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3.136491 13.350574 2.574518 -0.225032 O -2.022505 1.160742 17.683025 -0.446439 O -0.851524 0.160813 16.200196 -0.436952 O -2.422912 1.544959 15.589162 -0.416914 O 16.792807 4.267136 8.846377 -0.535304 O -3.014007 6.823081 6.991868 -0.153412 O -4.347085 1.789803 7.155330 -0.225028 O -6.175832 4.097512 11.506518 -0.446498 O -7.508879 4.868247 12.989346 -0.436928 O -5.680093 3.848115 13.600381 -0.416902 O -0.386081 0.984200 1.517856 -0.535305 O 19.385778 -1.547028 3.329554 -0.153373 O -1.496669 2.342546 5.147089 -0.225051 O 1.577757 -0.845974 2.321542 -0.446439 O -5.074755 20.882500 0.788118 -0.436864 O -4.704537 20.347734 2.870305 -0.416881 O -10.859784 -1.296343 18.669631 -0.535206 O 11.940422 -0.529039 13.717139 -0.153458 O 14.624022 -4.142190 16.340306 -0.225061 O 10.593093 -2.613079 19.342937 -0.446118 O 17.407669 9.464377 1.490613 -0.435413 O 16.780054 7.575765 0.597413 -0.416698 O 18.286317 -5.053404 10.519911 -0.535368 O -4.478934 -5.771273 15.472403 -0.153506 O 15.052991 -4.445568 12.849237 -0.225032 O 9.893995 14.733670 9.846606 -0.446511 O 11.064976 13.949452 8.239235 -0.436980 O 9.493588 12.728216 9.132435 -0.416986 O 4.876307 5.527696 8.118585 -0.535282 O 8.902493 2.643684 9.404871 -0.153489 O 7.569415 5.301844 5.127630 -0.225025 O 5.740668 7.916268 9.301734 -0.446545 O 4.407621 8.815081 10.710616 -0.437227 O 6.236407 9.854313 10.132663 -0.417217 O 11.530419 0.822417 1.611263 -0.535164 O 7.469278 3.656995 0.324977 -0.153461 O 10.419831 3.286280 4.602218 -0.225046 O 13.494257 2.433505 0.428113 -0.446115 O 6.841745 -9.758546 18.478926 -0.435418 O 7.211963 -7.687931 19.056879 -0.416704 O -2.915527 -4.284944 9.002055 -0.535381 O -3.948254 -0.379629 12.142850 -0.153500 O -1.264690 -0.844799 7.702147 -0.225043 O 18.537341 -4.209683 7.525064 -0.446520 O 9.463403 16.446985 7.451117 -0.437000 O 8.835799 18.164805 6.262130 -0.417026 O 2.397683 4.651382 9.823254 -0.535302 O 3.465366 0.721350 6.725271 -0.153471 O -0.835674 2.330225 9.184976 -0.225071 O 1.949617 6.575919 7.836419 -0.446804 O 3.120619 8.360038 7.960961 -0.437399 O 1.549219 8.197116 6.456727 -0.417452 O -3.068048 12.675333 0.727793 -0.534768 O -6.986126 1.768549 17.046693 -0.153466 O -0.374900 15.378486 2.027700 -0.225081 O -2.203703 10.456434 2.204783 -0.445704 O -3.536768 8.786914 2.278730 -0.436275 O -1.707975 8.767826 3.467718 -0.416700 O -4.358096 9.428593 19.366288 -0.534783 O -0.474973 20.360093 3.004577 -0.153483 O 2.475523 16.841269 0.544871 -0.225062 O 5.550004 20.882510 1.893428 -0.445742 O 14.786005 0.111243 1.768886 -0.436333 O 15.156215 -1.424567 3.273121 -0.416706 O 5.028859 5.581653 11.247704 -0.535311 O 3.996090 0.909034 13.059401 -0.153479 O 6.679714 4.987356 14.876937 -0.225035 O 2.648747 6.823128 12.051389 -0.446568 O 1.519056 7.793818 10.517965 -0.436923 O 0.891469 7.964609 12.600153 -0.416648 O 10.342058 0.402388 18.576225 -0.534819 O 11.409782 5.050289 16.721716 -0.153529 O 7.108710 2.115709 16.885177 -0.224997 O 17.838266 12.395591 1.776670 -0.450930 O -4.823734 11.395690 3.259499 -0.441333 O -6.395113 12.779848 3.870533 -0.424361 O -11.012305 15.502151 10.613318 -0.535371 O 0.958153 -4.411867 12.467827 -0.153517 O -8.319174 13.024850 12.304365 -0.225025 O -10.147980 15.332478 7.953177 -0.446413 O 12.351954 16.103185 6.470349 -0.436910 O 14.180732 15.083041 5.859314 -0.416475 O 3.586152 -10.250644 17.941839 -0.534856 O -8.419260 9.688091 16.130141 -0.153518 O -5.468732 13.577631 14.312606 -0.225030 O -2.394268 10.389165 17.138153 -0.450898 O -1.102512 9.647669 18.671577 -0.441267 O -0.732322 9.112864 16.589390 -0.424343 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 Eu -0.378506 -0.535286 18.532246 1.200400 193.633071 0.49532339E+04 0.19586552E+06 25.778898 22.308536 0.498992 1.800673 0.999727 100.720126 281.440399 0.411105 0.376777 -1.191874 0.016159 0.022850 0.039555 0.048454 0.006318 0.010938 0.015486 -0.004496 0.040270 -0.013419 -0.013403 0.026822 28.776096 30.143092 -0.966458 -1.674235 29.459706 -2.367924 26.725489 0.014267 2 Eu -8.322870 5.082140 10.657297 1.200276 194.054727 0.49667675E+04 0.19652075E+06 25.808867 22.334097 0.498667 1.800545 0.999727 100.729818 281.488239 0.411034 0.376612 -1.192089 0.016141 0.022860 -0.039593 0.048484 0.006321 -0.010641 -0.015009 -0.004453 0.040195 -0.013401 -0.012879 0.026280 28.809772 30.178862 -0.967847 1.679250 29.493542 2.372298 26.756912 0.014309 3 Eu 7.565754 -4.546488 9.729847 1.200301 194.052023 0.49666826E+04 0.19651642E+06 25.808595 22.333883 0.498582 1.800530 0.999726 100.728285 281.482655 0.411036 0.376611 -1.192090 0.016126 -0.045701 0.000019 0.048462 -0.012347 0.000142 0.000246 -0.030884 -0.039025 -0.013389 -0.012887 0.026276 28.809491 30.177947 1.936528 -0.000089 25.385258 0.001690 30.865266 0.014272 4 Eu 1.135881 0.000000 0.000000 1.200288 194.054374 0.49667546E+04 0.19651997E+06 25.808775 22.334023 0.498638 1.800541 0.999726 100.729017 281.485153 0.411036 0.376611 -1.192091 -0.048493 0.000022 -0.000030 0.048493 0.000105 0.000167 0.000239 0.039534 -0.039093 -0.013405 -0.012879 0.026283 28.809664 24.700810 0.001801 0.000782 30.864761 0.001395 30.863420 0.014215 5 Eu -4.350746 10.699548 0.927449 1.200129 194.021801 0.49656306E+04 0.19646709E+06 25.807407 22.332560 0.498617 1.800518 0.999727 100.733616 281.504687 0.411014 0.376646 -1.192046 0.015634 0.023489 -0.038804 0.047978 0.006872 -0.010289 -0.015118 -0.004505 0.038935 -0.013798 -0.012343 0.026141 28.808884 30.170758 -0.975104 1.667443 29.492445 2.383887 26.763449 0.009016 6 Eu 11.537994 16.317121 8.802398 1.200408 193.632754 0.49532038E+04 0.19586398E+06 25.778855 22.308454 0.498955 1.800666 0.999727 100.719606 281.438438 0.411106 0.376777 -1.191874 0.016148 0.022833 0.039558 0.048445 0.006319 0.010943 0.015496 -0.004456 0.040296 -0.013429 -0.013406 0.026835 28.776176 30.143201 -0.966511 -1.674199 29.459744 -2.367827 26.725583 0.014138 7 Eu 3.593630 6.688511 9.729847 1.200590 194.028541 0.49658647E+04 0.19647530E+06 25.806392 22.331911 0.498394 1.800531 0.999727 100.718625 281.446236 0.411060 0.376607 -1.192098 0.016071 -0.045487 -0.000036 0.048243 -0.011926 -0.000057 0.000015 -0.030366 -0.037726 -0.013024 -0.012570 0.025594 28.807339 30.175538 1.937657 0.001635 25.384662 0.000735 30.861816 -0.004679 8 Eu 13.052381 0.000000 0.000000 1.200153 194.019091 0.49655436E+04 0.19646272E+06 25.807156 22.332353 0.498558 1.800509 0.999727 100.732503 281.500584 0.411017 0.376646 -1.192047 -0.047958 -0.000651 -0.000777 0.047968 0.000636 0.000337 -0.000122 0.038946 -0.039969 -0.013356 -0.012791 