170 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 13.552000 0.000000 0.000000 }, { 6.775996 14.861006 0.000000 }, { 6.776023 4.269806 15.387307 }] Mn 12.833078 9.536542 9.263774 1.027992 Mn 12.833087 4.298670 13.817186 1.027402 Mn 14.270941 9.594270 6.123533 1.027960 Mn 14.270932 14.832142 1.570121 1.027600 Mn 12.953831 6.917606 11.540480 1.108833 Mn 14.150188 12.213206 3.846827 1.108857 H 9.827925 11.876502 11.534325 0.113337 H 21.462319 12.527577 12.600666 0.107731 H 20.948701 8.866489 13.990140 0.115995 H 9.360385 8.227779 12.957651 0.115802 H 19.716825 10.635866 14.994931 0.105795 H 14.404420 8.012995 0.647806 0.118161 H 14.659198 10.160911 1.383319 0.112484 H 18.819680 15.676517 14.040918 0.117386 H 18.491721 13.478789 13.356182 0.115388 H 17.533598 10.031145 14.936459 0.108942 H 15.705432 9.249603 13.796259 0.099377 H 17.186660 10.728148 10.421823 0.112809 H 19.060903 11.415434 11.565100 0.109217 H 16.603924 16.819716 11.546635 0.113151 H 14.686314 16.168641 10.480295 0.108796 H 7.396695 4.968723 9.090821 0.115004 H 9.360381 5.607433 10.123309 0.115131 H 6.164817 3.199346 8.086030 0.105713 H 14.404427 16.413417 7.045848 0.118691 H 14.659204 14.265501 6.310335 0.113096 H 12.043673 13.019701 9.040043 0.117286 H 11.715715 15.217429 9.724778 0.115019 H 17.533589 3.804067 8.144502 0.108847 H 15.705426 4.585609 9.284701 0.100682 H 23.962661 17.968070 12.659137 0.112791 H 12.284901 17.280784 11.515861 0.109584 H 17.276094 7.254310 3.852982 0.113340 H 5.641700 6.603235 2.786641 0.107738 H 6.155318 10.264323 1.397167 0.116006 H 17.743634 10.903033 2.429656 0.115804 H 7.387194 8.494946 0.392376 0.105796 H 12.699599 11.117817 14.739501 0.118168 H 12.444821 8.969901 14.003988 0.112488 H 8.284339 3.454295 1.346389 0.117382 H 8.612298 5.652023 2.031125 0.115394 H 9.570421 9.099667 0.450848 0.108940 H 11.398587 9.881209 1.591048 0.099377 H 9.917359 8.402664 4.965484 0.112806 H 8.043116 7.715378 3.822207 0.109213 H 10.500095 2.311096 3.840672 0.113160 H 12.417705 2.962171 4.907012 0.108810 H 19.707324 14.162089 6.296486 0.115039 H 17.743638 13.523379 5.263998 0.115138 H 20.939202 15.931466 7.301277 0.105717 H 12.699592 2.717395 8.341459 0.118698 H 12.444815 4.865311 9.076972 0.113104 H 15.060346 6.111111 6.347264 0.117286 H 15.388304 3.913383 5.662529 0.115020 H 9.570430 15.326745 7.242805 0.108853 H 11.398593 14.545203 6.102606 0.100683 H 3.141358 1.162742 2.728170 0.112792 H 14.819118 1.850028 3.871446 0.109598 C 11.017791 9.536041 11.437385 0.620280 C 9.796757 9.985871 12.143201 -0.038336 C 9.350896 11.259197 12.042106 -0.099875 C 21.750977 11.647215 12.685296 -0.160089 C 21.017815 10.781626 13.440659 0.125351 C 21.444703 9.492928 13.513133 -0.164067 C 9.067661 9.107639 12.877637 -0.093213 C 19.743386 11.173945 14.174326 -0.153094 C 19.818193 12.647863 14.615634 0.125749 C 13.913836 8.693218 0.244658 -0.153863 C 14.079171 9.980068 0.679657 -0.078269 C 13.392084 11.002088 0.080476 -0.042649 C 19.289935 14.988642 14.451297 -0.089835 C 19.101562 13.667337 14.031378 -0.162792 C 13.589943 12.400501 0.542095 0.639741 C 18.507984 10.798222 13.368185 0.121726 C 17.483454 10.156847 14.016298 -0.168669 C 16.378966 9.693566 13.330024 -0.097284 C 16.256995 9.872764 11.968555 -0.029291 C 17.257132 10.552562 11.331982 -0.101236 C 18.379238 10.984863 12.028720 -0.162547 C 15.058998 9.314348 11.267202 0.626636 C 11.017793 4.299171 11.643575 0.620213 C 9.796757 3.849341 10.937759 -0.038247 C 16.126893 17.437021 11.038854 -0.099640 C 14.974972 17.049003 10.395665 -0.161819 C 7.465811 3.053586 9.640302 0.127134 C 7.892699 4.342284 9.567827 -0.163109 C 9.067658 4.727573 10.203323 -0.092925 C 6.191380 2.661267 8.906635 -0.153742 C 13.042183 16.048355 8.465327 0.127279 C 13.913846 15.733194 7.448995 -0.156170 C 14.079180 14.446344 7.013996 -0.077370 C 13.392095 13.424324 7.613178 -0.044057 C 12.513927 13.707576 8.629663 -0.090040 C 12.325554 15.028881 9.049583 -0.161920 C 13.589954 12.025911 7.151559 0.640041 C 4.955981 3.036990 9.712776 0.119164 C 17.483448 3.678365 9.064663 -0.166901 C 16.378961 4.141646 9.750936 -0.099784 C 16.256996 3.962448 11.112405 -0.028153 C 17.257134 3.282650 11.748978 -0.100610 C 11.603235 17.711355 11.052241 -0.162777 C 15.059000 4.520864 11.813759 0.626312 C 16.086228 9.594771 3.949922 0.620285 C 17.307262 9.144941 3.244106 -0.038334 C 17.753123 7.871615 3.345201 -0.099875 C 5.353042 7.483597 2.702011 -0.160086 C 6.086204 8.349186 1.946648 0.125354 C 5.659316 9.637884 1.874174 -0.164062 C 18.036358 10.023173 2.509670 -0.093212 C 7.360633 7.956867 1.212981 -0.153094 C 7.285826 6.482949 0.771673 0.125749 C 13.190183 10.437594 15.142649 -0.153861 C 13.024848 9.150744 14.707650 -0.078262 C 13.711935 8.128724 15.306831 -0.042651 C 7.814084 4.142170 0.936010 -0.089840 C 8.002457 5.463475 1.355929 -0.162794 C 13.514076 6.730311 14.845212 0.639751 C 8.596035 8.332590 2.019122 0.121724 C 9.620565 8.973965 1.371009 -0.168664 C 10.725053 9.437246 2.057283 -0.097285 C 10.847024 9.258048 3.418752 -0.029294 C 9.846887 8.578250 4.055325 -0.101227 C 8.724781 8.145949 3.358587 -0.162547 C 12.045021 9.816464 4.120105 0.626638 C 16.086226 14.831641 3.743732 0.620217 C 17.307262 15.281471 4.449548 -0.038241 C 10.977126 1.693791 4.348453 -0.099626 C 12.129047 2.081809 4.991642 -0.161817 C 19.638208 16.077226 5.747005 0.127141 C 19.211320 14.788528 5.819480 -0.163110 