104 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 5.552000 0.000000 0.000000 }, { 0.000000 13.368600 0.000000 }, { -2.021123 0.000000 20.698557 }] Eu 3.776498 8.457912 10.925112 1.425943 Eu -1.256183 1.773612 20.122723 1.425178 Eu -0.245621 4.910688 9.773445 1.425936 Eu 4.787060 11.594988 0.575834 1.425144 P 2.438481 6.963436 8.568168 1.290848 P 2.102958 0.279136 1.781111 1.290341 P 1.092396 6.405164 12.130389 1.290842 P 1.427919 13.089464 18.917446 1.290341 H 3.952632 7.755125 6.969204 0.162228 H 3.469398 6.323348 6.567652 0.160889 H 2.849281 9.740362 6.180589 0.112071 H 1.611495 9.341978 7.064418 0.126400 H 0.193770 9.375399 5.145661 0.103317 H 0.891895 10.775092 5.273992 0.113288 H 2.503463 10.140083 3.632597 0.113524 H 2.259898 8.019823 2.533503 0.121127 H 1.042446 7.666892 3.464938 0.112525 H 3.047987 6.654889 4.344627 0.112357 H 3.717395 8.074634 4.454329 0.109741 H 0.588807 1.070825 3.380074 0.162212 H 1.072040 13.007648 3.781626 0.160858 H 1.692157 3.056062 4.168689 0.112004 H 2.929944 2.657678 3.284861 0.126207 H 4.347669 2.691099 5.203617 0.103290 H 3.649544 4.090792 5.075286 0.113149 H 2.037976 3.455783 6.716682 0.112380 H 2.281541 1.335523 7.815775 0.121488 H 3.498992 0.982592 6.884340 0.112608 H 1.493451 -0.029411 6.004651 0.112422 H 0.824043 1.390334 5.894949 0.109977 H -0.421755 5.613475 13.729353 0.162240 H 0.061479 7.045252 14.130905 0.160890 H 0.681596 3.628238 14.517968 0.112081 H 1.919382 4.026622 13.634139 0.126391 H 3.337107 3.993201 15.552896 0.103312 H 2.638982 2.593508 15.424565 0.113283 H 1.027414 3.228517 17.065960 0.113497 H 1.270979 5.348777 18.165054 0.121135 H 2.488431 5.701708 17.233619 0.112520 H 0.482890 6.713711 16.353930 0.112350 H -0.186518 5.293966 16.244228 0.109760 H 2.942070 12.297775 17.318483 0.162212 H 2.458837 0.360952 16.916931 0.160871 H 1.838720 10.312538 16.529868 0.112004 H 0.600933 10.710922 17.413696 0.126202 H -0.816792 10.677501 15.494940 0.103290 H -0.118667 9.277808 15.623271 0.113150 H 1.492901 9.912817 13.981875 0.112379 H 1.249336 12.033077 12.882782 0.121487 H 0.031885 12.386008 13.814217 0.112610 H 2.037426 0.029411 14.693906 0.112428 H 2.706834 11.978266 14.803608 0.109981 C 3.170465 7.188296 6.888480 -0.439415 C 2.010525 9.253745 6.184729 -0.132102 C 1.047117 9.833942 5.100124 -0.229121 C 1.647490 9.665498 3.682273 -0.125481 C 1.884892 8.146825 3.417332 -0.225506 C 2.874395 7.596039 4.501936 -0.121884 C 0.693218 10.216284 2.589389 0.609461 C 1.370974 0.503996 3.460799 -0.439893 C 2.530913 2.569445 4.164550 -0.131952 C 3.494322 3.149642 5.249154 -0.228828 C 2.893948 2.981198 6.667005 -0.120425 C 2.656547 1.462525 6.931947 -0.225315 C 1.667044 0.911739 5.847342 -0.122248 C 3.848220 3.531984 7.759889 0.589744 C 0.360412 6.180304 13.810077 -0.439423 C 1.520352 4.114855 14.513828 -0.132108 C 2.483760 3.534658 15.598433 -0.229121 C 1.883387 3.703102 17.016284 -0.125409 C 1.645985 5.221775 17.281225 -0.225504 C 0.656482 5.772561 16.196621 -0.121895 C 2.837659 3.152316 18.109168 0.609212 C 2.159903 12.864604 17.237758 -0.439892 C 0.999964 10.799155 16.534007 -0.131955 C 0.036555 10.218958 15.449403 -0.228827 C 0.636929 10.387402 14.031552 -0.120425 C 0.874330 11.906075 13.766610 -0.225315 C 1.863833 12.456861 14.851215 -0.122248 C -0.317343 9.836616 12.938668 0.589743 N 2.255958 7.783199 5.865971 0.072913 N 2.285481 1.098899 4.483307 0.074245 N 1.274919 5.585401 14.832586 0.072990 N 1.245396 12.269701 16.215250 0.074273 O 2.104335 8.328638 9.198439 -0.765968 O 3.647769 6.435644 9.403354 -0.803618 O 1.260711 6.018544 8.467780 -0.735772 O -0.273672 10.951557 2.916427 -0.577388 O 0.961962 10.010408 1.395083 -0.586055 O 2.437104 1.644338 1.150840 -0.767405 O 0.893670 13.119944 0.945924 -0.804080 O 3.280728 12.702844 1.881499 -0.737018 O -0.736889 4.267257 7.432852 -0.568086 O 3.579477 3.326108 8.954196 -0.585025 O 1.426542 5.039962 11.500118 -0.765957 O -0.116892 6.932956 11.295203 -0.803613 O 2.270166 7.350056 12.230777 -0.735768 O -1.747451 2.417043 17.782130 -0.577436 O 2.568915 3.358192 19.303474 -0.586308 O 1.093773 11.724262 19.547717 -0.767434 O 2.637207 0.248656 19.752633 -0.804022 O 0.250149 0.665756 18.817058 -0.736932 O -1.284234 9.101343 13.265705 -0.568083 O -0.048600 10.042492 11.744361 -0.585030 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 3.776498 8.457912 10.925112 1.425943 176.633773 0.48330604E+04 0.18762818E+06 22.004550 19.818845 0.424637 1.852686 0.998324 90.588061 240.960113 0.517684 0.304765 -1.272291 -0.007794 -0.075489 0.031267 0.082079 -0.098131 -0.110262 -0.079422 -0.044126 -0.102530 -0.196832 0.078394 0.118438 24.502288 28.280770 3.605054 7.165130 19.271321 6.040360 25.954772 0.020822 2 Eu -1.256183 1.773612 20.122723 1.425178 176.524886 0.48292805E+04 0.18743980E+06 21.992172 19.808018 0.435888 1.855837 0.998331 90.580454 240.892229 0.517960 0.304671 -1.272424 0.008554 -0.076093 -0.030723 0.082506 0.097370 -0.110204 0.079729 -0.045385 -0.105677 -0.196759 0.078567 0.118192 24.488399 28.259825 -3.601814 7.162107 19.258685 -6.038594 25.946687 0.013194 3 Eu -0.245621 4.910688 9.773445 1.425936 176.633380 0.48330464E+04 0.18762750E+06 22.004516 19.818815 0.424635 