0.026148 28.808593 24.699057 -0.008824 -0.006457 30.860558 0.012343 30.866163 0.009120 9 H 9.981319 9.221720 3.518313 0.302325 0.620269 0.40084755E+01 0.33404227E+02 1.250091 1.211641 -1.108567 2.453364 0.999932 2.559813 6.797074 0.535160 1.373410 -0.690352 0.021805 -0.006196 0.026402 0.034799 -0.010441 0.010170 0.004270 0.023905 0.045132 -0.024900 0.003604 0.021296 1.263085 1.207178 -0.188561 0.138325 1.231622 -0.185518 1.350455 0.000045 10 H 11.929263 6.064693 4.308376 0.095918 1.138309 0.91084013E+01 0.93432747E+02 1.872099 1.816118 -1.293085 2.250862 0.992651 4.012150 11.919654 0.439716 1.357930 -0.690530 0.028294 0.009452 0.015286 0.033519 0.012301 0.005754 -0.002687 -0.005843 -0.024426 -0.014575 -0.002230 0.016805 1.904810 2.195003 0.051247 0.432366 1.508629 0.026623 2.010797 0.000040 11 H 11.214262 5.151278 3.240039 0.099022 1.057451 0.84831884E+01 0.85915940E+02 1.812205 1.776130 -1.438198 2.185546 0.991632 4.078335 12.238100 0.433680 1.394510 -0.682524 0.004504 -0.027533 -0.022837 0.036054 -0.005233 0.000304 0.008607 -0.010584 0.023173 -0.012099 -0.001983 0.014082 1.835836 1.558287 -0.005700 -0.083273 2.004438 0.266873 1.944782 -0.000011 12 H 12.726858 5.901764 2.033538 0.119641 1.038882 0.75964855E+01 0.74658810E+02 1.762727 1.661098 -1.388331 2.206361 0.995556 3.916292 11.484751 0.457540 1.362100 -0.688226 0.008673 -0.028026 0.007438 0.030266 -0.002788 -0.011136 -0.001109 -0.006503 0.000483 -0.013347 0.003511 0.009836 1.810014 1.598120 -0.224961 0.024542 2.022208 -0.465496 1.809714 0.000114 13 H 13.977287 6.733137 0.177083 0.112390 0.980472 0.67368333E+01 0.63616669E+02 1.657154 1.537213 -0.804377 2.502410 0.999366 3.403519 9.471234 0.493114 1.315356 -0.701191 0.035753 -0.013870 -0.012498 0.040335 -0.009677 -0.010897 -0.007906 0.009406 -0.002452 -0.019221 0.005090 0.014131 1.718946 2.076295 -0.343289 -0.296864 1.581860 0.100394 1.498684 0.000021 14 H 5.311694 -2.697349 18.543143 0.108398 0.964569 0.64803384E+01 0.60483244E+02 1.620862 1.491041 -0.838104 2.471981 0.999394 3.428131 9.422742 0.510101 1.286509 -0.706492 0.018883 0.010976 -0.022907 0.031651 -0.009592 -0.006819 -0.007045 0.002061 -0.007404 -0.015682 0.004784 0.010897 1.706777 1.660760 0.236550 -0.518801 1.532512 -0.345889 1.927058 -0.000007 15 H 3.365340 -1.732257 19.132772 0.099018 0.998963 0.72262277E+01 0.70149622E+02 1.730980 1.630976 -1.175735 2.313276 0.995037 3.802116 11.087285 0.457065 1.380431 -0.685818 -0.009852 0.024427 -0.023925 0.035583 -0.002605 -0.005924 -0.008838 -0.008927 0.000266 -0.012098 0.000559 0.011539 1.781767 1.556937 -0.235122 0.078054 2.059711 -0.436815 1.728653 -0.000044 16 H 8.622846 11.392321 3.413231 0.129936 1.064216 0.79532481E+01 0.77407437E+02 1.698341 1.627398 -0.639947 2.582660 0.999906 3.260197 8.877298 0.503957 1.248746 -0.718419 0.010075 0.028127 0.009281 0.031286 0.002220 0.000174 0.004657 -0.005887 -0.026839 -0.010193 0.000923 0.009270 1.732301 1.495113 0.218251 -0.058361 2.251308 -0.116250 1.450480 0.000029 17 H 7.625029 10.446327 2.642627 0.143778 0.889771 0.65286955E+01 0.62229679E+02 1.655979 1.588247 -1.287554 2.280479 0.993830 3.733336 11.040337 0.443500 1.448908 -0.672781 -0.027692 -0.006410 -0.018694 0.034020 -0.001628 0.007647 0.007715 0.002467 -0.035056 -0.017211 0.007050 0.010160 1.698439 1.862587 -0.142984 0.386542 1.408060 -0.140204 1.824669 0.000254 18 H 6.975183 8.128561 4.123509 0.144457 0.823942 0.59311325E+01 0.54745673E+02 1.521597 1.482694 -0.990761 2.428498 0.998211 3.395416 9.621571 0.477416 1.389942 -0.685364 -0.007251 -0.026513 -0.021393 0.034831 0.003258 -0.006183 0.001445 -0.006413 0.034807 -0.012038 -0.001295 0.013332 1.519488 1.322290 0.063063 0.086029 1.729210 0.260629 1.506963 -0.000010 19 H 6.168055 8.153300 6.509268 0.143186 0.906596 0.63703774E+01 0.60080859E+02 1.642942 1.552418 -1.151187 2.354855 0.996164 3.538328 10.258009 0.457774 1.418677 -0.679356 -0.029381 -0.026222 0.015290 0.042244 0.009562 -0.005585 -0.001379 -0.002813 0.011759 -0.012353 0.001322 0.011031 1.680879 1.672338 0.371082 -0.275305 1.762726 -0.286322 1.607573 0.000006 20 H 7.229433 10.163252 7.643768 0.126135 1.161532 0.81177872E+01 0.80639566E+02 1.876390 1.705331 -1.151652 2.341225 0.997042 3.628324 10.492965 0.458970 1.343417 -0.694695 -0.005907 0.005740 0.053780 0.054407 0.015013 -0.001363 0.004778 -0.011341 0.017519 -0.019555 0.005194 0.014360 1.959937 1.524010 -0.034334 -0.108550 1.593094 0.283499 2.762707 0.000027 21 H 13.311593 6.866890 6.211535 0.302330 0.620212 0.40079599E+01 0.33398667E+02 1.249976 1.211531 -1.108608 2.453345 0.999932 2.559740 6.796626 0.535209 1.373335 -0.690366 -0.013109 0.018495 -0.026400 0.034797 -0.015634 -0.000623 -0.010994 -0.005472 0.045142 -0.024895 0.003606 0.021289 1.262967 1.347293 -0.138959 0.220998 1.091281 -0.068570 1.350327 0.000043 22 H 9.685797 7.651085 5.421471 0.095909 1.138428 0.91095668E+01 0.93447273E+02 1.872182 1.816195 -1.293239 2.250782 0.992646 4.012350 11.920237 0.439722 1.357871 -0.690541 -0.000527 0.029832 -0.015289 0.033525 0.011413 0.004480 -0.004487 -0.010919 -0.024411 -0.014577 -0.002228 0.016805 1.904898 1.552750 -0.175869 0.119040 2.151051 -0.416531 2.010892 0.000052 23 H 9.062964 6.672527 6.489808 0.099036 1.057211 0.84806269E+01 0.85882778E+02 1.811891 1.775834 -1.437770 2.185761 0.991638 4.077616 12.235086 0.433731 1.394466 -0.682535 -0.027462 -0.004929 0.022840 0.036058 -0.000741 -0.007984 -0.003112 0.014821 0.023180 -0.012083 -0.001969 0.014052 1.835512 1.958072 0.135735 -0.279299 1.604022 -0.010460 1.944442 0.000038 24 H 9.266354 8.348800 7.696309 0.119659 1.038792 0.75955777E+01 0.74646492E+02 1.762511 1.660910 -1.388077 2.206512 0.995557 3.915925 11.482828 0.457609 1.361955 -0.688255 -0.029314 -0.001170 -0.007443 0.030267 -0.000124 -0.002648 0.010900 0.008570 0.000505 -0.013377 0.003523 0.009853 1.809785 2.116191 -0.041679 0.446958 1.503684 0.131996 1.809480 0.000136 25 H 9.633400 9.804873 9.552764 0.112387 0.980521 0.67373054E+01 0.63622873E+02 1.657272 1.537313 -0.804646 2.502296 0.999365 3.403759 9.472339 0.493071 1.315436 -0.701173 -0.024996 0.029085 0.012501 0.040337 -0.010488 0.003841 0.012936 0.004835 -0.002456 -0.019253 0.005107 0.014146 1.719076 1.852703 -0.422425 -0.193620 1.805738 0.246442 1.498787 0.000004 26 H 11.575002 9.726239 10.646399 0.108402 0.964530 0.64800392E+01 0.60479281E+02 1.620768 1.490970 -0.838102 2.471977 0.999394 3.427981 9.421998 0.510136 1.286445 -0.706506 0.004053 0.021459 0.022907 0.031649 -0.008113 0.004383 0.008799 0.010462 -0.007400 -0.015709 0.004807 0.010902 1.706670 1.398022 0.143671 0.153155 1.795088 