.089738 H 1.894400 6.614391 12.937359 0.098374 H 2.045861 5.108854 12.505281 0.090730 H 10.016807 4.063600 13.048057 0.089769 H 10.560486 4.501732 11.641124 0.086773 H 8.540622 4.283601 16.543965 0.128524 H 8.186835 4.168852 18.782917 0.111835 H 0.655580 5.269086 19.454246 0.115747 H 0.995803 5.420131 17.165301 0.128540 H 0.550461 10.137172 14.151464 0.132303 H 10.748118 12.130396 14.176460 0.113276 H 7.440831 10.319778 12.869512 0.118472 H 8.573401 8.287056 12.815949 0.127477 H 3.769584 5.955410 11.341168 0.123866 H 5.297763 6.419411 9.687843 0.112268 H 2.360087 7.539783 7.231066 0.116790 H 0.823996 7.098776 8.859395 0.133132 H 10.520925 1.796583 12.905221 0.098996 H 10.834021 2.037439 11.387590 0.080256 H 2.439209 1.968868 13.273023 0.088686 H 2.750044 0.436584 13.076624 0.097198 H 11.145987 -0.342191 11.151911 0.092258 H 0.013564 -0.596348 12.694538 0.094781 H 2.562413 0.833923 10.609134 0.098946 H 2.221059 2.346052 10.894806 0.092600 H 3.592125 1.763712 15.147744 0.127754 H 4.142586 2.475268 17.336704 0.114459 H 0.393348 1.830002 18.482962 0.117119 H 11.147117 1.039101 16.390416 0.134598 H 3.193126 21.123882 11.587560 0.131113 H 2.875509 18.863694 11.833952 0.112731 H 10.264345 19.428405 12.219609 0.115602 H 10.552574 21.673792 11.891086 0.124664 H 10.401113 2.424070 8.305906 0.127868 H 10.476843 4.003839 6.645439 0.116535 H 3.162607 4.130179 6.945394 0.115681 H 3.068792 2.640391 8.737984 0.128880 H 6.780730 17.063687 3.099538 0.095889 H 6.492501 15.545472 2.788870 0.097319 H 4.560801 14.844883 5.745573 0.093936 H 4.004688 15.153854 4.310072 0.089738 H 7.545950 15.042003 4.917125 0.098373 H 7.697411 16.547540 5.349203 0.090730 H 4.365257 17.592794 4.806427 0.089769 H 4.908936 17.154662 6.213360 0.086773 H 2.889072 17.372793 1.310519 0.128523 H 2.535285 12.333530 34.780535 0.111835 H 6.307130 11.233296 34.109206 0.115747 H 6.647353 16.236263 0.689183 0.128539 H 6.202011 11.519222 3.703020 0.132303 H 5.096568 9.525998 3.678024 0.113276 H 1.789281 11.336616 4.984972 0.118472 H 2.921851 13.369338 5.038535 0.127477 H 9.421134 15.700984 6.513316 0.123866 H 10.949313 15.236983 8.166641 0.112267 H 8.011637 14.116611 10.623418 0.116789 H 6.475546 14.557618 8.995089 0.133132 H 4.869375 19.859811 4.949263 0.098996 H 5.182471 19.618955 6.466894 0.080256 H 8.090759 19.687526 4.581461 0.088686 H 8.401594 21.219810 4.777860 0.097198 H 5.494437 21.998585 6.702573 0.092259 H 5.665114 22.252742 5.159946 0.094780 H 8.213963 20.822471 7.245350 0.098946 H 7.872609 19.310342 6.959678 0.092600 H 9.243675 19.892682 2.706740 0.127754 H 9.794136 19.181126 0.517780 0.114459 H 6.044898 14.672380 35.080490 0.117119 H 5.495567 20.617293 1.464068 0.134598 H 8.844676 0.532512 6.266924 0.131112 H 8.527059 2.792700 6.020532 0.112731 H 4.612795 2.227989 5.634875 0.115601 H 4.901024 -0.017398 5.963398 0.124664 H 4.749563 19.232324 9.548578 0.127868 H 4.825293 17.652555 11.209045 0.116535 H 8.814157 17.526215 10.909090 0.115680 H 8.720342 19.016003 9.116500 0.128880 H 10.173920 14.486681 20.954022 0.095889 H 10.462149 12.968466 20.643354 0.097319 H 1.090749 12.267877 23.600057 0.093935 H 1.646862 12.576848 22.164556 0.089738 H 9.408700 12.464997 22.771609 0.098374 H 9.257239 13.970534 23.203687 0.090730 H 1.286293 15.015788 22.660911 0.089769 H 0.742614 14.577656 24.067844 0.086773 H 2.762478 14.795787 19.165003 0.128524 H 3.116265 14.910536 16.926051 0.111835 H 10.647520 13.810302 16.254722 0.115747 H 10.307297 13.659257 18.543667 0.128540 H 10.752639 8.942216 21.557504 0.132303 H 0.554982 6.948992 21.532508 0.113276 H 3.862269 8.759610 22.839456 0.118472 H 2.729699 10.792332 22.893019 0.127476 H 7.533516 13.123978 24.367800 0.123865 H 6.005337 12.659977 26.021125 0.112266 H 8.943013 11.539605 28.477902 0.116788 H 10.479104 11.980612 26.849573 0.133131 H 0.782175 17.282805 22.803747 0.098996 H 0.469079 17.041949 24.321378 0.080256 H 8.863891 17.110520 22.435945 0.088686 H 8.553056 18.642804 22.632344 0.097198 H 0.157113 19.421579 24.557057 0.092258 H -0.013564 19.675736 23.014430 0.094781 H 8.740687 18.245465 25.099834 0.098946 H 9.082041 16.733336 24.814162 0.092600 H 7.710975 17.315676 20.561224 0.127754 H 7.160514 16.604120 18.372264 0.114459 H 10.909752 17.249386 17.226006 0.117120 H 0.155983 18.040287 19.318552 0.134598 H 8.109974 -2.044494 24.121408 0.131112 H 8.427591 0.215694 23.875016 0.112730 H 1.038755 -0.349017 23.489359 0.115602 H 0.750526 -2.594404 23.817882 0.124664 H 0.901987 16.655318 27.403062 0.127868 H 0.826257 15.075549 29.063529 0.116535 H 8.140493 14.949209 28.763574 0.115680 H 8.234308 16.438997 26.970984 0.128880 H 4.522370 2.015701 32.609430 0.095889 H 4.810599 3.533916 32.920098 0.097319 H 6.742299 4.234505 29.963395 0.093936 H 7.298412 3.925534 31.398896 0.089738 H 3.757150 4.037385 30.791843 0.098373 H 3.605689 2.531848 30.359765 0.090729 H 6.937843 1.486594 30.902541 0.089769 H 6.394164 1.924726 29.495608 0.086773 H 8.414028 1.706595 34.398449 0.128523 H 8.767815 6.745858 0.928433 0.111835 H 4.995970 7.846092 1.599762 0.115748 H 4.655747 2.843125 35.019785 0.128540 H 5.101089 7.560166 32.005948 0.132302 H 6.206532 9.553390 32.030944 0.113275 H 9.513819 7.742772 30.723996 0.118471 H 8.381249 5.710050 30.670433 0.127475 H 1.881966 3.378404 29.195652 0.123866 H 0.353787 3.842405 27.542327 0.112267 H 3.291463 4.962777 25.085550 0.116790 H 4.827554 4.521770 26.713879 0.133132 H 6.433725 -0.780423 30.759705 0.098996 H 6.120629 -0.539567 29.242074 0.080256 H 3.212341 -0.608138 31.127507 0.088686 H 2.901506 -2.140422 30.931108 0.097198 H 5.808663 -2.919197 29.006395 0.092259 H 5.637986 -3.173354 30.549022 0.094780 H 3.089137 -1.743083 28.463618 0.098946 H 3.430491 -0.230954 28.749290 0.092600 H 2.059425 -0.813294 33.002228 0.127754 H 1.508964 -0.101738 35.191188 0.114459 H 5.258202 4.407008 0.628478 0.117119 H 5.807533 -1.537905 34.244900 0.134598 H 2.458424 18.546876 29.442044 0.131112 H 2.776041 16.286688 29.688436 0.112730 H 6.690305 16.851399 30.074093 0.115601 H 6.402076 19.096786 29.745570 0.124663 H 6.553537 -0.152936 26.160390 0.127868 H 6.477807 1.426833 24.499923 0.116535 H 2.488943 1.553173 24.799878 0.115681 H 2.582758 0.063385 26.592468 0.128880 C 0.150331 5.550559 13.172324 0.084702 C 0.479251 5.306247 14.663531 -0.074839 C 10.459889 6.696791 13.038058 -0.080276 C 1.453579 5.876640 12.491354 -0.077173 C 10.813676 4.316167 12.557416 -0.081257 C 10.451977 4.886967 16.645021 0.285047 C 9.227851 4.496579 17.133520 -0.220164 C 9.022134 4.425553 18.465107 -0.076105 C 10.034892 4.724346 19.366759 -0.059967 C 11.260148 5.082044 18.869690 -0.060321 C 0.163895 5.168587 17.497751 -0.239431 C 9.781703 4.634609 20.811187 0.604590 C 10.314079 9.017241 13.482278 0.287747 C 10.960616 10.174281 13.894359 -0.226514 C 10.298254 11.357903 13.920784 -0.068811 C 8.973531 11.424809 13.574764 -0.046212 C 8.330385 10.276173 13.138044 -0.074340 C 9.007440 9.060427 13.099121 -0.254043 C 8.209442 12.688614 13.700460 0.588932 C 2.130634 6.473686 10.268828 0.282123 C 3.483615 6.270964 10.514863 -0.259986 C 4.391254 6.542838 9.521082 -0.074969 C 3.986603 7.002427 8.267697 -0.057381 C 2.646056 7.212524 8.054515 -0.065674 C 1.727114 6.948642 9.026513 -0.220594 C 4.976755 7.206029 7.176074 0.597656 C 11.210415 2.004645 12.269601 -0.089487 C 1.063622 1.048290 12.045349 0.086991 C 2.041340 1.084963 13.201605 -0.074076 C 0.480382 -0.338592 11.882516 -0.073780 C 1.840145 1.461681 10.776252 -0.073073 C 1.678510 1.288350 15.586965 0.285949 C 2.954630 1.750912 15.824072 -0.271250 C 3.273378 2.210081 17.142447 -0.086051 C 2.327308 2.261594 18.111946 -0.061908 C 1.043276 1.809495 17.819132 -0.072975 C 0.709835 1.330840 16.568604 -0.218647 C 2.633622 2.803725 19.459959 0.633597 C 1.229777 21.640166 11.737895 0.283140 C 2.336351 20.784055 11.708971 -0.231115 C 2.139677 19.430963 11.866090 -0.084544 C 0.903118 18.895210 12.068917 -0.060991 C 11.119990 19.765397 12.084272 -0.063399 C -0.009042 21.112454 11.901799 -0.251250 C 0.722268 17.447461 12.344590 0.617365 C 1.074925 2.387020 8.696919 0.283261 C 11.218327 2.787763 8.052729 -0.225814 C 11.264669 3.713628 7.044308 -0.080350 C 1.190216 4.221731 6.613301 -0.058457 C 2.339742 3.804849 7.234994 -0.060294 C 2.287747 2.897291 8.301264 -0.249948 C 1.239950 5.203586 5.519178 0.606464 C 5.801881 16.105835 4.682160 0.084701 C 6.130801 16.350147 3.190953 -0.074839 C 4.808339 14.959603 4.816426 -0.080276 C 7.105129 15.779754 5.363130 -0.077174 C 5.162126 17.340227 5.297068 -0.081258 C 4.800427 16.769427 1.209463 0.285052 C 3.576301 17.159815 0.720964 -0.220160 C 3.370584 12.076829 35.098345 -0.076104 C 4.383342 11.778036 34.196693 -0.059970 C 5.608598 11.420338 34.693762 -0.060321 C 5.815445 16.487807 0.356733 -0.239428 C 4.130153 11.867773 32.752265 0.604587 C 4.662529 12.639153 4.372206 0.287748 C 5.309066 