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70.483921 0.084522 C 16.748886 6.514489 70.912676 0.085388 C 17.794546 6.335243 69.817833 -0.328501 C 14.469994 5.961813 71.346100 -0.160999 C 14.588574 6.454740 72.649485 -0.041772 C 15.777608 6.998081 73.080574 -0.105780 C 16.863154 7.063431 72.279090 -0.172361 C 13.408164 6.355781 73.513998 0.611093 C -1.419726 9.318950 64.563054 0.592508 C -2.656192 15.474946 65.271161 -0.044156 C -1.793792 16.464536 65.586308 -0.190256 C -2.101022 17.399978 66.535639 0.094361 C -3.464692 17.472797 67.053102 0.083240 C -4.387460 16.445864 66.692045 -0.166941 C -3.944402 15.476813 65.839204 -0.112780 C -1.283898 18.475457 67.190833 -0.315305 C 8.763062 0.196051 68.405509 0.238907 C -3.547698 18.632298 68.021108 -0.336304 C 8.979740 1.620687 68.887178 -0.326625 C 8.910748 1.579610 70.380429 0.097360 C 8.871940 0.313681 70.740707 0.087991 C -1.726633 18.058522 69.617851 -0.320142 C 9.023076 2.663304 71.244942 -0.160873 C 9.056278 2.384352 72.623028 -0.046220 C 9.029328 1.045604 73.051783 -0.117493 C 8.950634 0.087756 72.167816 -0.159513 C 9.271878 3.508376 73.578584 0.604137 C -2.221758 14.386397 64.294596 0.608042 C 8.392230 9.419776 72.406705 -0.042462 C 8.888110 9.439941 71.133668 -0.166638 C 8.410556 10.358953 70.224801 0.089706 C 7.376754 11.234646 70.541504 0.091441 C 6.846378 11.208506 71.840219 -0.175181 C 7.341180 10.325344 72.803557 -0.119709 C 8.905358 10.611018 68.800026 -0.321676 C 7.696920 11.374683 68.144832 0.225433 C 7.056588 12.188760 69.438879 -0.339983 C 6.665274 10.536332 67.540218 -0.331689 C 6.003382 11.496047 66.522410 0.076757 C 6.800024 12.506176 66.256287 0.121214 C 8.077454 12.399748 67.006414 -0.337288 C 4.749668 11.303731 65.881223 -0.169885 C 4.324936 12.244775 65.008928 -0.042945 C 5.192726 13.310918 64.728020 -0.120256 C 6.432426 13.475227 65.367651 -0.164025 C 3.041038 12.089801 64.286036 0.605658 C 8.954515 8.470143 73.405837 0.602808 C 6.223294 5.790035 0.526023 -0.051009 C 5.733882 6.962605 1.280040 -0.161169 C 4.603060 6.796429 2.004489 0.084250 C 3.851694 5.640663 1.934456 0.101443 C 4.276426 4.535309 1.241911 -0.165822 C 5.436354 4.662276 0.525245 -0.096353 C 3.899126 7.832698 2.919581 -0.320930 C 2.958032 6.934598 3.738963 0.230261 C 2.490180 5.866588 2.742943 -0.337602 C 1.749594 7.780417 4.230747 -0.317965 C 2.179716 8.181855 5.638402 0.078437 C 3.236156 7.423792 6.067158 0.087935 C 3.603754 6.428600 4.972315 -0.327799 C 1.618078 9.121032 6.500582 -0.159756 C 2.104256 9.264802 7.803966 -0.040263 C 3.169320 8.506739 8.235056 -0.103457 C 3.768688 7.599304 7.433571 -0.172837 C 1.428350 10.237588 8.668480 0.611214 C 7.360584 5.888994 77.531535 0.590798 C 12.073600 10.037803 0.425643 -0.044135 C 13.361810 9.785737 0.740789 -0.188498 C 14.018312 10.519528 1.690120 0.089363 C 13.399540 11.736910 2.207583 0.086176 C 12.048806 12.022584 1.846526 -0.170345 C 11.431112 11.154359 0.993685 -0.111968 C 15.358266 10.349617 2.345314 -0.318582 C -6.228684 11.180499 3.559991 0.237604 C 14.362194 12.388546 3.175589 -0.336452 C -4.886574 11.705168 4.041659 -0.322608 C -4.956644 11.744379 5.534910 0.087688 C -6.072374 11.145023 5.895189 0.094384 C 14.775823 10.524569 4.772333 -0.325555 C -3.961973 12.188947 6.399423 -0.152420 C -4.186952 12.020717 7.777509 -0.043632 C -5.359816 11.374683 8.206264 -0.115856 C -6.228684 10.963909 7.322297 -0.160546 C -3.105718 12.396014 8.733065 0.598984 C 11.348106 9.117297 77.263077 0.607569 C 9.206120 2.557997 46.468965 -0.036802 C 8.940716 2.977359 45.195927 -0.169755 C 8.383606 2.104279 44.287060 0.089904 C 8.142134 0.771133 44.603763 0.091722 C 8.429960 0.324884 45.902479 -0.175158 C 8.947400 1.194977 46.865816 -0.124295 C 7.917910 2.406757 42.862286 -0.324271 C 7.860776 0.978387 42.207092 0.216215 C 7.475930 0.016804 43.501139 -0.334334 C 9.102632 0.504131 41.602477 -0.329433 C -2.177560 18.122566 40.584670 0.078713 C -3.450678 18.307414 40.318546 0.117547 C 6.782776 0.795406 41.068673 -0.331244 C -1.384152 17.132976 39.943482 -0.168928 C -1.986754 16.294625 39.071188 -0.042598 C -3.343956 16.513082 38.790279 -0.111921 C -4.106102 17.504539 39.429910 -0.162438 C -1.210594 15.260223 38.348295 0.599347 C 9.747384 3.519766 47.468096 0.599759 C 13.434036 2.494513 52.402282 -0.044588 C 12.663266 1.484385 53.156300 -0.164513 C 13.372590 0.588153 53.880748 0.085554 C 14.749196 0.515334 53.810715 0.104185 C 15.494094 1.435839 53.118171 -0.175805 C 14.804174 2.376883 52.401504 -0.093410 C 2.047122 18.131901 54.795841 -0.322210 C 3.295446 17.765940 55.615222 0.238316 C 4.454296 17.894773 54.619203 -0.340711 C 3.167164 16.296492 56.107007 -0.318607 C 2.604448 16.468270 57.514662 0.084218 C 2.732730 17.762206 57.943417 0.085048 C 3.410792 18.578150 56.848574 -0.331656 C 2.071916 15.512289 58.376841 -0.162892 C 1.704318 15.861446 59.680225 -0.035183 C 1.828288 17.162850 60.111315 -0.104272 C 2.314466 18.135636 59.309831 -0.174366 C 1.199814 14.789701 60.544739 0.614318 C 12.779690 3.429956 51.593795 0.591139 C 6.830208 5.437143 52.301902 -0.042825 C 6.404398 6.678798 52.617049 -0.190486 C 5.440666 6.880451 53.566379 0.095482 C 4.695768 5.735887 54.083843 0.088634 C 5.123734 4.423280 53.722786 -0.171364 C 6.184486 4.322454 52.869944 -0.109861 C 4.917836 8.125840 54.221573 -0.315683 C 4.211746 7.687060 55.436250 0.237907 C 3.650108 6.243752 55.051849 -0.337983 C 3.086314 8.587027 55.917919 -0.323424 C 3.087392 8.506739 57.411169 0.097491 C 4.164314 7.840166 57.771448 0.091894 C 5.057545 7.533953 56.648592 -0.328594 C 2.205049 9.145865 58.275683 -0.165869 C 2.463230 9.035143 59.653769 -0.042487 C 3.609144 8.342430 60.082524 -0.115564 C 4.399318 7.795355 59.198557 -0.156954 C 1.597596 9.783870 60.609325 0.595115 C 7.990136 5.269100 51.325336 0.603784 C 14.741650 6.693736 20.531224 -0.035052 C 14.511174 6.254208 19.258187 -0.169391 C 15.545838 6.208276 18.349319 0.088876 C 16.821112 6.665728 18.666022 0.099058 C 17.063662 7.138118 19.964738 -0.174452 C 16.051420 7.151188 20.928075 -0.125337 C 15.516732 5.653733 16.924545 -0.321486 C 16.782304 6.318438 16.269351 0.217567 C -3.752518 6.465943 17.563398 -0.340561 C 16.572094 7.631045 15.664736 -0.327395 C -3.825822 7.724403 14.646929 0.076310 C -3.349346 6.529426 14.380805 0.119784 C 17.479770 5.476353 15.130932 -0.334030 C -3.365516 8.906309 14.005742 -0.166319 C -2.338182 8.803616 13.133447 -0.042916 C -1.848770 7.519016 12.852538 -0.119795 C -2.326324 6.363250 13.492169 -0.162707 C -1.830444 9.992991 12.410555 0.601799 C 13.638101 6.681599 21.530356 0.600277 C 12.682670 10.386960 26.464541 -0.053675 C 13.942852 10.224518 27.218559 -0.158386 C 14.364350 11.286927 27.943007 0.080416 C 13.739110 12.515512 27.872975 0.101475 C 12.569480 12.700360 27.180430 -0.169528 C 12.099472 11.632349 26.463763 -0.088164 C -5.946248 11.378417 28.858100 -0.324916 C -6.253478 12.642478 29.677481 0.236173 C -6.944476 13.581655 28.681462 -0.337482 C -4.916758 13.266106 30.169266 -0.313383 C -4.784164 12.692891 31.576921 0.084522 C -5.968886 12.157019 32.005676 0.085388 C -7.014546 12.336265 30.910833 -0.328501 C -3.689994 12.709695 32.439100 -0.160999 C -3.808574 12.216768 33.742485 -0.041772 C -4.997608 11.673427 34.173574 -0.105780 C -6.083154 11.608077 33.372090 -0.172361 C -2.628164 12.315727 34.606998 0.611093 C 12.199726 9.352558 25.656054 0.592508 C 13.436192 3.196562 26.364161 -0.044156 C 12.573792 2.206972 26.679308 -0.190256 C 12.881022 1.271530 27.628639 0.094361 C 14.244692 1.198711 28.146102 0.083240 C 15.167460 2.225644 27.785045 -0.166941 C 14.724402 3.194695 26.932204 -0.112780 C 12.063898 0.196051 28.283833 -0.315305 C 2.016938 18.475457 29.498509 0.238907 C 14.327698 0.039210 29.114108 -0.336304 C 1.800260 17.050821 29.980178 -0.326625 C 1.869252 17.091898 31.473429 0.097360 C 1.908060 18.357827 31.833707 0.087991 C 12.506633 0.612986 30.710851 -0.320142 C 1.756924 16.008204 32.337942 -0.160873 C 1.723722 16.287156 33.716028 -0.046220 C 1.750672 17.625904 34.144783 -0.117493 C 1.829366 18.583752 33.260816 -0.159513 C 1.508122 15.163132 34.671584 0.604137 C 13.001758 4.285111 25.387596 0.608042 O 11.077097 6.144046 66.979179 -1.020894 O 13.047034 8.516822 68.074022 -0.546905 O 11.715165 7.709652 69.696444 -0.532637 O -2.425500 11.008721 0.396851 -0.519755 O -2.640777 13.081819 1.250471 -0.585126 O 13.675724 7.089198 65.346641 -0.584578 O 13.668609 4.829199 65.604205 -0.557126 O -0.493616 10.927873 56.697615 -0.534835 O -1.771693 10.294909 54.958472 -0.578513 O 11.440167 9.186382 65.470365 -0.504332 O 9.506559 8.449418 66.124781 -0.584072 O 2.012303 12.729674 56.615910 -0.535547 O 3.343417 12.289773 54.879102 -0.556661 O 10.562352 6.006437 15.102919 -1.022311 O 11.632267 3.114034 16.197762 -0.547466 O 11.599172 4.671051 17.820184 -0.534690 O -0.033418 15.267692 26.334592 -0.521651 O 1.869575 14.417578 27.188212 -0.585741 O 10.081564 3.283385 13.470382 -0.582724 O 8.127904 4.419546 13.727946 -0.557114 O -1.069376 13.635055 4.821355 -0.534914 O -0.978501 15.058384 3.082213 -0.574410 O 13.015556 4.170841 13.594106 -0.507418 O 13.344131 6.213878 14.248522 -0.581710 O -0.761930 10.563966 4.739651 -0.541171 O -1.808453 9.631137 3.002842 -0.557023 O 10.700551 6.521024 41.041438 -1.022571 O 7.660699 7.040652 42.136281 -0.546658 O 9.025663 6.290804 43.758703 -0.534157 O 2.458918 11.066603 52.273111 -0.521055 O 0.771201 9.843619 53.126730 -0.588462 O 8.582713 8.298925 39.408900 -0.583942 O 10.543487 9.422763 39.666465 -0.556381 O 1.562992 12.780087 30.759874 -0.536015 O 2.750194 11.989722 29.020731 -0.573259 O 7.884276 5.314285 39.532625 -0.506924 O 9.489311 4.008213 40.187040 -0.584439 O -1.250372 14.049376 30.678170 -0.535172 O -1.534964 15.422105 28.941361 -0.559060 O -0.297097 12.527462 28.072179 -1.020894 O -2.267034 10.154686 29.167022 -0.546905 O -0.935165 10.961856 30.789444 -0.532637 O 13.205500 7.662787 39.303851 -0.519755 O 13.420777 5.589689 40.157471 -0.585126 O -2.895724 11.582310 26.439641 -0.584578 O -2.888609 13.842309 26.697205 -0.557126 O 11.273616 7.743635 17.790615 -0.534835 O 12.551693 8.376599 16.051472 -0.578513 O -0.660167 9.485126 26.563365 -0.504332 O 1.273441 10.222090 27.217781 -0.584072 O 8.767697 5.941834 17.708910 -0.535547 O 7.436583 6.381735 15.972102 -0.556661 O 0.217648 12.665071 54.009919 -1.022311 O -0.852267 15.557474 55.104762 -0.547466 O -0.819172 14.000457 56.727184 -0.534690 O 10.813418 3.403816 65.241592 -0.521651 O 8.910425 4.253930 66.095212 -0.585741 O 0.698436 15.388123 52.377382 -0.582724 O 2.652096 14.251962 52.634946 -0.557114 O 11.849376 5.036453 43.728355 -0.534914 O 11.758501 3.613124 41.989213 -0.574410 O -2.235556 14.500667 52.501106 -0.507418 O -2.564131 12.457630 53.155522 -0.581710 O 11.541930 8.107542 43.646651 -0.541171 O 12.588453 9.040371 41.909842 -0.557023 O 0.079449 12.150484 2.134438 -1.022571 O 3.119301 11.630856 3.229281 -0.546658 O 1.754337 12.380704 4.851703 -0.534157 O 8.321082 7.604905 13.366111 -0.521055 O 10.008799 8.827889 14.219730 -0.588462 O 2.197287 10.372583 0.501900 -0.583942 O 0.236513 9.248745 0.759465 -0.556381 O 9.217008 5.891421 69.666874 -0.536015 O 8.029806 6.681786 67.927731 -0.573259 O 2.895724 13.357223 0.625625 -0.506924 O 1.290689 14.663295 1.280040 -0.584439 O 12.030372 4.622132 69.585170 -0.535172 O 12.314964 3.249403 67.848361 -0.559060 O 0.297097 12.527462 36.772562 -1.022571 