184 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 6.423200 0.000000 0.000000 }, { -2.623855 15.271533 0.000000 }, { 0.000000 0.000000 23.759400 }] Cd 2.172312 14.810791 11.070455 0.911313 Cd 0.315105 8.096509 22.950155 0.910985 Cd 1.627033 0.460742 12.688945 0.910985 Cd 3.484240 7.175024 0.809245 0.911313 H 0.776284 1.444687 7.776452 0.154647 H -0.617414 5.612288 6.341384 0.127508 H 3.004051 4.587569 9.724722 0.110481 H 3.072887 6.067380 6.476812 0.114913 H 2.843597 8.362691 6.122797 0.134643 H 4.805682 9.066709 9.534647 0.154925 H 5.154388 6.786669 9.791249 0.132224 H 0.761591 6.670606 5.295970 0.099233 H 0.066749 5.981859 4.067609 0.104547 H 1.485783 7.629658 3.266917 0.108373 H 2.689955 7.032541 4.074737 0.081718 H 3.595026 4.863983 3.404722 0.081844 H 3.006249 4.152330 2.135970 0.116923 H 0.986123 3.801085 3.252662 0.102363 H 2.163536 3.142881 4.055730 0.085621 H 2.182583 6.224677 1.599008 0.252460 H 4.334989 6.191079 19.656152 0.153675 H 5.728686 2.023478 18.221084 0.126467 H 2.107221 3.048198 21.604422 0.108830 H 2.038386 1.568386 18.356512 0.114574 H -0.356180 14.544608 18.002497 0.133171 H -2.318264 13.840590 21.414347 0.153913 H -0.043115 0.849097 21.670949 0.132707 H 4.349682 0.965161 17.175670 0.100859 H 5.044523 1.653907 15.947309 0.102106 H 3.625489 0.006109 15.146617 0.110256 H 2.421318 0.603226 15.954437 0.082491 H 1.516247 2.771783 15.284422 0.076363 H 2.105024 3.483437 14.015670 0.115415 H 4.125149 3.834682 15.132362 0.097776 H 2.947737 4.492885 15.935430 0.079079 H 2.928690 1.411090 13.478708 0.253949 H 3.023061 13.826846 15.982948 0.153675 H 4.416759 9.659245 17.418016 0.126467 H 0.795294 10.683964 14.034678 0.108830 H 0.726458 9.204153 17.282588 0.114574 H 0.955748 6.908842 17.636603 0.133171 H -1.006337 6.204824 14.224753 0.153912 H -1.355043 8.484864 13.968151 0.132707 H 3.037754 8.600927 18.463430 0.100859 H 3.732596 9.289674 19.691791 0.102106 H 2.313562 7.641875 20.492483 0.110255 H 1.109390 8.238992 19.684663 0.082491 H 0.204319 10.407550 20.354678 0.076363 H 0.793096 11.119203 21.623430 0.115415 H 2.813222 11.470448 20.506738 0.097776 H 1.635809 12.128652 19.703670 0.079080 H 1.616762 9.046856 22.160392 0.253949 H -0.535644 9.080454 4.103248 0.154646 H -1.929341 13.248055 5.538316 0.127507 H 1.692124 12.223335 2.154978 0.110481 H 1.760959 13.703147 5.402888 0.114913 H 4.155525 0.726925 5.756903 0.134643 H 6.117609 1.430943 2.345053 0.154924 H 3.842460 14.422436 2.088451 0.132224 H -0.550337 14.306372 6.583730 0.099233 H -1.245178 13.617626 7.812091 0.104546 H 2.797711 -0.006109 8.612783 0.108373 H 1.378027 14.668307 7.804963 0.081718 H 2.283098 12.499750 8.474978 0.081844 H 1.694321 11.788096 9.743730 0.116923 H -0.325804 11.436851 8.627038 0.102363 H 0.851608 10.778648 7.823970 0.085621 H 0.870655 13.860443 10.280692 0.252460 C 3.033352 2.319746 10.780353 0.612385 C 3.932226 2.841574 9.698112 -0.225992 C 5.040445 2.133739 9.112205 0.332846 C 5.784398 2.861885 8.097916 -0.058159 C 0.487830 2.286148 7.503931 -0.248857 C 1.164505 2.953514 6.529796 0.134072 C 0.748358 4.190509 6.001624 0.095275 C -0.326155 4.776936 6.630536 -0.319551 C 5.427822 4.152177 7.693531 0.173780 C 3.693993 4.130950 9.301805 -0.011127 C 4.143994 6.211085 8.167056 0.161570 C 3.774273 8.878869 7.840602 0.312940 C 3.440445 6.672133 7.080301 -0.135818 C 3.275125 8.034354 6.878346 -0.233715 C 4.468312 8.461956 8.914527 -0.220988 C 4.662916 7.101263 9.066587 -0.139947 C 0.915695 6.110140 4.518325 -0.115575 C 1.886589 6.803468 3.580542 -0.056578 C 2.782014 4.709741 2.898409 -0.049818 C 1.788486 3.987397 3.765390 -0.131153 C 2.077920 5.316021 22.660053 0.612428 C 1.179047 4.794192 21.577812 -0.225165 C 0.070828 5.502028 20.991905 0.327858 C -0.673126 4.773881 19.977616 -0.058351 C 4.623443 5.349618 19.383631 -0.260510 C 3.946767 4.682252 18.409496 0.123943 C 4.362915 3.445258 17.881324 0.082983 C 5.437428 2.858831 18.510236 -0.336548 C -0.316549 3.483589 19.573231 0.173368 C 1.417279 3.504817 21.181505 -0.019778 C 0.967278 1.424681 20.046756 0.176778 C -1.286856 14.028430 19.720302 0.262615 C 1.670828 0.963634 18.960001 -0.142832 C -0.787708 14.872946 18.758046 -0.255942 C -1.980895 14.445343 20.794227 -0.236953 C 0.448356 0.534504 20.946287 -0.149634 C 4.195578 1.525626 16.398025 -0.113687 C 3.224684 0.832299 15.460242 -0.055964 C 2.329258 2.926026 14.778109 -0.052708 C 3.322787 3.648369 15.645090 -0.135929 C 0.765993 12.951787 12.979047 0.612429 C -0.132881 12.429959 14.061288 -0.225166 C -1.241100 13.137794 14.647195 0.327856 C -1.985053 12.409648 15.661484 -0.058351 C 3.311515 12.985385 16.255469 -0.260511 C 2.634840 