11.482113 3.960125 -0.226513 C 4.646704 10.298491 3.933700 -0.068810 C 3.321981 10.231585 4.279720 -0.046212 C 2.678835 11.380221 4.716440 -0.074339 C 3.355890 12.595967 4.755363 -0.254042 C 2.557892 8.967780 4.154024 0.588931 C 7.782184 15.182708 7.585656 0.282121 C 9.135165 15.385430 7.339621 -0.259987 C 10.042804 15.113556 8.333402 -0.074970 C 9.638153 14.653967 9.586787 -0.057377 C 8.297606 14.443870 9.799969 -0.065673 C 7.378664 14.707752 8.827971 -0.220596 C 10.628305 14.450365 10.678410 0.597655 C 5.558865 19.651749 5.584883 -0.089488 C 6.715172 20.608104 5.809135 0.086991 C 7.692890 20.571431 4.652879 -0.074075 C 6.131932 21.994986 5.971968 -0.073780 C 7.491695 20.194713 7.078232 -0.073073 C 7.330060 20.368044 2.267519 0.285950 C 8.606180 19.905482 2.030412 -0.271248 C 8.924928 19.446313 0.712037 -0.086050 C 7.978858 14.240788 35.451506 -0.061909 C 6.694826 19.846899 0.035352 -0.072976 C 6.361385 20.325554 1.285880 -0.218646 C 8.285172 13.698657 34.103493 0.633593 C 6.881327 0.016228 6.116589 0.283142 C 7.987901 0.872339 6.145513 -0.231114 C 7.791227 2.225431 5.988394 -0.084542 C 6.554668 2.761184 5.785567 -0.060993 C 5.468440 1.890997 5.770212 -0.063399 C 5.642508 0.543940 5.952685 -0.251249 C 6.373818 4.208933 5.509894 0.617366 C 6.726475 19.269374 9.157565 0.283260 C 5.566777 18.868631 9.801755 -0.225815 C 5.613119 17.942766 10.810176 -0.080352 C 6.841766 17.434663 11.241183 -0.058457 C 7.991292 17.851545 10.619490 -0.060292 C 7.939297 18.759103 9.553220 -0.249948 C 6.891500 16.452808 12.335306 0.606465 C 11.152769 13.528829 22.536644 0.084701 C 10.823849 13.773141 21.045437 -0.074838 C 0.843211 12.382597 22.670910 -0.080277 C 9.849521 13.202748 23.217614 -0.077174 C 0.489424 14.763221 23.151552 -0.081257 C 0.851123 14.192421 19.063947 0.285048 C 2.075249 14.582809 18.575448 -0.220164 C 2.280966 14.653835 17.243861 -0.076105 C 1.268208 14.355042 16.342209 -0.059966 C 0.042952 13.997344 16.839278 -0.060319 C 11.139205 13.910801 18.211217 -0.239431 C 1.521397 14.444779 14.897781 0.604589 C 0.989021 10.062147 22.226690 0.287746 C 0.342484 8.905107 21.814609 -0.226512 C 1.004846 7.721485 21.788184 -0.068809 C 2.329569 7.654579 22.134204 -0.046210 C 2.972715 8.803215 22.570924 -0.074339 C 2.295660 10.018961 22.609847 -0.254043 C 3.093658 6.390774 22.008508 0.588931 C 9.172466 12.605702 25.440140 0.282125 C 7.819485 12.808424 25.194105 -0.259986 C 6.911846 12.536550 26.187886 -0.074966 C 7.316497 12.076961 27.441271 -0.057377 C 8.657044 11.866864 27.654453 -0.065671 C 9.575986 12.130746 26.682455 -0.220594 C 6.326345 11.873359 28.532894 0.597650 C 0.092685 17.074743 23.439367 -0.089487 C 10.239478 18.031098 23.663619 0.086992 C 9.261760 17.994425 22.507363 -0.074075 C 10.822718 19.417980 23.826452 -0.073780 C 9.462955 17.617707 24.932716 -0.073073 C 9.624590 17.791038 20.122003 0.285949 C 8.348470 17.328476 19.884896 -0.271250 C 8.029722 16.869307 18.566521 -0.086053 C 8.975792 16.817794 17.597022 -0.061909 C 10.259824 17.269893 17.889836 -0.072976 C 10.593265 17.748548 19.140364 -0.218647 C 8.669478 16.275663 16.249009 0.633597 C 10.073323 -2.560778 23.971073 0.283138 C 8.966749 -1.704667 23.999997 -0.231116 C 9.163423 -0.351575 23.842878 -0.084544 C 10.399982 0.184178 23.640051 -0.060988 C 0.183110 -0.686009 23.624696 -0.063401 C 0.009042 -2.033066 23.807169 -0.251251 C 10.580832 1.631927 23.364378 0.617364 C 10.228175 16.692368 27.012049 0.283263 C 0.084773 16.291625 27.656239 -0.225813 C 0.038431 15.365760 28.664660 -0.080351 C 10.112884 14.857657 29.095667 -0.058459 C 8.963358 15.274539 28.473974 -0.060293 C 9.015353 16.182097 27.407704 -0.249945 C 10.063150 13.875802 30.189790 0.606462 C 5.501219 2.973553 31.026808 0.084701 C 5.172299 2.729241 32.518015 -0.074839 C 6.494761 4.119785 30.892542 -0.080277 C 4.197971 3.299634 30.345838 -0.077174 C 6.140974 1.739161 30.411900 -0.081258 C 6.502673 2.309961 34.499505 0.285051 C 7.726799 1.919573 34.988004 -0.220162 C 7.932516 7.002559 0.610623 -0.076104 C 6.919758 7.301352 1.512275 -0.059969 C 5.694502 7.659050 1.015206 -0.060319 C 5.487655 2.591581 35.352235 -0.239429 C 7.172947 7.211615 2.956703 0.604591 C 6.640571 6.440235 31.336762 0.287750 C 5.994034 7.597275 31.748843 -0.226512 C 6.656396 8.780897 31.775268 -0.068810 C 7.981119 8.847803 31.429248 -0.046211 C 8.624265 7.699167 30.992528 -0.074334 C 7.947210 6.483421 30.953605 -0.254042 C 8.745208 10.111608 31.554944 0.588931 C 3.520916 3.896680 28.123312 0.282121 C 2.167935 3.693958 28.369347 -0.259988 C 1.260296 3.965832 27.375566 -0.074970 C 1.664947 4.425421 26.122181 -0.057376 C 3.005494 4.635518 25.908999 -0.065672 C 3.924436 4.371636 26.880997 -0.220596 C 0.674795 4.629023 25.030558 0.597655 C 5.744235 -0.572361 30.124085 -0.089487 C 4.587928 -1.528716 29.899833 0.086991 C 3.610210 -1.492043 31.056089 -0.074076 C 5.171168 -2.915598 29.737000 -0.073781 C 3.811405 -1.115325 28.630736 -0.073073 C 3.973040 -1.288656 33.441449 0.285950 C 2.696920 -0.826094 33.678556 -0.271249 C 2.378172 -0.366925 34.996931 -0.086052 C 3.324242 4.838600 0.257462 -0.061908 C 4.608274 4.386501 -0.035352 -0.072977 C 4.941715 -1.246166 34.423088 -0.218647 C 3.017928 5.380731 1.605475 0.633596 C 4.421773 19.063160 29.592379 0.283143 C 3.315199 18.207049 29.563455 -0.231114 C 3.511873 16.853957 29.720574 -0.084543 C 4.748432 16.318204 29.923401 -0.060992 C 5.834660 17.188391 29.938756 -0.063399 C 5.660592 18.535448 29.756283 -0.251248 C 4.929282 14.870455 30.199074 0.617359 C 4.576625 -0.189986 26.551403 0.283260 C 5.736323 0.210757 25.907213 -0.225815 C 5.689981 1.136622 24.898792 -0.080351 C 4.461334 1.644725 24.467785 -0.058456 C 3.311808 1.227843 25.089478 -0.060291 C 3.363803 0.320285 26.155748 -0.249947 C 4.411600 2.626580 23.373662 0.606464 O 0.457776 3.271410 12.586340 -0.207891 O 10.536750 4.943503 15.279510 -0.207704 O 11.064605 7.873123 13.522986 -0.197334 O 1.131440 6.236563 11.144412 -0.189602 O 10.780897 4.621647 21.624637 -0.620718 O 8.632177 4.589990 21.276474 -0.557745 O 7.041831 12.786280 13.260525 -0.558450 O 8.735036 13.674027 14.349649 -0.614786 O 6.214444 7.086279 7.428180 -0.581456 O 4.533673 7.493661 6.029459 -0.594751 O 1.274990 0.789909 14.382858 -0.207454 O 1.525919 -1.261379 11.615413 -0.204210 O 0.925724 1.466532 9.683201 -0.204749 O 1.712420 2.767620 20.321260 -0.577050 O 3.775235 3.248497 19.669214 -0.585323 O 1.733896 16.701877 12.256746 -0.574276 O 10.863409 17.047053 12.612050 -0.576216 O 2.330699 5.512764 5.005683 -0.582419 O 0.174068 5.719648 5.053176 -0.574257 O 6.109326 18.384984 5.268144 -0.207891 O 4.885200 16.712891 2.574974 -0.207703 O 5.413055 13.783271 4.331498 -0.197334 O 6.782990 15.419831 6.710072 -0.189603 O 5.129347 11.880735 31.938815 -0.620716 O 2.980627 11.912392 32.286978 -0.557747 O 1.390281 8.870114 4.593959 -0.558450 O 3.083486 7.982367 3.504835 -0.614786 O 0.562894 14.570115 10.426304 -0.581441 O 10.185223 14.162733 11.825025 -0.594750 O 6.926540 20.866485 3.471626 -0.207455 O 7.177469 22.917773 6.239071 -0.204209 O 6.577274 20.189862 8.171283 -0.204750 O 7.363970 13.734762 33.242192 -0.577048 O 9.426785 13.253885 33.894238 -0.585323 O 7.385446 4.954517 5.597738 -0.574297 O 5.211859 4.609341 5.242434 -0.576216 O 7.982249 16.143630 12.848801 -0.582418 O 5.825618 15.936746 12.801308 -0.574257 O 10.845324 15.807978 23.122628 -0.207891 O 0.766350 14.135885 20.429458 -0.207705 O 0.238495 11.206265 22.185982 -0.197334 O 10.171660 12.842825 24.564556 -0.189600 O 0.522203 14.457741 14.084331 -0.620734 O 2.670923 14.489398 14.432494 -0.557741 O 4.261269 6.293108 22.448443 -0.558456 O 2.568064 5.405361 21.359319 -0.614773 O 5.088656 11.993109 28.280788 -0.581454 O 6.769427 11.585727 29.679509 -0.594728 O 10.028110 18.289479 21.326110 -0.207454 O 9.777182 20.340767 24.093555 -0.204210 O 10.377376 17.612856 26.025767 -0.204750 O 9.590680 16.311768 15.387708 -0.577052 O 7.527865 15.830891 16.039754 -0.585325 O 9.569204 2.377511 23.452222 -0.574266 O 0.439691 2.032335 23.096918 -0.576215 O 8.972401 13.566624 30.703285 -0.582404 O 11.129032 13.359740 30.655792 -0.574263 O 5.193774 0.694404 30.440824 -0.207891 O 6.417900 2.366497 33.133994 -0.207704 O 5.890045 5.296117 31.377470 -0.197334 O 4.520110 3.659557 28.998896 -0.189601 O 6.173753 7.198653 3.770153 -0.620751 O 8.322473 7.166996 3.421990 -0.557748 O 9.912819 10.209274 31.115009 -0.558462 O 8.219614 11.097021 32.204133 -0.614769 O 10.740206 4.509273 25.282664 -0.581443 O 1.117877 4.916655 23.883943 -0.594741 O 4.376560 -1.787097 32.237342 -0.207454 O 4.125632 -3.838385 29.469897 -0.204208 O 4.725826 -1.110474 27.537685 -0.204749 O 3.939130 5.344626 2.466776 -0.577051 O 1.876315 5.825503 1.814730 -0.585327 O 3.917654 14.124871 30.111230 -0.574276 O 6.091241 14.470047 30.466534 -0.576205 O 3.320851 2.935758 22.860167 -0.582407 O 5.477482 3.142642 22.907660 -0.574261 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 Mn 1.367562 3.685021 22.177055 1.104617 125.678290 0.24197994E+04 0.82941218E+05 21.657473 17.139850 0.039572 1.818916 0.999936 52.437518 153.516282 0.392509 0.455267 -1.096442 0.004745 -0.003656 -0.005432 0.008087 -0.011508 0.059409 -0.001050 -0.107051 -0.052464 -0.092543 0.027990 0.064553 27.111296 27.787158 0.515351 0.401480 22.773358 -2.258819 30.773373 4.667870 2 Mn 9.545807 4.497035 23.517212 1.055322 137.486477 0.36888023E+04 0.13838742E+06 21.252419 19.448921 0.033804 1.820318 0.999761 52.593815 153.334920 0.424578 0.384536 -1.161112 -0.090524 -0.017666 0.030992 0.097299 0.022522 -0.082395 -0.017455 0.161420 -0.164898 -0.090941 -0.055417 0.146358 23.609969 23.388250 -1.343027 2.955959 20.323953 -0.648458 27.117702 4.814528 3 Mn 6.794859 14.804487 14.386786 1.018839 138.206732 0.36184551E+04 0.13510236E+06 21.153038 19.091628 0.122821 1.841980 0.999628 53.064040 154.359436 0.434283 0.377741 -1.166248 -0.077383 -0.009672 0.040659 0.087948 0.018156 -0.073206 -0.022330 0.054184 -0.024924 -0.065556 -0.028459 0.094015 23.851103 23.436026 -3.283307 1.683854 23.105316 -0.736392 25.011966 4.765140 4 Mn 7.019112 12.817361 31.386397 1.104603 125.678305 0.24198000E+04 0.82941323E+05 21.657544 17.139905 0.039545 1.818905 0.999936 52.437794 153.517626 0.392506 0.455270 -1.096439 0.004747 0.003655 0.005434 0.008088 0.011508 -0.059411 -0.001052 -0.107053 -0.052466 -0.092545 0.027991 0.064555 27.111392 27.787228 -0.515340 -0.401505 22.773439 -2.258833 30.773509 4.667886 5 Mn 3.894257 12.005347 30.046240 1.055325 137.484543 0.36887341E+04 0.13838415E+06 21.252157 19.448685 0.033840 1.820329 0.999761 52.593631 153.333710 0.424583 0.384534 -1.161114 -0.090521 0.017669 -0.030995 0.097298 -0.022525 0.082394 -0.017454 0.161410 -0.164877 -0.090934 -0.055417 0.146351 23.609676 23.387921 1.343003 -2.955914 20.323729 -0.648454 27.117377 4.814518 6 Mn 1.143309 6.851907 3.467698 1.018838 138.206925 0.36184606E+04 0.13510262E+06 21.153056 19.091641 0.122822 1.841979 0.999628 53.064082 154.359591 0.434282 0.377741 -1.166248 -0.077384 0.009673 -0.040661 0.087950 -0.018157 0.073207 -0.022332 0.054186 -0.024918 -0.065556 -0.028461 0.094017 23.851127 23.436049 3.283317 -1.683865 23.105341 -0.736400 25.011990 4.765147 7 Mn 9.935538 15.394367 13.531913 1.104643 125.677354 0.24197752E+04 0.82940139E+05 21.657332 17.139738 0.039586 1.818923 0.999936 52.437126 153.514630 0.392511 0.455265 -1.096443 -0.004746 0.003656 0.005432 0.008087 -0.011509 0.059412 -0.001051 -0.107055 -0.052466 -0.092547 0.027992 0.064555 27.111121 27.786957 0.515326 0.401518 22.773220 -2.258806 30.773185 4.667871 8 Mn 1.757293 14.582353 12.191756 1.055335 137.484981 0.36887518E+04 0.13838502E+06 21.252243 19.448769 0.033820 1.820324 0.999761 52.593596 153.333887 0.424581 0.384535 -1.161113 0.090529 0.017664 -0.030994 0.097304 0.022523 -0.082399 -0.017456 0.161422 -0.164896 -0.090943 -0.055418 0.146361 23.609764 23.388019 -1.343009 2.955898 20.323802 -0.648454 27.117471 4.814535 9 Mn 4.508241 4.274901 21.322182 1.018822 138.209145 0.36185330E+04 0.13510603E+06 21.153284 19.091834 0.122814 1.841974 0.999628 53.064532 154.361422 0.434280 0.377741 -1.166248 0.077374 0.009668 -0.040656 0.087938 0.018154 -0.073201 -0.022328 0.054180 -0.024919 -0.065551 -0.028457 0.094008 23.851399 23.436330 -3.283351 1.683898 23.105596 -0.736378 25.012271 4.765130 10 Mn 4.283988 6.262027 4.322571 1.104645 125.677043 0.24197680E+04 0.82939828E+05 21.657301 17.139716 0.039581 1.818922 0.999936 52.436986 153.514145 0.392511 0.455266 -1.096443 -0.004746 -0.003655 -0.005433 0.008087 0.011509 -0.059414 -0.001051 -0.107055 -0.052468 -0.092549 0.027993 0.064556 27.111078 27.786941 -0.515290 -0.401554 22.773172 -2.258798 30.773121 4.667877 11 Mn 7.408843 7.074041 5.662728 1.055382 137.482379 0.36886591E+04 0.13838060E+06 21.251910 19.448463 0.033849 1.820333 0.999761 52.593293 153.332235 0.424586 0.384533 -1.161115 0.090511 -0.017681 0.030985 0.097288 -0.022534 0.082381 -0.017460 0.161415 -0.164838 -0.090917 -0.055427 0.146344 23.609391 23.387585 1.342968 -2.955872 20.323503 -0.648446 27.117085 4.814537 12 Mn 10.159791 12.227481 32.241270 1.018826 138.208604 0.36185136E+04 0.13510509E+06 21.153209 19.091765 0.122822 1.841977 0.999628 53.064469 154.361020 0.434282 0.377740 -1.166248 0.077374 -0.009669 0.040654 0.087938 -0.018155 0.073199 -0.022328 0.054178 -0.024919 -0.065549 -0.028457 0.094006 23.851316 23.436229 3.283332 -1.683898 23.105522 -0.736371 25.012196 4.765132 13 H 1.129180 4.592707 14.754946 0.095889 1.222094 0.98559531E+01 0.10211399E+03 1.904580 1.844693 -1.127027 2.330906 0.994798 3.805581 11.006279 0.456603 1.294735 -0.705653 0.021411 -0.026004 0.002313 0.033764 0.001319 -0.006481 -0.008863 0.005916 -0.021594 -0.014101 0.002493 0.011608 1.940908 1.786604 -0.487655 -0.013087 2.195232 -0.076657 1.840889 0.000024 14 H 0.840951 6.110922 15.065614 0.097319 1.304225 0.10685854E+02 0.11135451E+03 1.891867 1.845119 -1.050182 2.366043 0.996433 3.610611 9.990555 0.491968 1.194733 -0.730440 0.012419 0.030223 0.014250 0.035647 0.006872 -0.004966 0.010359 0.011336 -0.011880 -0.017027 0.006139 0.010889 1.921694 1.529695 0.154604 0.034589 2.194765 0.149474 2.040623 0.000011 15 H 10.212351 6.811511 12.108911 0.093936 1.355081 0.11091410E+02 0.11665287E+03 1.936809 1.875465 -1.170803 2.307204 0.995529 3.684395 10.239247 0.489706 1.189220 -0.731342 -0.007112 0.005744 -0.033321 0.034553 0.008033 0.010403 -0.003748 -0.014417 0.013424 -0.018361 0.008219 0.010143 1.984559 1.670039 -0.188567 0.062564 1.877963 -0.002602 2.405676 0.000025 16 H 9.656238 6.502540 13.544412 0.089738 1.359011 0.11118177E+02 0.11695665E+03 1.938110 1.875428 -1.120422 2.326809 0.996133 3.689074 10.239432 0.490813 1.186310 -0.732092 -0.027995 -0.005128 0.020282 0.034949 0.006885 -0.004328 0.013081 0.007844 -0.006847 -0.018326 0.007007 0.011319 1.985057 2.080007 -0.021917 -0.385048 1.957740 -0.176993 1.917424 0.000028 17 H 1.894400 6.614391 12.937359 0.098374 1.367364 0.11227857E+02 0.11819254E+03 1.942829 1.885581 -1.020068 2.383053 0.996665 3.585423 9.898157 0.489991 1.187476 -0.733201 0.013350 0.027902 0.016203 0.034918 0.010312 0.008671 -0.003620 -0.011143 0.019090 -0.018405 0.007794 0.010611 1.975500 1.765646 0.226887 -0.032529 2.190027 0.327469 1.970828 0.000053 18 H 2.045861 5.108854 12.505281 0.090730 1.299767 0.10534106E+02 0.10995065E+03 1.913077 1.849810 -1.136673 2.317196 0.996060 3.770412 10.619707 0.481746 1.218114 -0.723145 0.019973 -0.027465 0.000231 0.033960 -0.013377 0.002661 0.000349 0.007330 0.024726 -0.018127 0.007045 0.011082 1.958043 1.845140 -0.304190 -0.197683 2.295360 -0.047140 1.733630 0.000034 19 H 10.016807 4.063600 13.048057 0.089769 1.349419 0.11076736E+02 0.11586700E+03 1.893542 1.845636 -1.015144 2.372153 0.997197 3.618917 9.864122 0.507746 1.153218 -0.740756 -0.023599 -0.010252 0.016691 0.030669 -0.002421 -0.001633 -0.007566 -0.000503 -0.041128 -0.016400 0.005949 0.010451 1.925909 2.026350 0.099826 -0.400925 1.804638 -0.006560 1.946740 -0.000004 20 H 10.560486 4.501732 11.641124 0.086773 1.336944 0.10932115E+02 0.11458067E+03 1.923028 1.867027 -0.980259 2.392985 0.997211 3.654150 10.142928 0.488732 1.195716 -0.730231 -0.004127 0.004662 -0.032537 0.033128 -0.009920 0.000656 0.004472 -0.001718 0.012189 -0.012738 0.003165 0.009572 1.964966 1.580075 -0.056707 0.148544 1.838578 -0.122882 2.476244 -0.000003 21 H 8.540622 4.283601 16.543965 0.128524 1.136323 0.81382087E+01 0.78548645E+02 1.667230 1.569191 -0.906612 2.455236 0.998866 3.157589 8.176612 0.559296 1.134630 -0.746289 -0.027413 -0.008635 -0.017870 0.033843 0.009935 0.002088 0.000430 0.026873 0.013742 -0.019003 0.004147 0.014857 1.699422 1.917663 0.157198 0.357394 1.330640 0.087194 1.849961 -0.000021 22 H 8.186835 4.168852 18.782917 0.111835 1.171721 0.82923823E+01 0.80978302E+02 1.743278 1.613618 -0.956427 2.424465 0.998374 3.315330 8.835282 0.532677 1.177479 -0.734244 -0.035262 -0.012759 0.010142 0.038847 0.010011 0.003398 -0.001808 0.024378 0.002509 -0.016660 0.000850 0.015811 1.816980 2.331102 0.262306 -0.361485 1.390490 -0.108478 1.729349 0.000334 23 H 0.655580 5.269086 19.454246 0.115747 1.050718 0.74087987E+01 0.72029322E+02 1.761493 1.630175 -1.196083 2.314487 0.995332 3.662449 10.523556 0.468374 1.345092 -0.693563 0.033262 0.006494 0.023123 0.041027 0.007555 -0.001760 0.001628 0.021420 0.004941 -0.014205 0.001789 0.012415 1.853142 1.872921 0.125045 0.526503 1.471724 0.176078 2.214781 -0.000263 24 H 0.995803 5.420131 17.165301 0.128540 1.087862 0.82222654E+01 0.80353511E+02 1.683782 1.629488 -0.869612 2.470010 0.999300 3.260575 8.774448 0.517548 1.210995 -0.727021 0.033421 0.008225 -0.005482 0.034852 0.011568 0.001554 0.001101 0.029834 