88 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 10.077700 0.000000 0.000000 }, { 1.650669 10.876658 0.000000 }, { 3.375171 3.953475 14.131544 }] Ni 7.304404 5.904316 7.174302 0.957606 Ni 9.370664 7.115122 9.538934 1.012431 Ni 7.799136 8.925817 6.957242 0.957605 Ni 5.732876 7.715011 4.592610 1.012487 H 9.576517 12.665487 8.233038 0.138600 H 12.009621 10.148678 10.313201 0.133866 H 10.979796 3.261562 10.453103 0.148516 H 13.492730 10.083852 11.659937 0.085123 H 4.782122 10.486772 10.915205 0.105032 H 5.386323 11.752479 12.916231 0.100398 H 5.337937 10.164062 13.163533 0.089732 H 8.780706 7.553859 1.500770 0.151078 H 11.247104 8.071508 4.684607 0.142203 H 2.726634 7.350426 0.999100 0.141519 H 7.976974 5.774950 4.694499 0.435846 H 8.560394 6.009723 6.062432 0.382807 H 5.527023 2.164646 5.898506 0.138601 H 3.093919 4.681455 3.818343 0.133868 H 4.123744 11.568571 3.678441 0.148522 H 1.610810 4.746281 2.471607 0.085122 H 10.321418 4.343361 3.216339 0.105032 H 9.717217 3.077654 1.215313 0.100387 H 9.765603 4.666071 0.968011 0.089729 H 6.322834 7.276274 12.630774 0.151064 H 3.856436 6.758625 9.446937 0.142199 H 12.376906 7.479707 13.132444 0.141507 H 7.126566 9.055183 9.437045 0.435843 H 6.543146 8.820410 8.069112 0.382807 C 8.963413 4.140733 8.938060 0.602472 C 9.374993 2.743870 9.306328 0.010393 C 10.303756 12.529754 8.828682 -0.143949 C 10.647401 11.243335 9.222387 0.023536 C 9.796060 10.085831 8.809463 0.603994 C 11.766970 11.028868 10.049789 -0.239474 C 12.512319 12.122456 10.475290 0.285533 C 12.133015 13.398191 10.128925 -0.203410 C 4.123897 10.771264 11.597758 -0.024497 C 4.795190 10.958442 12.931635 -0.029627 C 10.753567 7.431896 1.049267 0.268543 C 9.655054 7.607586 1.867766 -0.219403 C 9.820856 7.864212 3.232167 0.004173 C 8.643267 8.077270 4.122030 0.585280 C 11.119960 7.909812 3.756730 -0.142042 C 2.132878 7.724195 2.941622 0.009093 C 3.510585 7.752978 3.530484 0.535263 C 1.973167 7.478961 1.563514 -0.249940 C 6.140127 10.689400 5.193484 0.602477 C 5.728547 12.086263 4.825216 0.010392 C 4.799784 2.300379 5.302862 -0.143949 C 4.456139 3.586798 4.909157 0.023536 C 5.307480 4.744302 5.322081 0.604001 C 3.336570 3.801265 4.081755 -0.239474 C 2.591221 2.707677 3.656254 0.285534 C 2.970525 1.431942 4.002619 -0.203416 C 10.979643 4.058869 2.533786 -0.024498 C 10.308350 3.871691 1.199909 -0.029623 C 4.349973 7.398237 13.082277 0.268539 C 5.448486 7.222547 12.263778 -0.219396 C 5.282684 6.965921 10.899377 0.004172 C 6.460273 6.752863 10.009514 0.585276 C 3.983580 6.920321 10.374814 -0.142042 C 12.970662 7.105938 11.189922 0.009087 C 11.592955 7.077155 10.601060 0.535255 C 13.130373 7.351172 12.568030 -0.249935 O 9.401610 5.079175 9.663150 -0.509894 O 8.215367 4.252694 7.933590 -0.466102 O 9.312990 10.128656 7.634849 -0.450667 O 9.607510 9.185944 9.658345 -0.527520 O 13.637010 12.050825 11.253796 -0.197087 O 13.829509 11.135186 13.862762 -0.203237 O 8.858505 8.683663 5.205637 -0.484572 O 7.535231 7.612774 3.725640 -0.521839 O 3.624738 7.775866 4.804301 -0.453079 O 4.533206 7.730135 2.791404 -0.434060 O 8.760240 7.232872 7.651242 -0.702699 O 8.385136 5.425922 5.408707 -0.749943 O 5.701930 9.750958 4.468394 -0.509915 O 6.888173 10.577439 6.197954 -0.466096 O 5.790550 4.701477 6.496695 -0.450671 O 5.496030 5.644189 4.473199 -0.527540 O 1.466530 2.779308 2.877748 -0.197087 O 1.274031 3.694947 0.268782 -0.203239 O 6.245035 6.146470 8.925907 -0.484569 O 7.568309 7.217359 10.405904 -0.521811 O 11.478802 7.054267 9.327243 -0.453053 O 10.570334 7.099998 11.340140 -0.434054 O 6.343300 7.597261 6.480302 -0.702715 O 6.718404 9.404211 8.722837 -0.749951 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 Ni 7.304404 5.904316 7.174302 0.957606 81.891468 0.16212718E+04 0.49310091E+05 15.358646 13.141439 0.340188 2.023295 0.993721 43.099458 111.555652 0.504156 0.399449 -1.155093 -0.045625 -0.019118 0.013576 0.051297 -0.010654 -0.023692 0.009322 -0.000842 -0.180752 -0.066550 0.020515 0.046034 17.924305 16.040123 -0.298971 1.157345 18.491514 0.134160 19.241277 1.152257 2 Ni 9.370664 7.115122 9.538934 1.012431 104.224765 0.19061605E+04 0.59771100E+05 16.547005 13.041612 0.542737 2.094755 0.994849 41.874077 106.528641 0.583768 0.334606 -1.219475 0.013454 0.009571 0.014104 0.021715 -0.001605 -0.015582 -0.002625 -0.024068 0.199833 -0.047612 -0.021191 0.068803 20.805815 27.193609 1.917543 5.323710 21.325636 -0.713047 13.898198 -1.045171 3 Ni 7.799136 8.925817 6.957242 0.957605 81.891544 0.16212729E+04 0.49310132E+05 15.358656 13.141443 0.340196 2.023297 0.993721 43.099486 111.555738 0.504156 0.399449 -1.155093 0.045626 0.019119 -0.013573 0.051298 -0.010649 -0.023693 0.009320 -0.000841 -0.180757 -0.066552 0.020521 0.046031 17.924322 16.040135 -0.298979 1.157318 18.491516 0.134167 19.241314 1.152165 4 Ni 5.732876 7.715011 4.592610 1.012487 104.224209 0.19061435E+04 0.59770254E+05 16.546726 13.041374 0.542791 2.094777 0.994849 41.874053 106.527265 0.583787 0.334597 -1.219487 -0.013453 -0.009569 -0.014104 0.021713 -0.001604 -0.015569 -0.002626 -0.024058 0.199922 -0.047617 -0.021211 0.068828 20.805497 27.193208 1.917520 5.323553 21.325368 -0.713037 13.897915 -1.045573 5 H 9.576517 12.665487 8.233038 0.138600 1.066701 0.78017710E+01 0.75651601E+02 1.683451 1.601723 -1.131414 2.354367 0.997120 3.348117 9.132323 0.512234 1.233141 -0.719894 -0.031613 0.006357 -0.029094 0.043431 -0.001198 0.012138 -0.002036 0.016991 -0.002992 -0.009778 -0.007526 0.017304 1.706730 1.826973 -0.065132 0.430211 1.652814 -0.092831 1.640404 0.000008 6 H 12.009621 10.148678 10.313201 0.133866 1.043468 0.76273475E+01 0.74670583E+02 1.749202 1.650034 -1.283425 2.277561 0.994181 3.675765 10.587226 0.467398 1.338578 -0.694632 0.004628 -0.034572 0.007379 0.035653 -0.000605 0.003865 -0.001336 -0.013375 -0.013406 -0.008341 -0.000789 0.009130 1.800402 1.648730 -0.211666 0.276967 2.240718 -0.238411 1.511758 0.000021 7 H 10.979796 3.261562 10.453103 0.148516 1.101352 0.80640965E+01 0.78782020E+02 1.724692 1.632391 -1.071012 2.393053 0.997574 3.288720 8.980625 0.505954 1.239150 -0.719590 0.019829 0.030814 0.013678 0.039113 0.010470 0.005405 0.004709 -0.005308 -0.009648 -0.009644 -0.005476 0.015120 1.757182 1.635887 0.282022 0.206462 2.182551 0.132845 1.453108 -0.000089 8 H 13.492730 10.083852 11.659937 0.085123 1.233858 0.10174258E+02 0.10683015E+03 1.938408 1.886511 -1.458958 2.172266 0.991400 4.142502 12.276429 0.444701 1.311738 -0.699554 -0.029221 -0.021172 0.004940 0.036421 0.004105 0.001637 -0.002606 0.012812 -0.025700 -0.009927 -0.002000 0.011927 1.961891 2.011645 0.326335 0.197649 2.104739 -0.047537 1.769288 -0.000051 9 H 4.782122 10.486772 10.915205 0.105032 1.061452 0.79254205E+01 0.76984033E+02 1.675735 1.608256 -0.648929 2.560105 0.999752 3.377658 9.154977 0.515238 1.223826 -0.722846 0.029647 -0.006182 -0.028779 0.041778 -0.002291 -0.005364 -0.004021 0.011875 0.010636 -0.010122 0.000814 0.009307 1.719554 1.803164 -0.230220 -0.449225 1.464508 0.198548 1.890991 0.000079 10 H 5.386323 11.752479 12.916231 0.100398 1.276884 0.10115762E+02 0.10277292E+03 1.794293 1.740007 -0.770044 2.501250 0.998936 3.348461 8.806381 0.537145 1.122367 -0.750644 0.019399 0.034272 -0.004018 0.039586 0.005215 -0.009192 0.006430 -0.001580 -0.006030 -0.014386 0.005979 0.008407 1.800505 1.738399 0.406680 0.024558 1.977682 -0.042792 1.685435 -0.000021 11 H 5.337937 10.164062 13.163533 0.089732 1.325514 0.10719642E+02 0.11198224E+03 1.915340 1.848610 -1.199123 2.298062 0.994233 3.718572 10.358494 0.490451 1.195479 -0.729103 0.020959 -0.029884 0.008614 0.037504 -0.008525 -0.004397 -0.004947 0.010054 -0.001719 -0.013006 0.002613 0.010393 1.939532 1.741895 -0.415340 0.129636 2.274330 -0.124074 1.802372 -0.000005 12 H 8.780706 7.553859 