1.852686 0.998324 90.588017 240.959909 0.517684 0.304765 -1.272291 0.007792 0.075488 -0.031264 0.082077 -0.098131 -0.110264 -0.079424 -0.044129 -0.102524 -0.196835 0.078398 0.118437 24.502252 28.280712 3.605035 7.165092 19.271312 6.040344 25.954733 0.020837 4 Eu 4.787060 11.594988 0.575834 1.425144 176.524667 0.48292941E+04 0.18744046E+06 21.992079 19.807984 0.436138 1.855898 0.998331 90.581454 240.894960 0.517962 0.304669 -1.272426 -0.008589 0.076139 0.030667 0.082531 0.097346 -0.110215 0.079762 -0.045453 -0.105737 -0.196781 0.078604 0.118177 24.488219 28.259663 -3.601501 7.161755 19.258507 -6.038236 25.946486 0.013125 5 P 2.438481 6.963436 8.568168 1.290848 68.673867 0.12805822E+04 0.38886821E+05 13.668738 11.433367 0.268926 1.870407 0.999642 49.640624 154.859594 0.526913 0.382800 -1.102331 -0.037642 -0.033683 0.060290 0.078653 -0.061212 -0.004026 -0.014073 0.002354 -0.023743 -0.060441 -0.005413 0.065854 15.411449 17.100590 1.460094 1.282457 11.910769 -0.618897 17.222986 0.002746 6 P 2.102958 0.279136 1.781111 1.290341 68.690211 0.12809378E+04 0.38899149E+05 13.668413 11.433182 0.272982 1.871365 0.999651 49.653368 154.887203 0.527056 0.382681 -1.102450 0.037791 -0.033104 -0.060565 0.078690 0.061143 -0.003587 0.014400 0.003775 -0.023301 -0.060442 -0.005381 0.065823 15.410654 17.100367 -1.460450 1.281371 11.911520 0.616721 17.220075 0.002477 7 P 1.092396 6.405164 12.130389 1.290842 68.674102 0.12805891E+04 0.38887064E+05 13.668732 11.433369 0.268936 1.870410 0.999642 49.640658 154.859516 0.526915 0.382798 -1.102333 0.037641 0.033683 -0.060289 0.078652 -0.061211 -0.004025 -0.014074 0.002355 -0.023753 -0.060439 -0.005416 0.065854 15.411435 17.100591 1.460090 1.282440 11.910758 -0.618882 17.222955 0.002725 8 P 1.427919 13.089464 18.917446 1.290341 68.689702 0.12809373E+04 0.38899109E+05 13.668328 11.433168 0.272963 1.871365 0.999650 49.652930 154.885483 0.527057 0.382681 -1.102451 -0.037781 0.033118 0.060553 0.078682 0.061161 -0.003595 0.014384 0.003705 -0.023330 -0.060450 -0.005392 0.065842 15.410506 17.100164 -1.460389 1.281310 11.911500 0.616729 17.219854 0.002457 9 H 3.952632 7.755125 6.969204 0.162228 0.916439 0.71480324E+01 0.68809124E+02 1.618872 1.610639 -0.986277 2.431750 0.997640 3.402510 9.698276 0.467525 1.360948 -0.692190 0.024050 0.011340 0.001321 0.026623 0.003504 0.008017 -0.001145 -0.000291 -0.019285 -0.011509 0.002670 0.008840 1.624941 1.822127 0.249652 0.086895 1.603790 -0.040475 1.448905 0.016138 10 H 3.469398 6.323348 6.567652 0.160889 0.928468 0.70233707E+01 0.67970252E+02 1.688736 1.638026 -1.277262 2.296298 0.994234 3.624039 10.691594 0.441779 1.432608 -0.676752 0.008615 -0.024849 -0.007809 0.027435 0.004378 0.007096 0.002538 -0.002662 -0.010081 -0.008884 -0.000756 0.009639 1.721384 1.432972 -0.222969 -0.004841 2.238525 0.069249 1.492655 -0.000523 11 H 2.849281 9.740362 6.180589 0.112071 1.056649 0.83453965E+01 0.81696653E+02 1.636886 1.627358 -0.653516 2.557633 0.999861 3.309762 8.856307 0.525773 1.190010 -0.731670 0.021215 0.019491 -0.002312 0.028901 0.001649 -0.000297 0.000086 -0.003326 -0.024385 -0.008138 0.001732 0.006406 1.633586 1.920874 0.254457 -0.011779 1.593368 -0.059379 1.386517 0.012850 12 H 1.611495 9.341978 7.064418 0.126400 1.068553 0.79955390E+01 0.77636588E+02 1.658767 1.597929 -0.859888 2.469855 0.998811 3.335744 8.964149 0.526731 1.197563 -0.728647 -0.019689 0.008096 0.030426 0.037135 -0.004447 -0.010008 0.004168 -0.006289 -0.011232 -0.012594 0.000072 0.012522 1.678885 1.494180 -0.042978 -0.268011 1.384110 -0.094002 2.158364 0.001482 13 H 0.193770 9.375399 5.145661 0.103317 1.046725 0.80406481E+01 0.79341579E+02 1.720459 1.665657 -1.060163 2.358431 0.995089 3.735785 10.617804 0.479717 1.293932 -0.704261 -0.019204 -0.013093 -0.001744 0.023308 0.006597 -0.002218 0.001703 0.011471 0.012425 -0.011212 0.003928 0.007284 1.751233 2.227878 0.366222 -0.055242 1.609821 -0.085675 1.416000 0.000952 14 H 0.891895 10.775092 5.273992 0.113288 1.065044 0.79368542E+01 0.76829813E+02 1.644899 1.582245 -0.832433 2.468406 0.998575 3.377718 9.026417 0.534927 1.182852 -0.731807 -0.001659 0.025896 0.000660 0.025958 0.000091 -0.003247 0.001427 -0.011794 0.001683 -0.007517 0.001474 0.006043 1.678833 1.377841 -0.113277 0.011681 2.292712 0.023817 1.365945 -0.000358 15 H 2.503463 10.140083 3.632597 0.113524 0.983942 0.77030457E+01 0.75301467E+02 1.665051 1.644560 -0.885151 2.449598 0.997085 3.612388 10.264423 0.475880 1.316643 -0.700255 0.032613 0.017357 0.001981 0.036997 0.004882 -0.002793 0.004598 -0.006956 -0.003753 -0.008499 0.000804 0.007694 1.679492 1.949312 0.262594 -0.061140 1.659131 -0.132686 1.430033 0.000364 16 H 2.259898 8.019823 2.533503 0.121127 1.110693 0.84812343E+01 0.82665601E+02 1.635886 1.595565 -0.775469 2.500448 0.999278 3.234435 8.402408 0.558263 1.125644 -0.748164 0.012295 0.000449 -0.026350 0.029081 -0.002177 -0.006347 0.003123 0.001710 0.002852 -0.005790 -0.002676 0.008466 1.637884 1.476472 -0.070706 -0.244611 1.420906 0.054608 2.016274 -0.000320 17 H 1.042446 7.666892 3.464938 0.112525 1.116110 0.87791757E+01 0.86788402E+02 1.677089 1.651675 -0.734378 2.517614 0.999286 3.346450 8.914133 0.531706 1.165270 -0.737644 -0.022847 -0.010246 0.001545 0.025087 0.001840 0.003151 0.000331 0.002038 -0.029821 -0.010541 0.002982 0.007559 1.677353 1.999067 0.301773 -0.026269 1.635909 -0.030174 1.397083 0.000589 18 H 3.047987 6.654889 4.344627 0.112357 0.991200 0.71388307E+01 0.66808481E+02 1.529224 1.471120 -0.631404 2.568837 0.999971 3.137537 8.049756 0.575707 1.136842 -0.744518 0.000162 -0.030920 -0.011767 0.033084 0.002221 -0.004026 0.003483 -0.015890 0.010042 -0.011325 0.002729 0.008596 1.558104 1.269527 -0.149288 0.011846 2.112747 0.051898 1.292039 0.000545 19 H 3.717395 8.074634 4.454329 0.109741 0.967901 0.73757670E+01 0.71058341E+02 1.624969 1.591133 -0.748385 2.512114 0.999138 3.511493 9.785345 0.493925 1.287174 -0.706859 0.021946 0.017118 -0.006708 0.028630 0.004875 -0.002075 0.000459 0.004309 0.014703 -0.007962 0.002140 0.005823 1.641236 2.030835 0.317511 -0.050853 1.538529 -0.074812 1.354345 0.012560 20 H 0.588807 1.070825 3.380074 0.162212 0.916477 0.71486206E+01 0.68817041E+02 1.618989 1.610764 -0.986640 2.431570 0.997639 3.402851 9.699793 0.467476 1.361046 -0.692169 -0.024016 0.011295 -0.001407 0.026577 -0.003452 0.008045 0.001144 -0.000313 -0.019286 -0.011527 0.002710 0.008817 1.625054 1.822219 -0.249659 0.086883 1.603950 0.040491 1.448994 0.016094 21 H 1.072040 13.007648 3.781626 0.160858 0.928550 0.70245030E+01 0.67987191E+02 1.689126 1.638386 -1.278117 2.295938 0.994204 3.625281 10.697394 0.441618 1.433006 -0.676673 -0.008689 -0.024814 0.007805 0.027425 -0.004371 0.007250 -0.002466 -0.002626 -0.009935 -0.009014 -0.000666 0.009680 1.721789 1.433271 0.223057 -0.004858 2.239116 -0.069307 1.492980 -0.000500 22 H 1.692157 3.056062 4.168689 0.112004 1.057843 0.83577528E+01 0.81848296E+02 1.638074 1.628514 -0.655177 2.556790 0.999854 3.311970 8.864023 0.525607 1.189939 -0.731677 -0.021242 0.019442 0.002196 0.028880 -0.001652 -0.000265 -0.000111 -0.003343 -0.024264 -0.008096 0.001703 0.006394 1.634777 1.922303 -0.254722 -0.011836 1.594549 0.059487 1.387478 0.012837 23 H 2.929944 2.657678 3.284861 0.126207 1.069578 0.80056006E+01 0.77761553E+02 1.660047 1.599105 -0.860673 2.469398 0.998802 3.337897 8.972572 0.526434 1.197820 -0.728581 0.019666 0.008085 -0.030474 0.037159 0.004416 -0.010007 -0.004162 -0.006280 -0.011202 -0.012589 0.000095 0.012494 1.680200 1.495303 0.043028 -0.268341 1.385106 0.094156 2.160192 0.001419 24 H 4.347669 2.691099 5.203617 0.103290 1.046066 0.80332994E+01 0.79246193E+02 1.719423 1.664655 -1.056653 2.360005 0.995157 3.733075 10.606492 0.479994 1.293558 -0.704354 0.019186 -0.013148 0.001932 0.023339 -0.006548 -0.002081 -0.001548 0.011199 0.012262 -0.011005 0.003873 0.007132 1.750171 2.226559 -0.366002 -0.055200 1.608808 0.085588 1.415145 0.000945 25 H 3.649544 4.090792 5.075286 0.113149 1.063448 0.79213828E+01 0.76639564E+02 1.643162 1.580647 -0.775124 2.495000 0.999059 3.374239 9.013553 0.535247 1.182769 -0.731849 0.001676 0.025855 -0.000429 0.025913 -0.000001 -0.002901 -0.001279 -0.011626 0.001762 -0.007205 0.001329 0.005876 1.677023 1.376478 0.113134 0.011646 2.290016 -0.023816 1.364575 -0.000212 26 H 2.037976 3.455783 6.716682 0.112380 0.987498 0.77363300E+01 0.75693765E+02 1.667517 1.646827 -0.882448 2.449846 0.997097 3.618202 10.278998 0.476199 1.314596 -0.700662 -0.032424 0.017400 -0.001669 0.036835 -0.004971 -0.002690 -0.004635 -0.007088 -0.003674 -0.008515 0.000688 0.007827 1.682034 1.952798 -0.263494 -0.061274 1.661509 0.133056 1.431794 0.000339 27 H 2.281541 1.335523 7.815775 0.121488 1.106094 0.84366425E+01 0.82126339E+02 1.632012 1.591924 -0.765715 2.505521 0.999350 3.226619 8.377992 0.558582 1.126436 -0.747999 -0.012140 0.000717 0.026506 0.029163 0.002283 -0.006230 -0.002707 0.001484 0.003666 -0.005584 -0.002653 0.008236 1.633984 1.473182 0.070408 -0.243785 1.417719 -0.054361 2.011052 -0.000180 28 H 3.498992 0.982592 6.884340 0.112608 1.116554 0.87835841E+01 0.86844555E+02 1.677686 1.652208 -0.735143 2.517229 0.999289 3.346810 8.916299 0.531553 1.165437 -0.737604 0.022920 -0.010107 -0.001475 0.025093 -0.001853 0.003114 -0.000252 0.002175 -0.029778 -0.010512 0.002934 0.007578 1.677962 1.999889 -0.302052 -0.026139 1.636555 0.030157 1.397440 0.000580 29 H 1.493451 -0.029411 6.004651 0.112422 0.990671 0.71343108E+01 0.66758255E+02 1.528979 1.470903 -0.631080 2.569092 0.999971 3.136786 8.048393 0.575580 1.137228 -0.744426 -0.000225 -0.030934 0.011827 0.033119 -0.002189 -0.004068 -0.003493 -0.015890 0.009914 -0.011324 0.002715 0.008609 1.557848 1.269368 0.149215 0.011841 2.112294 -0.051882 1.291881 0.000584 30 H 0.824043 1.390334 5.894949 0.109977 0.968045 0.73777884E+01 0.71087065E+02 1.625500 1.591647 -0.750319 2.511331 0.999126 3.512305 9.790215 0.493677 1.287652 -0.706750 -0.022013 0.017016 0.006783 0.028638 -0.004836 -0.002107 -0.000502 0.004427 0.014620 -0.007949 0.002128 0.005821 1.641772 2.031514 -0.317581 -0.050906 1.539018 0.074865 1.354785 0.012617 31 H -0.421755 5.613475 13.729353 0.162240 0.916417 0.71478217E+01 0.68806637E+02 1.618852 1.610620 -0.986289 2.431751 0.997640 3.402461 9.698126 0.467526 1.360955 -0.692188 -0.024052 -0.011340 -0.001321 0.026624 0.003503 0.008016 -0.001145 -0.000290 -0.019285 -0.011509 