0.011069 -0.020734 0.003456 0.017278 1.692175 1.831808 0.149155 -0.260631 1.388037 -0.115513 1.856680 -0.000061 25 H 0.550461 10.137172 14.151464 0.132303 1.145067 0.85007332E+01 0.83220393E+02 1.705478 1.630045 -0.879554 2.472758 0.999107 3.164951 8.343396 0.533775 1.172126 -0.737812 0.032242 0.002636 0.011467 0.034321 0.002049 0.009395 0.005222 0.005168 -0.045829 -0.019149 0.004433 0.014716 1.709206 2.090147 -0.079306 0.227519 1.626939 0.037837 1.410531 0.000023 26 H 10.748118 12.130396 14.176460 0.113276 1.016957 0.69268139E+01 0.66601702E+02 1.762733 1.603712 -1.219897 2.303966 0.994642 3.724401 10.843976 0.457513 1.392357 -0.683663 0.019207 0.031948 0.009760 0.038533 0.000907 0.009014 0.003903 0.007466 -0.030168 -0.014374 0.001519 0.012855 1.887102 1.598415 0.373080 0.172736 2.565042 0.325095 1.497849 -0.000278 27 H 7.440831 10.319778 12.869512 0.118472 1.187396 0.86896574E+01 0.85640983E+02 1.748703 1.647072 -0.970779 2.424023 0.998335 3.263485 8.665742 0.530852 1.170721 -0.737151 -0.038218 0.000837 -0.013793 0.040640 0.005244 0.009622 0.005576 0.008566 -0.033082 -0.015506 -0.001213 0.016719 1.783069 2.282454 -0.100843 0.273908 1.635840 0.014049 1.430911 -0.000008 28 H 8.573401 8.287056 12.815949 0.127477 1.089684 0.77400308E+01 0.74029726E+02 1.635233 1.537638 -0.996792 2.406052 0.998601 3.216725 8.386072 0.559044 1.145504 -0.741944 -0.021376 -0.024081 -0.012355 0.034489 0.004470 0.011307 0.007169 0.005184 -0.051494 -0.022160 0.003423 0.018737 1.692440 1.551685 0.132486 0.124873 2.201304 0.224625 1.324331 -0.000027 29 H 3.769584 5.955410 11.341168 0.123866 1.102900 0.80105247E+01 0.77140434E+02 1.635922 1.556670 -1.000553 2.402548 0.998451 3.230214 8.401046 0.560689 1.134392 -0.745078 0.016947 -0.010497 0.027770 0.034185 -0.004487 0.005428 -0.010188 0.030784 0.020537 -0.022549 0.004632 0.017917 1.663697 1.528040 -0.000120 0.023051 1.364489 -0.263671 2.098563 -0.000045 30 H 5.297763 6.419411 9.687843 0.112268 1.143110 0.82689400E+01 0.80245898E+02 1.676276 1.583441 -0.958341 2.424373 0.998332 3.248534 8.475280 0.555070 1.137065 -0.744803 0.039384 -0.003955 0.009475 0.040700 -0.004061 0.006697 -0.006687 0.023443 0.014166 -0.016363 0.000475 0.015887 1.714740 2.309146 -0.039879 0.068326 1.328547 -0.031355 1.506528 -0.000173 31 H 2.360087 7.539783 7.231066 0.116790 1.040192 0.75130132E+01 0.73198583E+02 1.749242 1.643508 -1.025310 2.399455 0.996960 3.562995 10.203372 0.466291 1.348220 -0.694102 -0.014716 0.015123 -0.035766 0.041526 -0.003109 0.005579 -0.007836 0.013705 0.006962 -0.012232 -0.000284 0.012516 1.814240 1.507185 -0.039956 0.090449 1.562040 -0.361397 2.373496 -0.000530 32 H 0.823996 7.098776 8.859395 0.133132 1.097814 0.81903173E+01 0.79838420E+02 1.689897 1.624840 -0.847870 2.489500 0.999366 3.183603 8.512830 0.519808 1.208793 -0.728491 -0.033031 0.007678 -0.011152 0.035699 -0.005140 0.003143 -0.008994 0.023487 0.012528 -0.018024 0.004059 0.013965 1.704014 2.147644 -0.125963 0.042488 1.409058 -0.047319 1.555340 0.000000 33 H 10.520925 1.796583 12.905221 0.098996 1.267653 0.10174321E+02 0.10418566E+03 1.828073 1.781992 -0.792857 2.487738 0.999036 3.421096 9.224881 0.511053 1.170408 -0.738053 -0.025637 0.001164 0.025061 0.035870 0.004808 -0.010055 0.008721 -0.003847 -0.000936 -0.016139 0.005121 0.011018 1.841244 1.808723 0.093471 -0.396904 1.746337 -0.084802 1.968672 -0.000006 34 H 10.834021 2.037439 11.387590 0.080256 1.331411 0.10839345E+02 0.11360375E+03 1.919662 1.856621 -1.127284 2.318639 0.996951 3.785352 10.578878 0.490052 1.192544 -0.729190 -0.004999 0.002639 -0.030147 0.030672 0.004940 0.006556 -0.007608 -0.011926 -0.015654 -0.014430 0.002209 0.012221 1.974969 1.633920 -0.068598 0.206250 1.757638 0.086047 2.533349 -0.000006 35 H 2.439209 1.968868 13.273023 0.088686 1.376572 0.11368699E+02 0.12058193E+03 1.961584 1.900148 -1.257220 2.256931 0.995060 3.839751 10.795515 0.484886 1.190955 -0.729425 0.012889 0.031090 0.000273 0.033657 0.012391 -0.008648 0.000678 -0.002075 0.006472 -0.016202 0.002061 0.014141 2.007425 1.651497 0.203557 0.129370 2.403864 0.099716 1.966914 0.000011 36 H 2.750044 0.436584 13.076624 0.097198 1.322831 0.10443463E+02 0.10770675E+03 1.887199 1.808020 -0.884991 2.445910 0.998357 3.460536 9.382958 0.505958 1.173798 -0.737077 0.024452 -0.027003 -0.003481 0.036595 -0.007409 -0.004834 -0.011565 0.004717 -0.001247 -0.016820 0.006056 0.010764 1.937832 1.890958 -0.467478 -0.061649 2.175781 0.224571 1.746759 0.000015 37 H 11.145987 -0.342191 11.151911 0.092258 1.354726 0.10959381E+02 0.11460649E+03 1.925084 1.856321 -0.965611 2.405891 0.996944 3.583635 9.842629 0.496743 1.179102 -0.734909 -0.020192 -0.000211 -0.028538 0.034960 -0.006370 0.004669 0.011526 0.008623 -0.000072 -0.016824 0.007177 0.009647 1.974121 1.803955 0.033919 0.435504 1.991804 -0.034805 2.126603 0.000019 38 H 0.013564 -0.596348 12.694538 0.094781 1.394754 0.11556173E+02 0.12268189E+03 1.966112 1.906625 -1.206838 2.288542 0.994865 3.730814 10.385581 0.489093 1.179635 -0.733497 -0.013990 -0.009035 0.030672 0.034902 -0.007066 -0.007308 -0.008832 0.009149 -0.008035 -0.016417 0.005861 0.010556 2.009864 1.647825 0.156740 -0.239298 2.167132 -0.064286 2.214635 0.000018 39 H 2.562413 0.833923 10.609134 0.098946 1.311430 0.10330205E+02 0.10616655E+03 1.866897 1.790486 -0.877401 2.449847 0.998234 3.457419 9.334520 0.512110 1.163762 -0.739232 0.024924 -0.025358 -0.008429 0.036542 -0.007261 0.001491 0.009575 0.015261 0.018090 -0.017388 0.006378 0.011010 1.919441 1.894218 -0.461947 -0.158105 2.159230 0.016681 1.704873 0.000008 40 H 2.221059 2.346052 10.894806 0.092600 1.277840 0.10441767E+02 0.10888465E+03 1.899866 1.848547 -1.155782 2.309333 0.995960 3.774788 10.670974 0.478625 1.227208 -0.720891 0.011815 0.031444 0.005415 0.034024 0.004242 0.012878 -0.001802 -0.001723 -0.012425 -0.015527 0.003306 0.012222 1.944367 1.575043 0.245739 -0.058338 2.390324 -0.019225 1.867734 0.000012 41 H 3.592125 1.763712 15.147744 0.127754 1.114382 0.80970005E+01 0.78236012E+02 1.653727 1.570545 -1.011584 2.400528 0.998398 3.226001 8.422925 0.554902 1.142372 -0.743267 0.029088 0.001693 -0.021451 0.036182 0.010336 -0.005653 0.007264 0.030990 0.014826 -0.023699 0.006488 0.017211 1.686981 1.717753 -0.005602 -0.290379 1.298777 0.085856 2.044412 0.000005 42 H 4.142586 2.475268 17.336704 0.114459 1.155557 0.83697937E+01 0.81614843E+02 1.699312 1.601523 -0.999303 2.405159 0.998131 3.280564 8.628896 0.546599 1.149167 -0.741527 0.038043 0.008043 0.008625 0.039829 0.004630 -0.005117 0.001404 0.030704 -0.002051 -0.016006 -0.001666 0.017672 1.730138 2.203028 0.213897 0.204611 1.378060 0.119511 1.609325 -0.000230 43 H 0.393348 1.830002 18.482962 0.117119 1.169229 0.86851910E+01 0.86163105E+02 1.770983 1.677748 -0.989620 2.414832 0.997970 3.373027 9.185644 0.507994 1.215361 -0.725395 -0.030481 -0.001960 0.028530 0.041796 0.007250 -0.009207 -0.001023 0.023895 -0.000857 -0.014040 -0.004528 0.018568 1.812948 1.790472 -0.021166 -0.421216 1.460023 0.095432 2.188350 -0.000148 44 H 11.147117 1.039101 16.390416 0.134598 1.119443 0.83546536E+01 0.81410627E+02 1.677819 1.614502 -0.885814 2.470424 0.999191 3.139779 8.249192 0.537246 1.169984 -0.738385 -0.033299 -0.010564 -0.002799 0.035046 0.007577 -0.003694 0.004606 0.025013 0.008835 -0.017546 0.003846 0.013701 1.670337 1.971678 0.254518 0.130840 1.476890 0.099577 1.562444 -0.000012 45 H 3.193126 21.123882 11.587560 0.131113 1.206229 0.87864808E+01 0.86958893E+02 1.779995 1.665910 -0.975745 2.426716 0.998161 3.260971 8.717589 0.522501 1.184458 -0.733961 0.033504 0.010135 -0.002485 0.035091 0.001643 -0.002480 -0.003109 0.007493 -0.052157 -0.017976 0.004876 0.013100 1.830471 2.323378 0.214600 -0.198352 1.766752 -0.023386 1.401284 0.000005 46 H 2.875509 18.863694 11.833952 0.112731 1.098066 0.75833142E+01 0.73453716E+02 1.755183 1.604098 -1.009536 2.401456 0.997333 3.501976 9.736325 0.496956 1.272430 -0.709986 0.030567 -0.022078 -0.000378 0.037708 -0.003635 -0.002641 0.000023 0.011993 -0.027747 -0.009620 -0.002324 0.011944 1.865897 2.304304 -0.517258 -0.167828 1.943046 0.027812 1.350341 0.000069 47 H 10.264345 19.428405 12.219609 0.115602 1.140457 0.81304276E+01 0.79326618E+02 1.737875 1.617313 -0.963179 2.424761 0.998239 3.345023 9.029055 0.520349 1.206440 -0.726850 -0.038200 -0.013031 0.008933 0.041339 -0.000469 -0.006290 -0.000863 0.015820 -0.038814 -0.014385 -0.001376 0.015762 1.809223 2.244757 0.470378 -0.028810 1.813362 -0.057911 1.369549 -0.000092 48 H 10.552574 21.673792 11.891086 0.124664 1.099537 0.79775309E+01 0.76770491E+02 1.638185 1.557234 -0.942224 2.431918 0.998740 3.211846 8.360040 0.558354 1.139910 -0.743913 -0.030668 0.014460 0.000435 0.033909 -0.002708 -0.003843 -0.004615 0.014265 -0.059879 -0.021339 0.003488 0.017850 1.670928 1.753127 -0.269771 0.040054 2.005598 0.001478 1.254060 0.000024 49 H 