0.604348 1.926901 0.000017 27 H 13.133670 8.212879 10.056770 0.099014 0.998922 0.72258804E+01 0.70145343E+02 1.730935 1.630939 -1.175693 2.313288 0.995042 3.801996 11.086830 0.457069 1.380436 -0.685818 0.026314 -0.001145 0.023923 0.035581 0.000776 0.006380 0.008562 0.010228 0.000267 -0.012137 0.000565 0.011573 1.781718 2.151566 -0.024858 0.437810 1.464997 0.072016 1.728591 -0.000034 28 H 15.810878 6.309635 6.316617 0.129981 1.063878 0.79501012E+01 0.77369349E+02 1.697999 1.627088 -0.640004 2.582669 0.999906 3.259777 8.875800 0.503998 1.248765 -0.718414 0.023167 0.018885 -0.009281 0.031297 0.003588 -0.004324 -0.001698 0.001783 -0.026848 -0.010189 0.000917 0.009272 1.731938 2.029657 0.407286 0.090094 1.715972 0.093711 1.450187 0.000008 29 H 15.251598 5.053569 7.087221 0.143788 0.889822 0.65292258E+01 0.62236567E+02 1.656096 1.588350 -1.287950 2.280312 0.993820 3.733621 11.041673 0.443466 1.448979 -0.672766 0.003191 -0.028231 0.018696 0.034011 -0.002044 -0.004703 -0.009751 0.000124 -0.035050 -0.017180 0.007042 0.010138 1.698561 1.548547 -0.254093 0.261079 1.722329 -0.317735 1.824807 0.000437 30 H 13.282977 3.668280 5.606338 0.144418 0.823974 0.59315073E+01 0.54750493E+02 1.521695 1.482789 -0.990833 2.428469 0.998208 3.395643 9.622618 0.477374 1.390032 -0.685347 -0.022608 -0.015687 0.021406 0.034863 0.004542 -0.003395 0.005380 0.000865 0.034824 -0.012035 -0.001312 0.013347 1.519585 1.644464 0.176944 -0.217071 1.407218 -0.167997 1.507074 -0.000043 31 H 13.575309 2.915513 3.220580 0.143195 0.906683 0.63712666E+01 0.60092169E+02 1.643131 1.552591 -1.151534 2.354695 0.996161 3.538707 10.259819 0.457714 1.418795 -0.679333 -0.014934 -0.036438 -0.015286 0.042242 0.008322 -0.000541 0.005746 -0.009821 0.011751 -0.012348 0.001293 0.011055 1.681075 1.519616 0.317084 0.178206 1.915859 0.355053 1.607749 -0.000090 32 H 15.116509 4.586146 2.086079 0.126114 1.161389 0.81168398E+01 0.80628991E+02 1.876353 1.705326 -1.151683 2.341198 0.997040 3.628342 10.493447 0.458926 1.343566 -0.694666 0.007387 -0.003642 -0.053777 0.054404 0.015235 -0.004927 -0.000284 -0.010056 0.017534 -0.019549 0.005220 0.014329 1.959880 1.606996 -0.004991 -0.303445 1.510101 0.007828 2.762543 0.000158 33 H 11.087167 -7.266679 12.555395 0.302334 0.620169 0.40076512E+01 0.33395723E+02 1.249956 1.211514 -1.108538 2.453382 0.999932 2.559777 6.796867 0.535188 1.373404 -0.690351 0.017217 -0.021393 0.021384 0.034805 -0.020263 0.000277 -0.009730 -0.005502 0.018969 -0.024893 0.003608 0.021285 1.262947 1.316246 -0.119771 0.222578 1.079657 -0.066308 1.392938 0.000050 34 H 12.571194 -6.536372 15.968626 0.095907 1.138364 0.91090023E+01 0.93440613E+02 1.872158 1.816175 -1.293252 2.250777 0.992642 4.012404 11.920583 0.439709 1.357925 -0.690529 -0.001408 -0.028471 0.017653 0.033529 0.011327 0.004339 -0.004687 -0.010364 -0.025428 -0.014574 -0.002228 0.016802 1.904870 1.679986 -0.196553 0.079022 2.116651 -0.473099 1.917973 0.000027 35 H 12.367825 -4.973584 15.912193 0.099035 1.057232 0.84808400E+01 0.85885540E+02 1.811921 1.775861 -1.437741 2.185776 0.991638 4.077659 12.235288 0.433725 1.394473 -0.682534 -0.007166 0.029421 0.019578 0.036059 -0.009333 0.000043 0.008246 -0.008626 -0.001963 -0.012102 -0.001959 0.014061 1.835544 1.752906 -0.101107 -0.058790 2.041611 0.301415 1.712114 -0.000031 36 H 10.524743 -5.490387 16.713932 0.119643 1.038923 0.75969614E+01 0.74665336E+02 1.762840 1.661202 -1.388412 2.206329 0.995553 3.916476 11.485774 0.457500 1.362185 -0.688209 0.016392 0.010302 0.023263 0.030266 0.001617 -0.004581 0.008155 0.014458 0.004451 -0.013373 0.003541 0.009832 1.810131 2.107840 0.055526 0.394543 1.370842 0.057734 1.951709 0.000104 37 H 8.200234 -5.562286 17.254912 0.112317 0.980673 0.67382859E+01 0.63630980E+02 1.657061 1.537130 -0.803757 2.502587 0.999372 3.403492 9.469824 0.493269 1.314932 -0.701279 -0.015606 -0.000397 0.037228 0.040369 -0.000200 -0.004228 0.001535 0.027211 0.033385 -0.019247 0.005105 0.014142 1.718846 1.557679 -0.005864 -0.313716 1.363863 0.076527 2.234997 0.000022 38 H 6.697155 -5.793742 15.624189 0.108400 0.964543 0.64801380E+01 0.60480758E+02 1.620820 1.491007 -0.838060 2.472001 0.999394 3.428058 9.422418 0.510113 1.286490 -0.706496 -0.030176 -0.002995 0.009080 0.031654 0.000563 0.000068 0.002696 0.020179 0.031934 -0.015703 0.004780 0.010923 1.706730 2.432710 0.133281 -0.263232 1.292520 0.015524 1.394961 0.000002 39 H 7.372409 -5.860049 13.477785 0.099030 0.998916 0.72258136E+01 0.70144422E+02 1.730911 1.630917 -1.175783 2.313265 0.995034 3.801989 11.086731 0.457079 1.380411 -0.685822 -0.027766 0.002166 -0.022149 0.035584 0.003044 0.003157 0.004005 0.020453 0.002846 -0.012131 0.000575 0.011557 1.781693 2.002936 0.076431 0.440004 1.396032 0.075113 1.946112 -0.000036 40 H 2.486700 14.457293 10.192988 0.129956 1.063882 0.79501390E+01 0.77370049E+02 1.698008 1.627094 -0.639978 2.582645 0.999906 3.259975 8.876448 0.503995 1.248768 -0.718412 -0.009045 -0.028867 -0.008024 0.031297 0.006489 -0.000897 0.003144 -0.012847 0.004231 -0.010205 0.000925 0.009279 1.731951 1.822851 0.398455 0.179643 1.831900 0.220350 1.541102 0.000024 41 H 2.636057 16.003226 9.924444 0.143771 0.889811 0.65290902E+01 0.62234878E+02 1.656079 1.588333 -1.287851 2.280350 0.993823 3.733566 11.041432 0.443469 1.448977 -0.672767 -0.003020 0.028119 -0.018918 0.034025 0.003791 0.001112 -0.001520 -0.025365 0.023460 -0.017217 0.007086 0.010130 1.698546 1.588994 -0.224782 0.227637 1.660630 -0.365027 1.846014 0.000445 42 H 13.098667 -5.470220 10.732022 0.144454 0.823958 0.59313328E+01 0.54748281E+02 1.521649 1.482745 -0.990855 2.428456 0.998209 3.395540 9.622159 0.477393 1.389990 -0.685354 -0.002552 0.033442 0.009396 0.034831 -0.005442 -0.003677 0.004989 0.008951 -0.029767 -0.012030 -0.001290 0.013319 1.519541 1.308238 -0.018638 0.033105 1.851859 0.185794 1.398525 -0.000060 43 H 7.359759 15.986375 10.058716 0.143188 0.906561 0.63700454E+01 0.60076743E+02 1.642876 1.552360 -1.151151 2.354874 0.996166 3.538245 10.257572 0.457792 1.418645 -0.679363 0.034635 0.022508 -0.008845 0.042243 0.003164 -0.004139 0.000667 0.007025 -0.034254 -0.012329 0.001295 0.011033 1.680809 2.136030 0.354755 -0.095371 1.553839 -0.031865 1.352558 -0.000089 44 H 6.984775 13.491079 9.764875 0.126195 1.161485 0.81177154E+01 0.80642246E+02 1.876705 1.705606 -1.152572 2.340885 0.997031 3.628472 10.495132 0.458799 1.343862 -0.694607 0.043147 -0.032075 -0.008116 0.054372 0.002421 -0.002948 0.002531 -0.008284 -0.056819 -0.019531 0.005176 0.014355 1.960274 2.195603 -0.633875 -0.180645 2.105559 0.181654 1.579659 0.000228 45 H 13.286180 -8.821565 16.634147 