1.500770 0.151078 1.096253 0.81657145E+01 0.79386968E+02 1.670054 1.606543 -1.081296 2.389863 0.997434 3.170697 8.414378 0.531532 1.185282 -0.733477 -0.038718 0.000277 -0.015544 0.041722 -0.000508 0.009625 0.002327 0.021433 -0.006282 -0.011013 -0.005696 0.016708 1.676661 2.052354 -0.031856 0.132652 1.340320 0.042077 1.637310 -0.000054 13 H 11.247104 8.071508 4.684607 0.142203 1.057062 0.78489549E+01 0.76383621E+02 1.689397 1.620299 -1.156089 2.347501 0.996897 3.351386 9.220521 0.501774 1.254324 -0.715337 0.005804 0.009253 0.043956 0.045293 0.003114 0.001564 0.002784 0.000900 0.051166 -0.011717 -0.005773 0.017490 1.711823 1.627862 -0.004360 0.011303 1.376067 0.185554 2.131540 -0.000123 14 H 2.726634 7.350426 0.999100 0.141519 1.173909 0.90043397E+01 0.90370030E+02 1.786951 1.715046 -1.319702 2.265658 0.995331 3.458125 9.551676 0.498199 1.224985 -0.722114 0.033783 -0.003970 -0.019084 0.039003 -0.003705 -0.010247 0.003744 0.020788 0.009234 -0.012921 -0.004614 0.017536 1.806521 1.962279 -0.024915 -0.227986 1.419143 0.105134 2.038142 -0.000036 15 H 7.976974 5.774950 4.694499 0.435846 0.484889 0.30796354E+01 0.24712922E+02 1.178009 1.153511 -1.624289 2.279343 0.997646 2.453965 7.009841 0.471092 1.620226 -0.644027 -0.004980 -0.012184 -0.024706 0.027993 0.002758 0.006374 0.009816 -0.011900 0.027624 -0.012433 -0.005081 0.017514 1.186301 1.112445 -0.030752 0.120924 1.070970 -0.122124 1.375486 0.000416 16 H 8.560394 6.009723 6.062432 0.382807 0.578722 0.37733246E+01 0.31793591E+02 1.289881 1.243057 -1.758275 2.154734 0.995743 2.910854 8.465022 0.473371 1.535638 -0.654021 0.022201 0.001811 0.010473 0.024614 0.002081 0.010173 -0.001463 0.000750 -0.021904 -0.013600 0.003428 0.010171 1.315831 1.121801 0.055211 0.012516 1.240687 0.231058 1.585005 0.000215 17 H 5.527023 2.164646 5.898506 0.138601 1.066703 0.78017929E+01 0.75651892E+02 1.683455 1.601726 -1.131407 2.354369 0.997120 3.348125 9.132359 0.512233 1.233143 -0.719893 0.031613 -0.006357 0.029093 0.043430 -0.001198 0.012138 -0.002036 0.016991 -0.002992 -0.009778 -0.007526 0.017304 1.706734 1.826976 -0.065132 0.430211 1.652818 -0.092831 1.640407 0.000009 18 H 3.093919 4.681455 3.818343 0.133868 1.043474 0.76274103E+01 0.74671376E+02 1.749210 1.650042 -1.283429 2.277558 0.994181 3.675785 10.587308 0.467396 1.338579 -0.694632 -0.004627 0.034572 -0.007379 0.035653 -0.000605 0.003865 -0.001336 -0.013375 -0.013407 -0.008342 -0.000789 0.009131 1.800411 1.648738 -0.211667 0.276969 2.240729 -0.238412 1.511764 0.000023 19 H 4.123744 11.568571 3.678441 0.148522 1.101353 0.80641094E+01 0.78782133E+02 1.724686 1.632386 -1.071020 2.393047 0.997574 3.288727 8.980627 0.505958 1.239141 -0.719591 -0.019829 -0.030814 -0.013678 0.039112 0.010470 0.005405 0.004709 -0.005307 -0.009647 -0.009644 -0.005476 0.015120 1.757176 1.635882 0.282019 0.206460 2.182542 0.132843 1.453104 -0.000082 20 H 1.610810 4.746281 2.471607 0.085122 1.233860 0.10174282E+02 0.10683049E+03 1.938412 1.886515 -1.458961 2.172264 0.991400 4.142509 12.276465 0.444700 1.311740 -0.699553 0.029221 0.021172 -0.004940 0.036421 0.004105 0.001637 -0.002606 0.012811 -0.025701 -0.009927 -0.002000 0.011927 1.961896 2.011651 0.326337 0.197650 2.104744 -0.047537 1.769291 -0.000049 21 H 10.321418 4.343361 3.216339 0.105032 1.061453 0.79254283E+01 0.76984162E+02 1.675738 1.608260 -0.648930 2.560104 0.999752 3.377662 9.155004 0.515236 1.223830 -0.722845 -0.029647 0.006182 0.028779 0.041778 -0.002291 -0.005364 -0.004021 0.011875 0.010636 -0.010122 0.000814 0.009307 1.719557 1.803167 -0.230221 -0.449226 1.464511 0.198549 1.890993 0.000084 22 H 9.717217 3.077654 1.215313 0.100387 1.276942 0.10116367E+02 0.10278092E+03 1.794376 1.740083 -0.770058 2.501243 0.998936 3.348527 8.806723 0.537120 1.122398 -0.750637 -0.019400 -0.034272 0.004018 0.039586 0.005214 -0.009192 0.006430 -0.001580 -0.006027 -0.014385 