10.401113 2.424070 8.305906 0.127868 1.186447 0.86417987E+01 0.85721457E+02 1.799099 1.679768 -1.004104 2.410581 0.997916 3.365754 9.198890 0.504307 1.224407 -0.723240 -0.030629 -0.012078 0.003931 0.033158 0.001726 0.000657 -0.010252 0.015807 -0.015569 -0.015611 0.004905 0.010706 1.866440 2.345590 0.400440 -0.073431 1.617333 -0.151538 1.636398 -0.000004 50 H 10.476843 4.003839 6.645439 0.116535 1.101746 0.76888940E+01 0.74885620E+02 1.769849 1.624452 -1.106905 2.359528 0.996077 3.547590 9.955779 0.488642 1.287007 -0.706536 -0.033785 0.012029 -0.015738 0.039164 0.000023 0.002026 -0.005083 0.017380 -0.008951 -0.010657 0.000137 0.010520 1.870712 2.424679 -0.105503 0.433814 1.522273 -0.200415 1.665185 -0.000034 51 H 3.162607 4.130179 6.945394 0.115681 1.025955 0.73398239E+01 0.71481768E+02 1.760249 1.643706 -1.232204 2.299651 0.994602 3.722791 10.849121 0.455620 1.380364 -0.686296 0.035945 0.012779 -0.012977 0.040295 0.002770 0.003604 -0.008116 0.017192 -0.012996 -0.014358 0.002719 0.011639 1.842863 2.257558 0.270924 -0.400925 1.617833 -0.190677 1.653196 -0.000223 52 H 3.068792 2.640391 8.737984 0.128880 1.120473 0.85171462E+01 0.84051967E+02 1.721554 1.661875 -0.913124 2.451538 0.998973 3.317810 9.000199 0.510409 1.216001 -0.725579 0.031891 -0.007294 0.011880 0.034804 0.002435 0.004653 -0.014546 0.019718 -0.017622 -0.021676 0.007697 0.013979 1.732404 1.952598 -0.185023 0.178491 1.514011 -0.216726 1.730602 -0.000028 53 H 6.780730 17.063687 3.099538 0.095889 1.222096 0.98559699E+01 0.10211421E+03 1.904581 1.844694 -1.127028 2.330905 0.994798 3.805585 11.006293 0.456603 1.294735 -0.705653 0.021411 0.026004 -0.002313 0.033764 -0.001319 0.006481 -0.008863 0.005916 -0.021594 -0.014101 0.002493 0.011608 1.940910 1.786606 0.487655 0.013087 2.195234 -0.076657 1.840891 0.000024 54 H 6.492501 15.545472 2.788870 0.097319 1.304230 0.10685902E+02 0.11135516E+03 1.891873 1.845124 -1.050188 2.366040 0.996433 3.610618 9.990586 0.491967 1.194734 -0.730439 0.012419 -0.030223 -0.014251 0.035647 -0.006872 0.004966 0.010359 0.011337 -0.011880 -0.017027 0.006139 0.010889 1.921700 1.529699 -0.154604 -0.034589 2.194771 0.149474 2.040630 0.000011 55 H 4.560801 14.844883 5.745573 0.093936 1.355082 0.11091422E+02 0.11665303E+03 1.936811 1.875466 -1.170804 2.307203 0.995529 3.684397 10.239255 0.489705 1.189221 -0.731342 -0.007112 -0.005744 0.033321 0.034553 -0.008033 -0.010403 -0.003748 -0.014417 0.013424 -0.018361 0.008219 0.010143 1.984561 1.670040 0.188567 -0.062564 1.877964 -0.002602 2.405678 0.000025 56 H 4.004688 15.153854 4.310072 0.089738 1.359014 0.11118212E+02 0.11695712E+03 1.938114 1.875431 -1.120427 2.326806 0.996133 3.689079 10.239452 0.490813 1.186311 -0.732092 -0.027995 0.005128 -0.020282 0.034949 -0.006885 0.004328 0.013081 0.007844 -0.006847 -0.018326 0.007007 0.011319 1.985061 2.080011 0.021917 0.385049 1.957744 -0.176993 1.917428 0.000028 57 H 7.545950 15.042003 4.917125 0.098373 1.367364 0.11227863E+02 0.11819262E+03 1.942830 1.885582 -1.020070 2.383052 0.996665 3.585424 9.898160 0.489991 1.187476 -0.733201 0.013350 -0.027902 -0.016203 0.034918 -0.010312 -0.008671 -0.003620 -0.011143 0.019090 -0.018405 0.007794 0.010611 1.975501 1.765647 -0.226887 0.032529 2.190028 0.327469 1.970829 0.000053 58 H 7.697411 16.547540 5.349203 0.090730 1.299768 0.10534115E+02 0.10995077E+03 1.913077 1.849810 -1.136673 2.317196 0.996060 3.770414 10.619711 0.481746 1.218113 -0.723145 0.019973 0.027465 -0.000231 0.033960 0.013377 -0.002661 0.000349 0.007330 0.024726 -0.018127 0.007045 0.011082 1.958043 1.845140 0.304190 0.197683 2.295360 -0.047140 1.733630 0.000034 59 H 4.365257 17.592794 4.806427 0.089769 1.349420 0.11076751E+02 0.11586719E+03 1.893543 1.845637 -1.015148 2.372151 0.997197 3.618919 9.864128 0.507746 1.153218 -0.740757 -0.023599 0.010252 -0.016691 0.030669 0.002421 0.001633 -0.007566 -0.000503 -0.041128 -0.016400 0.005949 0.010451 1.925910 2.026351 -0.099826 0.400925 1.804639 -0.006560 1.946741 -0.000004 60 H 4.908936 17.154662 6.213360 0.086773 1.336945 0.10932117E+02 0.11458069E+03 1.923028 1.867026 -0.980260 2.392984 0.997211 3.654151 10.142929 0.488732 1.195716 -0.730231 -0.004127 -0.004662 0.032537 0.033128 0.009920 -0.000656 0.004472 -0.001717 0.012189 -0.012737 0.003165 0.009572 1.964966 1.580075 0.056707 -0.148543 1.838578 -0.122882 2.476244 -0.000003 61 H 2.889072 17.372793 1.310519 0.128523 1.136334 0.81383046E+01 0.78549787E+02 1.667239 1.569199 -0.906626 2.455227 0.998866 3.157607 8.176665 0.559296 1.134628 -0.746290 -0.027413 0.008634 0.017870 0.033843 -0.009935 -0.002088 0.000430 0.026874 0.013742 -0.019004 0.004147 0.014857 1.699430 1.917674 -0.157199 -0.357396 1.330646 0.087194 1.849971 -0.000021 62 H 2.535285 12.333530 34.780535 0.111835 1.171729 0.82924504E+01 0.80979112E+02 1.743283 1.613622 -0.956440 2.424458 0.998374 3.315343 8.835317 0.532677 1.177476 -0.734245 -0.035262 0.012759 -0.010142 0.038847 -0.010011 -0.003398 -0.001808 0.024378 0.002509 -0.016660 0.000850 0.015811 1.816986 2.331110 -0.262307 0.361487 1.390493 -0.108479 1.729354 0.000334 63 H 6.307130 11.233296 34.109206 0.115747 1.050720 0.74088097E+01 0.72029458E+02 1.761494 1.630176 -1.196088 2.314485 0.995332 3.662452 10.523568 0.468374 1.345092 -0.693563 0.033262 -0.006494 -0.023123 0.041027 -0.007555 0.001760 0.001628 0.021419 0.004942 -0.014205 0.001789 0.012415 1.853144 1.872923 -0.125045 -0.526504 1.471725 0.176078 2.214783 -0.000263 64 H 6.647353 16.236263 0.689183 0.128539 1.087870 0.82223355E+01 0.80354350E+02 1.683787 1.629493 -0.869622 2.470003 0.999300 3.260589 8.774488 0.517548 1.210992 -0.727022 0.033420 -0.008225 0.005482 0.034851 -0.011568 -0.001554 0.001101 0.029834 0.011069 -0.020734 0.003456 0.017278 1.692181 1.831814 -0.149155 0.260632 1.388041 -0.115514 1.856686 -0.000061 65 H 6.202011 11.519222 3.703020 0.132303 1.145069 0.85007582E+01 0.83220699E+02 1.705480 1.630047 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0.86162930E+02 1.770982 1.677747 -0.989614 2.414835 0.997970 3.373024 9.185636 0.507994 1.215362 -0.725395 0.030481 0.001960 -0.028530 0.041796 0.007250 -0.009207 -0.001023 0.023895 -0.000856 -0.014040 -0.004528 0.018567 1.812947 1.790470 -0.021166 -0.421216 1.460022 0.095432 2.188348 -0.000148 124 H 0.155983 18.040287 19.318552 0.134598 1.119443 0.83546524E+01 0.81410627E+02 1.677820 1.614503 -0.885811 2.470426 0.999191 3.139777 8.249192 0.537245 1.169986 -0.738384 0.033299 0.010565 0.002799 0.035047 0.007577 -0.003694 0.004606 0.025013 0.008835 -0.017547 0.003846 0.013701 1.670339 1.971680 0.254519 0.130840 1.476891 0.099577 1.562445 -0.000012 125 H 8.109974 -2.044494 24.121408 0.131112 1.206227 0.87864625E+01 0.86958667E+02 1.779993 1.665909 -0.975742 2.426718 0.998161 3.260968 8.717579 0.522501 1.184458 -0.733961 -0.033504 -0.010135 0.002485 0.035091 0.001643 -0.002480 -0.003109 0.007493 -0.052157 -0.017976 0.004876 0.013099 1.830470 2.323375 0.214600 -0.198352 1.766751 -0.023386 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1.732404 1.952598 0.185023 -0.178491 1.514011 -0.216725 1.730602 -0.000028 173 C 0.150331 5.550559 13.172324 0.084702 34.034028 0.41584771E+03 0.97176669E+04 9.937106 7.325823 -0.743124 1.799279 0.996296 26.763975 77.991310 0.541587 0.483960 -1.019769 0.000348 -0.001625 -0.003052 0.003475 0.000242 0.009237 0.000469 0.021530 -0.006613 -0.009703 -0.006746 0.016449 13.667386 9.563924 -1.366985 -3.158524 15.844236 -0.352147 15.593996 0.000028 174 C 0.479251 5.306247 14.663531 -0.074839 27.113369 0.38131687E+03 0.87648166E+04 8.162345 6.611019 -0.396417 1.876586 0.996678 28.773456 84.571285 0.619965 0.429816 -1.045063 -0.088101 -0.019910 0.007213 0.090610 0.024443 -0.039824 -0.012528 0.070646 -0.001294 -0.042740 -0.025728 0.068468 10.239139 6.608591 -0.157367 -2.181895 7.886388 -2.050591 16.222439 0.000011 175 C 10.459889 6.696791 13.038058 -0.080276 27.784414 0.36960185E+03 0.84291103E+04 8.268157 6.473095 -0.479449 1.844429 0.997190 28.814391 84.346371 0.631739 0.425129 -1.047982 0.063909 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8.995757 6.269127 0.031014 2.033506 0.999636 24.616878 68.636967 0.634108 0.437832 -1.050559 0.005035 -0.001137 -0.051334 0.051593 -0.002951 -0.022669 -0.011133 0.003764 0.105052 -0.029420 -0.015631 0.045051 11.965023 9.265905 1.337105 -2.776209 5.250184 -2.019645 21.378981 0.002026 179 C 9.227851 4.496579 17.133520 -0.220164 35.002178 0.42734843E+03 0.10002561E+05 9.217618 6.851051 0.045388 1.976430 0.999648 30.027377 86.095352 0.635351 0.411873 -1.067269 -0.011495 -0.007446 0.025892 0.029291 0.010608 0.026732 0.005805 0.025046 -0.004214 -0.022227 -0.014354 0.036581 11.053406 10.715431 1.647277 -2.643740 5.272761 -1.306388 17.172028 -0.000349 180 C 9.022134 4.425553 18.465107 -0.076105 33.179185 0.39850312E+03 0.91933702E+04 9.023353 6.707080 