0.302331 0.620098 0.40070090E+01 0.33388653E+02 1.249802 1.211369 -1.108578 2.453374 0.999932 2.559583 6.795924 0.535259 1.373295 -0.690373 -0.025912 0.009094 -0.021381 0.034804 -0.014030 0.009274 0.002999 0.029755 0.018968 -0.024901 0.003613 0.021289 1.262788 1.181086 -0.167475 0.136693 1.214520 -0.187709 1.392758 0.000045 46 H 13.480005 -7.179040 13.220917 0.095892 1.138799 0.91134308E+01 0.93497741E+02 1.872628 1.816604 -1.293900 2.250444 0.992635 4.013337 11.924243 0.439660 1.357906 -0.690529 -0.026367 -0.010821 -0.017653 0.033525 0.012071 0.005889 -0.002492 -0.006183 -0.025426 -0.014575 -0.002237 0.016812 1.905361 2.192280 -0.015650 0.472584 1.605336 0.083228 1.918467 0.000039 47 H 15.021208 -6.849854 13.277350 0.099021 1.057324 0.84818100E+01 0.85898162E+02 1.812045 1.775975 -1.438047 2.185632 0.991636 4.077992 12.236646 0.433705 1.394493 -0.682529 0.030125 0.003049 -0.019569 0.036052 -0.004544 -0.007733 -0.002747 0.018447 -0.001969 -0.012063 -0.001984 0.014047 1.835672 2.073259 0.012098 -0.303803 1.721542 -0.045054 1.712216 -0.000024 48 H 7.204057 13.710187 12.475610 0.119660 1.038770 0.75952871E+01 0.74642047E+02 1.762397 1.660809 -1.388018 2.206525 0.995559 3.915751 11.481756 0.457657 1.361841 -0.688277 0.004247 0.018895 -0.023254 0.030262 -0.003281 -0.009194 0.001637 -0.013278 0.004463 -0.013349 0.003504 0.009846 1.809664 1.417517 -0.188356 0.077058 2.060284 -0.391071 1.951191 0.000127 49 H 7.911091 11.494640 11.934631 0.112398 0.980322 0.67354741E+01 0.63599734E+02 1.656901 1.536993 -0.804204 2.502502 0.999368 3.403076 9.469262 0.493188 1.315245 -0.701216 0.004823 -0.014825 -0.037202 0.040337 -0.008700 -0.002834 0.003510 -0.020915 0.033375 -0.019239 0.005078 0.014161 1.718677 1.388962 -0.065454 -0.176675 1.532324 0.270222 2.234746 0.000082 50 H 8.193914 10.000400 13.565353 0.108396 0.964563 0.64803113E+01 0.60483117E+02 1.620879 1.491055 -0.838042 2.472009 0.999395 3.428166 9.422944 0.510088 1.286538 -0.706486 0.007232 -0.029448 -0.009087 0.031655 -0.005905 -0.002501 -0.000944 -0.016397 0.031939 -0.015697 0.004778 0.010920 1.706796 1.335477 -0.254669 -0.102383 2.389908 0.243015 1.395004 0.000032 51 H 7.906346 10.614975 15.711758 0.099018 0.998882 0.72254674E+01 0.70139656E+02 1.730818 1.630838 -1.175744 2.313279 0.995039 3.801809 11.085803 0.457110 1.380344 -0.685836 0.011294 -0.025458 0.022149 0.035584 -0.004064 -0.002703 -0.004282 -0.019729 0.002847 -0.012117 0.000579 0.011539 1.781592 1.415366 -0.131270 0.075845 1.983408 -0.439825 1.946003 -0.000037 52 H 12.801588 -9.688884 18.996554 0.129971 1.063797 0.79493125E+01 0.77359741E+02 1.697906 1.627001 -0.639941 2.582680 0.999906 3.259730 8.875556 0.504015 1.248755 -0.718416 -0.024208 -0.018151 0.008016 0.031301 0.009093 -0.003246 -0.000176 0.001838 0.004200 -0.010211 0.000938 0.009273 1.731843 1.580362 0.312729 -0.147856 2.074151 -0.242798 1.541016 0.000015 53 H 14.209328 -9.032758 19.265098 0.143788 0.889804 0.65289909E+01 0.62233276E+02 1.656022 1.588282 -1.287757 2.280397 0.993825 3.733434 11.040741 0.443495 1.448907 -0.672780 0.027506 0.006533 0.018905 0.034009 0.010914 0.001837 -0.000506 0.014978 0.023460 -0.017214 0.007044 0.010170 1.698484 1.793891 -0.152304 0.420013 1.455620 -0.092933 1.845943 0.000420 54 H 14.309432 -6.326254 18.457521 0.144427 0.823935 0.59311054E+01 0.54745537E+02 1.521614 1.482713 -0.990818 2.428473 0.998211 3.395454 9.621790 0.477401 1.389985 -0.685357 0.032406 0.008759 -0.009401 0.034861 -0.007052 -0.005901 0.001838 -0.000138 -0.029755 -0.012007 -0.001317 0.013324 1.519504 1.803127 0.156333 -0.164126 1.356894 -0.093136 1.398492 -0.000073 55 H 12.618889 -4.584823 19.130826 0.143185 0.906776 0.63720304E+01 0.60101036E+02 1.643221 1.552666 -1.151598 2.354663 0.996157 3.538864 10.260339 0.457712 1.418762 -0.679339 0.009678 0.040155 0.008849 0.042242 0.000255 -0.001989 0.003697 -0.009438 -0.034262 -0.012331 0.001292 0.011038 1.681170 1.395817 0.092986 -0.001750 2.294890 0.100569 1.352805 -0.000105 56 H 10.391295 -5.770113 19.424668 0.126185 1.161442 0.81172373E+01 0.80635097E+02 1.876533 1.705457 -1.152467 2.340933 0.997034 3.628351 10.494111 0.458866 1.343707 -0.694638 -0.044618 0.029987 0.008123 0.054368 0.004479 -0.003340 0.001957 0.003403 -0.056818 -0.019527 0.005182 0.014345 1.960085 2.513734 -0.521252 -0.231452 1.787000 0.109747 1.579520 0.000156 57 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0.77385501E+02 1.698164 1.627240 -0.640008 2.582648 0.999906 3.260069 8.876936 0.503964 1.248794 -0.718407 0.010069 -0.022100 0.019724 0.031286 -0.001246 0.001849 -0.009409 0.002362 -0.002072 -0.010188 0.000921 0.009266 1.732111 1.494964 -0.058589 0.218151 1.549868 -0.288624 2.151500 0.000015 113 H -0.319253 14.958350 7.725499 0.143829 0.889709 0.65282119E+01 0.62224606E+02 1.655974 1.588244 -1.287935 2.280346 0.993822 3.733326 11.040666 0.443473 1.449010 -0.672761 -0.027686 0.019391 0.003803 0.034014 -0.005787 -0.005222 -0.010896 0.008033 -0.018374 -0.017179 0.007043 0.010136 1.698427 1.862587 -0.263265 -0.317100 1.599076 0.250489 1.633619 0.000455 114 H -0.969119 14.834739 4.977790 0.144454 0.823868 0.59304689E+01 0.54738314E+02 1.521549 1.482646 -0.990774 2.428527 0.998209 3.395264 9.621203 0.477405 1.390008 -0.685352 -0.007274 0.031807 -0.012287 0.034865 0.003746 0.005922 0.005448 -0.018245 -0.000845 -0.012022 -0.001315 0.013336 1.519439 1.322232 -0.106040 0.011603 1.788195 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0.72262281E+01 0.70149731E+02 1.730989 1.630983 -1.175775 2.313261 0.995036 3.802143 11.087426 0.457060 1.380444 -0.685815 0.026316 -0.020146 -0.012955 0.035584 -0.005896 -0.002505 -0.001995 -0.001100 -0.033693 -0.012099 0.000560 0.011539 1.781777 2.151643 -0.366763 -0.240459 1.725121 0.078150 1.468568 -0.000042 124 H 7.866547 13.844911 2.305974 0.129947 1.064171 0.79528353E+01 0.77402357E+02 1.698291 1.627355 -0.639963 2.582661 0.999906 3.260092 8.876930 0.503965 1.248745 -0.718420 0.023164 -0.001400 0.020982 0.031286 0.001965 0.005265 -0.004568 0.012668 0.005795 -0.010195 0.000924 0.009271 1.732247 2.030052 -0.281746 0.307734 1.598087 -0.161982 1.568601 0.000003 125 H 7.307256 13.805575 0.832875 0.143825 0.889664 0.65277447E+01 0.62218491E+02 1.655867 1.588148 -1.287565 2.280501 0.993831 3.733051 11.039387 0.443506 1.448940 -0.672776 0.003191 -0.002066 -0.033807 0.034020 0.005115 0.000595 -0.002672 0.021691 0.029647 -0.017209 0.007050 0.010159 1.698315 1.548327 -0.099020 -0.350489 1.523803 0.203187 2.022814 0.000442 126 H 5.338655 15.780683 0.373626 0.144501 0.823813 0.59298856E+01 0.54731145E+02 1.521430 1.482533 -0.990719 2.428557 0.998212 3.394975 9.619975 0.477446 1.389932 -0.685367 -0.022574 -0.010678 -0.024285 0.034834 0.000696 0.005644 0.005047 -0.017113 -0.019238 -0.012024 -0.001298 0.013322 1.519321 1.644186 0.099497 0.261731 1.336372 0.127206 1.577405 -0.000068 127 H 5.631020 18.223177 0.914606 0.143355 0.905785 0.63631205E+01 0.59995332E+02 1.642023 1.551586 -1.150552 2.355323 0.996174 3.536269 10.250588 0.457874 1.418773 -0.679345 -0.014889 0.031491 -0.023976 0.042288 -0.003677 0.007476 -0.002464 -0.015501 -0.005259 -0.012339 0.001302 0.011036 1.679921 1.518617 -0.312563 0.185312 1.990793 -0.310666 1.530353 -0.000073 128 H 7.172234 18.370374 2.928684 0.126138 1.161316 0.81156737E+01 0.80612158E+02 1.876087 1.705058 -1.151124 2.341498 0.997048 3.627540 10.489785 0.459034 1.343337 -0.694716 0.007397 0.048413 0.023698 0.054407 -0.003324 0.015650 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0.000053 299 C 12.488528 6.690457 1.605425 -0.254611 36.899143 0.52244582E+03 0.12902736E+05 9.725084 7.710697 -0.097790 1.927881 0.999053 31.841175 94.840969 0.581150 0.426754 -1.054202 0.030653 0.001391 -0.040150 0.050533 -0.002589 -0.008173 -0.019611 -0.017237 0.010572 -0.020583 -0.004674 0.025257 10.891311 10.632242 -1.290522 -4.035101 9.946012 -3.268570 12.095678 0.000174 300 C 13.205101 7.167934 0.455357 -0.026210 29.371723 0.38222017E+03 0.87409092E+04 8.422210 6.626812 0.148977 2.046004 0.999509 27.736207 79.817957 0.621636 0.430851 -1.050393 -0.021905 -0.000342 0.038246 0.044076 0.008588 -0.010675 0.009964 0.019195 -0.022837 -0.021994 0.003266 0.018728 9.399954 9.330326 -1.343933 -2.892304 9.181317 -2.729900 9.688219 0.000133 301 C 4.833449 -3.029898 19.267044 -0.098779 29.230807 0.37497020E+03 0.85287642E+04 8.317560 6.515977 0.216823 2.066802 0.999579 27.929716 79.992040 0.634195 0.424613 -1.054896 -0.018169 0.013367 0.019162 0.029597 0.001561 -0.008351 0.001225 0.026552 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0.951579 -0.150626 41.620084 0.50115616E+03 0.12115969E+05 10.306463 7.406213 0.058692 2.005957 0.999221 28.953804 82.339224 0.617263 0.410441 -1.076202 0.031946 0.008471 0.008287 0.034073 0.006839 0.000979 -0.006418 0.029777 -0.002709 -0.018340 0.001494 0.016846 12.445407 6.360196 -0.142307 3.335436 16.560117 -0.900131 14.415907 0.000433 395 C 14.835324 19.635408 0.029190 0.532635 23.947203 0.25458736E+03 0.52852514E+04 7.606753 5.639768 0.119234 2.108419 0.999553 22.157720 61.723060 0.629739 0.468508 -1.023645 0.014545 0.046429 -0.029496 0.056896 -0.029294 -0.032697 0.017950 0.019335 0.123626 -0.051752 -0.014221 0.065973 8.835146 7.668651 0.776343 3.232642 10.565004 -1.779618 8.271783 -0.000030 396 C 5.470623 9.465655 17.889298 -0.126574 26.887435 0.35575353E+03 0.80284521E+04 7.971065 6.345440 -0.233823 1.942878 0.998213 27.918209 81.039006 0.639467 0.424429 -1.049425 0.026389 -0.096702 0.057695 0.115656 -0.044373 -0.004918 -0.061073 -0.022315 -0.025550 -0.075397 -0.002779 0.078176 9.081849 7.182355 0.538997 2.842548 8.920912 0.770248 11.142278 0.000212 397 C 4.881145 8.952205 16.785933 0.212686 32.632069 0.37952734E+03 0.85871589E+04 9.034391 6.596979 0.244993 2.097561 0.999684 25.153008 69.933847 0.629537 0.430010 -1.060310 -0.049729 0.037081 0.027740 0.067952 -0.014064 0.030177 0.009480 0.073101 0.040364 -0.049968 -0.003255 0.053223 10.723677 9.502721 1.559242 5.025954 7.576228 4.722496 15.092082 0.005441 398 C 5.484904 8.215179 15.727325 -0.240678 32.804045 0.53155801E+03 0.13130053E+05 8.861103 7.698527 0.133836 2.004011 0.998267 31.357566 92.151052 0.593054 0.418115 -1.064011 0.010118 -0.027092 -0.066147 0.072192 0.005117 0.022302 0.005639 0.035707 0.029329 -0.023775 -0.010956 0.034731 9.351327 9.681240 -0.610464 1.424194 7.671832 2.863821 10.700909 0.001643 399 C 4.522043 8.012939 14.695962 -0.166608 32.885290 0.51557678E+03 0.12683148E+05 9.005945 7.667600 -0.009910 1.958652 0.998963 31.193172 92.540406 0.582258 0.427619 -1.054323 0.053873 0.008513 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12.777699 -3.935552 7.202033 -0.098838 29.233814 0.37502027E+03 0.85302280E+04 8.318230 6.516503 0.216735 2.066756 0.999578 27.931643 80.000319 0.634154 0.424625 -1.054884 -0.018193 -0.023251 0.001999 0.029591 0.006610 0.005597 0.007955 0.010978 -0.034100 -0.015590 -0.001318 0.016908 9.279860 9.881154 3.429320 0.078005 6.800467 0.838927 11.157960 0.000133 406 C 3.668812 17.898548 7.521172 -0.074537 31.940105 0.41570834E+03 0.97437581E+04 8.943302 6.950142 -0.063889 1.958655 0.999651 29.290313 86.352072 0.599706 0.435742 -1.043639 0.014701 0.015259 -0.040951 0.046108 -0.037703 -0.004432 0.000106 -0.010209 0.040129 -0.044919 0.013070 0.031849 10.128584 11.396475 4.513747 0.169580 8.001833 1.368759 10.987442 -0.000003 407 C 2.910914 17.136807 6.715541 -0.150549 41.615236 0.50109336E+03 0.12114032E+05 10.305666 7.405742 0.058828 2.006033 0.999221 28.951463 82.330270 0.617286 0.410440 -1.076206 -0.007899 0.031100 0.011481 0.034080 -0.006458 0.000382 0.006925 -0.007688 -0.049851 -0.018349 0.001482 0.016867 12.444366 12.828980 5.246668 -1.814243 9.260964 0.996484 15.243154 0.000585 408 C 1.711321 16.340251 7.289602 0.532638 23.946584 0.25458059E+03 0.52850805E+04 7.606677 5.639734 0.119254 2.108441 0.999553 22.157343 61.722019 0.629733 0.468515 -1.023640 -0.050819 -0.002536 0.025441 0.056888 -0.004736 0.051553 -0.026035 0.031775 0.009430 -0.051767 -0.014215 0.065982 8.835015 8.568462 2.729502 -2.537914 9.486134 1.530191 8.450450 0.000003 409 C 0.376666 14.361769 7.412198 -0.126583 26.888040 0.35576308E+03 0.80287692E+04 7.971307 6.345613 -0.234041 1.942806 0.998211 27.919149 81.043821 0.639441 0.424441 -1.049412 0.083866 0.057670 -0.054887 0.115637 0.031988 -0.024923 -0.052196 0.022009 -0.130336 -0.075399 -0.002818 0.078217 9.082137 8.238109 2.565609 0.640704 8.864645 2.228986 10.143657 0.000332 410 C -0.085704 13.573063 6.415861 0.212715 32.632104 0.37952909E+03 0.85872305E+04 9.034490 6.597070 0.244873 2.097529 0.999685 25.153090 69.934795 0.629520 0.430020 -1.060302 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0.96749033E+04 8.323140 6.890718 0.204327 2.057991 0.998886 27.781835 79.338321 0.615812 0.427844 -1.057361 0.048923 0.008173 0.073591 0.088747 -0.003559 0.052165 0.021889 -0.033602 0.041771 -0.063745 0.007519 0.056226 8.963040 5.746643 0.224435 1.388605 13.093851 2.125357 8.048626 0.013490 414 C 1.863814 13.967379 2.953982 -0.078908 27.023612 0.41622359E+03 0.97983479E+04 8.130950 6.954923 -0.521531 1.832713 0.996342 29.544671 88.450697 0.597023 0.435802 -1.039397 0.084091 -0.009984 -0.032890 