C 18.036361 14.403239 5.183984 -0.092915 C 20.912639 16.469545 6.480672 -0.153742 C 14.061836 3.082457 6.921980 0.127276 C 13.190173 3.397618 7.938312 -0.156167 C 13.024839 4.684468 8.373311 -0.077362 C 13.711924 5.706488 7.774129 -0.044052 C 14.590092 5.423236 6.757644 -0.090038 C 14.778465 4.101931 6.337724 -0.161923 C 13.514065 7.104901 8.235748 0.640038 C 22.148038 16.093822 5.674531 0.119164 C 9.620571 15.452447 6.322644 -0.166893 C 10.725058 14.989166 5.636371 -0.099780 C 10.847023 15.168364 4.274902 -0.028155 C 3.070889 0.987156 3.638329 -0.100600 C 15.500784 1.419457 4.335066 -0.162779 C 12.045019 14.609948 3.573548 0.626312 O 11.410393 8.367313 11.619263 -0.593070 O 11.588736 10.339527 10.692794 -0.572428 O 20.004668 17.615669 15.209276 -0.580718 O 14.151269 12.614754 1.653212 -0.582460 O 14.751365 9.811539 10.145005 -0.591694 O 14.428424 8.409442 11.830531 -0.578990 O 11.410394 5.467899 11.461697 -0.592394 O 11.588740 3.495685 12.388167 -0.572163 O 13.228659 11.080549 7.871685 -0.580798 O 14.151276 11.811658 6.040441 -0.582684 O 14.751371 4.023673 12.935955 -0.592137 O 14.428424 5.425770 11.250430 -0.578388 O 15.693626 10.763499 3.768044 -0.593072 O 15.515283 8.791285 4.694513 -0.572420 O 7.099351 1.515143 0.178031 -0.580749 O 12.952750 6.516058 13.734095 -0.582421 O 12.352654 9.319273 5.242302 -0.591692 O 12.675595 10.721370 3.556776 -0.578991 O 15.693625 13.662913 3.925610 -0.592388 O 15.515279 15.635127 2.999140 -0.572173 O 13.875360 8.050263 7.515622 -0.580801 O 12.952743 7.319154 9.346866 -0.582676 O 12.352648 15.107139 2.451352 -0.592135 O 12.675595 13.705042 4.136877 -0.578383 The following XYZ coordinates are in angstroms. Other properties are in atomic units. The sperically averaged electron density of each atom fit to a function of the form exp(a - br) eigen_1, eigen_2 and eigen_3 are the three eigenvalues of traceless quadrupole moment tensor atom number atomic symbol X Y Z net charge C6 coefficient C8 coefficient C10 coefficient fluctuating dipole atomic polarizability isotropic forcefield polarizability a b squared Pearson coefficient wp_QDO m_QDO q_QDO dipole_x dipole_y dipole_z dipole Qxy Qxz Qyz Q(x^2-y^2) Q(3z^2 - R^2) eigen_1 eigen_2 eigen_3 static polarizability alpha(xx) alpha(xy) alpha(xz) alpha(yy) alpha(yz) alpha(zz) atomic spin moment 1 Mn 12.833078 9.536542 9.263774 1.027992 160.346391 0.36215265E+04 0.13544135E+06 23.274265 19.085337 0.094568 1.824975 0.999991 53.658312 156.956880 0.434217 0.377172 -1.165002 -0.007053 0.047900 -0.021290 0.052891 0.036736 0.047240 0.015198 -0.016189 -0.077275 -0.061422 -0.008605 0.070027 28.763116 20.425263 -1.816774 -4.354402 30.453868 -6.447554 35.410218 4.728796 2 Mn 12.833087 4.298670 13.817186 1.027402 160.515657 0.36266860E+04 0.13568307E+06 23.289321 19.098324 0.094054 1.824599 0.999991 53.692221 157.086071 0.434089 0.377148 -1.165017 -0.007015 -0.047747 0.021691 0.052910 -0.037233 -0.047610 0.015061 -0.016651 -0.076424 -0.061872 -0.008621 0.070493 28.781029 20.437407 1.816445 4.353884 30.471368 -6.454210 35.434311 4.726799 3 Mn 14.270941 9.594270 6.123533 1.027960 160.349760 0.36216204E+04 0.13544582E+06 23.274630 19.085624 0.094544 1.824964 0.999991 53.658817 156.959218 0.434213 0.377173 -1.165000 0.007046 -0.047903 0.021291 0.052892 0.036730 0.047236 0.015202 -0.016195 -0.077283 -0.061418 -0.008605 0.070023 28.763583 20.425531 -1.816805 -4.354451 30.454368 -6.447716 35.410851 4.728871 4 Mn 14.270932 14.832142 1.570121 1.027600 160.495499 0.36261208E+04 0.13565586E+06 23.286853 19.096377 0.094327 1.824699 0.999991 53.689799 157.072559 0.434129 0.377130 -1.165037 0.007051 0.047744 -0.021736 0.052931 -0.037255 -0.047653 0.015070 -0.016535 -0.076437 -0.061895 -0.008648 0.070543 28.777873 20.435252 1.816199 4.353335 30.468176 -6.453434 35.430190 4.726419 5 Mn 12.953831 6.917606 11.540480 1.108833 145.376382 0.24791552E+04 0.85371632E+05 23.567542 17.270225 -0.000293 1.806709 0.999950 52.282967 152.715102 0.394251 0.451153 -1.100483 -0.021347 0.000380 -0.000101 0.021351 -0.000254 0.000130 0.057876 0.165277 0.147238 -0.126280 0.058099 0.068181 31.025930 25.657613 0.002606 0.000218 38.242091 -1.734845 29.178086 4.684506 6 Mn 14.150188 12.213206 3.846827 1.108857 145.375724 0.24791462E+04 0.85371199E+05 23.567412 17.270154 -0.000270 1.806716 0.999950 52.282892 152.714503 0.394253 0.451151 -1.100485 0.021346 -0.000390 0.000103 0.021350 -0.000252 0.000131 0.057889 0.165295 0.147250 -0.126297 0.058106 0.068191 31.025704 25.657385 0.002531 0.000242 38.241675 -1.734760 29.178052 4.684543 7 H 9.827925 11.876502 11.534325 0.113337 1.084731 0.76839877E+01 0.73374424E+02 1.627595 1.531851 -0.967662 2.417226 0.998552 3.238711 8.441842 0.560106 1.145190 -0.741852 0.018100 0.026521 -0.019608 0.037622 0.001153 -0.007300 -0.010465 -0.018408 -0.028602 -0.016918 -0.001659 0.018576 1.661123 1.684734 0.220030 -0.357985 1.691960 -0.310829 1.606676 -0.000151 8 H 21.462319 12.527577 12.600666 0.107731 1.183952 0.87714799E+01 0.87018591E+02 1.763591 1.666965 -0.982191 2.401946 0.998627 3.418090 9.233293 0.519703 1.187986 -0.731349 -0.006447 0.033488 -0.006483 0.034713 0.002129 -0.008303 -0.009795 -0.013384 -0.031534 -0.017420 0.000375 0.017045 1.809706 1.714553 -0.383722 -0.133651 2.255279 0.025983 1.459285 0.000024 9 H 20.948701 8.866489 13.990140 0.115995 1.112193 0.81945698E+01 0.79208975E+02 