12.318019 17.229604 0.123942 C 3.050987 11.081024 17.757776 0.082982 C 4.125500 10.494597 17.128864 -0.336548 C -1.628477 11.119356 16.065869 0.173367 C 0.105352 11.140583 14.457595 -0.019781 C -0.344649 9.060448 15.592344 0.176778 C 0.025072 6.392664 15.918798 0.262615 C 0.358900 8.599400 16.679099 -0.142831 C 0.524220 7.237179 16.881054 -0.255941 C -0.668967 6.809577 14.844873 -0.236952 C -0.863571 8.170270 14.692813 -0.149633 C 2.883650 9.161393 19.241075 -0.113688 C 1.912756 8.468065 20.178858 -0.055964 C 1.017331 10.561792 20.860991 -0.052708 C 2.010859 11.284136 19.994010 -0.135930 C 1.721425 9.955512 1.099347 0.612385 C 2.620298 10.477341 2.181588 -0.225993 C 3.728517 9.769505 2.767495 0.332845 C 4.472471 10.497652 3.781784 -0.058159 C -0.824098 9.921915 4.375769 -0.248855 C -0.147422 10.589281 5.349904 0.134070 C -0.563570 11.826275 5.878076 0.095275 C -1.638083 12.412702 5.249164 -0.319550 C 4.115894 11.787944 4.186169 0.173780 C 2.382066 11.766716 2.577895 -0.011126 C 2.832067 13.846852 3.712644 0.161571 C 5.086201 1.243103 4.039098 0.312941 C 2.128517 14.307899 4.799399 -0.135818 C 4.587053 0.398587 5.001354 -0.233715 C 5.780240 0.826190 2.965173 -0.220988 C 3.350989 14.737029 2.813113 -0.139947 C -0.396233 13.745907 7.361375 -0.115575 C 0.574661 14.439234 8.299158 -0.056578 C 1.470087 12.345507 8.981291 -0.049818 C 0.476558 11.623164 8.114310 -0.131153 N 2.259091 5.988732 2.422271 -0.397809 N 1.439879 4.808853 4.951221 -0.106574 N 4.379702 4.786862 8.347628 -0.036932 N 2.852181 1.647035 14.301971 -0.394641 N 3.671393 2.826913 16.830921 -0.110210 N 0.731570 2.848904 20.227328 -0.039941 N 1.540254 9.282801 21.337129 -0.394641 N 2.359466 10.462680 18.808179 -0.110209 N -0.580357 10.484671 15.411772 -0.039940 N 0.947164 13.624498 9.457429 -0.397809 N 0.127952 12.444620 6.928479 -0.106574 N 3.067775 12.422629 3.532072 -0.036932 Cl -1.996872 13.718113 11.070692 -0.520687 Cl 4.484289 9.189187 22.950392 -0.527341 Cl 5.796217 1.553420 12.688708 -0.527341 Cl -0.684944 6.082346 0.809008 -0.520687 O 2.958209 1.044878 10.944292 -0.581781 O 2.410753 3.120890 11.487195 -0.557542 O 5.402758 0.970811 9.397793 -0.481583 O 2.153063 6.590888 22.823992 -0.584317 O 2.700519 4.514876 23.366895 -0.553227 O -0.291486 6.664955 21.277493 -0.486426 O 0.841136 14.226655 12.815108 -0.584316 O 1.388592 12.150643 12.272205 -0.553227 O -1.603413 14.300722 14.361607 -0.486425 O 1.646282 8.680645 0.935408 -0.581781 O 1.098826 10.756657 0.392505 -0.557542 O 4.090831 8.606578 2.481907 -0.481582 F 2.325046 2.393507 6.088584 0.074427 F 3.596636 10.208104 7.664545 -0.150467 F 2.786226 5.242259 17.968284 0.069007 F -1.109218 12.699196 19.544245 0.068130 F 1.474299 12.878026 17.670816 0.069008 F 0.202709 5.063429 16.094855 0.068131 F 1.013119 10.029274 5.791116 0.074430 F 4.908563 2.572337 4.215155 -0.150467 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 Cd 2.172312 14.810791 11.070455 0.911313 146.559202 0.36633398E+04 0.13500291E+06 23.184440 20.490116 0.638183 1.907725 0.998762 80.080477 219.541774 0.386721 0.429777 -1.147601 -0.004450 0.045110 0.031241 0.055051 -0.001973 -0.024632 -0.006897 0.026781 -0.065522 -0.034117 -0.000894 0.035011 26.669460 28.886008 4.118047 2.042285 21.792231 -2.223710 29.330142 0.000403 2 Cd 0.315105 8.096509 22.950155 0.910985 146.455942 0.36577773E+04 0.13476575E+06 23.187275 20.484528 0.640276 1.908015 0.998772 80.119586 219.724092 0.386436 0.430196 -1.147160 0.003309 -0.046193 0.030903 0.055675 -0.002447 0.024759 0.008139 0.030117 -0.065516 -0.034685 -0.001824 0.036509 26.680957 28.906696 4.125478 -2.028040 21.820423 2.251713 29.315753 0.000596 3 Cd 1.627033 0.460742 12.688945 0.910985 146.455927 0.36577757E+04 0.13476569E+06 23.187277 20.484527 0.640276 1.908014 0.998772 80.119605 219.724168 0.386436 0.430196 -1.147159 0.003309 -0.046193 -0.030903 0.055675 -0.002448 -0.024758 -0.008139 0.030116 -0.065516 -0.034685 -0.001823 0.036509 26.680963 28.906689 4.125481 2.028027 21.820431 -2.251740 29.315768 0.000602 4 Cd 3.484240 7.175024 0.809245 0.911313 146.559176 0.36633393E+04 0.13500290E+06 23.184439 20.490117 0.638182 1.907725 0.998762 80.080472 219.541772 0.386720 0.429777 -1.147601 -0.004450 0.045110 -0.031241 0.055052 -0.001974 0.024632 0.006898 0.026781 -0.065522 -0.034117 -0.000894 0.035011 26.669455 28.886000 4.118045 -2.042297 21.792241 2.223702 29.330125 0.000396 5 H 0.776284 1.444687 7.776452 0.154647 0.856618 0.60227663E+01 0.56144181E+02 1.603483 1.522394 -1.157917 2.357061 0.996269 3.496474 10.156144 0.455311 1.443077 -0.674864 0.008409 -0.032728 0.016485 0.037598 -0.011696 -0.000102 -0.000588 -0.012695 -0.017402 -0.010439 -0.005777 0.016217 1.643710 1.525230 -0.261338 0.014227 2.009203 -0.228769 1.396699 0.001817 6 H -0.617414 5.612288 6.341384 0.127508 0.978941 0.73592177E+01 0.71788509E+02 1.704789 1.643748 -1.357931 2.227044 0.995426 3.821211 11.180957 0.456050 1.376797 -0.686065 -0.010235 0.027816 -0.013975 0.032769 -0.006038 -0.003658 -0.008948 -0.010144 -0.011131 -0.012919 0.000075 0.012845 1.731406 1.651243 -0.201034 -0.145482 1.981530 -0.264430 1.561444 0.001034 7 H 3.004051 4.587569 9.724722 0.110481 1.276593 0.10103520E+02 0.10460646E+03 1.903134 1.827417 -1.301226 2.258073 0.995557 3.676423 10.392351 0.477294 1.239464 -0.718327 -0.037319 0.017332 0.023961 0.047616 -0.010217 -0.005928 0.001315 0.006924 -0.034787 -0.013321 -0.004339 0.017660 1.908402 2.046373 -0.252696 -0.378190 1.853628 0.025916 1.825203 0.002635 8 H 3.072887 6.067380 6.476812 0.114913 0.986153 0.71752865E+01 0.69694086E+02 1.723133 1.631594 -1.326950 2.240539 0.994882 3.867824 11.368174 0.453245 1.391285 -0.682885 -0.013078 -0.017393 -0.019611 0.029294 -0.006008 0.001285 -0.007614 -0.007979 -0.007119 -0.008281 -0.003886 0.012167 1.750683 1.666320 0.260545 0.388347 1.816819 0.331771 1.768910 0.000137 9 H 2.843597 8.362691 6.122797 0.134643 0.952534 0.68228150E+01 0.65661592E+02 1.714135 1.615580 -1.331312 2.260986 0.993287 3.751838 11.097697 0.443643 1.434580 -0.675399 -0.010925 0.007488 -0.031329 0.034013 0.002738 0.010061 -0.002111 -0.015232 0.023597 -0.016381 0.004148 0.012233 1.752156 1.644038 -0.184871 0.411185 1.674737 -0.244886 1.937693 0.000419 10 H 4.805682 9.066709 9.534647 0.154925 0.955472 0.65602040E+01 0.60595145E+02 1.548251 1.457495 -0.797862 2.529740 0.999785 2.985560 7.812477 0.546082 1.214306 -0.726482 0.013152 0.020089 0.027184 0.036270 -0.000101 0.013165 0.005502 -0.012443 0.008214 -0.017046 0.003046 0.014001 1.575335 1.345822 0.213136 0.212848 1.750669 0.363688 1.629516 0.000194 11 H 5.154388 6.786669 9.791249 0.132224 0.975828 0.69472280E+01 0.64599750E+02 1.518565 1.461515 -0.761366 2.531030 0.999813 3.009126 7.705353 0.571295 1.152993 -0.741609 0.021844 -0.010828 0.030614 0.039136 -0.003604 0.013948 -0.000643 -0.014867 0.006018 -0.018383 0.005615 0.012768 1.518367 1.409323 -0.129382 0.324552 1.428321 -0.174177 1.717456 0.000392 12 H 0.761591 6.670606 5.295970 0.099233 1.037207 0.80522497E+01 0.79588945E+02 1.727827 1.684668 -0.882795 2.448790 0.996717 3.662433 10.462720 0.468843 1.321730 -0.699611 -0.004158 0.018279 0.024969 0.031222 -0.003480 -0.001236 0.003393 -0.009652 0.011455 -0.007861 0.000320 0.007540 1.732598 1.528028 0.007797 -0.144085 1.760421 0.255828 1.909344 0.000148 13 H 0.066749 5.981859 4.067609 0.104547 0.978587 0.76402171E+01 0.74649411E+02 1.670561 1.647347 -0.908889 2.437085 0.997116 3.646382 10.410634 0.470641 1.331975 -0.697156 -0.023577 -0.006818 -0.020773 0.032154 0.001248 0.002451 -0.001284 -0.001632 -0.020685 -0.007689 0.002751 0.004938 1.680400 2.022467 0.077257 0.259647 1.451243 -0.024496 1.567491 0.000218 14 H 1.485783 7.629658 3.266917 0.108373 0.963190 0.70987078E+01 0.68529818E+02 1.690822 1.615542 -1.080910 2.360939 0.994367 3.730858 10.810179 0.460169 1.378759 -0.686785 -0.018009 0.028295 -0.019244 0.038669 -0.007994 -0.000468 -0.001153 -0.008708 -0.011204 -0.007499 -0.003510 0.011009 1.739745 1.527216 -0.257778 0.062622 2.132223 -0.344007 1.559796 0.000115 15 H 2.689955 7.032541 4.074737 0.081718 1.040518 0.82184548E+01 0.82012357E+02 1.752441 1.716434 -1.137995 2.323973 0.993737 3.897261 11.350972 0.456585 1.344297 -0.693558 0.031511 0.003266 0.013193 0.034317 0.000507 0.004856 0.008395 0.016330 -0.003160 -0.013616 0.002035 0.011580 1.773630 2.000646 0.241192 0.327564 1.583450 0.088109 1.736793 0.000226 16 H 3.595026 4.863983 3.404722 0.081844 1.116248 0.88915838E+01 0.90349023E+02 1.824627 1.775544 -1.200116 2.293125 0.993436 3.953912 11.560262 0.453364 1.329581 -0.696578 0.024287 0.010682 0.016242 0.031109 0.006396 0.009121 0.000807 0.002327 -0.020622 -0.012351 -0.000691 0.013042 1.846772 2.248873 0.051776 0.370413 1.573858 0.007055 1.717586 0.000006 17 H 3.006249 4.152330 2.135970 0.116923 1.141631 0.88023913E+01 0.88654744E+02 1.830153 1.753230 -0.918150 2.444720 0.997032 3.559823 10.150092 0.464404 1.309509 -0.703672 0.004420 -0.022411 -0.034501 0.041377 -0.003109 -0.004406 0.008117 -0.017933 -0.006552 -0.010372 -0.004726 0.015098 1.856254 1.538770 -0.130169 -0.205542 1.737085 0.329834 2.292906 -0.000037 18 H 0.986123 3.801085 3.252662 0.102363 1.040988 0.83353508E+01 0.82954064E+02 1.722321 1.706618 -0.917129 2.433795 0.997050 3.644226 10.385875 0.469691 1.310328 -0.702377 -0.022416 0.002048 -0.023659 0.032656 -0.003509 -0.000341 0.008614 0.005731 0.012431 -0.010835 0.000983 0.009852 1.714279 1.978577 0.189150 0.288166 1.534632 0.050423 1.629627 0.000162 19 H 2.163536 3.142881 4.055730 0.085621 1.304822 0.10396860E+02 0.10931685E+03 1.982872 1.887479 -1.306401 2.236486 0.994269 4.047303 11.845023 0.453344 1.284971 -0.706018 0.015534 -0.026252 -0.000765 0.030513 -0.006839 -0.006509 0.007240 -0.015102 0.004907 -0.012208 -0.003320 0.015528 2.021926 1.791630 -0.376744 0.073465 2.475921 -0.423264 1.798228 0.000178 20 H 2.182583 6.224677 1.599008 0.252460 0.622970 0.38601855E+01 0.32727962E+02 1.363466 1.267681 -1.281436 2.321035 0.997884 3.270665 9.557060 0.462756 1.561145 -0.650997 -0.010962 0.004668 -0.027511 0.029980 -0.015578 0.004915 0.002416 -0.026801 0.028491 -0.026138 0.010334 0.015804 1.438742 1.130890 0.023520 -0.027049 1.259477 -0.233387 1.925860 -0.000021 21 H 4.334989 6.191079 19.656152 0.153675 0.864514 0.61001523E+01 0.57086716E+02 1.616822 1.534759 -1.179193 2.345683 0.995865 3.532810 10.304807 0.452002 1.448008 -0.673824 -0.009183 0.032427 0.017416 0.037936 -0.012199 0.001273 0.000979 -0.013019 -0.018156 -0.011287 -0.005567 0.016855 1.657711 1.538673 -0.263383 -0.013261 2.026382 0.230644 1.408076 0.003047 22 H 5.728686 2.023478 18.221084 0.126467 0.990696 0.74842479E+01 0.73369846E+02 1.722183 1.660489 -1.383837 2.213060 0.995158 3.868993 11.375868 0.452253 1.381513 -0.684979 0.009317 -0.028673 -0.012953 0.032813 -0.006543 0.004413 0.009807 -0.010307 -0.010626 -0.014293 0.000728 0.013565 1.749058 1.670281 -0.203534 0.149301 1.999534 0.267245 1.577358 0.002144 23 H 2.107221 3.048198 21.604422 0.108830 1.301817 0.10363373E+02 0.10800337E+03 1.927655 1.850135 -1.328098 2.242901 0.995180 3.726064 10.574709 0.474497 1.238616 -0.718296 0.037597 -0.016961 0.024192 0.047817 -0.010906 0.007082 -0.000285 0.006975 -0.036240 -0.014810 -0.003833 0.018643 1.933184 2.073908 -0.256423 0.385568 1.877165 -0.025127 1.848478 0.004660 24 H 2.038386 1.568386 18.356512 0.114574 0.993245 0.72468284E+01 0.70564761E+02 1.730114 1.638712 -1.334416 2.234596 0.994890 3.892072 11.454238 0.452666 1.389595 -0.683083 0.013460 0.017250 -0.019739 0.029468 -0.005862 -0.002875 0.007897 -0.010646 -0.009948 -0.007635 -0.006074 0.013709 1.756964 1.673998 0.261708 -0.390701 1.822204 -0.332061 1.774689 0.001969 25 H -0.356180 14.544608 18.002497 0.133171 0.974974 0.70217674E+01 0.68108025E+02 1.742959 1.640143 -1.364529 2.241220 0.992833 3.823509 11.378326 0.439548 1.436640 -0.674716 0.012400 -0.004436 -0.033626 0.036113 0.002389 -0.012379 0.002152 -0.018742 0.024964 -0.019497 0.005478 0.014019 1.783020 1.672958 -0.191521 -0.421970 1.705377 0.252939 1.970725 0.002852 26 H -2.318264 13.840590 21.414347 0.153913 0.966080 0.66476768E+01 0.61647316E+02 1.563194 1.469689 -0.796081 2.527922 0.999790 3.012644 7.915999 0.542063 1.218462 -0.725385 -0.015158 -0.017442 0.030528 0.038288 -0.000276 -0.015008 -0.005532 -0.013456 0.010501 -0.019120 0.003545 0.015576 1.591534 1.357995 0.216854 -0.215752 1.771769 -0.369494 1.644837 0.001650 27 H -0.043115 0.849097 21.670949 0.132707 0.982686 0.70176969E+01 0.65434045E+02 1.525527 1.468835 -0.764700 2.527247 0.999819 3.028841 7.771968 0.569789 1.152876 -0.741467 -0.022108 0.011236 0.031241 0.039887 -0.004297 -0.016641 0.000534 -0.019810 0.005397 -0.022630 0.007832 0.014798 1.524693 1.415280 -0.129307 -0.325456 1.434841 0.173755 1.723959 0.002871 28 H 4.349682 0.965161 17.175670 0.100859 1.023980 0.79235933E+01 0.78021598E+02 1.715375 1.673076 -0.876283 2.453732 0.996813 3.641696 10.392096 0.469541 1.324769 -0.699038 0.004168 -0.018289 0.025508 0.031662 -0.003432 0.001095 -0.003208 -0.009502 0.011934 -0.007850 0.000536 0.007314 1.719784 1.517949 0.008363 0.141516 1.747680 -0.252926 1.893724 0.000386 29 H 5.044523 1.653907 15.947309 0.102106 0.991492 0.77774297E+01 0.76369851E+02 1.687529 1.663753 -0.929911 2.424955 0.996854 3.689059 10.577252 0.467356 1.334667 -0.696431 0.023007 0.005685 -0.020412 0.031278 0.000371 -0.002281 0.001414 -0.001663 -0.019767 -0.007318 0.003005 0.004314 1.697528 2.046064 0.077071 -0.263590 1.464187 0.025898 1.582331 0.000404 30 H 3.625489 0.006109 15.146617 0.110256 0.956229 0.70335730E+01 0.67754836E+02 1.684108 1.609288 -1.001152 2.398829 0.995504 3.715666 10.759811 0.460489 1.380774 -0.686432 0.018134 -0.028711 -0.019140 0.038981 -0.008160 0.000440 0.000931 -0.008643 -0.011344 -0.007540 -0.003607 0.011147 1.732825 1.521420 -0.256272 -0.062155 2.123845 0.341995 1.553211 0.000204 31 H 2.421318 0.603226 15.954437 0.082491 1.034880 0.81635597E+01 