O 2.267034 10.154686 35.677719 -0.546658 O 0.935165 10.961856 34.055297 -0.534157 O 8.354500 7.662787 25.540889 -0.521055 O 8.139223 5.589689 24.687270 -0.588462 O 2.895724 11.582310 38.405100 -0.583942 O 2.888609 13.842309 38.147535 -0.556380 O 10.286384 7.743635 47.054126 -0.536015 O 9.008307 8.376599 48.793269 -0.573259 O 0.660167 9.485126 38.281375 -0.506924 O -1.273441 10.222090 37.626960 -0.584439 O 12.792303 5.941834 47.135831 -0.535172 O 14.123417 6.381735 48.872639 -0.559060 O -0.217648 12.665071 10.834821 -1.020894 O 0.852267 15.557474 9.739978 -0.546905 O 0.819172 14.000457 8.117556 -0.532637 O 10.746582 3.403816 77.417149 -0.519755 O 12.649575 4.253930 76.563529 -0.585126 O -0.698436 15.388123 12.467359 -0.584578 O -2.652096 14.251962 12.209795 -0.557126 O 9.710624 5.036453 21.116385 -0.534835 O 9.801499 3.613124 22.855528 -0.578513 O 2.235556 14.500667 12.343635 -0.504332 O 2.564131 12.457630 11.689219 -0.584071 O 10.018070 8.107542 21.198090 -0.535547 O 8.971547 9.040371 22.934898 -0.556661 O -0.079449 12.150484 62.711081 -1.022311 O -3.119301 11.630856 61.616238 -0.547466 O -1.754337 12.380704 59.993816 -0.534690 O 13.238918 7.604905 51.479408 -0.521651 O 11.551201 8.827889 50.625788 -0.585741 O -2.197287 10.372583 64.343618 -0.582724 O -0.236513 9.248745 64.086054 -0.557114 O 12.342992 5.891421 72.992645 -0.534914 O 13.530194 6.681786 74.731787 -0.574410 O -2.895724 13.357223 64.219894 -0.507418 O -1.290689 14.663295 63.565478 -0.581710 O 9.529628 4.622132 73.074349 -0.541171 O 9.245036 3.249403 74.811158 -0.557023 O 10.482903 6.144046 75.679562 -1.022571 O 8.512966 8.516822 74.584719 -0.546658 O 9.844835 7.709652 72.962297 -0.534157 O 2.425500 11.008721 64.447889 -0.521055 O 2.640777 13.081819 63.594270 -0.588462 O 7.884276 7.089198 77.312100 -0.583942 O 7.891391 4.829199 77.054535 -0.556380 O 0.493616 10.927873 8.147126 -0.536015 O 1.771693 10.294909 9.886269 -0.573259 O 10.119833 9.186382 77.188375 -0.506924 O 12.053441 8.449418 76.533960 -0.584439 O -2.012303 12.729674 8.228831 -0.535172 O -3.343417 12.289773 9.965639 -0.559060 O 10.997648 6.006437 49.741821 -1.020894 O 9.927733 3.114034 48.646978 -0.546905 O 9.960828 4.671051 47.024556 -0.532637 O 0.033418 15.267692 38.510149 -0.519755 O -1.869575 14.417578 37.656529 -0.585126 O 11.478436 3.283385 51.374359 -0.584578 O 13.432096 4.419546 51.116795 -0.557126 O 1.069376 13.635055 60.023385 -0.534835 O 0.978501 15.058384 61.762528 -0.578513 O 8.544444 4.170841 51.250635 -0.504332 O 8.215869 6.213878 50.596219 -0.584071 O 0.761930 10.563966 60.105090 -0.535547 O 1.808453 9.631137 61.841898 -0.556661 O 10.859449 6.521024 23.804081 -1.022311 O 13.899301 7.040652 22.709238 -0.547466 O 12.534337 6.290804 21.086816 -0.534690 O -2.458918 11.066603 12.572408 -0.521651 O -0.771201 9.843619 11.718788 -0.585741 O 12.977287 8.298925 25.436618 -0.582724 O 11.016513 9.422763 25.179054 -0.557114 O -1.562992 12.780087 34.085645 -0.534914 O -2.750194 11.989722 35.824787 -0.574410 O 13.675724 5.314285 25.312894 -0.507418 O 12.070689 4.008213 24.658478 -0.581710 O 1.250372 14.049376 34.167349 -0.541171 O 1.534964 15.422105 35.904158 -0.557023 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 Zn 12.163074 7.681085 66.489729 0.931160 89.561947 0.18627719E+04 0.59529675E+05 16.826821 14.458789 0.001047 1.865642 0.998787 46.506770 129.493154 0.455404 0.420858 -1.123390 0.031529 0.019310 -0.011897 0.038840 0.076015 -0.026336 -0.030265 0.012384 -0.129355 -0.058459 -0.049875 0.108334 20.579349 23.211365 -3.737604 0.504970 18.112806 -0.881131 20.413875 -0.000000 2 Zn 10.971237 6.110811 68.893403 0.950623 83.361989 0.17556709E+04 0.55259046E+05 15.891181 13.932016 0.136764 1.916612 0.998830 45.551287 125.696182 0.469386 0.414587 -1.128093 0.001081 -0.006395 0.037625 0.038180 -0.002914 0.005653 -0.007474 -0.013717 0.338681 -0.063994 -0.049432 0.113426 18.884197 18.997788 0.064142 -0.318537 19.560767 0.314542 18.094034 -0.000000 3 Zn 11.884411 4.511970 66.383902 0.949428 89.399048 0.17758423E+04 0.56102706E+05 16.783538 14.110771 -0.042085 1.859846 0.998526 45.945849 127.383942 0.461103 0.420464 -1.123150 0.023947 -0.028494 -0.012187 0.039165 -0.058807 -0.032316 0.042398 -0.074085 -0.085382 -0.060183 -0.044496 0.104679 21.072990 22.989110 6.308214 -1.053222 21.212530 -0.188943 19.017331 0.000000 4 Zn 9.220026 6.359329 66.257843 1.016004 78.042258 0.16115421E+04 0.49663053E+05 15.489338 13.548964 0.166229 1.927860 0.999461 44.400317 121.353947 0.465278 0.427171 -1.119351 -0.066296 0.015086 -0.027821 0.073462 -0.014212 0.060856 -0.011429 0.165534 0.080257 -0.097734 -0.016396 0.114130 18.367902 14.354415 -1.289307 0.099989 25.982046 0.278939 14.767245 0.000001 5 Zn 11.350478 4.297434 14.613469 0.931491 89.622442 0.18643887E+04 0.59597854E+05 16.838309 14.468126 -0.006414 1.863424 0.998819 46.523037 129.581862 0.455085 0.421036 -1.123203 0.000826 -0.035888 -0.010572 0.037421 -0.031229 -0.013863 0.038228 -0.136611 -0.130197 -0.059030 -0.048547 0.107577 20.594320 22.641860 4.077364 -1.018266 18.711531 0.004048 20.429570 -0.000000 6 Zn 10.586499 6.114732 17.017144 0.953006 83.227709 0.17517683E+04 0.55108255E+05 15.879143 13.920109 0.133151 1.915856 0.998969 45.500463 125.544251 0.469382 0.414801 -1.127892 -0.006676 0.001368 0.037054 0.037676 -0.002396 -0.008575 -0.001408 0.011590 0.341810 -0.063293 -0.051097 0.114390 18.870858 19.349878 -0.277946 0.433882 19.183888 0.118264 18.078808 -0.000000 7 Zn 8.745275 6.123321 14.507642 0.949375 89.509094 0.17784855E+04 0.56215160E+05 16.807843 14.129973 -0.055750 1.855982 0.998489 45.964429 127.527950 0.460298 0.420982 -1.122643 -0.035887 -0.007779 -0.011710 0.038542 -0.003923 0.052491 0.008581 0.137375 -0.087937 -0.061643 -0.042369 0.104011 21.106617 16.215842 -2.392542 0.368727 28.062481 1.005131 19.041527 0.000000 8 Zn 11.677327 7.507067 14.381583 1.015712 77.981287 0.16101073E+04 0.49606827E+05 15.479938 13.541738 0.172468 1.929575 0.999448 44.389674 121.302503 0.465473 0.427096 -1.119422 0.046154 0.050090 -0.028651 0.073892 0.077342 -0.040591 -0.048653 -0.055570 0.083695 -0.096402 -0.017997 0.114400 18.355537 24.174788 -4.385635 0.191228 16.134351 -0.224254 14.757474 0.000001 9 Zn 8.826448 6.692989 40.551988 0.931619 89.532392 0.18617555E+04 0.59489635E+05 16.824643 14.455695 -0.004358 1.864305 0.998807 46.493336 129.451496 0.455408 0.420907 -1.123346 -0.031651 0.018685 -0.012611 0.038858 -0.042083 0.038900 -0.008673 0.123454 -0.130755 -0.056619 -0.050368 0.106987 20.578974 16.150041 -0.338152 0.509623 25.176002 0.877835 20.410880 -0.000000 10 Zn 10.782264 6.445965 42.954884 0.954331 83.111906 0.17484510E+04 0.54975084E+05 15.862260 13.904998 0.140605 1.918297 0.998810 45.464110 125.390561 0.469758 0.414686 -1.128026 0.004764 0.003596 0.039594 0.040041 0.006336 0.004374 0.007100 0.001202 0.332684 -0.061844 -0.049482 0.111326 18.851194 19.438205 0.208747 -0.110441 19.055138 -0.435744 18.060238 -0.000000 11 Zn 11.710314 8.036217 40.445383 0.947311 89.520461 0.17785673E+04 0.56211660E+05 16.798755 14.121667 -0.047622 1.858178 0.998473 45.982793 127.522101 0.460911 0.420468 -1.123121 0.011042 0.035537 -0.010740 0.038732 0.063129 -0.016916 -0.051019 -0.066035 -0.086833 -0.064857 -0.041315 0.106172 21.097097 27.165721 -3.939187 0.684966 17.097453 -0.820192 19.028116 0.000000 12 Zn 11.442647 4.805113 40.319324 1.017924 77.840572 0.16063164E+04 0.49460131E+05 15.462550 13.526440 0.170006 1.929164 0.999493 44.341363 121.127932 0.465709 0.427137 -1.119412 0.019951 -0.064124 -0.026486 0.072190 -0.063441 -0.020019 0.058711 -0.106472 0.086256 -0.097623 -0.015832 0.113455 18.335628 21.923486 5.671882 -0.290841 18.344023 -0.053465 14.739374 0.000001 13 Zn -1.383074 10.990423 27.582729 0.931160 89.561947 0.18627719E+04 0.59529675E+05 16.826821 14.458789 0.001047 1.865642 0.998787 46.506770 129.493154 0.455404 0.420858 -1.123390 -0.031529 -0.019310 -0.011897 0.038840 0.076015 0.026336 0.030265 0.012384 -0.129355 -0.058459 -0.049875 0.108334 20.579349 23.211365 -3.737604 -0.504970 18.112806 0.881131 20.413875 -0.000000 14 Zn -0.191237 12.560697 29.986403 0.950623 83.361989 0.17556709E+04 0.55259046E+05 15.891181 13.932016 0.136764 1.916612 0.998830 45.551287 125.696182 0.469386 0.414587 -1.128093 -0.001081 0.006395 0.037625 0.038180 -0.002914 -0.005653 0.007474 -0.013717 0.338681 -0.063994 -0.049432 0.113426 18.884196 18.997788 0.064142 0.318537 19.560767 -0.314542 18.094034 -0.000000 15 Zn -1.104411 14.159538 27.476902 0.949428 89.399047 0.17758423E+04 0.56102706E+05 16.783537 14.110771 -0.042085 1.859846 0.998526 45.945849 127.383941 0.461103 0.420464 -1.123150 -0.023947 0.028494 -0.012187 0.039165 -0.058807 0.032316 -0.042398 -0.074085 -0.085382 -0.060183 -0.044496 0.104679 21.072990 22.989110 6.308213 1.053222 21.212529 0.188943 19.017331 0.000000 16 Zn 1.559974 12.312179 27.350843 1.016004 78.042257 0.16115421E+04 0.49663052E+05 15.489337 13.548964 0.166229 1.927860 0.999461 44.400317 121.353946 0.465278 0.427171 -1.119351 0.066296 -0.015086 -0.027821 0.073462 -0.014212 -0.060856 0.011429 0.165534 0.080257 -0.097734 -0.016396 0.114130 18.367902 14.354415 -1.289307 -0.099989 25.982046 -0.278939 14.767245 0.000001 17 Zn -0.570478 14.374074 53.520469 0.931491 89.622441 0.18643887E+04 0.59597853E+05 16.838309 14.468126 -0.006414 1.863424 0.998819 46.523037 129.581861 0.455085 0.421036 -1.123203 -0.000826 0.035888 -0.010572 0.037421 -0.031229 0.013863 -0.038228 -0.136611 -0.130197 -0.059030 -0.048547 0.107577 20.594320 22.641860 4.077364 1.018266 18.711530 -0.004048 20.429570 -0.000000 18 Zn 0.193501 12.556776 55.924144 0.953006 83.227709 0.17517683E+04 0.55108255E+05 15.879143 13.920109 0.133151 1.915856 0.998969 45.500463 125.544251 0.469382 0.414801 -1.127892 0.006676 -0.001368 0.037054 0.037676 -0.002396 0.008575 0.001408 0.011590 0.341810 -0.063293 -0.051097 0.114390 18.870858 19.349878 -0.277946 -0.433882 19.183888 -0.118264 18.078808 -0.000000 19 Zn 2.034725 12.548187 53.414642 0.949375 89.509094 0.17784855E+04 0.56215160E+05 16.807843 14.129973 -0.055750 1.855982 0.998489 45.964429 127.527950 0.460298 0.420982 -1.122643 0.035887 0.007779 -0.011710 0.038542 -0.003923 -0.052491 -0.008581 0.137375 -0.087937 -0.061643 -0.042369 0.104011 21.106617 16.215842 -2.392542 -0.368727 28.062481 -1.005131 19.041527 0.000000 20 Zn -0.897327 11.164441 53.288583 1.015712 77.981287 0.16101073E+04 0.49606827E+05 15.479938 13.541738 0.172468 1.929575 0.999448 44.389674 121.302503 0.465473 0.427096 -1.119422 -0.046154 -0.050090 -0.028651 0.073892 0.077342 0.040591 0.048653 -0.055570 0.083695 -0.096402 -0.017997 0.114400 18.355537 24.174788 -4.385635 -0.191228 16.134351 0.224254 14.757474 0.000001 21 Zn 1.953552 11.978519 1.644988 0.931619 89.532391 0.18617555E+04 0.59489634E+05 16.824643 14.455695 -0.004358 1.864305 0.998807 46.493335 129.451496 0.455408 0.420907 -1.123346 0.031651 -0.018685 -0.012611 0.038858 -0.042083 -0.038900 0.008673 0.123454 -0.130755 -0.056619 -0.050368 0.106987 20.578975 16.150042 -0.338152 -0.509623 25.176003 -0.877835 20.410880 -0.000000 22 Zn -0.002264 12.225543 4.047884 0.954331 83.111906 0.17484510E+04 0.54975084E+05 15.862260 13.904998 0.140605 1.918297 0.998810 45.464110 125.390561 0.469758 0.414686 -1.128026 -0.004764 -0.003596 0.039594 0.040041 0.006336 -0.004374 -0.007100 0.001202 0.332684 -0.061844 -0.049482 0.111326 18.851194 19.438205 0.208747 0.110441 19.055138 0.435744 18.060238 -0.000000 23 Zn -0.930314 10.635291 1.538383 0.947311 89.520461 0.17785673E+04 0.56211660E+05 16.798755 14.121667 -0.047622 1.858178 0.998473 45.982793 127.522101 0.460911 0.420468 -1.123121 -0.011042 -0.035537 -0.010740 0.038732 0.063129 0.016916 0.051019 -0.066035 -0.086833 -0.064857 -0.041315 0.106172 21.097097 27.165721 -3.939187 -0.684966 17.097453 0.820192 19.028116 0.000000 24 Zn -0.662647 13.866395 1.412324 1.017924 77.840573 0.16063164E+04 0.49460132E+05 15.462551 13.526440 0.170006 1.929164 0.999493 44.341362 121.127931 0.465709 0.427137 -1.119412 -0.019951 0.064124 -0.026486 0.072190 -0.063441 0.020019 -0.058711 -0.106472 0.086256 -0.097623 -0.015832 0.113455 18.335628 21.923487 5.671883 0.290841 18.344024 0.053465 14.739374 0.000001 25 Zn 1.383074 10.990423 37.262012 0.931619 89.532394 0.18617559E+04 0.59489652E+05 16.824644 14.455697 -0.004358 1.864305 0.998807 46.493334 129.451493 0.455408 0.420907 -1.123346 0.032007 -0.018068 0.012611 0.038858 -0.074499 0.026961 -0.029352 0.011162 -0.130755 -0.056619 -0.050368 0.106987 20.578975 23.212363 3.739280 -0.505420 18.113687 -0.880266 20.410876 -0.000000 26 Zn 0.191237 12.560697 34.859116 0.954331 83.111909 0.17484509E+04 0.54975080E+05 15.862260 13.904997 0.140605 1.918297 0.998810 45.464109 125.390555 0.469758 0.414686 -1.128026 0.000732 0.005924 -0.039594 0.040041 0.002648 -0.003962 -0.007338 -0.011575 0.332684 -0.061844 -0.049482 0.111326 18.851194 18.970131 -0.061504 0.322149 19.523215 0.313523 18.060238 -0.000000 27 Zn 1.104411 14.159538 37.368617 0.947311 89.520401 0.17785656E+04 0.56211593E+05 16.798747 14.121660 -0.047620 1.858178 0.998473 45.982778 127.522041 0.460911 0.420468 -1.123121 0.025254 0.027330 0.010740 0.038731 0.060160 0.035726 0.040161 -0.076328 -0.086836 -0.064858 -0.041317 0.106175 21.097087 23.025942 -6.329273 1.052790 21.237207 -0.183102 19.028112 0.000000 28 Zn -1.559974 12.312179 37.494676 1.017924 77.840576 0.16063167E+04 0.49460142E+05 15.462551 13.526441 0.170006 1.929164 0.999493 44.341362 121.127929 0.465709 0.427137 -1.119412 -0.065509 -0.014784 0.026486 0.072190 0.014383 -0.060855 -0.012018 0.163119 0.086256 -0.097624 -0.015832 0.113455 18.335628 14.326896 1.285994 -0.099117 25.940614 0.278605 14.739375 0.000001 29 Zn 0.570478 14.374074 11.324271 0.931160 89.561949 0.18627713E+04 0.59529653E+05 16.826821 14.458786 0.001047 1.865642 0.998787 46.506771 129.493160 0.455404 0.420858 -1.123390 0.000959 0.036960 0.011897 0.038840 0.032645 0.013042 0.037940 -0.137854 -0.129356 -0.058459 -0.049875 0.108334 20.579350 22.624304 -4.076535 1.015573 18.699861 0.003250 20.413887 -0.000000 30 Zn -0.193501 12.556776 8.920597 0.950623 83.361996 0.17556713E+04 0.55259061E+05 15.891182 13.932018 0.136764 1.916612 0.998830 45.551287 125.696182 0.469386 0.414587 -1.128093 -0.006079 -0.002261 -0.037625 0.038180 0.004483 0.009300 -0.001158 0.011906 0.338681 -0.063994 -0.049432 0.113426 18.884197 19.364471 0.275855 -0.431672 19.194085 0.118587 18.094034 -0.000000 31 Zn -2.034725 12.548187 11.430098 0.949428 89.399053 0.17758427E+04 0.56102724E+05 16.783538 14.110773 -0.042085 1.859846 0.998526 45.945850 127.383947 0.461103 0.420464 -1.123150 -0.036650 0.006492 0.012187 0.039165 0.002676 -0.052876 0.006787 0.138900 -0.085382 -0.060183 -0.044496 0.104679 21.072990 16.193598 2.384826 -0.362984 28.008046 1.006586 19.017327 0.000000 32 Zn 0.897327 11.164441 11.556157 1.016004 78.042263 0.16115428E+04 0.49663080E+05 15.489339 13.548969 0.166228 1.927860 0.999461 44.400321 121.353969 0.465278 0.427171 -1.119351 0.046212 -0.049871 0.027821 0.073462 -0.078784 0.040326 -0.046988 -0.058151 0.080256 -0.097734 -0.016396 0.114129 18.367900 24.191696 4.390251 -0.191584 16.144753 -0.226068 14.767252 0.000001 33 Zn -1.953552 11.978519 63.200531 0.931491 89.622438 0.18643887E+04 0.59597854E+05 16.838309 14.468126 -0.006414 1.863424 0.998819 46.523036 129.581856 0.455085 0.421036 -1.123203 -0.031493 -0.017229 0.010572 0.037422 0.043540 -0.040038 -0.007108 0.122396 -0.130197 -0.059030 -0.048547 0.107577 20.594319 16.163011 0.336802 -0.512637 25.190376 0.879810 20.429568 -0.000000 34 Zn 0.002264 12.225543 60.796856 0.953006 83.227697 0.17517677E+04 0.55108233E+05 15.879141 13.920106 0.133151 1.915856 0.998969 45.500463 125.544250 0.469382 0.414801 -1.127892 0.004523 -0.005098 -0.037054 0.037676 -0.006217 -0.003068 0.008130 -0.001644 0.341810 -0.063293 -0.051097 0.114390 18.870856 19.466085 -0.210854 0.114517 19.067679 -0.434882 18.078805 -0.000000 35 Zn 0.930314 10.635291 63.306358 0.949375 89.509098 0.17784856E+04 0.56215163E+05 16.807843 14.129973 -0.055750 1.855982 0.998489 45.964429 127.527950 0.460298 0.420982 -1.122643 0.011207 -0.034969 0.011710 0.038542 -0.061446 0.018814 -0.049749 -0.061892 -0.087937 -0.061643 -0.042368 0.104011 21.106617 27.172825 3.933475 -0.686106 17.105500 -0.821893 19.041526 0.000000 36 Zn 0.662647 13.866395 63.432417 1.015712 77.981280 0.16101070E+04 0.49606818E+05 15.479937 13.541737 0.172468 1.929575 0.999448 44.389674 121.302504 0.465473 0.427096 -1.119422 0.020302 0.065015 0.028651 0.073892 0.062734 0.021839 0.059479 -0.106176 0.083695 -0.096402 -0.017997 0.114399 18.355536 21.942530 -5.674426 0.289822 18.366604 -0.053478 14.757473 0.000001 37 Zn 9.396926 7.681085 76.169012 0.931619 89.532394 0.18617559E+04 0.59489652E+05 16.824644 14.455697 -0.004358 1.864305 0.998807 46.493334 129.451493 0.455408 0.420907 -1.123346 -0.032007 0.018068 0.012611 0.038858 -0.074499 -0.026961 0.029352 0.011162 -0.130755 -0.056619 -0.050368 0.106987 20.578975 23.212363 3.739280 0.505420 