0.005978 0.008407 1.800589 1.738479 0.406710 0.024561 1.977776 -0.042795 1.685512 -0.000011 23 H 9.765603 4.666071 0.968011 0.089729 1.325518 0.10719686E+02 0.11198289E+03 1.915350 1.848619 -1.199115 2.298065 0.994233 3.718586 10.358566 0.490447 1.195485 -0.729102 -0.020960 0.029884 -0.008614 0.037504 -0.008525 -0.004397 -0.004947 0.010053 -0.001719 -0.013006 0.002613 0.010393 1.939544 1.741901 -0.415345 0.129637 2.274349 -0.124076 1.802381 -0.000003 24 H 6.322834 7.276274 12.630774 0.151064 1.096276 0.81659416E+01 0.79389837E+02 1.670093 1.606577 -1.081308 2.389858 0.997434 3.170725 8.414525 0.531520 1.185300 -0.733473 0.038718 -0.000277 0.015545 0.041723 -0.000508 0.009624 0.002327 0.021433 -0.006282 -0.011012 -0.005696 0.016708 1.676701 2.052410 -0.031857 0.132659 1.340344 0.042079 1.637347 -0.000056 25 H 3.856436 6.758625 9.446937 0.142199 1.057052 0.78488631E+01 0.76382502E+02 1.689390 1.620291 -1.156067 2.347513 0.996897 3.351364 9.220446 0.501774 1.254327 -0.715336 -0.005804 -0.009252 -0.043957 0.045294 0.003114 0.001565 0.002784 0.000901 0.051166 -0.011717 -0.005773 0.017490 1.711815 1.627853 -0.004360 0.011303 1.376061 0.185553 2.131531 -0.000126 26 H 12.376906 7.479707 13.132444 0.141507 1.173922 0.90044897E+01 0.90372221E+02 1.786995 1.715086 -1.319693 2.265665 0.995331 3.458155 9.551902 0.498180 1.225022 -0.722106 -0.033783 0.003970 0.019085 0.039004 -0.003705 -0.010246 0.003744 0.020788 0.009234 -0.012922 -0.004614 0.017536 1.806567 1.962331 -0.024917 -0.227996 1.419172 0.105139 2.038199 -0.000037 27 H 7.126566 9.055183 9.437045 0.435843 0.484889 0.30796313E+01 0.24712866E+02 1.178006 1.153509 -1.624274 2.279349 0.997646 2.453960 7.009810 0.471094 1.620222 -0.644028 0.004980 0.012184 0.024706 0.027993 0.002758 0.006375 0.009816 -0.011899 0.027625 -0.012433 -0.005081 0.017515 1.186298 1.112443 -0.030752 0.120923 1.070968 -0.122123 1.375482 0.000414 28 H 6.543146 8.820410 8.069112 0.382807 0.578724 0.37733426E+01 0.31793771E+02 1.289882 1.243058 -1.758277 2.154731 0.995743 2.910862 8.465041 0.473372 1.535634 -0.654022 -0.022200 -0.001811 -0.010473 0.024614 0.002081 0.010172 -0.001464 0.000751 -0.021904 -0.013599 0.003428 0.010171 1.315832 1.121802 0.055211 0.012515 1.240688 0.231058 1.585006 0.000212 29 C 8.963413 4.140733 8.938060 0.602472 25.146012 0.24718139E+03 0.50813000E+04 7.891800 5.551387 0.058734 2.084638 0.999386 21.693332 59.653606 0.637277 0.467540 -1.026688 -0.015684 0.055233 -0.012998 0.058870 0.025970 -0.071393 0.001127 0.133791 0.027291 -0.079949 -0.034295 0.114244 9.963065 6.640312 -1.912190 2.775251 15.737728 -1.248568 7.511154 -0.000680 30 C 9.374993 2.743870 9.306328 0.010393 40.197639 0.41971433E+03 0.96762526E+04 10.073876 6.727635 0.016186 2.010815 0.999166 26.617435 73.156693 0.656977 0.404392 -1.083634 0.017200 -0.037426 0.011246 0.042697 0.004207 0.007482 0.007835 0.000704 0.039646 -0.010877 -0.007882 0.018760 13.421000 9.867384 -2.258517 3.726440 22.472789 -2.746559 7.922828 -0.000847 31 C 10.303756 12.529754 8.828682 -0.143949 36.915174 0.44802664E+03 0.10619089E+05 9.665512 7.099941 -0.039159 1.954795 0.999532 29.823645 86.259729 0.612471 0.421927 -1.060063 0.024194 -0.000917 0.004231 0.024578 -0.011623 -0.009949 -0.004973 0.070578 0.083857 -0.051666 0.016446 0.035220 11.721184 8.339102 1.283347 2.591470 19.920497 -0.472699 6.903954 -0.004955 32 C 10.647401 11.243335 9.222387 0.023536 39.892178 0.42199762E+03 0.97565444E+04 10.042002 6.778004 -0.047420 1.992740 0.999109 26.629522 73.649492 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31.915884 0.33714662E+03 0.74102530E+04 8.833769 6.210276 0.091490 2.056672 0.999675 24.331136 66.807567 0.649617 0.428977 -1.060303 0.041876 -0.003349 0.031028 0.052226 -0.013622 0.017226 -0.008029 0.013544 -0.001103 -0.016153 -0.011850 0.028003 10.924349 11.235118 -1.944835 5.403245 12.831588 -2.302067 