0.002670 0.008840 1.624920 1.822100 0.249646 0.086893 1.603771 -0.040474 1.448889 0.016133 32 H 0.061479 7.045252 14.130905 0.160890 0.928468 0.70233825E+01 0.67970422E+02 1.688738 1.638030 -1.277281 2.296290 0.994234 3.624045 10.691630 0.441778 1.432611 -0.676751 -0.008616 0.024848 0.007809 0.027435 0.004379 0.007096 0.002538 -0.002661 -0.010084 -0.008884 -0.000756 0.009639 1.721386 1.432974 -0.222968 -0.004841 2.238523 0.069249 1.492660 -0.000534 33 H 0.681596 3.628238 14.517968 0.112081 1.056630 0.83452044E+01 0.81694287E+02 1.636866 1.627338 -0.653538 2.557629 0.999861 3.309720 8.856163 0.525777 1.190008 -0.731670 -0.021215 -0.019494 0.002313 0.028904 0.001650 -0.000298 0.000087 -0.003328 -0.024386 -0.008138 0.001731 0.006408 1.633566 1.920847 0.254451 -0.011780 1.593347 -0.059377 1.386504 0.012836 34 H 1.919382 4.026622 13.634139 0.126391 1.068578 0.79957694E+01 0.77639288E+02 1.658784 1.597944 -0.859910 2.469840 0.998810 3.335786 8.964252 0.526733 1.197551 -0.728649 0.019690 -0.008098 -0.030426 0.037135 -0.004446 -0.010009 0.004169 -0.006291 -0.011231 -0.012595 0.000073 0.012522 1.678902 1.494193 -0.042978 -0.268012 1.384124 -0.094005 2.158391 0.001468 35 H 3.337107 3.993201 15.552896 0.103312 1.046726 0.80406426E+01 0.79341398E+02 1.720451 1.665650 -1.060102 2.358456 0.995090 3.735765 10.617689 0.479722 1.293921 -0.704263 0.019204 0.013092 0.001752 0.023309 0.006596 -0.002214 0.001701 0.011468 0.012422 -0.011209 0.003928 0.007281 1.751224 2.227867 0.366220 -0.055242 1.609812 -0.085675 1.415994 0.000940 36 H 2.638982 2.593508 15.424565 0.113283 1.065033 0.79367486E+01 0.76828421E+02 1.644879 1.582228 -0.832343 2.468445 0.998576 3.377688 9.026271 0.534934 1.182841 -0.731809 0.001659 -0.025895 -0.000652 0.025956 0.000091 -0.003240 0.001424 -0.011791 0.001684 -0.007511 0.001471 0.006040 1.678812 1.377825 -0.113275 0.011681 2.292680 0.023818 1.365931 -0.000377 37 H 1.027414 3.228517 17.065960 0.113497 0.984001 0.77036033E+01 0.75308042E+02 1.665094 1.644599 -0.885094 2.449606 0.997085 3.612496 10.264700 0.475884 1.316611 -0.700261 -0.032608 -0.017358 -0.001972 0.036993 0.004883 -0.002792 0.004598 -0.006961 -0.003749 -0.008500 0.000804 0.007696 1.679536 1.949372 0.262609 -0.061141 1.659172 -0.132691 1.430064 0.000351 38 H 1.270979 5.348777 18.165054 0.121135 1.110683 0.84811716E+01 0.82665104E+02 1.635901 1.595579 -0.775381 2.500494 0.999279 3.234421 8.402466 0.558248 1.125673 -0.748157 -0.012292 -0.000459 0.026352 0.029081 -0.002179 -0.006345 0.003117 0.001711 0.002858 -0.005785 -0.002678 0.008463 1.637899 1.476486 -0.070707 -0.244614 1.420918 0.054605 2.016293 -0.000337 39 H 2.488431 5.701708 17.233619 0.112520 1.116170 0.87797898E+01 0.86796006E+02 1.677147 1.651730 -0.734438 2.517576 0.999286 3.346561 8.914513 0.531698 1.165266 -0.737645 0.022850 0.010237 -0.001542 0.025086 0.001839 0.003151 0.000329 0.002045 -0.029820 -0.010541 0.002981 0.007560 1.677411 1.999142 0.301789 -0.026270 1.635965 -0.030177 1.397125 0.000566 40 H 0.482890 6.713711 16.353930 0.112350 0.991224 0.71390593E+01 0.66811175E+02 1.529249 1.471144 -0.631394 2.568836 0.999971 3.137591 8.049936 0.575702 1.136843 -0.744518 -0.000163 0.030918 0.011771 0.033083 0.002221 -0.004029 0.003483 -0.015889 0.010044 -0.011327 0.002731 0.008596 1.558131 1.269548 -0.149294 0.011847 2.112784 0.051896 1.292060 0.000523 41 H -0.186518 5.293966 16.244228 0.109760 0.967857 0.73753612E+01 0.71053637E+02 1.624938 1.591104 -0.748412 2.512114 0.999138 3.511419 9.785166 0.493921 1.287198 -0.706854 -0.021949 -0.017120 0.006714 0.028634 0.004876 -0.002078 0.000460 0.004311 0.014705 -0.007964 0.002139 0.005825 1.641204 2.030788 0.317499 -0.050849 1.538502 -0.074809 1.354323 0.012553 42 H 2.942070 12.297775 17.318483 0.162212 0.916483 0.71486817E+01 0.68817805E+02 1.618998 1.610773 -0.986665 2.431559 0.997639 3.402863 9.699853 0.467474 1.361050 -0.692168 0.024017 -0.011292 0.001407 0.026577 -0.003453 0.008045 0.001144 -0.000311 -0.019290 -0.011527 0.002709 0.008818 1.625063 1.822231 -0.249662 0.086883 1.603958 0.040492 1.449001 0.016083 43 H 2.458837 0.360952 16.916931 0.160871 0.928510 0.70241169E+01 0.67982552E+02 1.689083 1.638345 -1.278123 2.295944 0.994205 3.625180 10.697042 0.441621 1.433014 -0.676671 0.008687 0.024817 -0.007804 0.027427 -0.004373 0.007247 -0.002468 -0.002626 -0.009935 -0.009012 -0.000669 0.009681 1.721743 1.433236 0.223047 -0.004858 2.239052 -0.069305 1.492942 -0.000512 44 H 1.838720 10.312538 16.529868 0.112004 1.057841 0.83577368E+01 0.81848144E+02 1.638078 1.628517 -0.655190 2.556787 0.999854 3.311961 8.864015 0.525604 1.189946 -0.731675 0.021241 -0.019444 -0.002196 0.028880 -0.001652 -0.000265 -0.000111 -0.003343 -0.024265 -0.008097 0.001702 0.006395 1.634781 1.922309 -0.254724 -0.011836 1.594552 0.059488 1.387481 0.012814 45 H 0.600933 10.710922 17.413696 0.126202 1.069592 0.80057318E+01 0.77763115E+02 1.660059 1.599116 -0.860684 2.469390 0.998802 3.337918 8.972633 0.526433 1.197816 -0.728582 -0.019666 -0.008085 0.030474 0.037159 0.004416 -0.010008 -0.004161 -0.006279 -0.011201 -0.012588 0.000095 0.012493 1.680213 1.495313 0.043028 -0.268344 1.385115 0.094159 2.160212 0.001402 46 