18.113686 0.880266 20.410876 -0.000000 38 Zn 10.588763 6.110811 73.766116 0.954331 83.111909 0.17484509E+04 0.54975080E+05 15.862260 13.904997 0.140605 1.918297 0.998810 45.464109 125.390555 0.469758 0.414686 -1.128026 -0.000732 -0.005924 -0.039594 0.040041 0.002648 0.003962 0.007338 -0.011575 0.332684 -0.061844 -0.049482 0.111326 18.851194 18.970130 -0.061504 -0.322149 19.523215 -0.313523 18.060238 -0.000000 39 Zn 9.675589 4.511970 76.275617 0.947311 89.520401 0.17785656E+04 0.56211593E+05 16.798747 14.121660 -0.047620 1.858178 0.998473 45.982778 127.522041 0.460911 0.420468 -1.123121 -0.025254 -0.027330 0.010740 0.038731 0.060160 -0.035726 -0.040161 -0.076328 -0.086836 -0.064858 -0.041317 0.106175 21.097087 23.025942 -6.329273 -1.052790 21.237207 0.183102 19.028112 0.000000 40 Zn 12.339974 6.359329 76.401676 1.017924 77.840577 0.16063167E+04 0.49460143E+05 15.462551 13.526442 0.170006 1.929164 0.999493 44.341362 121.127930 0.465709 0.427137 -1.119412 0.065509 0.014784 0.026486 0.072190 0.014383 0.060855 0.012018 0.163119 0.086256 -0.097624 -0.015832 0.113455 18.335629 14.326896 1.285994 0.099117 25.940614 -0.278605 14.739375 0.000001 41 Zn 10.209522 4.297434 50.231271 0.931160 89.561951 0.18627713E+04 0.59529655E+05 16.826821 14.458786 0.001047 1.865642 0.998787 46.506772 129.493161 0.455404 0.420858 -1.123390 -0.000959 -0.036960 0.011897 0.038840 0.032645 -0.013042 -0.037940 -0.137854 -0.129356 -0.058459 -0.049875 0.108334 20.579350 22.624304 -4.076535 -1.015573 18.699861 -0.003250 20.413886 -0.000000 42 Zn 10.973501 6.114732 47.827597 0.950623 83.361996 0.17556713E+04 0.55259061E+05 15.891182 13.932018 0.136764 1.916612 0.998830 45.551287 125.696182 0.469386 0.414587 -1.128093 0.006079 0.002261 -0.037625 0.038180 0.004483 -0.009300 0.001158 0.011906 0.338681 -0.063994 -0.049432 0.113426 18.884197 19.364471 0.275855 0.431672 19.194085 -0.118587 18.094034 -0.000000 43 Zn 12.814725 6.123321 50.337098 0.949428 89.399052 0.17758427E+04 0.56102723E+05 16.783538 14.110773 -0.042085 1.859846 0.998526 45.945850 127.383946 0.461103 0.420464 -1.123150 0.036650 -0.006492 0.012187 0.039165 0.002676 0.052876 -0.006787 0.138900 -0.085382 -0.060183 -0.044496 0.104679 21.072990 16.193597 2.384826 0.362984 28.008046 -1.006586 19.017327 0.000000 44 Zn 9.882673 7.507067 50.463157 1.016004 78.042263 0.16115428E+04 0.49663080E+05 15.489339 13.548969 0.166228 1.927860 0.999461 44.400320 121.353968 0.465278 0.427171 -1.119351 -0.046212 0.049871 0.027821 0.073462 -0.078784 -0.040326 0.046988 -0.058151 0.080256 -0.097734 -0.016396 0.114129 18.367901 24.191697 4.390251 0.191584 16.144753 0.226068 14.767253 0.000001 45 Zn 12.733552 6.692989 24.293531 0.931491 89.622439 0.18643887E+04 0.59597855E+05 16.838308 14.468126 -0.006414 1.863424 0.998819 46.523037 129.581857 0.455085 0.421036 -1.123203 0.031493 0.017229 0.010572 0.037421 0.043540 0.040038 0.007108 0.122396 -0.130197 -0.059030 -0.048547 0.107577 20.594318 16.163011 0.336802 0.512637 25.190376 -0.879810 20.429568 -0.000000 46 Zn 10.777736 6.445965 21.889856 0.953006 83.227697 0.17517677E+04 0.55108233E+05 15.879141 13.920106 0.133151 1.915856 0.998969 45.500463 125.544250 0.469382 0.414801 -1.127892 -0.004523 0.005098 -0.037054 0.037676 -0.006217 0.003068 -0.008130 -0.001644 0.341810 -0.063293 -0.051097 0.114390 18.870856 19.466085 -0.210854 -0.114517 19.067679 0.434882 18.078805 -0.000000 47 Zn 9.849686 8.036217 24.399358 0.949375 89.509098 0.17784856E+04 0.56215163E+05 16.807843 14.129973 -0.055750 1.855982 0.998489 45.964429 127.527950 0.460298 0.420982 -1.122643 -0.011207 0.034969 0.011710 0.038542 -0.061446 -0.018814 0.049749 -0.061892 -0.087937 -0.061643 -0.042368 0.104011 21.106617 27.172825 3.933475 0.686106 17.105500 0.821893 19.041526 0.000000 48 Zn 10.117353 4.805113 24.525417 1.015712 77.981279 0.16101070E+04 0.49606817E+05 15.479937 13.541737 0.172468 1.929575 0.999448 44.389674 121.302504 0.465473 0.427096 -1.119422 -0.020302 -0.065015 0.028651 0.073892 0.062734 -0.021839 -0.059479 -0.106176 0.083695 -0.096402 -0.017997 0.114399 18.355536 21.942530 -5.674425 -0.289822 18.366604 0.053478 14.757473 0.000001 49 H 12.014310 8.833490 71.775634 0.127910 0.893521 0.64094830E+01 0.60812449E+02 1.650546 1.571199 -1.303709 2.269388 0.994168 3.756172 11.082233 0.446957 1.444343 -0.673313 -0.023480 -0.023770 0.010272 0.034955 0.005756 -0.005312 -0.000230 -0.001943 0.010422 -0.008915 0.001025 0.007890 1.714670 1.900342 0.414647 -0.073112 1.708390 -0.014161 1.535277 -0.000000 50 H -6.154302 11.787323 70.592861 0.113063 1.161965 0.83491491E+01 0.80988137E+02 1.683488 1.583504 -0.796234 2.497252 0.999598 3.184317 8.228665 0.560660 1.126231 -0.748726 0.027063 0.021267 -0.010303 0.035928 0.013530 -0.006747 0.006829 0.001158 0.027452 -0.021158 0.008961 0.012197 1.732920 1.867635 0.520953 -0.211078 1.784926 -0.121699 1.546199 0.000000 51 H 14.554078 10.323477 68.989892 0.123934 1.131232 0.81202958E+01 0.78779303E+02 1.695669 1.593966 -0.942860 2.438189 0.998646 3.234676 8.555213 0.538082 1.173323 -0.735862 0.016619 0.002595 -0.038350 0.041877 0.012114 -0.011601 -0.002064 0.004571 0.030262 -0.018736 -0.000824 0.019560 1.752372 1.554296 0.059201 -0.316422 1.445594 0.087662 2.257224 -0.000000 52 H 12.474616 9.776402 74.320151 0.139708 0.860294 0.63791525E+01 0.59756727E+02 1.550542 1.519864 -0.804741 2.500756 0.998851 3.448013 9.732969 0.481509 1.357931 -0.691745 -0.000429 -0.022657 0.010117 0.024817 0.000643 0.001581 -0.001228 -0.009536 0.002398 -0.005647 0.000895 0.004752 1.571252 1.389048 0.205287 -0.036384 1.739601 -0.230415 1.585108 -0.000000 53 H 11.852610 11.156226 73.861049 0.134683 1.046291 0.81266666E+01 0.78710219E+02 