8.706342 -0.001403 36 C 12.133015 13.398191 10.128925 -0.203410 37.972836 0.45708502E+03 0.10881776E+05 9.806389 7.140280 -0.070211 1.942714 0.999367 30.234304 87.473735 0.615090 0.418278 -1.062988 -0.018331 0.016814 -0.010786 0.027112 0.030592 -0.027974 0.025626 0.029734 0.071018 -0.061730 0.018276 0.043454 11.830307 10.576325 -3.216880 4.438594 16.472602 -3.395398 8.441993 -0.002593 37 C 4.123897 10.771264 11.597758 -0.024497 26.706038 0.37350091E+03 0.84740381E+04 7.880021 6.449090 -0.152290 1.964763 0.998285 27.254413 77.571422 0.646503 0.417577 -1.060934 -0.013127 0.094754 0.013848 0.096657 -0.020246 0.016819 -0.022008 0.009835 -0.024105 -0.026767 -0.013307 0.040074 9.206991 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0.000317 46 C 1.973167 7.478961 1.563514 -0.249940 37.071751 0.50462006E+03 0.12332975E+05 9.683209 7.535869 -0.038706 1.944791 0.999472 31.569318 93.002513 0.593840 0.422020 -1.059016 0.021778 0.015628 0.030328 0.040476 -0.006931 -0.028148 0.000100 -0.016825 -0.020020 -0.034528 0.010166 0.024362 11.255514 11.942347 0.528890 3.393721 5.624988 1.810696 16.199207 0.000714 47 C 6.140127 10.689400 5.193484 0.602477 25.146188 0.24718292E+03 0.50813417E+04 7.891843 5.551407 0.058725 2.084633 0.999386 21.693440 59.654052 0.637275 0.467540 -1.026687 0.015685 -0.055234 0.012999 0.058871 0.025969 -0.071394 0.001127 0.133791 0.027287 -0.079948 -0.034296 0.114244 9.963138 6.640349 -1.912215 2.775264 15.737877 -1.248588 7.511187 -0.000681 48 C 5.728547 12.086263 4.825216 0.010392 40.197870 0.41971556E+03 0.96762946E+04 10.073936 6.727657 0.016171 2.010810 0.999166 26.617474 73.157005 0.656974 0.404393 -1.083633 -0.017200 0.037427 -0.011247 0.042698 0.004209 0.007480 0.007835 0.000708 0.039653 -0.010881 -0.007879 0.018760 13.421112 9.867435 -2.258543 3.726457 22.473032 -2.746588 7.922868 -0.000850 49 C 4.799784 2.300379 5.302862 -0.143949 36.915384 0.44802863E+03 0.10619155E+05 9.665577 7.099977 -0.039172 1.954792 0.999532 29.823689 86.260130 0.612467 0.421929 -1.060061 -0.024191 0.000916 -0.004234 0.024576 -0.011623 -0.009953 -0.004974 0.070577 0.083860 -0.051666 0.016443 0.035223 11.721283 8.339152 1.283369 2.591483 19.920705 -0.472699 6.903992 -0.004954 50 C 4.456139 3.586798 4.909157 0.023536 39.892420 0.42199939E+03 0.97566007E+04 10.042059 6.778028 -0.047433 1.992735 0.999109 26.629583 73.649844 0.648923 0.408250 -1.079464 -0.036645 -0.026503 -0.018881 0.049008 -0.001408 -0.003913 -0.008744 -0.005288 0.062690 -0.014703 -0.008961 0.023664 12.965018 11.988187 3.821565 4.585368 18.785498 0.921526 8.121369 -0.002224 51 C 5.307480 4.744302 5.322081 0.604001 24.587434 0.25091423E+03 0.51874352E+04 7.813653 5.628614 -0.045804 2.051063 0.999411 21.855383 60.652669 0.625705 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0.45709108E+03 0.10881963E+05 9.806493 7.140345 -0.070229 1.942706 0.999367 30.234498 87.474635 0.615084 0.418280 -1.062987 0.018332 -0.016814 0.010786 0.027113 0.030591 -0.027976 0.025625 0.029733 0.071018 -0.061730 0.018275 0.043455 11.830451 10.576447 -3.216948 4.438650 16.472822 -3.395460 8.442083 -0.002582 55 C 10.979643 4.058869 2.533786 -0.024498 26.706011 0.37350058E+03 0.84740298E+04 7.880020 6.449090 -0.152287 1.964765 0.998285 27.254402 77.571424 0.646503 0.417577 -1.060934 0.013128 -0.094754 -0.013848 0.096656 -0.020247 0.016818 -0.022008 0.009834 -0.024106 -0.026767 -0.013306 0.040074 9.206988 8.024190 -1.510388 2.512849 7.663402 -0.738311 11.933371 0.000060 56 C 10.308350 3.871691 1.199909 -0.029623 25.118184 0.34787199E+03 0.77474993E+04 7.503662 6.157781 -0.046929 1.993652 0.999201 27.038776 76.053216 0.672828 0.408752 -1.067446 0.084034 -0.013055 -0.014465 0.086264 -0.008619 -0.038285 0.010726 0.041637 0.094417 -0.038532 -0.022180 0.060713 8.763854 6.437936 -0.279428 1.182010 6.365271 0.295670 13.488354 0.000023 57 C 4.349973 