1.639376 1.573441 -0.827626 2.485926 0.999461 3.178504 8.229951 0.559309 1.132938 -0.746758 -0.018877 -0.025797 0.014754 0.035207 -0.001819 -0.011866 -0.006459 -0.009993 -0.030620 -0.019384 0.007022 0.012362 1.643429 1.706720 0.200565 -0.281706 1.719732 -0.232445 1.503835 -0.000001 10 H 9.360385 8.227779 12.957651 0.115802 1.115961 0.79471978E+01 0.76847541E+02 1.692679 1.584425 -0.870167 2.465214 0.999258 3.269596 8.693031 0.534724 1.184570 -0.732564 0.011461 -0.038565 0.004351 0.040466 -0.001967 -0.005336 -0.008879 -0.020767 -0.027459 -0.015428 -0.002451 0.017879 1.745391 1.669192 -0.383352 -0.070076 2.198000 0.002633 1.368981 -0.000238 11 H 19.716825 10.635866 14.994931 0.105795 1.354498 0.11274046E+02 0.11937272E+03 1.968438 1.914853 -0.987332 2.398411 0.996291 3.651321 10.269400 0.474306 1.219614 -0.724832 -0.001294 -0.020738 0.030149 0.036616 0.000477 0.000300 -0.006687 -0.003173 0.021696 -0.005953 -0.004782 0.010735 2.010870 1.948136 0.057101 -0.054257 1.933657 -0.143050 2.150816 0.000100 12 H 14.404420 8.012995 0.647806 0.118161 1.081644 0.80867014E+01 0.78827776E+02 1.687218 1.624665 -0.810265 2.497808 0.999533 3.273591 8.844682 0.513346 1.224018 -0.723913 0.019266 -0.023930 0.016958 0.035091 -0.003572 0.011984 -0.000432 -0.013287 -0.004838 -0.016153 0.005438 0.010715 1.702349 1.655698 -0.312730 0.242822 1.873678 -0.119969 1.577671 -0.000034 13 H 14.659198 10.160911 1.383319 0.112484 1.036410 0.73047325E+01 0.70971113E+02 1.763170 1.631961 -1.225870 2.299987 0.994599 3.722927 10.794978 0.461086 1.367246 -0.688748 0.022214 0.005338 0.030746 0.038305 0.000062 0.010597 -0.003247 -0.006004 -0.006370 -0.012958 0.003429 0.009529 1.843537 1.850008 0.105659 0.548466 1.579379 0.231576 2.101226 -0.000368 14 H 18.819680 15.676517 14.040918 0.117386 1.069726 0.75215006E+01 0.72188976E+02 1.680753 1.567347 -0.971585 2.421525 0.998249 3.331689 9.007974 0.521054 1.224777 -0.721928 -0.019635 0.027328 -0.019457 0.038871 -0.003917 0.011383 -0.001035 -0.004375 -0.002535 -0.012992 0.001525 0.011467 1.735809 1.525816 -0.294312 0.231656 2.090972 -0.335983 1.590639 -0.000409 15 H 18.491721 13.478789 13.356182 0.115388 1.113650 0.81527820E+01 0.79498557E+02 1.695849 1.609913 -1.034130 2.381578 0.998563 3.361954 9.034654 0.526893 1.192148 -0.729943 -0.023928 -0.001980 -0.024533 0.034327 -0.007162 0.013323 -0.002111 -0.001681 -0.006803 -0.015059 -0.000700 0.015759 1.728595 1.724350 0.160317 0.416979 1.630685 0.226654 1.830749 -0.000016 16 H 17.533598 10.031145 14.936459 0.108942 1.141497 0.86840562E+01 0.86173645E+02 1.737868 1.673421 -0.997818 2.398533 0.998142 3.439947 9.377816 0.510429 1.209258 -0.726101 -0.000029 -0.004331 0.033760 0.034036 0.008901 0.004578 -0.003729 0.008578 0.034263 -0.016710 0.003783 0.012927 1.747762 1.626235 0.109019 -0.020366 1.393009 -0.063025 2.224043 0.000035 17 H 15.705432 9.249603 13.796259 0.099377 1.166590 0.84836942E+01 0.85237653E+02 1.863925 1.722843 -1.520425 2.142844 0.991923 3.985058 11.603310 0.464646 1.312011 -0.698576 -0.023838 -0.017735 0.016401 0.033938 0.005187 -0.000654 -0.004441 0.006244 0.010928 -0.008924 0.001809 0.007115 1.950532 2.301784 0.513472 -0.437982 1.676165 -0.204925 1.873649 -0.000144 18 H 17.186660 10.728148 10.421823 0.112809 1.177497 0.85734551E+01 0.83954864E+02 1.710885 1.613636 -0.976721 2.413693 0.998244 3.274509 8.581045 0.549199 1.138903 -0.744519 -0.002311 0.009629 -0.037686 0.038966 0.009380 -0.003119 -0.008491 0.006484 0.035072 -0.016780 -0.000074 0.016855 1.736385 1.508509 0.058570 0.175328 1.393670 -0.150209 2.306975 0.000195 19 H 19.060903 11.415434 11.565100 0.109217 1.187343 0.88075721E+01 0.87337690E+02 1.758496 1.664280 -0.967719 2.412317 0.998350 3.389531 9.110179 0.523760 1.179310 -0.733770 0.023437 0.015279 -0.019374 0.034031 0.011200 -0.000133 -0.005107 0.008287 0.040595 -0.019231 0.004260 0.014971 1.796740 2.158115 0.375789 -0.230496 1.575261 -0.152011 1.656845 0.000014 20 H 16.603924 16.819716 11.546635 0.113151 1.082884 0.76671914E+01 0.73162908E+02 1.624578 1.529269 -0.961371 2.420007 0.998587 3.236556 8.429106 0.561163 1.143833 -0.742185 0.018155 -0.026662 0.019750 0.037823 -0.001111 0.007238 -0.010564 -0.018493 -0.028639 -0.016938 -0.001725 0.018662 1.657950 1.681502 -0.219223 0.356781 1.688702 -0.309763 1.603645 -0.000148 21 H 14.686314 16.168641 10.480295 0.108796 1.182567 0.87603600E+01 0.86900489E+02 1.764092 1.667374 -0.989782 2.399559 0.998563 3.415716 9.233327 0.518836 1.190078 -0.730861 -0.006269 -0.033211 0.006382 0.034395 -0.002107 0.008397 -0.009776 -0.013450 -0.031142 -0.017406 0.000377 0.017029 1.810285 1.715119 0.383930 0.133728 2.256072 0.026019 1.459663 0.000024 22 H 7.396695 4.968723 9.090821 0.115004 1.116520 0.82328595E+01 0.79657657E+02 1.642023 1.575798 -0.824961 2.485837 0.999440 3.185745 8.247959 0.559690 1.131049 -0.747203 -0.018935 0.025856 -0.015133 0.035441 0.001782 0.012057 -0.006508 -0.010065 -0.031544 -0.019727 0.007168 0.012560 1.646104 1.709581 -0.201269 0.282568 1.722591 -0.233201 1.506141 -0.000004 23 H 9.360381 5.607433 10.123309 0.115131 1.119691 0.79811876E+01 0.77273336E+02 1.698060 1.589089 -0.877823 2.461820 0.999215 3.274762 8.717671 0.533192 1.186479 -0.732130 0.011474 0.038820 -0.004092 0.040687 0.001756 0.005303 -0.008994 -0.020425 -0.027827 -0.015426 -0.002408 0.017834 1.751111 1.674519 0.385445 0.070475 2.206125 0.002629 1.372690 -0.000236 