0.090844 -0.047597 -0.013486 0.004695 0.015751 -0.086748 -0.037607 -0.026998 0.064605 9.159134 8.174423 -1.952030 -0.611762 12.075760 0.210081 7.227219 -0.000005 415 C 3.225464 11.990017 2.778844 0.226920 30.799095 0.36279388E+03 0.81460716E+04 8.636037 6.442239 0.098726 2.042549 0.999790 25.603887 71.762497 0.635877 0.428988 -1.057094 -0.006959 0.042945 -0.007689 0.044179 -0.023983 0.007802 0.006319 -0.091545 -0.086693 -0.043106 -0.023211 0.066317 10.197060 11.027316 -2.205410 -2.182982 14.281722 -0.498737 5.282142 0.000062 416 C 2.145034 11.240647 3.201120 -0.254631 36.901357 0.52247878E+03 0.12903819E+05 9.725599 7.711023 -0.098002 1.927804 0.999052 31.842570 94.847662 0.581125 0.426763 -1.054191 -0.008906 -0.049451 0.005343 0.050530 -0.015349 -0.004926 -0.001245 -0.005911 -0.057101 -0.020593 -0.004664 0.025256 10.891970 10.833928 -0.894384 -1.924389 15.747299 -1.429251 6.094683 0.000157 417 C 2.356349 9.827285 3.349014 -0.026188 29.371842 0.38221999E+03 0.87409319E+04 8.422386 6.626920 0.148900 2.045993 0.999508 27.735986 79.818278 0.621613 0.430865 -1.050381 0.006987 0.043501 0.001155 0.044074 0.010887 0.007043 -0.013903 -0.013367 0.014317 -0.022006 0.003257 0.018748 9.400215 10.042691 -0.848016 -1.750631 12.533522 -1.290721 5.624432 0.000194 418 C 3.476496 9.294743 2.975387 -0.098791 29.230826 0.37497067E+03 0.85287614E+04 8.317493 6.515930 0.216931 2.066832 0.999579 27.929657 79.991318 0.634207 0.424607 -1.054902 0.018657 0.022930 -0.001380 0.029594 0.006980 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29.369964 0.38218556E+03 0.87399718E+04 8.422152 6.626745 0.148478 2.045886 0.999507 27.735070 79.815572 0.621603 0.430881 -1.050369 -0.023723 -0.031578 0.019487 0.044042 0.000181 0.009778 -0.009972 -0.015827 -0.044187 -0.021920 0.003213 0.018708 9.399923 5.437560 1.800521 -1.399607 11.090102 -0.794342 11.672108 0.000193 444 C -0.025385 5.117566 2.527814 -0.098820 29.233470 0.37501279E+03 0.85299658E+04 8.317964 6.516276 0.216812 2.066773 0.999580 27.931346 79.997519 0.634192 0.424604 -1.054903 -0.015860 -0.024880 -0.001977 0.029571 0.001723 -0.005515 -0.007743 -0.016806 -0.034050 -0.015419 -0.001361 0.016780 9.279578 4.987136 1.699068 -0.764923 11.693925 -0.353331 11.157673 0.000125 445 C -0.236712 3.807562 2.208675 -0.074560 31.940463 0.41571343E+03 0.97438038E+04 8.942891 6.949834 -0.064049 1.958591 0.999650 29.290530 86.349396 0.599771 0.435698 -1.043676 0.009503 0.018950 0.040943 0.046106 -0.026104 -0.001408 0.004342 0.055367 0.039960 -0.044922 0.013071 0.031851 10.128113 5.541726 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-0.009761 1.958737 0.998963 31.190227 92.529387 0.582285 0.427621 -1.054321 0.053870 -0.001919 -0.008791 0.054617 0.010613 -0.004592 -0.019566 0.033383 -0.045409 -0.032146 0.002217 0.029928 9.594033 9.611240 1.208978 -0.307940 8.388139 -3.864914 10.782722 0.001797 452 C 19.153808 -2.346949 4.485460 0.046856 29.134816 0.41639125E+03 0.96813409E+04 8.325542 6.892366 0.203749 2.057669 0.998885 27.791115 79.373494 0.615752 0.427825 -1.057361 -0.008581 0.049037 -0.073605 0.088860 0.007829 -0.003098 -0.056354 0.030912 0.042016 -0.063740 0.007671 0.056069 8.965838 12.140701 2.484732 -1.541744 6.705794 -2.018367 8.051018 0.012932 453 C 15.067306 -5.335354 15.616405 -0.078932 27.025211 0.41625360E+03 0.97991638E+04 8.131137 6.955089 -0.521648 1.832660 0.996340 29.545143 88.450623 0.597030 0.435791 -1.039410 -0.050165 0.071444 0.025099 0.090834 -0.005145 -0.003505 0.049799 -0.051286 0.005298 -0.037865 -0.026929 0.064794 9.159383 7.967996 0.373064 1.214948 8.464227 2.547324 11.045926 -0.000033 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-0.022924 -0.021890 0.003059 0.018832 9.400825 9.331443 -1.344144 2.892623 9.182168 2.730003 9.688865 0.000094 457 C 0.861199 8.204922 0.192651 -0.098844 29.234734 0.37503142E+03 0.85305686E+04 8.318474 6.516641 0.216667 2.066729 0.999578 27.932246 80.003175 0.634139 0.424630 -1.054878 -0.018197 0.013355 -0.019133 0.029590 0.001544 0.008524 -0.001028 0.026537 0.012581 -0.015589 -0.001319 0.016909 9.280175 9.881650 -1.647299 3.009002 9.342365 2.306290 8.616510 0.000057 458 C -8.247688 -2.435567 19.261206 -0.074545 31.941621 0.41572563E+03 0.97443265E+04 8.943753 6.950392 -0.064215 1.958548 0.999651 29.291415 86.357831 0.599678 0.435756 -1.043624 0.014694 -0.043094 -0.007258 0.046106 0.015014 -0.034853 0.006512 -0.021341 0.006681 -0.044901 0.013067 0.031834 10.129177 11.397254 -2.110264 3.994023 9.056259 1.977294 9.934016 -0.000082 459 C -9.005586 -2.752404 18.198707 -0.150513 41.615452 0.50108773E+03 0.12113898E+05 10.305831 7.405776 0.058752 2.006014 0.999221 28.951331 82.330703 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32.636064 0.37955890E+03 0.85881519E+04 9.035460 6.597442 0.244762 2.097485 0.999685 25.154608 69.942104 0.629480 0.430034 -1.060283 0.021672 0.062385 -0.016056 0.067966 0.016276 0.025164 -0.022896 -0.010641 0.121374 -0.050029 -0.003289 0.053318 10.725347 6.920707 2.140439 4.307996 8.310597 3.554200 16.944736 0.007224 463 C 11.112622 -2.434486 14.713475 -0.240656 32.802874 0.53153126E+03 0.13129240E+05 8.860945 7.698355 0.133784 2.004014 0.998266 31.356716 92.148322 0.593058 0.418117 -1.064009 -0.044659 -0.046413 -0.032635 0.072205 0.005325 0.012257 -0.003469 0.007485 0.094428 -0.023790 -0.010979 0.034769 9.351207 6.742718 1.937269 1.695565 9.840362 0.763348 11.470539 0.001771 464 C 10.686797 -2.446857 13.353243 -0.166513 32.883034 0.51553171E+03 0.12681827E+05 9.005654 7.667334 -0.009839 1.958687 0.998963 31.192378 92.538825 0.582257 0.427627 -1.054313 -0.019772 -0.017469 0.047836 0.054629 0.015934 0.006588 -0.012799 0.002049 0.078731 -0.032382 0.002326 0.030057 9.594803 7.764849 2.789171 2.252334 9.279412 1.026743 11.740147 0.001351 465 C 11.263555 -1.287411 12.718857 0.046885 29.137274 0.41644220E+03 0.96828930E+04 8.326335 6.893135 0.203339 2.057537 0.998884 27.792176 79.379938 0.615667 0.427868 -1.057326 0.049101 0.059571 0.043876 0.088796 0.047039 0.022985 0.012687 -0.018010 0.089911 -0.063935 0.007660 0.056276 8.966648 5.748583 1.090800 0.888961 7.472205 -1.122395 13.679155 0.009415 466 C 13.780314 -4.425338 13.573137 -0.078899 27.022937 0.41621285E+03 0.97980059E+04 8.130774 6.954816 -0.521460 1.832748 0.996342 29.543802 88.446924 0.597031 0.435800 -1.039401 0.084089 -0.023479 -0.025093 0.090840 0.012094 -0.047953 -0.013042 0.046439 0.005293 -0.037615 -0.026976 0.064591 9.158908 8.174295 0.446055 -1.996309 8.257085 -1.994261 11.045346 -0.000030 467 C 15.141964 -3.588348 11.773115 0.226914 30.799015 0.36279421E+03 