7.398237 13.082277 0.268539 33.111995 0.35262494E+03 0.78577748E+04 9.123451 6.389848 -0.003347 2.021709 0.999801 24.923460 69.477930 0.633024 0.434209 -1.054424 0.010693 -0.002699 0.050180 0.051378 -0.005657 -0.006829 0.007185 0.007181 0.099930 -0.023535 -0.011894 0.035430 11.719985 10.221884 -0.369694 -0.651313 5.366888 2.442209 19.571182 0.000173 58 C 5.448486 7.222547 12.263778 -0.219396 37.719987 0.46735807E+03 0.11188099E+05 9.765164 7.221461 -0.022183 1.954019 0.999465 30.567277 88.675884 0.611460 0.418438 -1.062909 0.011853 -0.021462 -0.020410 0.031900 0.001424 0.039265 -0.014672 -0.022257 -0.097789 -0.059297 0.023117 0.036181 11.881660 11.857920 -1.233778 -4.371140 5.776366 2.564577 18.010694 0.001396 59 C 5.282684 6.965921 10.899377 0.004172 40.842197 0.43137833E+03 0.10031777E+05 10.233291 6.851474 0.015449 2.008776 0.999258 26.927809 74.774309 0.645425 0.408076 -1.079215 -0.030433 -0.009738 0.031527 0.044888 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2.009036 0.999299 26.936256 75.187048 0.639725 0.411907 -1.074909 0.035965 -0.009362 0.031018 0.048407 -0.000340 -0.005254 0.000891 0.001071 0.049116 -0.008902 -0.008602 0.017505 12.690805 18.996688 0.156010 2.986812 5.643957 1.602869 13.431769 -0.001912 63 C 11.592955 7.077155 10.601060 0.535255 26.090987 0.28423689E+03 0.60455261E+04 8.135683 5.954311 -0.078229 2.023336 0.999404 22.837158 63.699500 0.615657 0.467750 -1.027451 -0.041366 -0.009519 -0.019418 0.046678 -0.003762 -0.024808 0.002656 -0.173821 -0.074736 -0.084774 -0.014758 0.099532 10.064883 16.258590 0.704224 3.877176 4.882472 0.342827 9.053586 0.000315 64 C 13.130373 7.351172 12.568030 -0.249935 37.071380 0.50461421E+03 0.12332801E+05 9.683157 7.535830 -0.038703 1.944795 0.999472 31.569110 93.001899 0.593841 0.422021 -1.059016 -0.021778 -0.015631 -0.030327 0.040476 -0.006931 -0.028147 0.000100 -0.016825 -0.020022 -0.034528 0.010166 0.024361 11.255446 11.942281 0.528876 3.393657 5.624951 1.810682 16.199106 0.000711 65 O 9.401610 5.079175 9.663150 -0.509894 35.745211 0.49581371E+03 0.11664985E+05 8.610139 6.853979 0.407218 2.181511 0.998630 27.021467 69.967046 0.732727 0.355303 -1.143438 -0.010958 -0.023570 -0.016434 0.030752 0.021156 -0.032473 0.025714 0.010769 0.009009 -0.052958 0.016697 0.036261 10.217536 6.647890 1.591160 1.380098 17.499709 2.674308 6.505008 -0.031452 66 O 8.215367 4.252694 7.933590 -0.466102 33.503034 0.46042889E+03 0.10611147E+05 8.210335 6.577167 0.454338 2.220894 0.998217 25.870281 65.837765 0.754327 0.352327 -1.148293 0.015373 -0.003367 0.018716 0.024454 -0.000155 -0.004469 -0.023375 0.072054 0.058711 -0.053338 0.022443 0.030895 9.505000 8.470736 -3.092762 4.200123 9.913266 -3.398407 10.130999 0.019448 67 O 9.312990 10.128656 7.634849 -0.450667 31.608491 0.43934174E+03 0.10023583E+05 7.915557 6.442914 0.443205 2.218647 0.998037 25.816780 65.721617 0.757691 0.354318 -1.144801 0.013921 -0.013660 0.013535 0.023740 -0.026832 0.021578 0.027641 0.025546 0.064515 -0.056175 0.018452 0.037723 9.036570 8.461008 2.290827 4.375881 7.260063 2.066066 11.388640 0.001568 68 O 9.607510 9.185944 9.658345 -0.527520 34.538501 0.50586653E+03 0.11995081E+05 8.448707 6.978823 0.258862 2.129647 0.997982 27.494966 72.132497 0.715450 0.361044 -1.135665 0.002868 0.021033 -0.016610 0.026954 -0.028221 -0.054856 -0.020416 -0.015142 -0.015980 -0.074041 0.023258 0.050783 9.632582 7.115056 2.607943 0.017959 14.573007 -3.103373 7.209682 -0.021060 69 O 13.637010 12.050825 11.253796 -0.197087 25.616597 0.29737573E+03 0.61411988E+04 6.920653 5.227682 0.387774 2.249368 0.999206 22.163464 53.317761 0.860626 0.344623 -1.155157 -0.056879 -0.168219 -0.035392 0.181068 -0.111742 0.099589 -0.064352 -0.001789 -0.139934 -0.119805 -0.072056 0.191862 8.422543 9.284278 -3.319223 4.820304 7.505638 -3.111852 8.477713 -0.003398 70 O 13.829509 11.135186 13.862762 -0.203237 