0.011464 1.977336 0.999703 28.830712 82.875466 0.627186 0.423318 -1.056809 0.024965 0.005102 -0.012162 0.028235 0.008722 -0.005944 -0.005410 0.021715 -0.074111 -0.026148 -0.001191 0.027339 10.802923 10.259796 1.340263 -0.329455 4.969062 -0.656154 17.179912 0.002354 181 C 10.034892 4.724346 19.366759 -0.059967 37.805756 0.43339915E+03 0.10117893E+05 9.757282 6.905216 0.031247 2.017410 0.999296 27.355617 76.785195 0.635926 0.412570 -1.073356 0.004700 -0.006849 -0.043624 0.044408 -0.001069 0.004722 -0.002122 0.023561 0.011318 -0.013932 0.001326 0.012607 12.521350 10.181620 1.260303 -0.584635 5.356288 -1.038019 22.026143 -0.003605 182 C 11.260148 5.082044 18.869690 -0.060321 34.051719 0.42790373E+03 0.10094495E+05 9.404789 7.085773 -0.203176 1.918614 0.998972 29.258378 86.316447 0.590076 0.440007 -1.041913 -0.003088 -0.014461 -0.036891 0.039744 0.002278 0.014878 0.008471 0.005693 -0.057380 -0.026552 0.006063 0.020489 11.498084 9.389667 1.057361 -0.455025 5.538792 -0.629479 19.565793 0.002208 183 C 0.163895 5.168587 17.497751 -0.239431 34.804662 0.45455523E+03 0.10833643E+05 9.316633 7.134124 0.034116 1.977735 0.999548 30.633847 89.407634 0.612058 0.419881 -1.059316 0.014651 -0.007965 0.053899 0.056420 0.016446 -0.011523 -0.009280 0.055387 -0.006623 -0.032376 -0.005579 0.037955 11.377993 8.184309 0.716655 0.145520 5.379697 -0.938931 20.569974 -0.000598 184 C 9.781703 4.634609 20.811187 0.604590 25.536010 0.24876039E+03 0.51475889E+04 8.021805 5.601323 -0.008276 2.053765 0.999666 22.288364 62.505149 0.625824 0.472967 -1.018622 0.005424 -0.014772 0.061670 0.063646 0.011728 0.022457 0.011228 -0.139672 -0.261367 -0.094751 -0.020480 0.115231 10.194799 9.901862 0.160480 -0.296113 4.558133 -1.254095 16.124401 0.014095 185 C 10.314079 9.017241 13.482278 0.287747 33.542985 0.33815583E+03 0.74535410E+04 9.275617 6.253584 0.016970 2.027845 0.999505 24.521898 67.888449 0.640749 0.433683 -1.055209 0.027281 -0.041502 0.001222 0.049681 -0.021600 -0.005639 0.007419 -0.059076 -0.059024 -0.028033 -0.019552 0.047585 12.802182 9.566201 -4.257611 0.696079 23.439477 2.134062 5.400869 0.002884 186 C 10.960616 10.174281 13.894359 -0.226514 37.326160 0.43322008E+03 0.10175901E+05 9.653396 6.883171 0.080943 1.986639 0.999680 30.173471 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-0.074340 34.627192 0.40999167E+03 0.95185550E+04 9.302900 6.796646 -0.017963 1.966704 0.999620 28.988428 83.384340 0.624402 0.422518 -1.058119 0.029644 -0.021300 -0.004933 0.036835 0.008100 0.015502 -0.001341 0.042626 -0.007025 -0.022720 -0.008106 0.030826 11.429860 9.989725 -2.593234 1.174266 18.845061 1.684902 5.454795 0.004294 190 C 9.007440 9.060427 13.099121 -0.254043 36.287036 0.45820682E+03 0.10905447E+05 9.475040 7.099107 0.067604 1.978351 0.999813 30.762469 88.730790 0.623946 0.412456 -1.067671 -0.035538 0.034916 -0.006169 0.050201 0.017601 0.020184 0.015101 -0.025322 -0.094232 -0.041384 -0.002993 0.044378 11.542135 10.965765 -4.453241 1.104570 18.276613 1.084082 5.384027 -0.000537 191 C 8.209442 12.688614 13.700460 0.588932 25.666057 0.26795353E+03 0.56490956E+04 8.092779 5.825998 -0.137669 2.001789 0.999522 22.892495 64.813899 0.611609 0.475021 -1.017456 -0.014911 0.060959 0.003018 0.062828 0.047364 -0.028606 -0.039582 0.023619 0.211392 -0.085426 -0.012228 0.097654 10.214378 9.316456 -3.137791 1.102735 15.769576 1.640693 5.557101 0.021520 192 C 2.130634 6.473686 10.268828 0.282123 32.121279 0.34589127E+03 0.76798531E+04 9.027319 6.357025 0.020069 2.030222 0.999636 24.778344 69.218650 0.629641 0.438126 -1.050800 -0.033211 -0.008887 0.032136 0.047060 0.008062 -0.027525 -0.009517 0.014948 0.080764 -0.024828 -0.019995 0.044822 11.839320 12.040006 1.020149 -6.081909 5.621897 -3.103334 17.856059 0.004553 193 C 3.483615 6.270964 10.514863 -0.259986 35.218627 0.47019677E+03 0.11266995E+05 9.256017 7.194310 0.068253 1.974401 0.999829 31.136392 90.210792 0.619224 0.412791 -1.067105 0.037920 0.006682 -0.022464 0.044579 -0.010808 0.016551 -0.028464 0.039622 0.096370 -0.046654 -0.003782 0.050437 10.846264 13.292337 0.905969 -4.791342 5.501265 -2.141156 13.745190 -0.001015 194 C 4.391254 6.542838 9.521082 -0.074969 32.994733 0.41226430E+03 0.95850292E+04 8.985820 6.822092 -0.032350 1.959674 0.999626 29.099635 83.777736 0.622297 0.423341 -1.057552 -0.031022 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9.336022 7.059550 0.024367 1.971941 0.999449 30.373204 88.213375 0.618388 0.417511 -1.061656 0.008346 0.003288 -0.035377 0.036496 -0.009506 0.010164 -0.002368 0.048629 -0.057445 -0.021106 -0.016491 0.037597 11.325099 11.032437 0.519298 -4.293652 6.005992 -2.810322 16.936870 -0.001350 198 C 4.976755 7.206029 7.176074 0.597656 24.622788 0.26197973E+03 0.54974441E+04 7.871268 5.771010 -0.081874 2.020995 0.999635 22.807710 64.628012 0.612274 0.476724 -1.015559 0.047915 0.014233 -0.042545 0.065639 -0.007444 0.034974 0.017892 -0.149370 -0.164319 -0.087973 -0.016198 0.104171 9.691675 11.259192 0.271111 -3.250972 4.796343 -1.295359 13.019489 0.028356 199 C 11.210415 2.004645 12.269601 -0.089487 25.046143 0.35616161E+03 0.80405898E+04 7.596221 6.304242 -0.308637 1.895751 0.997905 28.626447 83.131052 0.648359 0.418456 -1.053069 0.055833 0.045429 0.024778 0.076126 0.010658 0.000215 0.022271 -0.060684 -0.112596 -0.043095 -0.013005 0.056100 9.066781 6.271716 -1.725724 -0.634412 13.161541 1.924151 7.767086 0.000004 200 C 1.063622 1.048290 12.045349 0.086991 33.762603 0.42469060E+03 0.99669985E+04 9.781975 7.319097 -0.747130 1.796484 0.996507 26.756495 77.890260 0.551748 0.473014 -1.026612 -0.002993 0.001488 -0.004156 0.005333 0.002462 0.003949 -0.004027 0.022327 -0.025028 -0.012514 -0.003605 0.016119 13.231516 7.742603 -0.618806 0.505567 17.490472 0.296985 14.461472 0.000068 201 C 2.041340 1.084963 13.201605 -0.074076 26.416457 0.37320224E+03 0.85228520E+04 7.942915 6.504898 -0.433913 1.860901 0.996953 28.694250 83.762117 0.630808 0.425175 -1.049063 -0.068558 -0.029490 0.051592 0.090728 0.015049 -0.033094 -0.025602 0.029382 0.130688 -0.045046 -0.023241 0.068287 9.561479 6.333935 -0.311932 1.254295 7.812493 1.305014 14.538008 0.000040 202 C 0.480382 -0.338592 11.882516 -0.073780 28.551045 0.36407026E+03 0.82693112E+04 8.448071 6.431390 -0.427622 1.869336 0.996470 28.500334 83.178827 0.632945 0.426045 -1.047723 0.086863 -0.025068 -0.019395 0.092464 -0.041783 -0.005301 0.010039 0.001677 -0.082135 -0.031882 -0.024988 0.056870 11.419484 6.244107 0.020288 0.258325 20.592271 1.248950 7.422075 0.000024 203 C 1.840145 1.461681 10.776252 -0.073073 26.577964 0.37516072E+03 0.85719071E+04 7.986994 6.537392 -0.409172 1.874108 0.996442 28.460022 82.881595 0.627513 0.427192 -1.048665 -0.077327 -0.016569 -0.043017 0.090024 0.002049 0.040232 -0.000659 0.041580 0.093048 -0.036636 -0.023757 0.060393 9.619927 6.238374 -0.262272 -0.544388 8.874296 -2.905330 13.747111 0.000062 204 C 1.678510 1.288350 15.586965 0.285949 31.181877 0.34374089E+03 0.76193502E+04 8.831095 6.331041 0.029525 2.031825 0.999709 24.778099 69.134362 0.631930 0.437271 -1.051433 -0.013211 -0.025405 -0.040663 0.049733 0.000030 0.008329 0.016262 -0.005617 0.128003 -0.026145 -0.021488 0.047633 11.340943 8.032396 0.953967 0.550380 5.953041 3.863114 20.037392 0.001949 205 C 2.954630 1.750912 15.824072 -0.271250 36.403088 0.49037424E+03 0.11865495E+05 9.477232 7.347297 0.103074 1.980892 0.999852 31.477282 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32.312120 0.42407553E+03 0.99588274E+04 8.965736 6.989274 -0.116508 1.935140 0.999600 29.404676 85.904029 0.603794 0.431969 -1.049134 0.016374 -0.007606 -0.024079 0.030096 -0.001895 -0.021552 -0.016864 0.022202 -0.019696 -0.030708 0.001185 0.029523 10.491768 8.805676 1.280642 1.271908 6.362512 3.597906 16.307117 0.001920 209 C 0.709835 1.330840 16.568604 -0.218647 34.414159 0.44008088E+03 0.10381549E+05 9.157764 6.975332 0.154362 2.013515 0.999719 30.142875 86.904625 0.626250 0.414599 -1.064988 -0.006351 0.005596 0.029152 0.030355 0.012724 0.009197 0.003175 0.038728 -0.048116 -0.018017 -0.015096 0.033113 10.887929 8.345555 0.929184 -0.437966 6.388310 3.520363 17.929921 -0.000428 210 C 2.633622 2.803725 19.459959 0.633597 24.127722 0.24286903E+03 0.49925234E+04 7.776834 5.560869 -0.085875 2.036739 0.999534 21.861638 60.980822 0.624042 0.477468 -1.016851 0.020864 0.022784 0.066202 0.073055 -0.041243 0.003914 -0.050768 -0.095306 -0.157812 -0.072845 -0.031842 0.104687 9.812348 8.380196 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0.000135 -0.017217 0.002646 0.014571 12.237194 12.028049 2.135299 -1.314652 11.138465 -7.147023 13.545067 -0.000979 222 C 2.339742 3.804849 7.234994 -0.060294 32.976866 0.43882245E+03 0.10415953E+05 9.178028 7.171808 -0.228981 1.908061 0.998883 29.466571 87.156453 0.587078 0.439541 -1.042342 -0.016114 -0.022199 0.025530 0.037473 0.009009 -0.008393 0.011250 0.015537 -0.002786 -0.020958 0.007360 0.013598 10.628504 10.661848 0.640066 -0.660543 9.438295 -5.353935 11.785369 0.002701 223 C 2.287747 2.897291 8.301264 -0.249948 34.724144 0.46941185E+03 0.11253330E+05 9.193863 7.192939 0.144365 2.006402 0.999769 30.849194 89.654985 0.618143 0.413323 -1.065828 0.020468 0.032650 -0.033889 0.051317 -0.018563 0.018971 -0.023183 0.027443 -0.039832 -0.033677 -0.009842 0.043519 10.650840 10.032845 1.536684 -1.876540 9.481835 -5.726063 12.437840 -0.000518 224 C 1.239950 5.203586 5.519178 0.606464 24.742345 0.24614724E+03 0.50784986E+04 7.846748 5.569941 -0.001572 2.058497 0.999669 22.160133 61.990559 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27.784424 0.36960193E+03 0.84291137E+04 8.268162 6.473098 -0.479452 1.844427 0.997190 28.814407 84.346460 0.631738 0.425130 -1.047982 0.063909 -0.047413 -0.038201 0.088270 -0.024584 -0.015333 0.028083 -0.050605 -0.075250 -0.037773 -0.021980 0.059754 10.631428 7.709040 3.663465 0.797031 16.722367 0.746090 7.462877 0.000025 228 C 7.105129 15.779754 5.363130 -0.077174 26.893955 0.37034198E+03 0.84583738E+04 8.098237 6.505030 -0.475184 1.848538 0.996984 28.823541 84.701574 0.625886 0.428476 -1.044921 -0.052954 -0.013624 0.071046 0.089651 -0.001289 -0.014964 -0.026988 0.018489 0.182050 -0.047371 -0.022339 0.069710 10.104037 8.814885 -0.672471 4.563668 7.913740 -1.333746 13.583487 0.000032 229 C 5.162126 17.340227 5.297068 -0.081258 25.380808 0.35641651E+03 0.80500653E+04 7.683361 6.318157 -0.370681 1.881367 0.997270 28.525141 82.932759 0.645669 0.420005 -1.051799 0.070299 0.031130 -0.015428 0.078416 0.026320 -0.005397 0.008508 -0.039672 -0.102958 -0.037982 -0.012460 0.050441 9.228856 6.149486 0.940140 0.521010 13.710205 1.846616 7.826877 0.000006 230 C 4.800427 16.769427 1.209463 0.285052 31.965858 0.33661919E+03 0.74263357E+04 8.995784 6.269142 0.031001 2.033501 0.999636 24.616924 68.637201 0.634106 0.437833 -1.050558 0.005035 0.001136 0.051334 0.051592 0.002952 0.022669 -0.011133 0.003764 0.105053 -0.029421 -0.015631 0.045052 11.965066 9.265935 -1.337110 2.776225 5.250199 -2.019657 21.379065 0.002025 231 C 3.576301 17.159815 0.720964 -0.220160 35.002303 0.42734996E+03 0.10002607E+05 9.217638 6.851061 0.045378 1.976425 0.999648 30.027460 86.095667 0.635350 0.411873 -1.067269 -0.011495 0.007444 -0.025891 0.029290 -0.010609 -0.026732 0.005806 0.025048 -0.004212 -0.022227 -0.014356 0.036582 11.053434 10.715456 -1.647282 2.643747 5.272770 -1.306392 17.172074 -0.000348 232 C 3.370584 12.076829 35.098345 -0.076104 33.179290 0.39850437E+03 0.91934072E+04 9.023371 6.707089 0.011453 1.977331 0.999703 28.830782 82.875732 0.627186 0.423318 -1.056809 0.024965 -0.005104 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-0.005188 -0.010716 -0.000972 0.011688 12.933192 11.106486 4.070153 -1.063491 21.957456 1.881340 5.735633 -0.003542 241 C 2.678835 11.380221 4.716440 -0.074339 34.627203 0.40999180E+03 0.95185588E+04 9.302901 6.796646 -0.017965 1.966704 0.999620 28.988436 83.384366 0.624402 0.422518 -1.058119 0.029644 0.021299 0.004934 0.036835 -0.008100 -0.015502 -0.001342 0.042626 -0.007025 -0.022720 -0.008106 0.030826 11.429862 9.989727 2.593236 -1.174266 18.845064 1.684902 5.454795 0.004293 242 C 3.355890 12.595967 4.755363 -0.254042 36.287068 0.45820725E+03 0.10905460E+05 9.475045 7.099110 0.067605 1.978350 0.999813 30.762490 88.730869 0.623946 0.412456 -1.067671 -0.035538 -0.034916 0.006170 0.050201 -0.017601 -0.020184 0.015101 -0.025322 -0.094232 -0.041385 -0.002993 0.044378 11.542142 10.965772 4.453245 -1.104571 18.276626 1.084082 5.384029 -0.000537 243 C 2.557892 8.967780 4.154024 0.588931 25.666076 0.26795373E+03 0.56491004E+04 8.092781 5.825999 -0.137669 2.001788 0.999522 22.892503 64.813912 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32.518015 -0.074839 27.113392 0.38131721E+03 0.87648273E+04 8.162351 6.611023 -0.396422 1.876584 0.996678 28.773483 84.571413 0.619965 0.429816 -1.045063 0.088101 -0.019910 0.007214 0.090610 -0.024443 0.039824 -0.012528 0.070646 -0.001293 -0.042741 -0.025727 0.068468 10.239149 6.608595 0.157366 2.181897 7.886401 -2.050596 16.222450 0.000012 331 C 6.494761 4.119785 30.892542 -0.080277 27.784465 0.36960234E+03 0.84291261E+04 8.268174 6.473103 -0.479455 1.844426 0.997190 28.814427 84.346552 0.631737 0.425130 -1.047982 -0.063909 0.047413 0.038201 0.088270 -0.024584 -0.015332 0.028083 -0.050605 -0.075251 -0.037773 -0.021980 0.059753 10.631453 7.709051 3.663480 0.797033 16.722425 0.746096 7.462882 0.000025 332 C 4.197971 3.299634 30.345838 -0.077174 26.893962 0.37034217E+03 0.84583788E+04 8.098238 6.505031 -0.475185 1.848537 0.996984 28.823545 84.701584 0.625886 0.428476 -1.044921 0.052955 0.013624 -0.071046 0.089651 -0.001289 -0.014964 -0.026988 0.018489 0.182050 -0.047370 -0.022339 0.069710 10.104037 8.814886 -0.672467 4.563666 7.913742 -1.333742 13.583482 0.000032 333 C 6.140974 1.739161 30.411900 -0.081258 25.380805 0.35641641E+03 0.80500622E+04 7.683360 6.318156 -0.370681 1.881367 0.997270 28.525132 82.932722 0.645670 0.420005 -1.051799 -0.070300 -0.031130 0.015428 0.078416 0.026320 -0.005397 0.008508 -0.039672 -0.102958 -0.037982 -0.012460 0.050441 9.228858 6.149484 0.940141 0.521009 13.710216 1.846618 7.826874 0.000005 334 C 6.502673 2.309961 34.499505 0.285051 31.965797 0.33661867E+03 0.74263204E+04 8.995769 6.269135 0.031005 2.033503 0.999636 24.616900 68.637084 0.634107 0.437833 -1.050559 -0.005035 -0.001137 -0.051334 0.051593 0.002951 0.022669 -0.011133 0.003764 0.105053 -0.029420 -0.015631 0.045051 11.965040 9.265916 -1.337107 2.776215 5.250192 -2.019654 21.379011 0.002025 335 C 7.726799 1.919573 34.988004 -0.220162 35.002259 0.42734956E+03 0.10002594E+05 9.217627 6.851057 0.045381 1.976426 0.999648 30.027438 86.095547 0.635351 0.411873 -1.067269 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0.10094458E+05 9.404767 7.085758 -0.203164 1.918618 0.998972 29.258327 86.316183 0.590077 0.440006 -1.041913 0.003089 -0.014461 -0.036891 0.039744 -0.002278 -0.014879 0.008471 0.005693 -0.057379 -0.026552 0.006063 0.020489 11.498057 9.389637 -1.057357 0.455022 5.538781 -0.629481 19.565753 0.002207 339 C 5.487655 2.591581 35.352235 -0.239429 34.804675 0.45455553E+03 0.10833652E+05 9.316633 7.134124 0.034117 1.977735 0.999548 30.633864 89.407670 0.612058 0.419880 -1.059316 -0.014650 -0.007966 0.053899 0.056419 -0.016446 0.011523 -0.009280 0.055388 -0.006621 -0.032377 -0.005579 0.037955 11.377991 8.184307 -0.716654 -0.145522 5.379697 -0.938935 20.569969 -0.000597 340 C 7.172947 7.211615 2.956703 0.604591 25.535749 0.24875752E+03 0.51475150E+04 8.021754 5.601291 -0.008263 2.053773 0.999666 22.288241 62.504723 0.625826 0.472968 -1.018622 -0.005424 -0.014772 0.061671 0.063647 -0.011728 -0.022457 0.011227 -0.139675 -0.261373 -0.094754 -0.020480 0.115233 10.194729 9.901801 -0.160479 0.296115 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2.167935 3.693958 28.369347 -0.259988 35.218629 0.47019682E+03 0.11266995E+05 9.256016 7.194311 0.068251 1.974401 0.999829 31.136388 90.210759 0.619224 0.412791 -1.067105 -0.037921 0.006682 -0.022464 0.044579 0.010808 -0.016552 -0.028464 0.039621 0.096370 -0.046654 -0.003783 0.050437 10.846264 13.292344 -0.905969 4.791346 5.501264 -2.141153 13.745183 -0.001018 350 C 1.260296 3.965832 27.375566 -0.074970 32.994789 0.41226513E+03 0.95850544E+04 8.985831 6.822100 -0.032352 1.959673 0.999626 29.099675 83.777907 0.622296 0.423342 -1.057552 0.031022 0.000019 0.008928 0.032281 0.010484 -0.018237 0.005256 0.031798 -0.046462 -0.026965 -0.005425 0.032390 10.591787 11.759489 -0.790117 3.637720 5.347517 -2.264135 14.668355 0.005273 351 C 1.664947 4.425421 26.122181 -0.057376 36.943872 0.44345478E+03 0.10415604E+05 9.643416 6.999774 0.026842 2.013902 0.999280 27.569616 77.704225 0.629392 0.414333 -1.071860 0.034920 -0.007949 0.030374 0.046959 -0.000074 -0.009423 -0.009726 0.020568 0.014492 -0.017693 0.000369 0.017324 12.200588 13.722909 -0.654003 5.718908 5.657354 -2.365316 17.221503 -0.004394 352 C 3.005494 4.635518 25.908999 -0.065672 31.765273 0.41644661E+03 0.97609672E+04 8.946547 6.972315 -0.141569 1.936745 0.999373 29.197113 85.949520 0.596962 0.437750 -1.042913 0.004252 -0.009801 0.023186 0.025529 0.006282 -0.022164 -0.003289 -0.030366 0.007866 -0.031340 0.009300 0.022040 10.601178 12.183862 -0.528628 4.181238 5.732275 -2.189026 13.887397 0.003141 353 C 3.924436 4.371636 26.880997 -0.220596 35.121810 0.44762820E+03 0.10619256E+05 9.336031 7.059555 0.024360 1.971939 0.999449 30.373220 88.213464 0.618388 0.417512 -1.061656 -0.008345 0.003288 -0.035377 0.036496 0.009507 -0.010164 -0.002368 0.048628 -0.057446 -0.021107 -0.016490 0.037597 11.325110 11.032449 -0.519298 4.293658 6.005995 -2.810322 16.936886 -0.001354 354 C 0.674795 4.629023 25.030558 