24 H 6.164817 3.199346 8.086030 0.105713 1.355721 0.11284045E+02 0.11947314E+03 1.966866 1.913408 -0.985668 2.398696 0.996391 3.653601 10.266607 0.475465 1.216695 -0.725460 -0.001650 0.020873 -0.030028 0.036607 -0.000389 -0.000442 -0.006666 -0.003112 0.022166 -0.005981 -0.004840 0.010821 2.009214 1.946530 -0.056988 0.054130 1.932127 -0.142863 2.148983 0.000100 25 H 14.404427 16.413417 7.045848 0.118691 1.080106 0.80729404E+01 0.78660736E+02 1.685545 1.623214 -0.810809 2.497586 0.999534 3.272055 8.838904 0.513605 1.223914 -0.723923 0.019374 0.023666 -0.016827 0.034908 0.003607 -0.011973 -0.000461 -0.013466 -0.004934 -0.016199 0.005429 0.010770 1.700635 1.654071 0.311948 -0.242331 1.871558 -0.119549 1.576275 -0.000034 26 H 14.659204 14.265501 6.310335 0.113096 1.034501 0.72866310E+01 0.70734754E+02 1.759283 1.628606 -1.220787 2.302304 0.994578 3.716367 10.763104 0.462236 1.365012 -0.689191 0.022223 -0.005188 -0.030717 0.038266 0.000094 -0.010662 -0.003090 -0.006339 -0.006590 -0.013060 0.003534 0.009526 1.839310 1.845831 -0.105343 -0.546634 1.575968 0.230782 2.096133 -0.000369 27 H 12.043673 13.019701 9.040043 0.117286 1.068609 0.75108267E+01 0.72046878E+02 1.678143 1.565117 -0.964628 2.424332 0.998341 3.329225 8.993100 0.522085 1.223030 -0.722326 -0.019603 -0.027476 0.019772 0.039117 0.004052 -0.011435 -0.000869 -0.004268 -0.002139 -0.013054 0.001521 0.011533 1.732997 1.523571 0.293582 -0.231064 2.087206 -0.335146 1.588214 -0.000408 28 H 11.715715 15.217429 9.724778 0.115019 1.114581 0.81610730E+01 0.79600054E+02 1.696817 1.610744 -1.035332 2.380876 0.998488 3.363811 9.040975 0.526748 1.192166 -0.729936 -0.024027 0.002004 0.024723 0.034533 0.007155 -0.013424 -0.002226 -0.001785 -0.006853 -0.015148 -0.000730 0.015878 1.729620 1.725356 -0.160488 -0.417414 1.631591 0.226915 1.831914 -0.000018 29 H 17.533589 3.804067 8.144502 0.108847 1.143094 0.86993314E+01 0.86369132E+02 1.740002 1.675282 -0.998736 2.397992 0.998097 3.442495 9.389269 0.509932 1.209822 -0.725967 0.000267 0.004589 -0.033714 0.034026 -0.008961 -0.004358 -0.003807 0.008915 0.034894 -0.016901 0.003882 0.013020 1.749970 1.627985 -0.109211 0.020434 1.394395 -0.063224 2.227529 0.000034 30 H 15.705426 4.585609 9.284701 0.100682 1.165136 0.84719743E+01 0.85091774E+02 1.862338 1.721603 -1.534071 2.137372 0.991831 3.982186 11.593604 0.464826 1.311936 -0.698575 -0.023347 0.017391 -0.016316 0.033373 -0.005124 0.000628 -0.004555 0.006261 0.010791 -0.008928 0.001797 0.007131 1.948753 2.299333 -0.512587 0.437172 1.674803 -0.204538 1.872123 -0.000145 31 H 23.962661 17.968070 12.659137 0.112791 1.182183 0.86171145E+01 0.84514130E+02 1.717939 1.619748 -0.994925 2.406777 0.998097 3.279091 8.607910 0.546983 1.141733 -0.743841 -0.002414 -0.009161 0.037509 0.038687 -0.009487 0.003226 -0.008761 0.006282 0.036215 -0.017063 -0.000298 0.017360 1.743738 1.514210 -0.058962 -0.176659 1.398539 -0.151256 2.318463 0.000198 32 H 12.284901 17.280784 11.515861 0.109584 1.188538 0.88209166E+01 0.87524445E+02 1.761694 1.667162 -0.980842 2.406988 0.998215 3.390835 9.123775 0.522417 1.181608 -0.733234 0.023132 -0.014952 0.019450 0.033719 -0.011229 0.000124 -0.005147 0.008654 0.040826 -0.019373 0.004324 0.015049 1.800065 2.162543 -0.376851 0.231090 1.577897 -0.152403 1.659754 0.000015 33 H 17.276094 7.254310 3.852982 0.113340 1.084721 0.76838988E+01 0.73373371E+02 1.627586 1.531843 -0.967646 2.417235 0.998553 3.238694 8.441789 0.560107 1.145192 -0.741852 -0.018099 -0.026521 0.019608 0.037622 0.001154 -0.007300 -0.010465 -0.018408 -0.028601 -0.016917 -0.001659 0.018576 1.661113 1.684723 0.220027 -0.357981 1.691949 -0.310827 1.606667 -0.000153 34 H 5.641700 6.603235 2.786641 0.107738 1.183936 0.87713337E+01 0.87016767E+02 1.763573 1.666949 -0.982179 2.401953 0.998627 3.418064 9.233199 0.519707 1.187984 -0.731349 0.006447 -0.033488 0.006483 0.034713 0.002129 -0.008302 -0.009795 -0.013384 -0.031534 -0.017420 0.000375 0.017045 1.809687 1.714536 -0.383716 -0.133648 2.255253 0.025983 1.459272 0.000023 35 H 6.155318 10.264323 1.397167 0.116006 1.112166 0.81943031E+01 0.79205685E+02 1.639340 1.573409 -0.827608 2.485936 0.999461 3.178462 8.229782 0.559319 1.132928 -0.746760 0.018877 0.025797 -0.014755 0.035207 -0.001818 -0.011866 -0.006459 -0.009993 -0.030619 -0.019383 0.007021 0.012362 1.643393 1.706681 0.200559 -0.281696 1.719694 -0.232437 1.503805 -0.000004 36 H 17.743634 10.903033 2.429656 0.115804 1.115967 0.79472290E+01 0.76847722E+02 1.692663 1.584411 -0.870179 2.465204 0.999258 3.269600 8.692962 0.534736 1.184544 -0.732570 -0.011460 0.038564 -0.004352 0.040465 -0.001967 -0.005336 -0.008880 -0.020767 -0.027458 -0.015428 -0.002451 0.017879 1.745373 1.669175 -0.383345 -0.070075 2.197975 0.002632 1.368970 -0.000238 37 H 7.387194 8.494946 0.392376 0.105796 1.354482 0.11273879E+02 0.11937059E+03 1.968428 1.914844 -0.987316 2.398420 0.996291 3.651297 10.269334 0.474305 1.219621 -0.724831 0.001294 0.020737 -0.030150 0.036616 0.000477 0.000299 -0.006687 -0.003173 0.021696 -0.005953 -0.004783 0.010736 2.010860 1.948126 0.057101 -0.054257 1.933648 -0.143050 2.150805 0.000100 38 H 12.699599 11.117817 14.739501 0.118168 1.081628 0.80865472E+01 0.78825861E+02 1.687197 1.624647 -0.810249 2.497817 0.999533 3.273561 8.844565 0.513351 1.224013 -0.723914 -0.019266 0.023930 -0.016959 0.035092 -0.003572 0.011984 -0.000432 -0.013287 -0.004837 -0.016153 0.005438 0.010715 1.702329 1.655679 -0.312725 0.242818 1.873655 -0.119968 1.577653 -0.000034 39 H 12.444821 8.969901 14.003988 0.112488 1.036401 0.73046531E+01 0.70970173E+02 1.763162 1.631954 -1.225884 2.299983 0.994599 3.722909 10.794925 0.461086 1.367249 -0.688747 -0.022214 -0.005338 -0.030747 0.038306 0.000063 0.010597 -0.003248 -0.006002 -0.006369 -0.012957 0.003428 0.009529 1.843529 1.850000 0.105658 0.548462 1.579371 0.231574 2.101215 -0.000368 40 H 8.284339 3.454295 1.346389 0.117382 1.069775 0.75219154E+01 0.72193802E+02 1.680783 1.567374 -0.971633 2.421491 0.998248 3.331774 9.008195 0.521059 1.224752 -0.721933 0.019635 -0.027325 0.019456 0.038868 -0.003917 0.011383 -0.001035 -0.004373 -0.002531 -0.012992 0.001524 0.011468 1.735840 1.525841 -0.294318 0.231661 2.091013 -0.335990 1.590667 -0.000406 41 H 8.612298 5.652023 2.031125 0.115394 1.113653 0.81528030E+01 0.79498750E+02 1.695844 1.609908 -1.034126 2.381577 0.998563 3.361959 9.034643 0.526898 1.192138 -0.729945 0.023928 0.001980 0.024532 0.034326 -0.007162 0.013323 -0.002111 -0.001681 -0.006803 -0.015059 -0.000700 0.015759 1.728589 1.724343 0.160317 0.416976 1.630682 0.226654 1.830742 -0.000018 42 H 9.570421 9.099667 0.450848 0.108940 1.141489 0.86839872E+01 0.86172892E+02 1.737871 1.673424 -0.997810 2.398540 0.998142 3.439934 9.377813 0.510424 1.209272 -0.726099 0.000029 0.004331 -0.033761 0.034037 0.008901 0.004578 -0.003729 0.008578 0.034264 -0.016710 0.003782 0.012927 1.747766 1.626237 0.109019 -0.020366 1.393011 -0.063026 2.224050 0.000035 43 H 11.398587 9.881209 1.591048 0.099377 1.166596 0.84837502E+01 0.85238353E+02 1.863930 1.722848 -1.520433 2.142839 0.991923 3.985069 11.603350 0.464646 1.312010 -0.698576 0.023838 0.017734 -0.016401 0.033937 0.005187 -0.000653 -0.004441 0.006244 0.010928 -0.008923 0.001809 0.007114 1.950538 2.301791 0.513474 -0.437983 1.676170 -0.204926 1.873655 -0.000144 44 H 9.917359 8.402664 4.965484 0.112806 1.177502 0.85734966E+01 0.83955386E+02 1.710893 1.613642 -0.976725 2.413692 0.998244 3.274511 8.581061 0.549196 1.138906 -0.744518 0.002311 -0.009630 0.037687 0.038967 0.009380 -0.003119 -0.008491 0.006483 0.035073 -0.016781 -0.000074 0.016855 1.736393 1.508515 0.058570 0.175330 1.393675 -0.150211 2.306990 0.000195 45 H 8.043116 7.715378 3.822207 0.109213 1.187354 0.88076775E+01 0.87339073E+02 1.758515 1.664297 -0.967726 2.412314 0.998349 3.389547 9.110266 0.523754 1.179319 -0.733768 -0.023437 -0.015280 0.019374 0.034031 0.011201 -0.000133 -0.005108 0.008287 0.040595 -0.019231 0.004261 0.014971 1.796760 2.158140 0.375796 -0.230500 1.575276 -0.152013 1.656863 0.000012 46 H 10.500095 2.311096 3.840672 0.113160 1.082823 0.76666305E+01 0.73155952E+02 1.624494 1.529194 -0.961282 2.420053 0.998588 3.236436 8.428601 0.561189 1.143805 -0.742192 -0.018156 0.026663 -0.019750 0.037823 -0.001110 0.007239 -0.010563 -0.018491 -0.028639 -0.016938 -0.001723 0.018661 1.657862 1.681410 -0.219209 0.356752 1.688612 -0.309741 1.603563 -0.000150 47 H 12.417705 2.962171 4.907012 0.108810 1.182523 0.87599397E+01 0.86895147E+02 1.764035 1.667325 -0.989759 2.399575 0.998564 3.415632 9.232992 0.518849 1.190065 -0.730864 0.006269 0.033212 -0.006381 0.034396 -0.002107 0.008396 -0.009776 -0.013450 -0.031142 -0.017405 0.000376 0.017029 1.810224 1.715061 0.383908 0.133719 2.255990 0.026015 1.459621 0.000020 48 H 19.707324 14.162089 6.296486 0.115039 1.116401 0.82317200E+01 0.79643541E+02 1.641869 1.575659 -0.824893 2.485876 0.999441 3.185571 8.247235 0.559733 1.131006 -0.747214 0.018935 -0.025856 0.015135 0.035442 0.001781 0.012056 -0.006509 -0.010064 -0.031541 -0.019726 0.007166 0.012560 1.645948 1.709413 -0.201239 0.282524 1.722424 -0.233167 1.506006 -0.000003 49 H 17.743638 13.523379 5.263998 0.115138 1.119657 0.79808616E+01 0.77269239E+02 1.698012 1.589046 -0.877767 2.461851 0.999215 3.274688 8.717365 0.533206 1.186463 -0.732134 -0.011475 -0.038821 0.004093 0.040688 0.001756 0.005303 -0.008993 -0.020424 -0.027827 -0.015427 -0.002407 0.017833 1.751061 1.674469 0.385428 0.070470 2.206059 0.002628 1.372655 -0.000238 50 H 20.939202 15.931466 7.301277 0.105717 1.355686 0.11283661E+02 0.11946795E+03 1.966827 1.913372 -0.985641 2.398713 0.996392 3.653535 10.266345 0.475472 1.216690 -0.725462 0.001650 -0.020871 0.030030 0.036608 -0.000389 -0.000442 -0.006667 -0.003111 0.022167 -0.005981 -0.004841 0.010822 2.009172 1.946488 -0.056987 0.054128 1.932089 -0.142862 2.148938 0.000103 51 H 12.699592 2.717395 8.341459 0.118698 1.080086 0.80727431E+01 0.78658322E+02 1.685523 1.623193 -0.810777 2.497603 0.999534 3.272019 8.838775 0.513609 1.223912 -0.723923 -0.019373 -0.023666 0.016829 0.034908 0.003607 -0.011973 -0.000461 -0.013465 -0.004933 -0.016199 0.005429 0.010770 1.700612 1.654050 0.311943 -0.242326 1.871531 -0.119548 1.576254 -0.000032 52 H 12.444815 4.865311 9.076972 0.113104 1.034477 0.72864332E+01 0.70732452E+02 1.759267 1.628592 -1.220796 2.302305 0.994578 3.716330 10.763017 0.462233 1.365027 -0.689188 -0.022222 0.005188 0.030718 0.038267 0.000094 -0.010661 -0.003091 -0.006339 -0.006592 -0.013060 0.003535 0.009525 1.839293 1.845816 -0.105340 -0.546627 1.575953 0.230777 2.096110 -0.000370 53 H 15.060346 6.111111 6.347264 0.117286 1.068617 0.75109009E+01 0.72047808E+02 1.678154 1.565127 -0.964627 2.424331 0.998341 3.329245 8.993184 0.522082 1.223034 -0.722325 0.019603 0.027476 -0.019770 