29.277276 0.33575268E+03 0.71685137E+04 7.690936 5.639245 0.292070 2.213619 0.999158 22.676413 56.005690 0.807686 0.355184 -1.143089 0.178493 0.014031 0.013096 0.179521 -0.017773 -0.082782 0.054362 0.085860 0.431554 -0.125830 -0.062032 0.187863 9.943563 5.352019 -0.276000 -0.982720 4.832389 1.888024 19.646281 -0.000248 71 O 8.858505 8.683663 5.205637 -0.484572 34.524118 0.49850406E+03 0.11776005E+05 8.513086 6.957707 0.184617 2.123435 0.996706 26.817325 70.197801 0.712003 0.364162 -1.133346 0.003668 0.001714 -0.012881 0.013503 -0.016105 0.024560 -0.009877 -0.090835 0.112081 -0.071610 0.020846 0.050764 9.892204 7.430200 -0.821837 -2.666447 7.518135 4.058801 14.728278 0.059133 72 O 7.535231 7.612774 3.725640 -0.521839 35.393039 0.51678098E+03 0.12294269E+05 8.558944 7.011483 0.307023 2.147180 0.998202 27.283434 71.217780 0.721714 0.356734 -1.141412 0.016514 0.038729 -0.016864 0.045355 0.021906 0.023110 -0.018193 0.001090 -0.077733 -0.047915 0.012694 0.035221 10.018939 17.072261 1.588816 -1.581214 6.307033 0.082394 6.677524 -0.022663 73 O 3.624738 7.775866 4.804301 -0.453079 25.695660 0.39789237E+03 0.88413631E+04 6.778901 6.051813 0.777871 2.320578 0.999496 25.616982 64.016066 0.798575 0.345173 -1.154189 -0.029174 0.006709 -0.005687 0.030471 -0.005308 0.018742 -0.006267 -0.020362 0.129934 -0.036815 -0.011805 0.048620 7.362544 8.417102 0.225270 2.195853 5.022085 0.282448 8.648445 -0.031666 74 O 4.533206 7.730135 2.791404 -0.434060 25.423004 0.37779819E+03 0.83078513E+04 6.777423 5.930189 0.613183 2.273761 0.998770 25.476540 63.861277 0.797937 0.349067 -1.148041 -0.022524 0.001663 -0.005307 0.023200 -0.002848 -0.023541 0.002415 0.033825 -0.080023 -0.035202 -0.003809 0.039011 7.383784 10.830993 0.402584 -0.099553 4.872445 0.014434 6.447913 -0.006113 75 O 8.760240 7.232872 7.651242 -0.702699 47.354925 0.95324148E+03 0.26287484E+05 10.350917 9.489894 0.341991 2.072029 0.999054 32.956822 91.015992 0.626915 0.354284 -1.149516 0.100814 0.013796 -0.042681 0.110343 0.013566 -0.019269 -0.011503 0.041280 -0.053154 -0.027920 -0.013689 0.041609 11.434114 10.046014 0.556749 2.946647 11.841111 -0.431359 12.415219 0.029432 76 O 8.385136 5.425922 5.408707 -0.749943 24.642278 0.43475432E+03 0.99730370E+04 6.570852 6.255950 0.186637 2.112946 0.996325 28.044836 73.499064 0.790949 0.337578 -1.149429 0.045766 -0.098507 -0.012821 0.109374 0.033283 0.069189 0.038384 -0.010874 0.181036 -0.075557 -0.038689 0.114246 6.764136 5.609253 -0.335163 -0.324997 5.897079 0.472662 8.786077 0.044015 77 O 5.701930 9.750958 4.468394 -0.509915 35.746224 0.49583001E+03 0.11665459E+05 8.610263 6.854062 0.407241 2.181510 0.998630 27.021993 69.968570 0.732728 0.355299 -1.143441 0.010952 0.023576 0.016426 0.030750 0.021166 -0.032483 0.025728 0.010795 0.009015 -0.052980 0.016703 0.036277 10.217709 6.647983 1.591180 1.380116 17.500061 2.674343 6.505084 -0.031495 78 O 6.888173 10.577439 6.197954 -0.466096 33.503085 0.46042954E+03 0.10611167E+05 8.210348 6.577175 0.454356 2.220899 0.998218 25.870281 65.837807 0.754326 0.352328 -1.148292 -0.015375 0.003366 -0.018721 0.024458 -0.000157 -0.004468 -0.023374 0.072039 0.058699 -0.053330 0.022440 0.030890 9.505021 8.470751 -3.092775 4.200130 9.913299 -3.398420 10.131013 0.019440 79 O 5.790550 4.701477 6.496695 -0.450671 31.608694 0.43934503E+03 0.10023678E+05 7.915593 6.442940 0.443211 2.218646 0.998037 25.816866 65.721929 0.757689 0.354318 -1.144801 -0.013923 0.013661 -0.013541 0.023745 -0.026825 0.021576 0.027639 0.025538 0.064506 -0.056166 0.018446 0.037720 9.036616 8.461051 2.290848 4.375908 7.260106 2.066082 11.388691 0.001581 80 O 5.496030 5.644189 4.473199 -0.527540 34.539490 0.50588360E+03 0.11995583E+05 8.448839 6.978919 0.258894 2.129650 0.997982 27.495480 72.134073 0.715449 0.361041 -1.135667 -0.002874 -0.021038 0.016601 0.026953 -0.028231 -0.054861 -0.020427 -0.015120 -0.015981 -0.074053 0.023260 0.050793 9.632753 7.115177 2.608014 0.017961 14.573303 -3.103421 7.209778 -0.021094 81 O 1.466530 2.779308 2.877748 -0.197087 25.616656 0.29737618E+03 0.61412118E+04 6.920676 5.227694 0.387769 2.249367 0.999207 22.163428 53.317729 0.860623 0.344624 -1.155156 0.056878 0.168219 0.035392 0.181067 -0.111742 0.099584 -0.064353 -0.001786 -0.139926 -0.119799 -0.072059 0.191858 8.422578 9.284329 -3.319247 4.820335 7.505663 -3.111867 8.477743 -0.003390 82 O 1.274031 3.694947 0.268782 -0.203239 29.277173 0.33575202E+03 0.71684955E+04 7.690914 5.639240 0.292081 2.213623 0.999158 22.676388 56.005600 0.807687 0.355184 -1.143089 -0.178492 -0.014031 -0.013095 0.179521 -0.017773 -0.082781 0.054362 0.085859 0.431554 -0.125830 -0.062032 0.187862 9.943519 5.352014 -0.275998 -0.982729 4.832369 1.887999 19.646173 -0.000244 83 O 6.245035 6.146470 8.925907 -0.484569 34.523807 0.49849894E+03 0.11775848E+05 8.513012 6.957654 0.184613 2.123435 0.996706 26.817276 70.197449 0.712009 0.364160 -1.133348 -0.003671 -0.001712 0.012879 0.013500 -0.016106 0.024564 -0.009875 -0.090843 0.112088 -0.071616 0.020850 0.050766 9.892110 7.430120 -0.821820 -2.666401 7.518070 4.058755 14.728142 0.059120 84 O 7.568309 7.217359 10.405904 -0.521811 35.391910 0.51676173E+03 0.12293701E+05 8.558793 7.011378 0.307041 2.147194 0.998202 27.282863 71.216045 0.721716 0.356737 -1.141410 -0.016514 -0.038732 0.016856 0.045354 0.021902 0.023091 -0.018182 0.001103 -0.077697 -0.047888 0.012678 0.035210 10.018738 17.071880 1.588788 -1.581147 6.306929 0.082393 6.677406 -0.022622 85 O 11.478802 7.054267 9.327243 -0.453053 25.694801 0.39787588E+03 0.88409083E+04 6.778781 6.051714 0.777866 2.320585 0.999496 25.616385 64.014331 0.798576 0.345176 -1.154186 0.029179 -0.006708 0.005691 0.030476 -0.005309 0.018737 -0.006267 -0.020299 0.129897 -0.036779 -0.011829 0.048608 7.362403 8.416904 0.225262 2.195788 5.021999 0.282441 8.648305 -0.031601 86 O 10.570334 7.099998 11.340140 -0.434054 25.423057 0.37779905E+03 0.83078844E+04 6.777495 5.930248 0.613180 2.273768 0.998770 25.476241 63.860823 0.797922 0.349073 -1.148034 0.022526 -0.001664 0.005313 0.023203 -0.002849 -0.023530 0.002416 0.033829 -0.080000 -0.035189 -0.003814 0.039004 7.383865 10.831116 0.402589 -0.099532 4.872487 0.014436 6.447990 -0.006095 87 O 6.343300 7.597261 6.480302 -0.702715 47.355691 0.95326103E+03 0.26288171E+05 10.351054 9.490013 0.341966 2.072017 0.999054 32.957054 91.017035 0.626909 0.354285 -1.149514 -0.100821 -0.013796 0.042680 0.110348 0.013571 -0.019266 -0.011508 0.041293 -0.053261 -0.027945 -0.013681 0.041626 11.434274 10.046149 0.556763 2.946690 11.841297 -0.431370 12.415378 0.029390 88 O 6.718404 9.404211 8.722837 -0.749951 24.642417 0.43475742E+03 0.99731281E+04 6.570886 6.255981 0.186628 2.112941 0.996325 28.044914 73.499390 0.790946 0.337579 -1.149428 -0.045768 0.098509 0.012821 0.109376 0.033283 0.069189 0.038384 -0.010871 0.181038 -0.075556 -0.038690 0.114247 6.764174 5.609282 -0.335165 -0.325007 5.897109 0.472667 8.786130 0.044000 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 0.269648 The total net atomic charge of the unit cell is 0.000004 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= 79778 The rms potential error without charges in kcal/mol is= 3.75835 The rms potential error with partial charges in kcal/mol is= 0.83429 The RRMSE value at monopole order= 0.22198 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.82761 The RRMSE value at monopole order with cloud penetration is= 0.22021 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.61053 The RRMSE value at dipole order= 0.16245 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.60111 The RRMSE value at dipole order with cloud penetration= 0.15994 ****************************************************** 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.