H -0.816792 10.677501 15.494940 0.103290 1.046058 0.80332043E+01 0.79244949E+02 1.719408 1.664641 -1.056631 2.360015 0.995157 3.733042 10.606347 0.479998 1.293551 -0.704355 -0.019186 0.013148 -0.001932 0.023339 -0.006547 -0.002080 -0.001548 0.011197 0.012261 -0.011004 0.003872 0.007131 1.750155 2.226537 -0.365998 -0.055200 1.608795 0.085587 1.415133 0.000931 47 H -0.118667 9.277808 15.623271 0.113150 1.063449 0.79213865E+01 0.76639597E+02 1.643161 1.580646 -0.775138 2.494994 0.999059 3.374237 9.013543 0.535247 1.182768 -0.731849 -0.001676 -0.025856 0.000429 0.025913 -0.000000 -0.002901 -0.001278 -0.011625 0.001762 -0.007204 0.001329 0.005875 1.677022 1.376477 0.113134 0.011646 2.290014 -0.023817 1.364574 -0.000233 48 H 1.492901 9.912817 13.981875 0.112379 0.987500 0.77363414E+01 0.75693896E+02 1.667518 1.646828 -0.882447 2.449846 0.997097 3.618201 10.278992 0.476199 1.314595 -0.700663 0.032424 -0.017400 0.001670 0.036835 -0.004971 -0.002690 -0.004636 -0.007088 -0.003674 -0.008515 0.000688 0.007827 1.682034 1.952800 -0.263494 -0.061274 1.661509 0.133056 1.431795 0.000326 49 H 1.249336 12.033077 12.882782 0.121487 1.106098 0.84366762E+01 0.82126707E+02 1.632012 1.591924 -0.765721 2.505518 0.999350 3.226622 8.377988 0.558584 1.126432 -0.748001 0.012140 -0.000717 -0.026506 0.029162 0.002283 -0.006230 -0.002707 0.001484 0.003666 -0.005584 -0.002652 0.008236 1.633984 1.473182 0.070408 -0.243784 1.417719 -0.054362 2.011052 -0.000196 50 H 0.031885 12.386008 13.814217 0.112610 1.116527 0.87832959E+01 0.86840891E+02 1.677652 1.652175 -0.735121 2.517242 0.999290 3.346756 8.916079 0.531562 1.165429 -0.737606 -0.022920 0.010108 0.001476 0.025094 -0.001853 0.003113 -0.000252 0.002174 -0.029777 -0.010512 0.002934 0.007578 1.677927 1.999845 -0.302043 -0.026140 1.636522 0.030156 1.397414 0.000556 51 H 2.037426 0.029411 14.693906 0.112428 0.990653 0.71341332E+01 0.66756101E+02 1.528953 1.470879 -0.631094 2.569089 0.999971 3.136740 8.048215 0.575589 1.137219 -0.744428 0.000225 0.030935 -0.011826 0.033119 -0.002189 -0.004068 -0.003493 -0.015889 0.009913 -0.011323 0.002715 0.008608 1.557821 1.269348 0.149211 0.011841 2.112254 -0.051881 1.291861 0.000564 52 H 2.706834 11.978266 14.803608 0.109981 0.968037 0.73777077E+01 0.71086075E+02 1.625490 1.591637 -0.750326 2.511331 0.999126 3.512275 9.790108 0.493679 1.287651 -0.706750 0.022013 -0.017015 -0.006784 0.028638 -0.004836 -0.002107 -0.000501 0.004428 0.014618 -0.007948 0.002128 0.005820 1.641762 2.031501 -0.317578 -0.050906 1.539008 0.074864 1.354777 0.012605 53 C 3.170465 7.188296 6.888480 -0.439415 34.927253 0.58336033E+03 0.14770407E+05 9.333584 8.005099 -0.383075 1.843439 0.996139 33.379646 99.795404 0.587250 0.411934 -1.066400 -0.022846 0.019982 -0.079204 0.084820 -0.023632 0.050887 -0.011291 -0.012479 -0.122772 -0.071290 0.008100 0.063190 10.528376 8.066771 -1.361497 1.064009 9.806221 -3.826861 13.712136 0.032002 54 C 2.010525 9.253745 6.184729 -0.132102 24.984451 0.40480334E+03 0.93645334E+04 7.529959 6.742857 -0.104037 1.971346 0.997824 28.371877 81.360147 0.628621 0.421187 -1.059372 -0.032336 -0.027090 -0.061854 0.074869 -0.035854 0.002567 0.004256 -0.064072 -0.008337 -0.047069 -0.002556 0.049625 8.111023 7.124486 -1.683554 1.286645 8.225738 -2.090909 8.982846 0.009003 55 C 1.047117 9.833942 5.100124 -0.229121 27.749576 0.45858622E+03 0.10960979E+05 8.040379 7.140442 -0.125432 1.933579 0.999331 30.419883 89.098747 0.614635 0.416927 -1.060499 0.078191 -0.037941 -0.016701 0.088500 -0.007316 -0.000979 0.003257 0.008281 0.126152 -0.029508 -0.012731 0.042239 8.683373 7.962402 -1.275786 1.029246 8.342872 -2.178303 9.744844 0.003766 56 C 1.647490 9.665498 3.682273 -0.125481 30.332254 0.48738782E+03 0.11796892E+05 8.662624 7.462069 -0.334207 1.907507 0.996493 28.790174 84.127513 0.590661 0.428425 -1.056100 -0.000160 -0.060462 0.059620 0.084913 -0.007978 -0.028792 0.021898 -0.057958 0.025569 -0.048050 0.000898 0.047152 9.754577 8.135436 -2.000940 1.491805 10.366368 -3.232608 10.761928 0.001995 57 C 1.884892 8.146825 3.417332 -0.225506 26.288418 0.43880129E+03 0.10354964E+05 7.721328 6.976520 -0.081586 1.953906 0.999101 29.892897 86.502314 0.624000 0.415950 -1.062978 0.034330 0.047816 0.065469 0.088040 -0.026125 0.017457 0.004770 -0.028861 -0.049942 -0.036844 -0.001777 0.038621 8.205497 7.303892 -1.491667 1.243006 9.054415 -1.360469 8.258185 0.002736 58 C 2.874395 7.596039 4.501936 -0.121884 24.685768 0.39910111E+03 0.91669604E+04 7.364689 6.624960 0.089406 2.032605 0.999115 27.859913 78.679219 0.646619 0.412396 -1.068803 -0.069470 0.036040 0.001500 0.078277 -0.020372 -0.003921 0.004861 -0.036099 0.134116 -0.049597 0.003970 0.045627 7.828566 7.040515 -1.200017 0.914687 7.590452 -1.381464 8.854732 0.014371 59 C 0.693218 10.216284 2.589389 0.609461 21.366806 0.25783329E+03 0.53754764E+04 7.157235 5.726533 -0.094083 2.027910 0.999283 22.278759 62.414423 0.615960 0.476953 -1.017973 -0.023365 0.020009 -0.035279 0.046807 0.073206 -0.014840 -0.004961 -0.072325 -0.171229 -0.065776 -0.045278 0.111055 8.122111 7.791469 -3.073195 1.490709 6.922743 -2.018301 9.652121 -0.043788 60 C 1.370974 0.503996 3.460799 -0.439893 34.934027 