0.81343511E+02 1.747587 1.711937 -1.134965 2.326128 0.993739 3.889740 11.327620 0.456599 1.346255 -0.693175 -0.031336 -0.003600 0.013393 0.034268 0.000134 -0.004892 -0.008723 0.015988 -0.001685 -0.013886 0.002520 0.011366 1.768621 1.995130 0.240779 -0.326005 1.579651 -0.087837 1.731080 0.000453 32 H 1.516247 2.771783 15.284422 0.076363 1.157745 0.93272714E+01 0.95961733E+02 1.869732 1.818121 -1.247709 2.265375 0.992868 4.057180 11.954599 0.447961 1.328991 -0.696327 -0.022332 -0.013878 0.015353 0.030447 0.007773 -0.008338 -0.001546 0.001137 -0.020174 -0.011774 -0.002026 0.013800 1.892625 2.312063 0.057371 -0.383074 1.607412 -0.008223 1.758400 0.000176 33 H 2.105024 3.483437 14.015670 0.115415 1.156419 0.89499997E+01 0.90570489E+02 1.849390 1.770425 -0.936152 2.434761 0.996785 3.595657 10.296505 0.460871 1.313298 -0.702748 -0.003041 0.021495 -0.035608 0.041704 -0.002291 0.004399 -0.008168 -0.018182 -0.006524 -0.010602 -0.004353 0.014955 1.876338 1.552859 -0.130606 0.208918 1.754050 -0.335678 2.322105 0.000090 34 H 4.125149 3.834682 15.132362 0.097776 1.071362 0.86633155E+01 0.87132505E+02 1.760017 1.742963 -0.957327 2.410862 0.996442 3.726302 10.707502 0.463113 1.314993 -0.701120 0.020824 -0.003816 -0.024229 0.032176 -0.004215 0.000701 -0.008891 0.005528 0.014318 -0.011319 0.000565 0.010754 1.751928 2.024114 0.193811 -0.297719 1.566978 -0.051783 1.664692 0.000650 35 H 2.947737 4.492885 15.935430 0.079079 1.364306 0.11001539E+02 0.11737946E+03 2.042194 1.940523 -1.431057 2.174827 0.993043 4.173758 12.324795 0.447252 1.283558 -0.705861 -0.014349 0.025543 -0.000580 0.029304 -0.007206 0.006718 -0.007741 -0.015866 0.009017 -0.013221 -0.003167 0.016388 2.083859 1.840488 -0.392090 -0.075522 2.560444 0.442755 1.850644 0.000882 36 H 2.928690 1.411090 13.478708 0.253949 0.619817 0.38364542E+01 0.32487559E+02 1.360890 1.265361 -1.283555 2.321086 0.997897 3.264065 9.542486 0.462156 1.565057 -0.650371 0.011103 -0.004882 -0.027363 0.029931 -0.015629 -0.004982 -0.002462 -0.026629 0.028200 -0.026101 0.010266 0.015835 1.435900 1.128828 0.023478 0.026943 1.257347 0.233312 1.921524 -0.000016 37 H 3.023061 13.826846 15.982948 0.153675 0.864525 0.61002550E+01 0.57087938E+02 1.616837 1.534772 -1.179214 2.345671 0.995865 3.532847 10.304951 0.452000 1.448009 -0.673823 -0.009183 0.032427 -0.017416 0.037937 -0.012200 -0.001274 -0.000980 -0.013019 -0.018156 -0.011289 -0.005567 0.016855 1.657726 1.538687 -0.263387 0.013260 2.026402 -0.230647 1.408089 0.003049 38 H 4.416759 9.659245 17.418016 0.126467 0.990699 0.74842752E+01 0.73370172E+02 1.722185 1.660491 -1.383841 2.213057 0.995158 3.868999 11.375886 0.452253 1.381512 -0.684979 0.009318 -0.028673 0.012953 0.032814 -0.006544 -0.004413 -0.009807 -0.010307 -0.010626 -0.014294 0.000729 0.013565 1.749060 1.670284 -0.203535 -0.149300 1.999537 -0.267245 1.577359 0.002144 39 H 0.795294 10.683964 14.034678 0.108830 1.301829 0.10363492E+02 0.10800490E+03 1.927664 1.850142 -1.328112 2.242892 0.995180 3.726085 10.574773 0.474497 1.238612 -0.718296 0.037598 -0.016961 -0.024192 0.047818 -0.010907 -0.007083 0.000285 0.006974 -0.036241 -0.014811 -0.003833 0.018644 1.933192 2.073918 -0.256425 -0.385570 1.877172 0.025128 1.848486 0.004666 40 H 0.726458 9.204153 17.282588 0.114574 0.993244 0.72468200E+01 0.70564661E+02 1.730114 1.638711 -1.334412 2.234598 0.994890 3.892069 11.454229 0.452666 1.389596 -0.683083 0.013460 0.017250 0.019738 0.029468 -0.005862 0.002875 -0.007896 -0.010646 -0.009948 -0.007635 -0.006074 0.013709 1.756963 1.673997 0.261708 0.390700 1.822204 0.332061 1.774688 0.001969 41 H 0.955748 6.908842 17.636603 0.133171 0.974969 0.70217220E+01 0.68107456E+02 1.742952 1.640136 -1.364518 2.241226 0.992833 3.823492 11.378255 0.439549 1.436639 -0.674716 0.012400 -0.004436 0.033626 0.036113 0.002389 0.012378 -0.002152 -0.018741 0.024964 -0.019496 0.005478 0.014018 1.783013 1.672952 -0.191520 0.421968 1.705370 -0.252938 1.970718 0.002852 42 H -1.006337 6.204824 14.224753 0.153912 0.966078 0.66476595E+01 0.61647085E+02 1.563189 1.469685 -0.796079 2.527923 0.999790 3.012639 7.915969 0.542065 1.218458 -0.725386 -0.015158 -0.017442 -0.030528 0.038288 -0.000276 0.015008 0.005532 -0.013456 0.010501 -0.019120 0.003544 0.015575 1.591529 1.357992 0.216853 0.215751 1.771764 0.369493 1.644832 0.001658 43 H -1.355043 8.484864 13.968151 0.132707 0.982685 0.70176905E+01 0.65433957E+02 1.525524 1.468833 -0.764699 2.527248 0.999819 3.028839 7.771956 0.569790 1.152875 -0.741468 -0.022107 0.011236 -0.031240 0.039887 -0.004297 0.016641 -0.000534 -0.019809 0.005397 -0.022629 0.007831 0.014798 1.524691 1.415279 -0.129307 0.325455 