0.81460802E+04 8.636021 6.442247 0.098706 2.042543 0.999790 25.603873 71.762446 0.635875 0.428989 -1.057094 -0.006960 -0.028138 0.033348 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11.619347 0.000499 473 C 17.539557 -4.623095 11.393651 0.532654 23.945815 0.25457129E+03 0.52848441E+04 7.606572 5.639649 0.119380 2.108485 0.999553 22.156964 61.720894 0.629734 0.468518 -1.023638 0.038954 -0.040132 -0.010515 0.056908 0.038518 0.011204 -0.018967 -0.054246 -0.104554 -0.051801 -0.014137 0.065938 8.834948 9.754771 -3.143074 0.066651 6.197534 -1.137786 10.552539 -0.000040 474 C -4.815789 -5.516262 13.045780 -0.126526 26.888668 0.35575728E+03 0.80286961E+04 7.971816 6.345829 -0.234102 1.942779 0.998208 27.919687 81.048650 0.639382 0.424477 -1.049378 -0.099950 0.053604 -0.022505 0.115628 -0.034668 0.051945 0.002377 0.033677 -0.144029 -0.075582 -0.002626 0.078208 9.082935 8.389827 -0.674424 -0.725580 7.742717 -2.953456 11.116260 0.000212 475 C -5.103369 -6.108335 14.226983 0.212579 32.636728 0.37956617E+03 0.85883714E+04 9.035494 6.597443 0.244812 2.097486 0.999684 25.155481 69.945117 0.629488 0.430026 -1.060286 0.051591 0.041263 0.016094 0.067995 0.015987 0.030085 -0.015982 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36.900679 0.52247632E+03 0.12903601E+05 9.725107 7.710781 -0.097628 1.927915 0.999053 31.842275 94.842806 0.581166 0.426738 -1.054218 -0.043666 0.007848 -0.024233 0.050552 0.004758 -0.008913 -0.004559 0.040980 -0.005850 -0.020796 -0.004475 0.025271 10.891330 15.762371 0.187028 1.087855 5.291368 -0.899639 11.620250 0.000117 482 C 4.507657 5.586071 3.086308 -0.026197 29.372803 0.38223871E+03 0.87414213E+04 8.422343 6.626947 0.148898 2.045970 0.999509 27.736784 79.819484 0.621635 0.430847 -1.050398 0.038693 -0.011517 0.017679 0.044072 0.007133 0.018759 0.001451 -0.008933 -0.002699 -0.021982 0.003051 0.018930 9.400111 12.789489 0.486809 0.423241 4.862946 -0.761853 10.547896 0.000112 483 C 3.632197 5.470359 4.033995 -0.098824 29.233037 0.37500754E+03 0.85298181E+04 8.317857 6.516206 0.216618 2.066715 0.999578 27.931284 79.997256 0.634199 0.424601 -1.054905 0.015392 -0.011372 0.022583 0.029601 -0.002986 0.013735 0.006393 0.010518 0.002957 -0.015677 -0.001245 0.016922 9.279451 11.813477 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2.003960 0.998263 31.358426 92.155994 0.593021 0.418132 -1.063994 0.063440 0.033128 0.009638 0.072215 -0.019018 0.012973 -0.002463 0.022084 -0.057880 -0.023752 -0.010797 0.034549 9.351760 12.703060 0.139976 0.300299 9.403039 -1.209965 5.949181 -0.000366 490 C 10.521554 4.303092 9.321194 -0.166550 32.884285 0.51554949E+03 0.12682367E+05 9.005770 7.667370 -0.009813 1.958670 0.998964 31.193618 92.542722 0.582267 0.427616 -1.054320 -0.024239 0.048586 0.006039 0.054632 -0.013789 0.014135 -0.002153 -0.004606 -0.082923 -0.032318 0.002391 0.029927 9.594937 13.644807 0.554722 1.142110 9.499939 -0.543375 5.640064 0.000089 491 C 10.300697 2.891978 9.519683 0.046729 29.137775 0.41644269E+03 0.96828205E+04 8.325910 6.892654 0.203440 2.057521 0.998884 27.793564 79.381234 0.615759 0.427808 -1.057373 -0.080358 -0.037487 -0.005748 0.088858 0.009066 0.013547 -0.000648 0.043543 -0.186680 -0.063839 0.007677 0.056162 8.966243 11.380970 -2.846432 0.862594 10.223360 -1.159737 5.294400 -0.000901 492 C 10.243478 4.290699 5.653041 -0.078896 27.023933 0.41623236E+03 0.97985071E+04 8.130736 6.954796 -0.521622 1.832683 0.996342 29.543898 88.445249 0.597060 0.435777 -1.039423 0.003525 -0.038502 -0.082196 0.090835 -0.012263 -0.010780 0.039540 -0.072962 -0.013091 -0.037784 -0.026982 0.064766 9.158876 7.624816 -2.056041 -0.327497 12.070402 0.365738 7.781408 0.000032 493 C 10.864712 2.051558 5.024493 0.226919 30.800977 0.36281751E+03 0.81467948E+04 8.636604 6.442604 0.098741 2.042550 0.999789 25.604836 71.767731 0.635831 0.429009 -1.057074 -0.011626 0.041319 -0.010529 0.044196 -0.033745 0.003903 -0.006114 -0.058349 -0.127403 -0.042993 -0.023323 0.066316 10.197796 5.655475 -3.289112 0.635822 14.188123 0.997656 10.749791 0.000041 494 C 11.233336 1.814512 6.334131 -0.254658 36.902958 0.52251182E+03 0.12904889E+05 9.726021 7.711370 -0.098092 1.927776 0.999053 31.843537 94.852698 0.581098 0.426774 -1.054179 0.021937 -0.038547 0.024251 0.050550 -0.009200 0.001512 0.010161 -0.037861 -0.005856 -0.020908 -0.004497 0.025405 10.892438 6.337758 -3.145517 1.210946 14.718015 -0.725546 11.621541 0.000091 495 C 11.708405 0.494402 6.643540 -0.026153 29.371361 0.38220622E+03 0.87405395E+04 8.422281 6.626824 0.148528 2.045877 0.999508 27.736010 79.818022 0.621615 0.430868 -1.050379 -0.023746 0.032658 -0.017606 0.044050 0.008363 0.005047 -0.017984 -0.001977 -0.002505 -0.021912 0.003195 0.018717 9.400093 5.437620 -2.112420 0.859454 12.214697 -0.145047 10.547962 0.000150 496 C 11.891115 -0.369578 5.695853 -0.098836 29.234812 0.37503016E+03 0.85304843E+04 8.318275 6.516460 0.216735 2.066736 0.999579 27.932271 80.001495 0.634176 0.424608 -1.054897 -0.015868 0.010728 -0.022538 0.029577 -0.005643 -0.001271 -0.014885 -0.004454 0.003039 -0.015425 -0.001360 0.016785 9.279973 4.987286 -1.512049 1.089038 11.598087 -0.408865 11.254546 0.000096 497 C 11.679788 0.009029 4.401783 -0.074573 31.942163 0.41573460E+03 0.97444891E+04 8.943378 6.950121 -0.064397 1.958474 0.999650 29.291804 86.355868 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26.887601 0.35573867E+03 0.80281363E+04 7.971461 6.345528 -0.234157 1.942782 0.998209 27.918465 81.043252 0.639421 0.424459 -1.049394 0.026435 -0.001582 0.112552 0.115626 0.026542 0.036097 -0.020085 0.048576 0.187400 -0.075536 -0.002828 0.078364 9.082552 7.182893 -2.731808 0.954643 11.255239 -0.576853 8.809524 0.000149 501 C 8.853183 3.457015 0.640224 0.212611 32.637676 0.37957451E+03 0.85886625E+04 9.035949 6.597712 0.244720 2.097470 0.999685 25.155591 69.947316 0.629443 0.430052 -1.060263 -0.049791 -0.042502 -0.018321 0.067980 -0.019049 0.027408 -0.019802 0.022520 -0.111639 -0.049957 -0.003302 0.053259 10.726007 9.504858 -5.134253 1.163078 17.306869 -0.893788 5.366295 0.006885 502 C 9.456958 4.742300 0.749198 -0.240694 32.803890 0.53155530E+03 0.13130040E+05 8.861301 7.698683 0.133598 2.003957 0.998265 31.357527 92.152757 0.593025 0.418134 -1.063993 0.010089 0.070849 -0.009657 0.072212 -0.021734 0.006813 -0.011161 0.006643 -0.057855 -0.023540 -0.010984 0.034523 9.351570 9.681662 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23.317834 59.096709 0.753629 0.362448 -1.136861 -0.149794 -0.064114 -0.059073 0.173317 -0.105070 0.037216 -0.005142 -0.038835 -0.314284 -0.117684 -0.044465 0.162149 9.835544 9.109518 -4.877157 