0.039116 0.004051 -0.011435 -0.000869 -0.004269 -0.002139 -0.013054 0.001521 0.011533 1.733009 1.523581 0.293584 -0.231066 2.087221 -0.335150 1.588225 -0.000410 54 H 15.388304 3.913383 5.662529 0.115020 1.114589 0.81611413E+01 0.79600845E+02 1.696820 1.610746 -1.035325 2.380877 0.998488 3.363824 9.041002 0.526750 1.192160 -0.729937 0.024028 -0.002004 -0.024722 0.034533 0.007155 -0.013424 -0.002226 -0.001786 -0.006854 -0.015149 -0.000729 0.015878 1.729623 1.725358 -0.160489 -0.417413 1.631593 0.226915 1.831917 -0.000019 55 H 9.570430 15.326745 7.242805 0.108853 1.143059 0.86989779E+01 0.86364693E+02 1.739964 1.675247 -0.998711 2.398010 0.998098 3.442420 9.388995 0.509938 1.209819 -0.725968 -0.000267 -0.004588 0.033716 0.034028 -0.008960 -0.004359 -0.003807 0.008914 0.034895 -0.016901 0.003881 0.013020 1.749930 1.627947 -0.109206 0.020433 1.394368 -0.063222 2.227475 0.000035 56 H 11.398593 14.545203 6.102606 0.100683 1.165127 0.84718886E+01 0.85090678E+02 1.862327 1.721594 -1.534069 2.137375 0.991831 3.982160 11.593504 0.464828 1.311935 -0.698576 0.023347 -0.017391 0.016316 0.033373 -0.005124 0.000628 -0.004554 0.006260 0.010789 -0.008928 0.001797 0.007131 1.948740 2.299316 -0.512582 0.437169 1.674794 -0.204536 1.872112 -0.000146 57 H 3.141358 1.162742 2.728170 0.112792 1.182113 0.86164621E+01 0.84506068E+02 1.717872 1.619688 -0.994822 2.406833 0.998097 3.278969 8.607484 0.546994 1.141734 -0.743841 0.002414 0.009162 -0.037511 0.038689 -0.009487 0.003223 -0.008760 0.006284 0.036216 -0.017064 -0.000295 0.017359 1.743669 1.514151 -0.058957 -0.176647 1.398490 -0.151248 2.318366 0.000197 58 H 14.819118 1.850028 3.871446 0.109598 1.188483 0.88203826E+01 0.87517534E+02 1.761612 1.667090 -0.980811 2.407006 0.998215 3.390741 9.123340 0.522440 1.181577 -0.733241 -0.023131 0.014953 -0.019450 0.033719 -0.011230 0.000125 -0.005147 0.008654 0.040827 -0.019373 0.004324 0.015049 1.799978 2.162424 -0.376821 0.231075 1.577828 -0.152392 1.659681 0.000013 59 C 11.017791 9.536041 11.437385 0.620280 24.786712 0.23515809E+03 0.47963877E+04 7.885130 5.447090 0.017931 2.068949 0.999610 21.828352 60.700484 0.634675 0.473152 -1.018905 0.057995 -0.013277 -0.026123 0.064978 0.044232 0.078113 0.030909 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-0.028921 0.009086 0.019835 10.688134 7.369136 0.339966 -2.673352 15.321112 2.759726 9.374155 0.002793 136 C 13.711924 5.706488 7.774129 -0.044052 36.151366 0.42398970E+03 0.98334714E+04 9.459712 6.818056 0.051595 2.028221 0.999210 26.966285 75.179680 0.642329 0.411147 -1.075440 0.009903 -0.047163 -0.010462 0.049314 -0.002732 0.003764 -0.006361 -0.003720 0.029359 -0.008211 -0.005212 0.013423 11.838436 7.157403 -0.872858 -2.757170 19.163633 2.816393 9.194272 -0.002868 137 C 14.590092 5.423236 6.757644 -0.090038 32.441866 0.41115411E+03 0.95393377E+04 8.870804 6.794772 0.169217 2.032127 0.999753 28.683663 82.115784 0.626926 0.421091 -1.060454 -0.006786 -0.031400 0.005030 0.032516 0.011586 0.004020 -0.021641 0.015125 0.009490 -0.029373 0.008655 0.020717 10.267840 6.850277 -0.818780 -2.637523 15.265197 2.143399 8.688048 0.003403 138 C 14.778465 4.101931 6.337724 -0.161923 32.848836 0.43547834E+03 0.10250992E+05 8.923818 6.980511 0.219384 2.043234 0.999506 29.567571 85.290059 0.620108 0.419604 -1.061282 -0.001050 0.033647 0.013932 0.036432 0.004441 -0.010814 0.007302 0.025493 0.034396 -0.021901 0.001395 0.020506 10.227238 7.263750 0.027506 -2.152210 15.579462 2.663425 7.838502 -0.000789 139 C 13.514065 7.104901 8.235748 0.640038 25.212997 0.23152087E+03 0.47082279E+04 7.977283 5.427236 0.028188 2.081462 0.999562 21.538359 59.988026 0.631306 0.477088 -1.015848 -0.004802 0.065424 0.026236 0.070652 0.011513 0.057858 -0.018463 0.180313 -0.021930 -0.094215 -0.025913 0.120128 10.199788 4.975233 -0.669216 -1.986943 15.278287 0.501107 10.345842 0.024679 140 C 22.148038 16.093822 5.674531 0.119164 34.445235 0.40115470E+03 0.92264934E+04 9.426194 6.781610 -0.135580 1.976568 0.999551 26.123776 73.839629 0.619436 0.429917 -1.057682 -0.026866 0.007257 0.014202 0.031243 -0.010705 -0.028122 0.016699 0.017992 -0.053203 -0.036057 -0.004907 0.040964 11.971762 17.936662 -5.525948 -3.074260 7.529780 1.021599 10.448845 0.001552 141 C 9.620571 15.452447 6.322644 -0.166893 34.487352 0.42953295E+03 0.10095453E+05 9.247825 6.918101 0.173650 2.022720 0.999702 29.886914 86.679322 0.623689 0.417839 -1.060391 0.024670 -0.007662 -0.019610 0.032432 0.007127 -0.009100 0.000125 -0.016013 0.088603 -0.026794 -0.004309 0.031103 11.108372 16.310261 -5.630906 -1.292464 7.437686 0.448787 9.577170 -0.000061 142 C 10.725058 14.989166 5.636371 -0.099780 34.743862 0.44275015E+03 0.10527788E+05 9.459715 7.157934 -0.268385 1.884489 0.999008 30.031372 88.772475 0.593581 0.433958 -1.046159 -0.031433 0.010335 -0.012065 0.035220 0.003204 0.013387 -0.005512 -0.028829 -0.058876 -0.028239 0.003237 0.025002 11.153365 14.312489 -4.799797 -2.400433 7.128086 0.757728 12.019519 0.001676 143 C 10.847023 15.168364 4.274902 -0.028155 36.752519 0.41958778E+03 0.96974922E+04 9.540937 6.758431 0.021511 2.015687 0.999258 26.879687 74.593133 0.649186 0.408226 -1.078307 -0.035517 0.011349 0.018158 0.041473 0.010035 -0.004254 -0.008697 -0.017991 -0.009040 -0.011991 -0.007208 0.019198 11.970631 15.964081 -5.956063 -4.096187 7.972966 1.268461 11.974844 0.003481 144 C 3.070889 0.987156 3.638329 -0.100600 