0.58357156E+03 0.14777099E+05 9.334719 8.006629 -0.382283 1.843672 0.996136 33.384572 99.814808 0.587184 0.411942 -1.066394 0.022669 0.020157 0.079487 0.085079 0.024013 0.051344 0.011157 -0.012107 -0.122960 -0.071699 0.007952 0.063747 10.528956 8.067422 1.361546 1.062692 9.807651 3.825919 13.711794 0.031230 61 C 2.530913 2.569445 4.164550 -0.131952 24.992912 0.40499646E+03 0.93704128E+04 7.532415 6.745126 -0.105450 1.970773 0.997820 28.380457 81.399241 0.628403 0.421270 -1.059287 0.032480 -0.027114 0.061892 0.074971 0.035839 0.002975 -0.004407 -0.063607 -0.008105 -0.047027 -0.002391 0.049418 8.113493 7.126343 1.683559 1.286114 8.228373 2.091279 8.985764 0.010006 62 C 3.494322 3.149642 5.249154 -0.228828 27.721382 0.45799000E+03 0.10942104E+05 8.032750 7.134177 -0.117548 1.936463 0.999341 30.389345 88.962218 0.615174 0.416738 -1.060722 -0.077651 -0.037687 0.016749 0.087923 0.007830 0.000561 -0.002203 0.007599 0.126315 -0.029821 -0.012358 0.042179 8.674742 7.954994 1.273062 1.027514 8.334084 2.175549 9.735149 0.006227 63 C 2.893948 2.981198 6.667005 -0.120425 30.214003 0.48493972E+03 0.11724182E+05 8.646600 7.448726 -0.338013 1.907282 0.996485 28.718527 83.900693 0.590478 0.429050 -1.055598 0.002050 -0.059418 -0.056884 0.082283 0.009125 -0.027870 -0.021126 -0.057282 0.030394 -0.047260 0.000643 0.046618 9.735666 8.121790 1.992494 1.488692 10.344155 3.225097 10.741053 0.005468 64 C 2.656547 1.462525 6.931947 -0.225315 26.264768 0.43830330E+03 0.10339430E+05 7.715160 6.971361 -0.074722 1.956514 0.999098 29.864677 86.381757 0.624443 0.415807 -1.063156 -0.034232 0.047732 -0.064799 0.087459 0.026597 0.017738 -0.003266 -0.028538 -0.047563 -0.036473 -0.002431 0.038904 8.198859 7.299164 1.489099 1.243021 9.047520 1.360287 8.249892 0.003994 65 C 1.667044 0.911739 5.847342 -0.122248 24.696085 0.39934434E+03 0.91740345E+04 7.367167 6.627412 0.089274 2.032486 0.999115 27.867026 78.708207 0.646430 0.412450 -1.068758 0.069486 0.035824 -0.001309 0.078188 0.020502 -0.004092 -0.004920 -0.035342 0.134274 -0.049475 0.003758 0.045717 7.831001 7.042960 1.200385 0.914708 7.592655 1.381719 8.857387 0.014844 66 C 3.848220 3.531984 7.759889 0.589744 21.524835 0.26013228E+03 0.54331571E+04 7.176405 5.740631 -0.098752 2.026001 0.999210 22.387189 62.687838 0.617294 0.475069 -1.019412 0.018152 0.016057 0.027204 0.036433 -0.074370 -0.015525 0.004881 -0.073022 -0.176662 -0.067628 -0.045554 0.113183 8.144796 7.812935 3.083282 1.497461 6.942095 2.026973 9.679357 -0.004928 67 C 0.360412 6.180304 13.810077 -0.439423 34.927691 0.58337142E+03 0.14770748E+05 9.333653 8.005175 -0.383065 1.843440 0.996139 33.379801 99.795848 0.587247 0.411934 -1.066400 0.022842 -0.019983 0.079204 0.084820 -0.023632 0.050887 -0.011292 -0.012474 -0.122772 -0.071289 0.008098 0.063191 10.528447 8.066804 -1.361489 1.063980 9.806259 -3.826877 13.712278 0.031992 68 C 1.520352 4.114855 14.513828 -0.132108 24.984893 0.40481199E+03 0.93647772E+04 7.530039 6.742926 -0.104025 1.971344 0.997824 28.372105 81.360808 0.628619 0.421187 -1.059373 0.032335 0.027087 0.061858 0.074871 -0.035850 0.002563 0.004266 -0.064081 -0.008341 -0.047068 -0.002559 0.049627 8.111114 7.124535 -1.683570 1.286670 8.225789 -2.090946 8.983018 0.008981 69 C 2.483760 3.534658 15.598433 -0.229121 27.749240 0.45857838E+03 0.10960728E+05 8.040273 7.140350 -0.125310 1.933621 0.999331 30.419511 89.096963 0.614644 0.416924 -1.060502 -0.078180 0.037931 0.016710 0.088488 -0.007323 -0.000937 0.003235 0.008277 0.126143 -0.029511 -0.012721 0.042232 8.683256 7.962283 -1.275737 1.029225 8.342713 -2.178255 9.744771 0.003735 70 C 1.883387 3.703102 17.016284 -0.125409 30.330477 0.48734932E+03 0.11795760E+05 8.662428 7.461886 -0.334287 1.907498 0.996493 28.789092 84.124389 0.590653 0.428438 -1.056090 0.000186 0.060446 -0.059571 0.084868 -0.007998 -0.028793 0.021893 -0.057952 0.025647 -0.048051 0.000895 0.047156 9.754365 8.135288 -2.000855 1.491808 10.366063 -3.232523 10.761743 0.001982 71 C 1.645985 5.221775 17.281225 -0.225504 26.288388 0.43880011E+03 0.10354938E+05 7.721340 6.976520 -0.081546 1.953920 0.999101 29.892901 86.502585 0.623998 0.415951 -1.062976 -0.034328 -0.047829 -0.065452 0.088034 -0.026132 0.017468 0.004733 -0.028819 -0.049908 -0.036831 -0.001788 0.038620 8.205524 7.303929 -1.491670 1.243030 9.054448 -1.360531 8.258194 0.002696 72 C 0.656482 5.772561 16.196621 -0.121895 24.686352 0.39911295E+03 0.91673034E+04 7.364828 6.625078 0.089405 2.032600 0.999115 27.860249 78.680557 0.646611 0.412399 -1.068802 0.069468 -0.036043 -0.001496 0.078276 -0.020373 -0.003940 0.004864 -0.036095 0.134130 -0.049599 0.003964 0.045635 7.828729 7.040640 -1.200089 0.914753 7.590611 -1.381539 8.854935 0.014342 73 C 2.837659 3.152316 18.109168 0.609212 21.368011 0.25785057E+03 0.53759059E+04 7.157274 5.726550 -0.094198 2.027876 0.999281 22.280105 62.417812 0.615989 0.476924 -1.017992 0.023281 -0.019950 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7.134147 -0.117524 1.936471 0.999341 30.389210 88.961568 0.615177 0.416737 -1.060723 0.077651 0.037688 -0.016749 0.087924 0.007830 0.000562 -0.002202 0.007598 0.126313 -0.029820 -0.012358 0.042178 8.674694 7.954942 1.273040 1.027500 