1.434839 -0.173755 1.723956 0.002880 44 H 3.037754 8.600927 18.463430 0.100859 1.023980 0.79235908E+01 0.78021573E+02 1.715375 1.673076 -0.876285 2.453731 0.996813 3.641694 10.392093 0.469540 1.324770 -0.699038 0.004168 -0.018289 -0.025508 0.031662 -0.003432 -0.001095 0.003208 -0.009502 0.011933 -0.007850 0.000536 0.007314 1.719785 1.517950 0.008364 -0.141516 1.747681 0.252926 1.893724 0.000385 45 H 3.732596 9.289674 19.691791 0.102106 0.991492 0.77774292E+01 0.76369838E+02 1.687529 1.663753 -0.929910 2.424956 0.996854 3.689057 10.577243 0.467356 1.334666 -0.696431 0.023007 0.005685 0.020412 0.031278 0.000371 0.002281 -0.001414 -0.001663 -0.019768 -0.007318 0.003005 0.004314 1.697527 2.046063 0.077071 0.263590 1.464187 -0.025898 1.582331 0.000402 46 H 2.313562 7.641875 20.492483 0.110255 0.956229 0.70335686E+01 0.67754775E+02 1.684108 1.609287 -1.001149 2.398830 0.995504 3.715662 10.759794 0.460489 1.380774 -0.686432 0.018134 -0.028711 0.019140 0.038981 -0.008160 -0.000440 -0.000931 -0.008643 -0.011344 -0.007540 -0.003607 0.011147 1.732825 1.521419 -0.256272 0.062155 2.123844 -0.341995 1.553211 0.000202 47 H 1.109390 8.238992 19.684663 0.082491 1.034878 0.81635356E+01 0.81343206E+02 1.747584 1.711935 -1.134961 2.326131 0.993739 3.889732 11.327590 0.456600 1.346255 -0.693175 -0.031336 -0.003600 -0.013393 0.034268 0.000134 0.004892 0.008723 0.015988 -0.001686 -0.013886 0.002520 0.011366 1.768618 1.995127 0.240778 0.326004 1.579649 0.087837 1.731078 0.000452 48 H 0.204319 10.407550 20.354678 0.076363 1.157745 0.93272696E+01 0.95961708E+02 1.869732 1.818121 -1.247709 2.265375 0.992868 4.057179 11.954595 0.447961 1.328991 -0.696327 -0.022332 -0.013878 -0.015353 0.030447 0.007773 0.008338 0.001546 0.001137 -0.020174 -0.011774 -0.002026 0.013800 1.892625 2.312064 0.057370 0.383074 1.607412 0.008222 1.758400 0.000173 49 H 0.793096 11.119203 21.623430 0.115415 1.156419 0.89500023E+01 0.90570524E+02 1.849390 1.770425 -0.936153 2.434760 0.996785 3.595659 10.296512 0.460871 1.313298 -0.702748 -0.003042 0.021495 0.035608 0.041704 -0.002291 -0.004399 0.008168 -0.018182 -0.006524 -0.010602 -0.004353 0.014955 1.876338 1.552859 -0.130606 -0.208918 1.754050 0.335678 2.322105 0.000085 50 H 2.813222 11.470448 20.506738 0.097776 1.071364 0.86633333E+01 0.87132739E+02 1.760020 1.742965 -0.957331 2.410860 0.996442 3.726307 10.707524 0.463112 1.314994 -0.701120 0.020824 -0.003816 0.024229 0.032176 -0.004215 -0.000701 0.008891 0.005528 0.014318 -0.011319 0.000565 0.010754 1.751930 2.024117 0.193810 0.297719 1.566979 0.051783 1.664694 0.000647 51 H 1.635809 12.128652 19.703670 0.079080 1.364309 0.11001572E+02 0.11737991E+03 2.042197 1.940525 -1.431064 2.174824 0.993043 4.173766 12.324826 0.447252 1.283557 -0.705861 -0.014350 0.025543 0.000581 0.029304 -0.007206 -0.006718 0.007741 -0.015867 0.009018 -0.013221 -0.003167 0.016388 2.083862 1.840491 -0.392091 0.075522 2.560447 -0.442756 1.850647 0.000880 52 H 1.616762 9.046856 22.160392 0.253949 0.619816 0.38364505E+01 0.32487521E+02 1.360890 1.265360 -1.283555 2.321086 0.997897 3.264064 9.542483 0.462156 1.565057 -0.650371 0.011103 -0.004882 0.027363 0.029931 -0.015629 0.004982 0.002462 -0.026629 0.028200 -0.026101 0.010266 0.015835 1.435900 1.128828 0.023478 -0.026944 1.257347 -0.233312 1.921524 -0.000017 53 H -0.535644 9.080454 4.103248 0.154646 0.856622 0.60228016E+01 0.56144607E+02 1.603489 1.522400 -1.157927 2.357056 0.996269 3.496488 10.156202 0.455309 1.443079 -0.674863 0.008409 -0.032728 -0.016485 0.037598 -0.011696 0.000103 0.000588 -0.012695 -0.017403 -0.010440 -0.005778 0.016217 1.643717 1.525236 -0.261340 -0.014227 2.009211 0.228770 1.396704 0.001815 54 H -1.929341 13.248055 5.538316 0.127507 0.978943 0.73592407E+01 0.71788787E+02 1.704792 1.643750 -1.357936 2.227041 0.995426 3.821216 11.180974 0.456050 1.376797 -0.686065 -0.010235 0.027816 0.013975 0.032769 -0.006038 0.003658 0.008948 -0.010144 -0.011132 -0.012920 0.000075 0.012845 1.731408 1.651245 -0.201034 0.145483 1.981534 0.264431 1.561446 0.001033 55 H 1.692124 12.223335 2.154978 0.110481 1.276606 0.10103648E+02 0.10460812E+03 1.903145 1.827428 -1.301241 2.258065 0.995557 3.676446 10.392434 0.477293 1.239463 -0.718327 -0.037319 0.017332 -0.023962 0.047616 -0.010217 0.005928 -0.001315 0.006924 -0.034788 -0.013322 -0.004339 0.017661 1.908414 2.046386 -0.252699 0.378193 1.853640 -0.025916 1.825214 0.002629 56 H 1.760959 13.703147 5.402888 0.114913 0.986153 0.71752845E+01 0.69694068E+02 1.723134 1.631594 -1.326951 2.240538 0.994882 3.867826 11.368184 0.453245 1.391286 -0.682884 -0.013078 -0.017393 0.019611 0.029294 -0.006008 -0.001285 