1.609617 1.592879 -0.636147 2.571132 0.999994 3.154330 8.285355 0.540136 1.170804 -0.737627 -0.017037 0.014331 -0.001117 0.022291 -0.003935 0.000864 0.000973 -0.004418 -0.011179 -0.004548 -0.001844 0.006392 1.618061 1.918428 -0.233252 0.079507 1.495337 0.052671 1.440419 -0.000001 54 H -7.489944 13.047650 73.090690 0.133150 1.099488 0.85286880E+01 0.83237748E+02 1.634803 1.608853 -0.683584 2.547327 0.999933 3.161971 8.217507 0.551425 1.138104 -0.746166 -0.013644 0.017035 -0.004159 0.022218 -0.004267 0.000947 -0.000961 0.001750 -0.008021 -0.003111 -0.002792 0.005903 1.624228 1.417379 -0.205993 0.040210 1.982125 -0.055467 1.473181 -0.000000 55 H -6.101480 12.319461 73.316351 0.130293 1.203633 0.96105736E+01 0.97159033E+02 1.773963 1.738551 -0.801004 2.491981 0.999384 3.331401 8.967361 0.513707 1.179389 -0.735593 0.022338 -0.002978 0.000823 0.022550 -0.001812 -0.000087 -0.000763 0.013031 -0.003955 -0.006223 -0.001198 0.007422 1.790128 2.165405 0.259599 0.200837 1.539178 0.035804 1.665802 0.000001 56 H 15.533980 10.231986 74.460217 0.127004 1.127259 0.89096203E+01 0.89402925E+02 1.768001 1.728178 -0.791653 2.496077 0.999198 3.455851 9.621504 0.485584 1.257039 -0.715704 0.013910 -0.001335 -0.018176 0.022927 -0.002978 -0.003349 -0.001850 0.013936 0.004860 -0.009000 0.000856 0.008144 1.782208 1.678989 -0.120850 -0.233770 1.589894 0.274252 2.077743 -0.000000 57 H 14.504490 9.767066 75.565175 0.137951 0.994630 0.76463657E+01 0.74476885E+02 1.674276 1.637427 -0.891041 2.458973 0.997888 3.464938 9.770672 0.478233 1.314922 -0.701731 -0.014906 -0.016127 0.009258 0.023832 0.001382 0.000079 -0.005407 0.001330 -0.006644 -0.006556 0.001534 0.005022 1.695767 1.563078 0.333794 -0.092440 1.852357 -0.180040 1.671865 -0.000000 58 H 13.217358 13.254904 75.285045 0.122596 1.153756 0.89267465E+01 0.88140749E+02 1.688078 1.644744 -0.716947 2.523201 0.999877 3.245245 8.488974 0.545868 1.136409 -0.746284 0.000291 0.018902 -0.010669 0.021707 0.001921 0.004346 -0.001651 -0.009044 0.001767 -0.007747 0.002871 0.004875 1.690194 1.478139 -0.204829 0.131362 1.955524 -0.232509 1.636919 -0.000001 59 H 12.768910 12.056193 76.218813 0.131675 1.101666 0.85978620E+01 0.85912104E+02 1.766869 1.715269 -0.932162 2.430193 0.998109 3.535318 9.973806 0.477680 1.283232 -0.708689 -0.013954 -0.012898 0.011611 0.022268 0.004644 -0.000601 0.000682 0.002198 -0.011911 -0.004463 -0.002295 0.006757 1.785424 1.942110 0.258096 -0.342395 1.531490 -0.158396 1.882672 -0.000000 60 H -4.233306 10.551269 76.600102 0.130543 1.043326 0.77048147E+01 0.73581539E+02 1.586968 1.538962 -0.936685 2.443621 0.998922 3.150035 8.196031 0.556384 1.152722 -0.741056 0.019275 -0.030940 -0.006485 0.037025 -0.004923 0.000476 0.010219 -0.013964 -0.019868 -0.012237 -0.003792 0.016029 1.576597 1.662950 -0.232610 0.079797 1.611143 0.152352 1.455699 0.000000 61 H -4.934006 13.938281 0.754796 0.104085 1.240009 0.92026578E+01 0.92156104E+02 1.805685 1.698243 -0.989593 2.400715 0.998277 3.406357 9.166012 0.520448 1.175216 -0.735252 0.010058 0.028760 0.029477 0.042393 -0.006389 0.005788 0.015097 -0.013680 -0.012765 -0.019027 -0.000029 0.019056 1.886242 1.743342 0.267558 0.346397 1.898360 0.422309 2.017023 0.000000 62 H -6.976816 14.209018 77.463837 0.120478 1.111668 0.80837625E+01 0.77807298E+02 1.640061 1.564166 -0.763051 2.518349 0.999825 3.112954 8.021208 0.560681 1.134967 -0.747049 -0.020804 0.028557 0.005883 0.035818 -0.007932 0.010305 0.011337 -0.000970 -0.019061 -0.020879 0.009354 0.011525 1.643483 1.588660 -0.324557 -0.017082 1.923116 0.144381 1.418674 -0.000000 63 H 15.377670 7.776683 63.589601 0.136974 1.033998 0.76880535E+01 0.73652664E+02 1.605683 1.560657 -0.931861 2.454624 0.999057 3.137007 8.274062 0.538151 1.188037 -0.732779 -0.014535 0.038586 0.002200 0.041292 -0.003060 -0.002604 -0.005572 -0.021136 -0.029738 -0.012573 -0.004391 0.016964 1.598965 1.650045 -0.222521 -0.172892 1.703700 -0.036612 1.443151 -0.000000 64 H 17.761128 3.738036 63.589601 0.124201 1.079130 0.76429621E+01 0.72363371E+02 1.591321 1.506802 -0.799851 2.504534 0.999730 3.046353 7.723325 0.580720 1.113992 -0.752378 0.014852 -0.030112 -0.001748 0.033621 -0.004459 -0.012575 -0.006361 -0.006952 -0.027159 -0.019728 0.009526 0.010203 1.607387 1.503616 -0.305775 -0.076816 1.983428 0.004771 1.335115 -0.000000 65 H 15.851990 3.941555 64.842406 0.110506 1.190801 0.87139835E+01 0.85824833E+02 1.738242 1.636681 -0.984947 2.408335 0.998192 3.306568 8.738666 0.539470 1.152770 -0.741004 -0.008288 -0.031832 0.020357 0.038683 -0.004934 -0.006530 -0.009816 -0.020817 -0.020484 -0.017038 -0.000910 0.017949 1.813182 1.668514 0.292017 -0.297567 1.964049 -0.381284 1.806984 -0.000000 66 H -4.535146 8.292017 61.356339 0.131045 1.054029 0.82482624E+01 0.81151733E+02 1.687016 1.660337 -0.710587 2.538439 0.999656 3.366628 9.268440 0.496717 1.253318 -0.716536 -0.014446 0.008953 -0.015065 0.022711 -0.004996 0.002113 0.000359 0.010536 0.008574 -0.008798 0.002080 0.006718 1.695558 1.608689 -0.154768 0.175053 1.631307 -0.304678 1.846678 -0.000000 67 H -3.402168 8.484333 62.445735 0.134864 0.943877 0.72097156E+01 0.69645954E+02 1.650594 1.616051 -0.980889 2.415144 0.996851 3.578993 10.264247 0.466772 1.358386 -0.691583 0.013966 0.015362 0.013905 0.024988 0.000201 0.000708 0.004995 0.005100 -0.006404 -0.006828 0.002747 0.004081 1.678523 1.621706 0.351877 0.133547 1.739868 0.194098 1.673996 -0.000000 68 H -1.780856 6.195206 62.671396 0.139805 1.048099 0.80596149E+01 0.78951709E+02 1.686277 1.643519 -0.826722 2.488526 0.999038 3.382843 9.336572 0.497499 1.256800 -0.715011 0.018397 0.014276 0.010182 0.025415 0.003069 0.005651 0.000107 0.001162 -0.016859 -0.008492 0.000883 0.007608 