8.334031 2.175523 9.735110 0.006198 77 C 0.636929 10.387402 14.031552 -0.120425 30.213978 0.48493953E+03 0.11724173E+05 8.646586 7.448719 -0.338006 1.907284 0.996485 28.718497 83.900503 0.590479 0.429049 -1.055599 -0.002051 0.059417 0.056884 0.082282 0.009124 -0.027869 -0.021127 -0.057281 0.030395 -0.047260 0.000643 0.046617 9.735641 8.121777 1.992482 1.488685 10.344107 3.225070 10.741038 0.005457 78 C 0.874330 11.906075 13.766610 -0.225315 26.264633 0.43830077E+03 0.10339346E+05 7.715114 6.971329 -0.074693 1.956524 0.999098 29.864526 86.380969 0.624446 0.415805 -1.063158 0.034232 -0.047730 0.064800 0.087459 0.026597 0.017738 -0.003263 -0.028541 -0.047562 -0.036472 -0.002433 0.038905 8.198801 7.299107 1.489087 1.242996 9.047463 1.360264 8.249833 0.003963 79 C 1.863833 12.456861 14.851215 -0.122248 24.695758 0.39933787E+03 0.91738362E+04 7.367076 6.627342 0.089320 2.032506 0.999115 27.866676 78.706658 0.646437 0.412448 -1.068761 -0.069488 -0.035821 0.001308 0.078189 0.020498 -0.004095 -0.004916 -0.035331 0.134269 -0.049468 0.003753 0.045715 7.830895 7.042875 1.200358 0.914690 7.592565 1.381696 8.857247 0.014817 80 C -0.317343 9.836616 12.938668 0.589743 21.524807 0.26013200E+03 0.54331504E+04 7.176403 5.740632 -0.098759 2.025999 0.999210 22.387180 62.687837 0.617293 0.475069 -1.019412 -0.018153 -0.016056 -0.027203 0.036432 -0.074370 -0.015525 0.004880 -0.073024 -0.176665 -0.067629 -0.045554 0.113184 8.144789 7.812933 3.083275 1.497456 6.942081 2.026961 9.679354 -0.004943 81 N 2.255958 7.783199 5.865971 0.072913 24.542323 0.36523112E+03 0.80022703E+04 7.000175 6.098022 0.240931 2.162462 0.998688 22.955636 58.347264 0.732182 0.381805 -1.117209 0.155269 0.067417 0.012462 0.169732 -0.118948 0.011293 -0.013765 -0.150785 0.261815 -0.184504 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-0.067007 0.012498 0.169083 0.118356 0.011457 0.013600 -0.149836 0.260388 -0.183517 0.073641 0.109877 7.721101 5.539714 2.143885 1.052838 7.935010 2.296707 9.688580 0.323193 85 O 2.104335 8.328638 9.198439 -0.765968 33.842831 0.65073826E+03 0.16310989E+05 8.093493 7.751384 0.535210 2.178852 0.999114 30.140126 79.342582 0.705746 0.346245 -1.156192 -0.087189 0.044823 0.025401 0.101273 -0.013444 0.006859 0.028995 -0.002980 -0.009129 -0.034927 0.004704 0.030222 8.310840 6.897204 -0.777504 0.260182 8.291603 1.179402 9.743715 0.140553 86 O 3.647769 6.435644 9.403354 -0.803618 52.366914 0.93978433E+03 0.25917988E+05 11.182573 9.542003 -0.208712 1.935067 0.994323 32.022528 89.489502 0.611295 0.363314 -1.138182 0.012082 -0.027096 0.024712 0.038612 0.014261 0.020431 0.001259 0.014410 0.022299 -0.023861 -0.005061 0.028922 12.742157 17.082473 -3.167128 5.256543 8.708869 -0.367447 12.435129 0.111387 87 O 1.260711 6.018544 8.467780 -0.735772 42.885160 0.74982532E+03 0.19514294E+05 9.722284 8.498158 0.100856 2.060081 0.995176 29.921182 80.823619 0.651617 0.361178 -1.141604 -0.038202 -0.026755 -0.026397 0.053591 -0.007222 0.007777 0.014302 0.009177 -0.088868 -0.035909 0.012541 0.023368 10.769922 15.505951 4.887340 -0.692303 9.189991 0.048448 7.613823 0.101292 88 O -0.273672 10.951557 2.916427 -0.577388 32.784793 0.52842182E+03 0.12605507E+05 8.026319 7.052809 0.725658 2.283046 0.997851 27.471056 71.141288 0.727364 0.353000 -1.147678 0.029529 0.006195 0.000997 0.030188 -0.018111 -0.017303 0.009954 -0.012173 -0.277986 -0.095273 0.027751 0.067523 8.743313 10.840666 -3.533792 0.295356 8.682729 -1.115441 6.706543 -0.054624 89 O 0.961962 10.010408 1.395083 -0.586055 26.854382 0.43212013E+03 0.98151421E+04 6.898997 6.276114 0.807766 2.298088 0.999089 27.295346 69.264280 0.788870 0.341829 -1.155461 0.024594 0.022179 0.047551 0.057947 0.058925 -0.030018 -0.008562 -0.040330 0.151210 -0.090261 0.019671 0.070590 7.196111 5.449789 -0.651128 -0.472591 5.673013 -0.595507 10.465529 -0.062489 90 O 2.437104 1.644338 1.150840 -0.767405 33.886860 0.65182181E+03 0.16345098E+05 8.100563 7.757823 0.536083 2.178807 0.999120 30.162595 79.421030 0.705449 0.346244 -1.156182 0.087126 0.044610 -0.025231 0.101082 0.014170 0.007616 -0.028867 -0.002927 -0.008615 -0.035546 0.005414 0.030132 8.318287 6.902950 0.778260 0.260857 8.299152 -1.180882 9.752758 0.137364 91 O 0.893670 13.119944 0.945924 -0.804080 52.346134 0.93935283E+03 0.25902299E+05 11.178264 9.538884 -0.206109 1.935962 0.994320 32.017686 89.460237 0.611503 0.363243 -1.138273 -0.012143 -0.026522 -0.024993 0.038412 -0.013892 0.020296 -0.001365 0.013777 0.021280 -0.023330 -0.005180 0.028510 12.736632 17.075032 3.166088 5.252828 8.705778 0.366729 12.429085 0.110492 92 O 3.280728 12.702844 1.881499 -0.737018 42.906002 0.75019468E+03 0.19525741E+05 9.723962 8.499091 0.103728 2.060879 0.995173 29.930356 80.844502 0.651734 0.361079 -1.141715 0.039088 -0.026432 0.026222 0.053982 0.006551 0.008392 -0.013743 0.009393 -0.090199 -0.036080 0.012948 0.023132 10.772280 15.509763 -4.889797 -0.691240 9.192489 -0.049405 7.614589 0.098171 93 O -0.736889 4.267257 7.432852 -0.568086 32.571391 0.52401415E+03 0.12474948E+05 7.996066 7.027539 0.722129 2.283747 0.997843 27.358936 70.792507 0.727974 0.353423 -1.147267 -0.026112 0.008939 -0.010557 0.029549 0.020713 -0.014429 -0.009368 -0.010576 -0.213170 -0.073446 0.014498 0.058948 8.708515 10.798246 3.517440 0.290098 8.648341 1.105729 6.678958 0.083556 94 O 3.579477 3.326108 8.954196 -0.585025 26.863585 0.43227302E+03 0.98202758E+04 6.903594 6.280224 0.798903 2.295498 0.999072 27.291039 69.277478 0.787983 0.342155 -1.155092 -0.035025 0.014890 -0.039489 0.054844 -0.042964 -0.027712 0.010649 -0.028775 0.121605 -0.068170 0.007985 0.060185 7.200919 5.453062 0.651414 -0.472069 5.676987 0.596607 10.472709 0.075193 95 O 1.426542 5.039962 11.500118 -0.765957 33.842357 0.65072633E+03 0.16310614E+05 8.093418 7.751313 0.535210 2.178855 0.999114 30.139899 79.341768 0.705750 0.346245 -1.156192 0.087190 -0.044827 -0.025398 0.101275 -0.013446 0.006862 0.028996 -0.002971 -0.009149 -0.034932 0.004713 0.030219 8.310763 6.897139 -0.777499 0.260178 8.291532 1.179384 9.743620 0.140558 96 O -0.116892 6.932956 11.295203 -0.803613 52.366684 0.93977969E+03 0.25917831E+05 11.182548 9.541987 -0.208717 1.935067 0.994323 32.022446 89.489251 0.611295 0.363315 -1.138181 -0.012082 0.027095 -0.024711 0.038610 0.014262 0.020430 0.001260 0.014406 0.022297 -0.023861 -0.005060 0.028921 12.742124 17.082422 -3.167111 5.256526 8.708845 -0.367443 12.435106 0.111389 97 O 2.270166 7.350056 12.230777 -0.735768 42.884920 0.74982068E+03 0.19514145E+05 9.722253 8.498137 0.100853 2.060081 0.995176 29.921110 80.823393 0.651617 0.361178 -1.141603 0.038202 0.026755 0.026399 0.053592 -0.007224 0.007779 0.014301 0.009176 -0.088868 -0.035909 0.012539 0.023369 10.769880 15.505893 4.887308 -0.692301 9.189947 0.048449 7.613801 0.101280 98 O -1.747451 2.417043 17.782130 -0.577436 32.786580 0.52845661E+03 0.12606577E+05 8.026700 7.053123 0.725638 2.283017 0.997852 27.471717 71.144284 0.727333 0.353008 -1.147669 -0.029487 -0.006220 -0.001132 0.030157 -0.018150 -0.017239 0.009933 -0.012132 -0.276841 -0.094883 0.027524 0.067359 8.743733 10.841220 -3.533994 0.295312 8.683096 -1.115465 6.706883 -0.054695 99 O 2.568915 3.358192 19.303474 -0.586308 26.861451 0.43226531E+03 0.98193128E+04 6.900349 6.277298 0.807486 2.297937 0.999089 27.298746 69.277108 0.788768 0.341843 -1.155443 -0.024754 -0.022078 -0.047439 0.057885 0.058713 -0.029986 -0.008603 -0.040176 0.150719 -0.089950 0.019505 0.070444 7.197549 5.450864 -0.651350 -0.472645 5.674147 -0.595751 10.467636 -0.061918 100 O 1.093773 11.724262 19.547717 -0.767434 33.887917 0.65184920E+03 0.16345961E+05 8.100721 7.757977 0.536052 2.178785 0.999120 30.163255 79.423275 0.705443 0.346243 -1.156183 -0.087118 -0.044604 0.025220 0.101070 0.014167 0.007620 -0.028863 -0.002923 -0.008625 -0.035545 0.005419 0.030126 8.318444 6.903072 0.778282 0.260865 8.299321 -1.180870 9.752938 0.137357 101 O 2.637207 0.248656 19.752633 -0.804022 52.343512 0.93930049E+03 0.25900501E+05 11.177936 9.538657 -0.206183 1.935953 0.994319 32.016752 89.457087 0.611507 0.363246 -1.138271 0.012138 0.026556 0.024977 0.038424 -0.013901 0.020306 -0.001381 0.013738 0.021268 -0.023333 -0.005187 0.028520 12.736207 17.074364 3.166011 5.252579 8.705590 0.366725 12.428667 0.110538 102 O 0.250149 0.665756 18.817058 -0.736932 42.902881 0.75013038E+03 0.19523644E+05 9.723519 8.498751 0.103696 2.060889 0.995172 29.929083 80.840128 0.651744 0.361081 -1.141714 -0.039070 0.026461 -0.026233 0.053990 0.006573 0.008385 -0.013748 0.009383 -0.090213 -0.036086 0.012939 0.023147 10.771747 15.508906 -4.889509 -0.691186 9.192108 -0.049406 7.614226 0.098212 103 O -1.284234 9.101343 13.265705 -0.568083 32.571135 0.52400917E+03 0.12474799E+05 7.996024 7.027506 0.722136 2.283751 0.997843 27.358827 70.792133 0.727975 0.353423 -1.147267 0.026113 -0.008939 0.010558 0.029552 0.020715 -0.014430 -0.009369 -0.010576 -0.213164 -0.073445 0.014496 0.058949 8.708463 10.798184 3.517412 0.290085 8.648280 1.105708 6.678925 0.083519 104 O -0.048600 10.042492 11.744361 -0.585030 26.863818 0.43227792E+03 0.98204172E+04 6.903641 6.280266 0.798894 2.295494 0.999072 27.291136 69.277879 0.787979 0.342156 -1.155091 0.035026 -0.014887 0.039489 0.054844 -0.042962 -0.027712 0.010650 -0.028773 0.121599 -0.068167 0.007983 0.060184 7.200968 5.453100 0.651421 -0.472071 5.677024 0.596612 10.472780 0.075179 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 3.200827 The total net atomic charge of the unit cell is -0.000001 Accuracy of reproducing the electrostatic potential in the unit cell: The inner radius (bohr) = 5.0000 The outer radius (bohr) = 12.0000 Valid grid points have density less than (e/(bohr^3)) = 0.0001 The number of valid grid points were= 35090 The rms potential error without charges in kcal/mol is= 3.93757 The rms potential error with partial charges in kcal/mol is= 0.54689 The RRMSE value at monopole order= 0.13889 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.55152 The RRMSE value at monopole order with cloud penetration is= 0.14007 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.26085 The RRMSE value at dipole order= 0.06625 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.24233 The RRMSE value at dipole order with cloud penetration= 0.06154 ****************************************************** 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.