0.007614 -0.007979 -0.007119 -0.008281 -0.003886 0.012167 1.750683 1.666321 0.260546 -0.388348 1.816819 -0.331771 1.768910 0.000137 57 H 4.155525 0.726925 5.756903 0.134643 0.952534 0.68228165E+01 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8.167056 0.161570 33.515335 0.38224005E+03 0.86807721E+04 9.162972 6.624376 -0.080964 1.997585 0.999361 25.543147 71.603060 0.626468 0.430512 -1.057947 0.010813 -0.059772 0.004144 0.060884 -0.011868 -0.008982 -0.014481 -0.082144 -0.063611 -0.039432 -0.016188 0.055621 11.016805 6.801075 -2.271260 2.538417 17.808970 -1.394628 8.440368 0.000039 80 C 3.774273 8.878869 7.840602 0.312940 27.094585 0.34415522E+03 0.76328920E+04 7.986416 6.370323 0.103122 2.051884 0.999587 24.675085 68.927340 0.624556 0.442181 -1.048219 -0.012890 0.083293 -0.006446 0.084530 -0.017214 0.001822 -0.008628 -0.114074 -0.092572 -0.044172 -0.031561 0.075733 8.782751 5.962094 -0.709245 2.518536 12.555387 -0.065780 7.830773 0.000221 81 C 3.440445 6.672133 7.080301 -0.135818 33.782810 0.45119201E+03 0.10780653E+05 9.259331 7.234513 -0.115534 1.942070 0.997973 30.009588 88.959872 0.589297 0.434999 -1.045401 -0.006742 0.049383 -0.016491 0.052499 0.005469 -0.018795 0.013572 0.012804 -0.016312 -0.027106 0.004636 0.022469 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0.003777 0.050456 11.196542 8.111097 1.470900 -1.986246 14.992011 -2.989819 10.486519 -0.000235 166 O 2.410753 3.120890 11.487195 -0.557542 31.020571 0.49392978E+03 0.11639153E+05 7.810703 6.876314 0.601729 2.237857 0.997317 27.669198 72.298963 0.724057 0.358986 -1.137599 0.004333 -0.020204 -0.005323 0.021338 -0.036119 0.042499 0.041935 0.072740 0.136481 -0.096032 0.019245 0.076786 8.362615 7.144445 -1.245255 -2.888543 7.075045 1.264654 10.868355 -0.001141 167 O 5.402758 0.970811 9.397793 -0.481583 38.161381 0.58595837E+03 0.14438288E+05 9.138101 7.642179 -0.006634 2.057934 0.995495 27.480445 73.893684 0.665056 0.373765 -1.124000 -0.026634 0.073565 0.003333 0.078309 0.018638 0.050049 -0.012406 -0.083659 -0.041762 -0.079405 0.026572 0.052833 10.191870 7.269614 0.011267 -0.449170 14.409468 -4.148032 8.896527 0.020036 168 O 2.153063 6.590888 22.823992 -0.584317 42.874525 0.69353869E+03 0.17815437E+05 9.860406 8.250591 -0.179365 1.987596 0.993501 28.934345 79.305534 0.647813 0.368070 -1.128905 0.004559 -0.025536 -0.009009 0.027460 0.010414 -0.026287 0.017873 -0.064047 -0.083278 -0.053854 0.003535 0.050319 11.209257 8.123035 1.479143 1.993018 15.005457 3.000494 10.499280 0.000077 169 O 2.700519 4.514876 23.366895 -0.553227 30.804135 0.48972297E+03 0.11514277E+05 7.771950 6.845270 0.606171 2.240995 0.997313 27.573381 71.945847 0.726036 0.358808 -1.137848 -0.004810 0.018562 -0.004059 0.019600 -0.036750 -0.042267 -0.042371 0.073052 0.135714 -0.096671 0.020185 0.076487 8.319167 7.113388 -1.238012 2.876769 7.034926 -1.256498 10.809188 -0.001335 170 O -0.291486 6.664955 21.277493 -0.486426 38.516355 0.59200341E+03 0.14627516E+05 9.200056 7.684423 -0.013790 2.053523 0.995481 27.605975 74.380088 0.662720 0.374050 -1.123571 0.026220 -0.076891 0.004850 0.081383 0.018851 -0.048357 0.014251 -0.082390 -0.047655 -0.078078 0.024517 0.053562 10.269538 7.317723 0.027538 0.463436 14.528230 4.195704 8.962661 0.029447 171 O 0.841136 14.226655 12.815108 -0.584316 42.874535 0.69353923E+03 0.17815454E+05 9.860408 8.250594 -0.179366 1.987595 0.993501 28.934344 79.305539 0.647813 0.368070 -1.128905 0.004559 -0.025536 0.009009 0.027460 0.010414 0.026287 -0.017873 -0.064047 -0.083278 -0.053854 0.003535 0.050319 11.209259 8.123041 1.479145 -1.993021 15.005449 -3.000497 10.499288 0.000081 172 O 1.388592 12.150643 12.272205 -0.553227 30.804167 0.48972336E+03 0.11514289E+05 7.771958 6.845274 0.606168 2.240994 0.997313 27.573387 71.945892 0.726035 0.358808 -1.137848 -0.004810 0.018562 0.004059 0.019600 -0.036751 0.042267 0.042371 0.073052 0.135713 -0.096671 0.020185 0.076486 8.319178 7.113401 -1.238013 -2.876780 7.034926 1.256500 10.809209 -0.001320 173 O -1.603413 14.300722 14.361607 -0.486425 38.516621 0.59200810E+03 0.14627662E+05 9.200101 7.684455 -0.013799 2.053519 0.995481 27.606072 74.380458 0.662718 0.374050 -1.123571 0.026220 -0.076894 -0.004849 0.081386 0.018850 0.048354 -0.014252 -0.082390 -0.047659 -0.078076 0.024514 0.053562 10.269591 7.317756 0.027549 -0.463445 14.528304 -4.195738 8.962713 0.029455 174 O 1.646282 8.680645 0.935408 -0.581781 42.792337 0.69192909E+03 0.17764822E+05 9.850806 8.243830 -0.185034 1.986465 0.993479 28.900448 79.207320 0.647708 0.368322 -1.128645 -0.004995 0.023909 0.009660 0.026266 0.010065 -0.026741 0.017737 -0.064625 -0.083107 -0.054233 