33.414032 0.40758818E+03 0.94405757E+04 9.019296 6.745378 -0.002105 1.969181 0.999677 29.103099 83.376924 0.631694 0.418622 -1.061503 -0.014804 -0.000574 0.028400 0.032032 0.006096 0.003649 -0.012961 -0.011267 0.082850 -0.023715 -0.008152 0.031867 10.530020 14.250638 -4.647284 -2.828888 7.042171 0.251050 10.297252 0.001950 145 C 15.500784 1.419457 4.335066 -0.162779 33.611824 0.42923163E+03 0.10084941E+05 9.090927 6.942769 0.099485 2.001823 0.999573 29.772284 86.285791 0.619041 0.421119 -1.058494 0.027585 -0.019306 -0.014832 0.036792 -0.021008 0.019673 -0.011721 0.004818 -0.007152 -0.022190 -0.013534 0.035723 10.559827 14.152011 -3.945268 -3.576766 6.493995 0.907771 11.033474 -0.000245 146 C 12.045019 14.609948 3.573548 0.626312 23.889989 0.23975305E+03 0.49139256E+04 7.684696 5.512011 -0.000342 2.064460 0.999507 21.858163 60.935364 0.628861 0.475212 -1.017778 0.048792 -0.026759 -0.033865 0.065142 0.068378 0.059597 0.043162 -0.031214 -0.005684 -0.078262 -0.036651 0.114913 9.461906 10.682991 -3.517839 -3.604179 7.790525 -0.580970 9.912203 0.015154 147 O 11.410393 8.367313 11.619263 -0.593070 44.940721 0.58994418E+03 0.14522939E+05 10.100519 7.535725 0.150627 2.094359 0.995168 28.215885 75.187601 0.689274 0.360969 -1.136815 -0.028516 0.022511 0.001298 0.036354 0.001815 0.063957 0.020541 -0.073056 0.002741 -0.085723 0.024442 0.061282 12.614931 12.568343 -7.171162 -0.965451 17.706278 0.257520 7.570172 0.053167 148 O 11.588736 10.339527 10.692794 -0.572428 33.113416 0.46598597E+03 0.10799045E+05 8.079838 6.568315 0.556534 2.234643 0.998029 27.022891 69.540622 0.761250 0.347189 -1.149575 -0.003454 -0.004181 0.052626 0.052905 0.051169 -0.002203 -0.012115 0.035905 0.094972 -0.070784 0.026117 0.044667 9.324175 9.683610 1.102665 -4.765585 7.756183 -2.355082 10.532733 0.049091 149 O 20.004668 17.615669 15.209276 -0.580718 46.471940 0.55742303E+03 0.13535670E+05 10.306263 7.294453 0.196976 2.116127 0.995086 27.847869 73.815711 0.704660 0.357958 -1.138654 0.002434 -0.053377 0.008565 0.054115 -0.013552 -0.036765 -0.042859 0.072218 -0.009002 -0.074158 0.013451 0.060706 13.416354 6.238002 -1.341726 1.689460 19.379994 -7.990048 14.631067 0.068138 150 O 14.151269 12.614754 1.653212 -0.582460 42.468127 0.58549376E+03 0.14405002E+05 9.730759 7.496826 0.009599 2.048326 0.995739 28.275673 75.648424 0.691594 0.359968 -1.136114 -0.012540 -0.041043 -0.027213 0.050817 0.000815 -0.003515 0.010392 0.118669 0.015423 -0.063493 0.006491 0.057002 11.900702 7.080967 0.992327 3.463352 10.778511 2.020267 17.842627 0.074439 151 O 14.751365 9.811539 10.145005 -0.591694 36.178090 0.52945582E+03 0.12663720E+05 8.604602 7.043506 0.422157 2.177068 0.997682 27.880245 72.809617 0.728778 0.351382 -1.146514 0.019941 -0.016714 0.031186 0.040615 -0.063775 0.014520 -0.007739 -0.010680 0.092467 -0.079682 0.022036 0.057646 10.020326 8.908919 -0.420195 4.947139 6.744096 -2.400212 14.407962 0.058298 152 O 14.428424 8.409442 11.830531 -0.578990 40.118310 0.58349936E+03 0.14323895E+05 9.327395 7.500578 0.176403 2.106853 0.995388 27.956651 74.375111 0.690089 0.361560 -1.136430 0.028686 0.028210 -0.002827 0.040332 -0.023780 -0.066532 0.007535 -0.058070 -0.061220 -0.087206 0.021233 0.065974 10.924347 10.997809 6.035804 -0.721596 13.428915 -1.554571 8.346315 0.048970 153 O 11.410394 5.467899 11.461697 -0.592394 44.915269 0.58954303E+03 0.14510652E+05 10.097015 7.533323 0.151676 2.094839 0.995243 28.206782 75.158053 0.689359 0.360985 -1.136799 -0.028526 -0.022425 -0.000914 0.036297 -0.001710 -0.064330 0.020067 -0.072675 0.001739 -0.085943 0.024947 0.060996 12.610381 12.564334 7.169079 0.965566 17.699598 0.258066 7.567212 0.053075 154 O 11.588740 3.495685 12.388167 -0.572163 33.048962 0.46490495E+03 0.10767153E+05 8.067612 6.559238 0.558742 2.235740 0.997989 26.999896 69.447035 0.762071 0.347035 -1.149765 -0.002324 0.004139 -0.052237 0.052452 -0.050466 0.002181 -0.011998 0.035263 0.097955 -0.070492 0.026349 0.044143 9.309020 9.667177 -1.102055 4.755764 7.744960 -2.351792 10.514922 0.049031 155 O 13.228659 11.080549 7.871685 -0.580798 46.518904 0.55798309E+03 0.13553211E+05 10.315137 7.299407 0.198190 2.116434 0.995095 27.856838 73.859816 0.704206 0.358084 -1.138508 0.002164 0.053707 -0.009022 0.054502 0.013181 0.036725 -0.042717 0.072295 -0.007874 -0.073863 0.013115 0.060748 13.430048 6.242663 1.343006 -1.691091 19.403609 -7.999168 14.643873 0.068005 156 O 14.151276 11.811658 6.040441 -0.582684 42.472483 0.58552690E+03 0.14405610E+05 9.730383 7.495991 0.014237 2.049665 0.995764 28.278423 75.648192 0.691797 0.359867 -1.136226 -0.012377 0.041353 0.027301 0.051075 -0.000983 0.003666 0.011364 0.118818 0.015236 -0.063843 0.006715 0.057128 11.900972 7.080958 -0.992951 -3.464200 10.778253 2.022223 17.843705 0.074412 157 O 14.751371 4.023673 12.935955 -0.592137 36.186550 0.52960873E+03 0.12668413E+05 8.605895 7.044631 0.423347 2.177434 0.997724 27.883228 72.822654 0.728696 0.351393 -1.146494 0.019823 0.016620 -0.030076 0.039670 0.064188 -0.014773 -0.007561 -0.009737 0.089050 -0.079516 0.021375 0.058140 10.021676 8.910373 0.419970 -4.948064 6.744760 -2.400069 14.409894 0.058398 158 O 14.428424 5.425770 11.250430 -0.578388 40.066045 0.58258403E+03 0.14295161E+05 9.317742 7.493403 0.180102 2.108303 0.995426 27.938054 74.298270 0.690629 0.361436 -1.136579 0.028581 -0.028505 0.002996 0.040477 0.023980 0.066837 0.007241 -0.059049 -0.060282 -0.087747 0.021634 0.066113 10.912126 10.984628 -6.027530 0.721759 13.413892 -1.553690 8.337859 0.048907 159 O 15.693626 10.763499 3.768044 -0.593072 44.940887 0.58994711E+03 0.14523027E+05 10.100532 7.535736 0.150638 2.094361 0.995168 28.215981 75.187869 0.689275 0.360969 -1.136816 0.028515 -0.022518 -0.001297 0.036357 0.001813 0.063955 0.020541 -0.073056 0.002742 -0.085722 0.024442 0.061280 12.614944 12.568365 -7.171175 -0.965450 17.706275 0.257512 7.570192 0.053168 160 O 15.515283 8.791285 4.694513 -0.572420 33.113171 0.46598185E+03 0.10798926E+05 8.079799 6.568288 0.556541 2.234649 0.998029 27.022762 69.540207 0.761251 0.347190 -1.149575 0.003451 0.004180 -0.052620 0.052899 0.051170 -0.002201 -0.012117 0.035905 0.094979 -0.070787 0.026119 0.044668 9.324125 9.683547 1.102661 -4.765549 7.756144 -2.355076 10.532685 0.049081 161 O 7.099351 1.515143 0.178031 -0.580749 46.473529 0.55744673E+03 0.13536389E+05 10.306470 7.294592 0.196993 2.116119 0.995087 27.848539 73.817867 0.704655 0.357956 -1.138655 -0.002457 0.053379 -0.008610 0.054125 -0.013551 -0.036768 -0.042856 0.072212 -0.009020 -0.074155 0.013447 0.060708 13.416640 6.238106 -1.341736 1.689488 19.380464 -7.990200 14.631349 0.068145 162 O 12.952750 6.516058 13.734095 -0.582421 42.466529 0.58546683E+03 0.14404182E+05 9.730566 7.496687 0.009542 2.048327 0.995738 28.274865 75.646002 0.691595 0.359971 -1.136111 0.012532 0.041004 0.027202 0.050777 0.000814 -0.003511 0.010396 0.118676 0.015444 -0.063502 0.006499 0.057002 11.900454 7.080861 0.992319 3.463297 10.778260 2.020264 17.842241 0.074426 163 O 12.352654 9.319273 5.242302 -0.591692 36.177863 0.52945176E+03 0.12663598E+05 8.604564 7.043477 0.422159 2.177070 0.997682 27.880159 72.809304 0.728780 0.351382 -1.146514 -0.019937 0.016711 -0.031181 0.040608 -0.063776 0.014519 -0.007739 -0.010680 0.092475 -0.079685 0.022039 0.057646 10.020280 8.908869 -0.420196 4.947112 6.744065 -2.400201 14.407906 0.058294 164 O 12.675595 10.721370 3.556776 -0.578991 40.118263 0.58349883E+03 0.14323875E+05 9.327374 7.500566 0.176417 2.106857 0.995388 27.956666 74.375070 0.690091 0.361559 -1.136431 -0.028687 -0.028216 0.002827 0.040337 -0.023778 -0.066530 0.007534 -0.058070 -0.061216 -0.087204 0.021234 0.065970 10.924314 10.997773 6.035776 -0.721592 13.428864 -1.554569 8.346306 0.048971 165 O 15.693625 13.662913 3.925610 -0.592388 44.914829 0.58953810E+03 0.14510495E+05 10.096929 7.533282 0.151628 2.094823 0.995243 28.206738 75.157747 0.689363 0.360984 -1.136800 0.028536 0.022414 0.000934 0.036299 -0.001713 -0.064337 0.020068 -0.072683 0.001746 -0.085952 0.024948 0.061004 12.610227 12.564119 7.168936 0.965524 17.699413 0.258046 7.567148 0.053077 166 O 15.515279 15.635127 2.999140 -0.572173 33.048523 0.46489874E+03 0.10766965E+05 8.067518 6.559178 0.558734 2.235736 0.997989 26.999919 69.446774 0.762078 0.347034 -1.149767 0.002341 -0.004113 0.052260 0.052474 -0.050464 0.002172 -0.011987 0.035250 0.097959 -0.070488 0.026360 0.044128 9.308887 9.666985 -1.102043 4.755657 7.744888 -2.351772 10.514787 0.049042 167 O 13.875360 8.050263 7.515622 -0.580801 46.519142 0.55798629E+03 0.13553307E+05 10.315164 7.299423 0.198215 2.116440 0.995095 27.856917 73.860065 0.704206 0.358084 -1.138508 -0.002161 -0.053708 0.009023 0.054503 0.013181 0.036726 -0.042719 0.072293 -0.007875 -0.073865 0.013116 0.060749 13.430084 6.242677 1.343004 -1.691094 19.403654 -7.999196 14.643921 0.068004 168 O 12.952743 7.319154 9.346866 -0.582676 42.472302 0.58552395E+03 0.14405522E+05 9.730370 7.495984 0.014210 2.049659 0.995764 28.278318 75.647922 0.691796 0.359869 -1.136224 0.012377 -0.041359 -0.027295 0.051076 -0.000983 0.003665 0.011363 0.118820 0.015231 -0.063843 0.006713 0.057130 11.900950 7.080961 -0.992943 -3.464206 10.778224 2.022195 17.843665 0.074416 169 O 12.352648 15.107139 2.451352 -0.592135 36.186348 0.52960512E+03 0.12668309E+05 8.605899 7.044635 0.423343 2.177438 0.997724 27.883078 72.822268 0.728691 0.351395 -1.146492 -0.019867 -0.016614 0.030068 0.039684 0.064179 -0.014761 -0.007560 -0.009742 0.089041 -0.079505 0.021378 0.058127 10.021678 8.910332 0.419977 -4.948044 6.744771 -2.400097 14.409930 0.058415 170 O 12.675595 13.705042 4.136877 -0.578383 40.065952 0.58258329E+03 0.14295139E+05 9.317733 7.493405 0.180063 2.108291 0.995426 27.938031 74.298223 0.690628 0.361436 -1.136579 -0.028593 0.028495 -0.002981 0.040478 0.023982 0.066844 0.007242 -0.059055 -0.060276 -0.087755 0.021635 0.066119 10.912097 10.984549 -6.027489 0.721768 13.413872 -1.553694 8.337870 0.048909 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 29.999409 The total net atomic charge of the unit cell is -0.000002 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= 187744 The rms potential error without charges in kcal/mol is= 3.78539 The rms potential error with partial charges in kcal/mol is= 0.54331 The RRMSE value at monopole order= 0.14353 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.55584 The RRMSE value at monopole order with cloud penetration is= 0.14684 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.47350 The RRMSE value at dipole order= 0.12509 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.45881 The RRMSE value at dipole order with cloud penetration= 0.12121 ****************************************************** 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.