0.597655 24.622927 0.26198139E+03 0.54974888E+04 7.871306 5.771035 -0.081887 2.020990 0.999635 22.807775 64.628304 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5.875293 -2.221487 12.349775 -2.684315 7.299467 0.050237 436 O 8.972401 13.566624 30.703285 -0.582404 44.024919 0.60250392E+03 0.14952879E+05 10.041913 7.672653 -0.080319 2.021591 0.993967 28.428740 76.771865 0.673564 0.366406 -1.129361 0.024613 0.037386 -0.031603 0.054793 0.013836 -0.016314 0.053175 -0.019812 -0.001446 -0.058054 -0.000225 0.058280 12.631746 16.486750 4.015483 -5.823421 9.081233 -4.138383 12.327256 0.077556 437 O 11.129032 13.359740 30.655792 -0.574263 31.709087 0.46624715E+03 0.10783828E+05 7.781209 6.531899 0.854987 2.322027 0.999318 27.215310 69.486127 0.771712 0.343158 -1.155373 -0.011397 0.021022 -0.020914 0.031768 -0.034576 0.049666 0.004993 -0.021183 -0.023049 -0.066938 0.011490 0.055448 8.838141 11.746491 -1.424741 1.787873 6.916195 -2.601591 7.851736 0.038216 438 O 5.193774 0.694404 30.440824 -0.207891 32.446089 0.41505800E+03 0.93483784E+04 8.357503 6.360215 0.293556 2.216289 0.998603 23.166574 58.852815 0.744068 0.365482 -1.134440 0.211179 -0.029463 -0.048411 0.218651 0.045135 -0.017745 0.046167 -0.232263 -0.434114 -0.156202 -0.045896 0.202098 10.730586 5.864967 2.678815 0.339878 20.340310 2.984977 5.986480 0.000015 439 O 6.417900 2.366497 33.133994 -0.207704 32.714939 0.35748021E+03 0.77411461E+04 8.328111 5.813124 0.382285 2.249215 0.999099 22.638376 56.027899 0.797911 0.354485 -1.145403 -0.163916 0.045329 0.064621 0.181931 -0.038946 0.112787 -0.035164 0.120146 0.249621 -0.113227 -0.064467 0.177693 11.584369 7.185771 -0.970303 5.143903 5.532381 -2.910736 22.034954 0.000861 440 O 5.890045 5.296117 31.377470 -0.197334 31.798328 0.33641349E+03 0.71764423E+04 8.188030 5.624016 0.383674 2.251341 0.999133 22.416507 55.096041 0.814366 0.352575 -1.146748 0.165402 -0.044496 -0.075012 0.186987 0.001548 -0.012575 0.055818 -0.233945 -0.284450 -0.110247 -0.065648 0.175895 11.582070 6.705941 4.685318 0.361241 22.762024 2.185348 5.278245 0.000973 441 O 4.520110 3.659557 28.998896 -0.189601 32.632416 0.34938356E+03 0.75329857E+04 8.349927 5.771157 0.310788 2.231930 0.998687 22.445854 55.680973 0.794670 0.357482 -1.141420 -0.152978 -0.021926 0.084969 0.176360 -0.011848 0.048618 -0.071216 0.037569 0.428594 -0.110318 -0.063622 0.173940 11.543150 9.566018 -1.409452 7.540195 5.708262 -3.024821 19.355172 0.001711 442 O 6.173753 7.198653 3.770153 -0.620751 48.693036 0.70907737E+03 0.18278475E+05 10.633425 8.250628 -0.099293 1.998114 0.994864 29.434052 80.280262 0.660006 0.360008 -1.137490 0.013749 0.008374 -0.058003 0.060195 -0.019932 -0.043169 0.003218 -0.043542 -0.067844 -0.061377 0.013272 0.048105 13.149167 14.445628 0.948725 -6.349940 7.615110 -1.960259 17.386762 0.079752 443 O 8.322473 7.166996 3.421990 -0.557748 32.531762 0.45957024E+03 0.10611354E+05 7.981065 6.529708 0.734791 2.276097 0.999044 27.377542 70.277417 0.762466 0.347910 -1.149213 -0.017363 -0.029632 -0.033340 0.047865 -0.010529 0.053327 -0.001854 -0.034325 -0.147180 -0.081298 0.030610 0.050688 9.230281 13.660636 -0.371067 2.947536 5.100832 -0.701355 8.929374 0.015218 444 O 9.912819 10.209274 31.115009 -0.558462 28.584039 0.44095028E+03 0.10088177E+05 7.283138 6.392861 0.702976 2.270759 0.998453 27.267648 69.933792 0.770284 0.347562 -1.148192 -0.029827 -0.015675 -0.026336 0.042766 0.014110 0.000476 -0.044198 0.079903 0.061649 -0.073088 0.028847 0.044241 7.932267 10.605603 1.623127 -1.615702 7.632194 -0.070662 5.559006 0.034800 445 O 8.219614 11.097021 32.204133 -0.614769 41.836300 0.63263913E+03 0.15882601E+05 9.674605 7.821167 -0.077279 2.009516 0.994510 29.148824 78.993447 0.672856 0.362592 -1.133097 -0.014336 -0.045053 -0.003269 0.047392 -0.031870 0.003983 0.032673 -0.035139 0.115225 -0.060077 0.001628 0.058450 11.614826 8.748556 -1.515133 -1.299260 17.344432 3.531907 8.751491 0.071769 446 O 10.740206 4.509273 25.282664 -0.581443 31.420934 0.48262054E+03 0.11297484E+05 7.784278 6.691737 0.385295 2.160416 0.997888 27.862400 72.363650 0.752016 0.347939 -1.147488 0.049620 -0.014387 0.017868 0.054666 0.018820 0.003434 0.018165 0.031897 -0.168469 -0.060703 0.006860 0.053843 8.608185 13.049388 0.295526 1.216774 5.251559 0.300448 7.523607 0.032888 447 O 1.117877 4.916655 23.883943 -0.594741 41.327658 0.63015222E+03 0.15814603E+05 9.613741 7.870317 -0.049478 2.025679 0.994023 28.827989 78.271902 0.662099 0.368613 -1.127728 0.009556 0.033816 0.035185 0.049728 0.011509 -0.039690 -0.010309 -0.091337 0.092170 -0.076308 0.022648 0.053660 11.287477 7.575268 0.362619 -0.360012 7.724130 -1.834623 18.563034 0.044101 448 O 4.376560 -1.787097 32.237342 -0.207454 30.080966 0.33607323E+03 0.71778977E+04 7.874676 5.645703 0.275373 2.212835 0.998815 22.621104 55.900041 0.806324 0.355659 -1.142576 -0.151148 0.093886 -0.027885 0.180105 -0.014100 0.055391 0.023520 0.037023 0.504973 -0.113982 -0.068183 0.182166 10.496894 4.908378 -0.514211 -0.728763 5.829914 2.975414 20.752391 0.000809 449 O 4.125632 -3.838385 29.469897 -0.204208 32.289127 0.32904419E+03 0.69793491E+04 8.274644 5.551133 0.454100 2.273139 0.999352 22.445473 54.981171 0.822252 0.351189 -1.148064 0.179581 -0.015130 0.051270 0.187368 0.086020 0.016181 0.013192 -0.180397 -0.326920 -0.112533 -0.067748 0.180281 12.176905 5.895376 1.939070 0.424777 25.566976 0.970288 5.068363 0.000771 450 O 4.725826 -1.110474 27.537685 -0.204749 28.190300 0.31785883E+03 0.66959922E+04 7.498671 5.472207 0.321128 2.229518 0.999028 22.460410 55.149840 0.823007 0.353282 -1.144315 -0.148547 0.099375 0.043325 0.183899 0.020108 -0.090565 -0.091386 0.006680 0.311475 -0.109692 -0.071761 0.181453 9.646767 5.007778 0.197038 -1.337229 8.049031 -5.689823 15.883492 0.000794 451 O 3.939130 5.344626 2.466776 -0.577051 37.442397 0.53254328E+03 0.12773795E+05 8.904965 7.123565 0.183415 2.114142 0.994945 27.623873 72.570531 0.714611 0.357331 -1.140130 -0.021882 -0.014680 -0.020710 0.033514 0.031882 0.041601 -0.039464 -0.029849 -0.057646 -0.079237 0.029857 0.049380 10.673551 8.446145 0.422558 3.756690 6.187564 1.753229 17.386945 0.049547 452 O 1.876315 5.825503 1.814730 -0.585327 32.004783 0.46473152E+03 0.10755560E+05 7.830445 6.524774 0.479111 2.199491 0.998530 27.287705 70.022736 0.770398 0.343526 -1.153395 0.046208 -0.029155 0.000229 0.054637 -0.002483 -0.042788 -0.006536 -0.023569 -0.135236 -0.068718 0.033336 0.035381 8.819441 10.491061 -2.307171 -3.205835 6.103937 2.434450 9.863325 0.046822 453 O 3.917654 14.124871 30.111230 -0.574276 33.363065 0.50941066E+03 0.12062617E+05 8.108152 6.904928 0.511993 2.216639 0.997929 27.382670 71.062626 0.736972 0.350979 -1.147285 0.026131 0.037166 0.018533 0.049068 0.050098 -0.015525 0.022059 -0.002644 0.074163 -0.069921 0.029410 0.040511 9.037566 9.870846 2.767005 0.384722 11.988536 -0.639311 5.253317 0.060601 454 O 6.091241 14.470047 30.466534 -0.576205 40.880625 0.57475694E+03 0.14032589E+05 9.434475 7.411037 0.267231 2.141974 0.994998 27.690305 73.064796 0.700080 0.358348 -1.140879 -0.023300 0.026569 -0.012254 0.037403 -0.031257 -0.005988 0.014600 0.102938 0.148015 -0.086037 0.030811 0.055226 11.451751 14.706081 -5.875268 2.221477 12.349727 -2.684304 7.299444 0.050234 455 O 3.320851 2.935758 22.860167 -0.582407 44.024946 0.60250443E+03 0.14952894E+05 10.041915 7.672655 -0.080315 2.021592 0.993967 28.428756 76.771904 0.673564 0.366406 -1.129361 0.024615 -0.037386 0.031603 0.054794 -0.013835 0.016313 0.053175 -0.019815 -0.001444 -0.058054 -0.000227 0.058281 12.631747 16.486763 -4.015482 5.823418 9.081230 -4.138378 12.327247 0.077557 456 O 5.477482 3.142642 22.907660 -0.574261 31.709117 0.46624775E+03 0.10783845E+05 7.781214 6.531903 0.854993 2.322028 0.999318 27.215316 69.486155 0.771712 0.343158 -1.155373 -0.011397 -0.021022 0.020914 0.031769 0.034575 -0.049666 0.004992 -0.021183 -0.023049 -0.066938 0.011490 0.055447 8.838146 11.746501 1.424740 -1.787872 6.916198 -2.601592 7.851738 0.038217 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 59.999517 The total net atomic charge of the unit cell is 0.000003 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= 847644 The rms potential error without charges in kcal/mol is= 6.42918 The rms potential error with partial charges in kcal/mol is= 1.30922 The RRMSE value at monopole order= 0.20364 The rms potential error with partial charges and cloud penetration in kcal/mol is= 1.31272 The RRMSE value at monopole order with cloud penetration is= 0.20418 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.42770 The RRMSE value at dipole order= 0.06652 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.42184 The RRMSE value at dipole order with cloud penetration= 0.06561 ****************************************************** 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.