1.010368 15.536859 -0.471185 4.860255 0.000051 792 O 17.838266 12.395591 1.776670 -0.450930 31.144569 0.49110538E+03 0.11498385E+05 7.804349 6.894873 0.705879 2.311756 0.997342 25.763114 66.015220 0.720667 0.363002 -1.140125 -0.003329 -0.000197 0.018638 0.018934 0.065814 0.027344 -0.036363 -0.009804 0.298621 -0.124726 0.015573 0.109152 8.305220 7.130944 -0.582931 1.271313 6.152430 -0.544847 11.632286 -0.002818 793 O -4.823734 11.395690 3.259499 -0.441333 28.594967 0.45094780E+03 0.10402095E+05 7.476327 6.685881 0.343136 2.186249 0.996248 26.154347 67.933500 0.714314 0.371725 -1.126107 -0.007884 0.012229 0.006803 0.016062 -0.047155 0.031243 -0.022884 0.030293 -0.408215 -0.141853 0.018508 0.123345 7.784677 9.128688 -3.134144 0.603188 7.649318 -0.107847 6.576026 -0.001953 794 O -6.395113 12.779848 3.870533 -0.424361 28.318465 0.40368927E+03 0.89705359E+04 7.207929 6.115505 1.272479 2.481459 0.999612 25.284441 62.452652 0.793389 0.347415 -1.156450 0.016600 -0.004859 -0.010849 0.020417 -0.002759 -0.095605 0.106435 -0.003729 -0.010042 -0.142498 -0.001270 0.143768 7.825654 7.093015 -1.618597 -2.408304 6.405831 2.606112 9.978117 -0.005660 795 O -11.012305 15.502151 10.613318 -0.535371 42.397249 0.60927852E+03 0.15123568E+05 9.710001 7.756803 -0.062175 2.047995 0.992206 27.454188 73.513023 0.666326 0.370323 -1.129324 0.037297 -0.020036 0.023763 0.048551 -0.043427 -0.016471 0.001970 0.075987 0.116065 -0.077266 0.022832 0.054434 11.098222 12.125020 -3.228637 4.457709 10.049449 -3.876515 11.120197 0.001733 796 O 0.958153 -4.411867 12.467827 -0.153517 20.432097 0.29607652E+03 0.61200105E+04 5.849590 5.237926 0.564498 2.301421 0.999489 22.358774 54.168128 0.852731 0.347493 -1.150442 0.106811 -0.081435 -0.116502 0.177801 0.077312 0.056112 0.039774 0.177258 -0.171540 -0.100930 -0.065185 0.166114 6.113480 8.264127 1.064887 1.038235 5.088376 1.314466 4.987935 -0.000966 797 O -8.319174 13.024850 12.304365 -0.225025 32.067572 0.40788393E+03 0.91464470E+04 8.167603 6.278891 0.134066 2.160624 0.997777 23.318863 59.101177 0.753581 0.362460 -1.136846 -0.010503 -0.162629 0.059107 0.173355 -0.069509 0.017319 -0.033247 0.162287 -0.314298 -0.117594 -0.044556 0.162150 9.836404 17.889998 -1.773649 0.780861 6.758669 -0.795482 4.860546 0.000030 798 O -10.147980 15.332478 7.953177 -0.446413 31.009939 0.48852613E+03 0.11422821E+05 7.783217 6.877926 0.704814 2.312664 0.997328 25.698981 65.804789 0.721377 0.363127 -1.140040 0.000791 -0.003262 -0.018004 0.018314 0.053652 0.043312 -0.013308 -0.074138 0.297721 -0.123748 0.014895 0.108853 8.281583 6.609771 -0.757077 0.936047 6.638944 -1.013931 11.596033 0.055541 799 O 12.351954 16.103185 6.470349 -0.436910 28.447139 0.44806063E+03 0.10318474E+05 7.450499 6.664328 0.344078 2.187777 0.996246 26.083669 67.684685 0.715517 0.371713 -1.126165 0.013489 -0.003165 -0.006725 0.015401 -0.046243 0.032045 -0.021472 0.035692 -0.405097 -0.140803 0.017950 0.122852 7.756988 9.747545 -2.889694 0.303980 6.971238 -0.531970 6.552180 0.054973 800 O 14.180732 15.083041 5.859314 -0.416475 28.073069 0.39942792E+03 0.88520471E+04 7.167810 6.084025 1.277097 2.485317 0.999623 25.167637 62.074364 0.795291 0.347516 -1.156402 -0.010061 0.013781 0.010709 0.020145 -0.002674 -0.129338 0.053562 0.009376 -0.005772 -0.137933 -0.004243 0.142177 7.780541 7.457404 -1.464321 -3.237755 5.967438 1.392276 9.916781 0.105071 801 O 3.586152 -10.250644 17.941839 -0.534856 42.381087 0.60898326E+03 0.15114411E+05 9.707702 7.755067 -0.062304 2.048071 0.992205 27.447188 73.489882 0.666382 0.370337 -1.129313 -0.022094 0.009188 -0.042187 0.048500 -0.055288 0.000421 0.025961 0.022081 0.103223 -0.077361 0.022799 0.054561 11.095415 9.419773 -1.811308 4.741039 9.394385 -3.472339 14.472087 0.001024 802 O -8.419260 9.688091 16.130141 -0.153518 20.424193 0.29593745E+03 0.61162856E+04 5.847430 5.236158 0.564730 2.301511 0.999489 22.356414 54.154830 0.853024 0.347422 -1.150525 0.097914 -0.063346 -0.134202 0.177792 0.082508 0.081798 0.076077 0.079192 -0.044148 -0.100903 -0.065221 0.166125 6.111128 7.282987 1.576470 1.141272 4.851232 1.460203 6.199166 -0.000801 803 O -5.468732 13.577631 14.312606 -0.225030 32.066772 0.40787443E+03 0.91461627E+04 8.167408 6.278746 0.133876 2.160563 0.997773 23.318883 59.100623 0.753604 0.362452 -1.136854 0.031929 0.147466 -0.085283 0.173317 0.024737 0.058078 0.024360 -0.054024 0.435248 -0.117742 -0.044557 0.162299 9.836162 5.985326 1.789416 3.583875 7.671962 3.168385 15.851199 0.000040 804 O -2.394268 10.389165 17.138153 -0.450898 31.144243 0.49110890E+03 0.11498533E+05 7.804474 6.895077 0.705984 2.311804 0.997343 25.762645 66.015069 0.720626 0.363021 -1.140106 0.016459 -0.009074 -0.002598 0.018973 -0.035661 0.025420 -0.039065 0.054908 -0.339928 -0.124569 0.015500 0.109069 8.305301 9.458733 -2.784875 0.949973 8.102819 -0.998653 7.354352 -0.002873 805 O -1.102512 9.647669 18.671577 -0.441267 28.565368 0.45034693E+03 0.10384345E+05 7.469630 6.680058 0.344130 2.186593 0.996264 26.145692 67.889188 0.714874 0.371573 -1.126269 0.002416 -0.008348 -0.013494 0.016050 0.073134 0.032460 -0.021090 -0.050232 0.353021 -0.141924 0.018463 0.123461 7.777625 5.862549 -0.740104 0.653301 5.890334 -0.036821 11.579993 -0.001993 806 O -0.732322 9.112864 16.589390 -0.424343 28.314208 0.40362256E+03 0.89686834E+04 7.207203 6.115012 1.272450 2.481457 0.999612 25.283032 62.447892 0.793419 0.347417 -1.156448 -0.012109 0.001655 0.016343 0.020408 -0.009109 -0.112288 0.082775 -0.060645 0.011305 -0.142404 -0.001352 0.143756 7.824786 7.659087 -2.540976 -2.709116 7.426647 2.179620 8.388626 -0.005756 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 4.446793 The total net atomic charge of the unit cell is 0.000005 Accuracy of reproducing the electrostatic potential in the unit cell: The inner radius (bohr) = 5.0000 The outer radius (bohr) = 12.0000 Valid grid points have density less than (e/(bohr^3)) = 0.0001 The number of valid grid points were= 224000 The rms potential error without charges in kcal/mol is= 7.39962 The rms potential error with partial charges in kcal/mol is= 0.62826 The RRMSE value at monopole order= 0.08490 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.61432 The RRMSE value at monopole order with cloud penetration is= 0.08302 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.53829 The RRMSE value at dipole order= 0.07275 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.54255 The RRMSE value at dipole order with cloud penetration= 0.07332 ****************************************************** 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.