0.003776 0.050456 11.196542 8.111094 1.470902 1.986246 14.992017 2.989820 10.486515 -0.000237 175 O 1.098826 10.756657 0.392505 -0.557542 31.020689 0.49393227E+03 0.11639227E+05 7.810728 6.876336 0.601723 2.237855 0.997317 27.669225 72.299110 0.724055 0.358986 -1.137598 0.004333 -0.020204 0.005323 0.021338 -0.036119 -0.042499 -0.041934 0.072740 0.136481 -0.096032 0.019245 0.076787 8.362644 7.144469 -1.245258 2.888556 7.075066 -1.264658 10.868399 -0.001154 176 O 4.090831 8.606578 2.481907 -0.481582 38.161435 0.58595934E+03 0.14438319E+05 9.138111 7.642188 -0.006642 2.057931 0.995495 27.480471 73.893796 0.665055 0.373765 -1.124000 -0.026635 0.073566 -0.003333 0.078310 0.018637 -0.050047 0.012406 -0.083659 -0.041764 -0.079403 0.026570 0.052833 10.191880 7.269624 0.011262 0.449169 14.409481 4.148036 8.896535 0.020029 177 F 2.325046 2.393507 6.088584 0.074427 12.434473 0.15675001E+03 0.27114073E+04 4.045079 3.708377 1.468421 2.800033 0.999505 16.405879 34.155776 1.076285 0.328997 -1.188817 -0.129715 0.069078 0.049466 0.155063 -0.060121 -0.049702 0.010265 0.090200 -0.105578 -0.067436 -0.042060 0.109496 4.276327 5.586584 -1.311283 -0.872406 3.815528 0.194898 3.426870 -0.310294 178 F 3.596636 10.208104 7.664545 -0.150467 16.194508 0.21293165E+03 0.39825856E+04 4.888261 4.353001 1.364071 2.719281 0.998434 18.247307 39.705627 0.981324 0.333710 -1.182745 0.011189 -0.081828 0.011847 0.083435 -0.025712 -0.008517 -0.021773 -0.161867 -0.171315 -0.069696 -0.046149 0.115845 5.279458 4.092346 -0.800287 0.005774 8.329844 -0.442127 3.416183 0.000132 179 F 2.786226 5.242259 17.968284 0.069007 12.783538 0.16205549E+03 0.28278732E+04 4.132868 3.780284 1.423023 2.779437 0.999447 16.531399 34.619085 1.061435 0.330686 -1.186763 0.133576 -0.069535 0.055043 0.160335 -0.059068 0.047577 -0.008134 0.084771 -0.103400 -0.066696 -0.038555 0.105250 4.376253 5.726700 -1.358907 0.900114 3.906505 -0.202493 3.495554 -0.308905 180 F -1.109218 12.699196 19.544245 0.068130 12.601647 0.15660743E+03 0.27067644E+04 4.094752 3.702593 1.530564 2.828708 0.998880 16.371133 34.005670 1.079536 0.328270 -1.190161 -0.017512 0.135276 0.017282 0.137495 -0.024508 0.003382 0.018809 -0.153873 -0.151217 -0.060385 -0.047627 0.108012 4.379264 3.481403 -0.617988 -0.002053 6.729304 0.342247 2.927087 -0.310280 181 F 1.474299 12.878026 17.670816 0.069008 12.783587 0.16205624E+03 0.28278897E+04 4.132881 3.780295 1.423010 2.779432 0.999447 16.531409 34.619137 1.061433 0.330687 -1.186762 0.133576 -0.069536 -0.055044 0.160336 -0.059067 -0.047577 0.008133 0.084771 -0.103400 -0.066696 -0.038554 0.105250 4.376268 5.726723 -1.358913 -0.900120 3.906515 0.202495 3.495566 -0.308905 182 F 0.202709 5.063429 16.094855 0.068131 12.601579 0.15660643E+03 0.27067425E+04 4.094735 3.702579 1.530581 2.828714 0.998880 16.371113 34.005586 1.079539 0.328269 -1.190161 -0.017512 0.135276 -0.017282 0.137495 -0.024508 -0.003382 -0.018810 -0.153873 -0.151217 -0.060385 -0.047626 0.108012 4.379245 3.481388 -0.617981 0.002052 6.729271 -0.342244 2.927076 -0.310279 183 F 1.013119 10.029274 5.791116 0.074430 12.434468 0.15674990E+03 0.27114049E+04 4.045079 3.708377 1.468414 2.800031 0.999505 16.405866 34.155751 1.076285 0.328997 -1.188817 -0.129710 0.069073 -0.049466 0.155057 -0.060120 0.049702 -0.010265 0.090200 -0.105577 -0.067436 -0.042059 0.109496 4.276328 5.586585 -1.311284 0.872406 3.815527 -0.194898 3.426870 -0.310299 184 F 4.908563 2.572337 4.215155 -0.150467 16.194484 0.21293116E+03 0.39825741E+04 4.888255 4.352995 1.364075 2.719282 0.998434 18.247299 39.705594 0.981325 0.333709 -1.182746 0.011190 -0.081828 -0.011847 0.083435 -0.025712 0.008517 0.021773 -0.161867 -0.171315 -0.069696 -0.046149 0.115845 5.279451 4.092342 -0.800290 -0.005775 8.329834 0.442126 3.416179 0.000130 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is -0.343121 The total net atomic charge of the unit cell is -0.000000 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= 19496 The rms potential error without charges in kcal/mol is= 6.62832 The rms potential error with partial charges in kcal/mol is= 1.15037 The RRMSE value at monopole order= 0.17355 The rms potential error with partial charges and cloud penetration in kcal/mol is= 1.16802 The RRMSE value at monopole order with cloud penetration is= 0.17622 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.26889 The RRMSE value at dipole order= 0.04057 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.25801 The RRMSE value at dipole order with cloud penetration= 0.03893 ****************************************************** 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.