1.701639 1.807512 0.198439 0.305352 1.459905 0.098343 1.837501 -0.000000 69 H -2.198042 5.058112 61.652032 0.127226 1.133923 0.87187672E+01 0.85463228E+02 1.657554 1.617121 -0.736428 2.515594 0.999859 3.206650 8.319944 0.555547 1.124763 -0.749243 0.002354 -0.014459 -0.012800 0.019454 0.000911 -0.003072 0.000740 -0.007782 0.007518 -0.006361 0.002615 0.003745 1.659426 1.469470 -0.196401 -0.137937 1.900376 0.227942 1.608432 -0.000000 70 H -1.612688 8.559019 61.177367 0.129441 0.896206 0.67690687E+01 0.64320700E+02 1.589480 1.562337 -0.872475 2.463865 0.997758 3.523639 9.999346 0.476686 1.352234 -0.692860 -0.002050 0.020302 0.011724 0.023533 0.000473 -0.002456 0.002656 -0.011869 0.004556 -0.007484 0.000871 0.006614 1.612077 1.455050 0.191773 -0.001089 1.733847 0.243231 1.647334 -0.000000 71 H -0.934626 7.253881 60.593762 0.131562 1.082094 0.85047552E+01 0.83556717E+02 1.666048 1.645534 -0.624310 2.576073 0.999995 3.230955 8.629043 0.522159 1.193942 -0.731894 0.015327 -0.015282 -0.000433 0.021648 -0.004603 -0.001265 -0.000811 -0.003920 -0.013215 -0.005306 -0.001900 0.007206 1.680327 2.034753 -0.214387 -0.098997 1.545176 -0.072487 1.461053 0.000000 72 H 16.993592 6.385656 59.986813 0.125707 1.246799 0.10088311E+02 0.10331903E+03 1.823540 1.786549 -0.821643 2.478992 0.999178 3.398482 9.232405 0.504083 1.186431 -0.733889 -0.022041 0.007475 0.005163 0.023840 -0.002938 0.000880 0.002412 0.016451 -0.000755 -0.009314 0.000430 0.008884 1.837988 2.277018 0.201805 -0.184256 1.527675 -0.033125 1.709272 -0.000000 73 H 18.283958 5.543571 59.652212 0.130215 1.133377 0.88480450E+01 0.87296806E+02 1.681779 1.649024 -0.706209 2.537258 0.999839 3.212296 8.439399 0.538663 1.152492 -0.742591 0.012781 -0.016898 -0.002359 0.021318 -0.003780 0.001153 0.002374 -0.001097 -0.004661 -0.004876 0.000086 0.004790 1.675979 1.398732 -0.143115 -0.046748 2.083812 0.142438 1.545394 -0.000000 74 H -0.915222 9.655037 58.632849 0.121305 0.931693 0.66222259E+01 0.63350820E+02 1.691661 1.591146 -1.368545 2.229851 0.993671 3.880114 11.498075 0.446591 1.433664 -0.674511 0.025897 0.021517 0.012147 0.035794 0.003964 0.002853 -0.000952 0.000416 0.004433 -0.005718 0.001476 0.004242 1.776551 2.086566 0.428476 0.157094 1.660086 0.027494 1.583002 -0.000000 75 H -3.486252 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36.452084 0.52881677E+03 0.12615129E+05 8.653636 6.993355 0.560650 2.223312 0.998220 27.717581 71.740230 0.740325 0.346814 -1.152959 0.018421 -0.008410 0.007483 0.021589 0.003021 0.034996 0.032316 0.133747 -0.042022 -0.077855 -0.009563 0.087418 10.316322 13.568507 -3.938296 4.255732 8.818292 -2.997388 8.562166 -0.000000 1373 O 13.432096 4.419546 51.116795 -0.557126 37.581619 0.49289521E+03 0.11570281E+05 8.923986 6.770951 0.555372 2.234008 0.998354 27.089647 69.888286 0.748067 0.348800 -1.149618 -0.005436 -0.025873 0.007742 0.027549 0.029374 -0.041504 -0.002942 -0.112462 0.000600 -0.082717 0.016368 0.066348 12.153911 6.399176 0.791020 -0.202143 20.042168 -7.579517 10.020389 0.000000 1374 O 1.069376 13.635055 60.023385 -0.534835 35.512746 0.52731256E+03 0.12557945E+05 8.458044 7.016859 0.570944 2.263676 0.995742 26.410959 68.081578 0.734526 0.350146 -1.151338 0.012309 0.021558 -0.015444 0.029237 0.009168 0.019691 0.035158 -0.020889 -0.154788 -0.066944 0.012200 0.054744 9.921640 6.950155 2.135645 -0.982353 15.419831 -0.133457 7.394934 -0.000000 1375 O 0.978501 15.058384 61.762528 -0.578513 35.685625 0.51821125E+03 0.12326700E+05 8.556052 6.994676 0.572120 2.237948 0.997280 27.500070 71.586530 0.727288 0.354046 -1.144511 -0.004115 0.000030 -0.032298 0.032560 -0.033206 -0.003251 -0.007172 0.104769 0.124791 -0.083307 0.040453 0.042854 10.178391 6.314722 -0.041137 -2.653366 7.636643 -1.615826 16.583809 -0.000000 1376 O 8.544444 4.170841 51.250635 -0.504332 29.986582 0.40498644E+03 0.90654058E+04 7.608711 6.119844 0.598952 2.268843 0.998252 25.877472 65.530326 0.789020 0.346794 -1.149460 -0.022620 -0.000637 -0.012206 0.025711 -0.041834 0.032660 0.036703 0.014397 -0.088341 -0.077712 0.020510 0.057202 9.416387 11.507792 -4.843018 -3.346057 9.872696 1.486480 6.868672 -0.000001 1377 O 8.215869 6.213878 50.596219 -0.584071 40.046071 0.59846305E+03 0.14768060E+05 9.314036 7.577461 0.293597 2.136602 0.996737 28.104027 74.690114 0.689888 0.359784 -1.139098 -0.049346 -0.039824 -0.024127 0.067846 0.046109 0.038078 -0.024466 -0.008143 0.036120 -0.075239 0.030260 0.044979 11.243674 12.721262 2.113377 -4.844201 9.250989 -3.609121 11.758772 -0.000000 1378 O 0.761930 10.563966 60.105090 -0.535547 36.528090 0.54460623E+03 0.13093828E+05 8.660984 7.173149 0.424594 2.216074 0.994675 26.580987 69.173712 0.719041 0.354298 -1.146286 0.014075 -0.024465 -0.014851 0.031893 0.000552 0.034566 -0.024303 -0.015196 -0.171075 -0.074903 0.028817 0.046086 10.266105 12.369009 -5.127725 0.218812 10.933607 0.760026 7.495699 -0.000000 1379 O 1.808453 9.631137 61.841898 -0.556661 33.226860 0.48260815E+03 0.11287768E+05 8.142107 6.726345 0.540454 2.231250 0.998113 27.084974 70.125191 0.744900 0.351556 -1.145473 -0.004450 -0.010236 -0.021007 0.023788 0.045863 0.000572 -0.007718 -0.005139 0.188281 -0.077548 0.014001 0.063548 9.699533 7.347785 -0.676514 -1.850511 5.645713 1.345401 16.105101 0.000000 1380 O 10.859449 6.521024 23.804081 -1.022311 57.631852 0.13038607E+04 0.38917905E+05 11.263069 10.598684 -0.104345 1.883303 0.998509 37.833500 109.000260 0.635161 0.323075 -1.175335 0.002510 0.005509 -0.010633 0.012236 -0.000758 0.006248 0.004623 -0.001226 -0.013611 -0.009904 0.003151 0.006753 12.742044 13.132118 -0.773766 0.065086 12.510351 0.129276 12.583663 -0.000000 1381 O 13.899301 7.040652 22.709238 -0.547466 33.355907 0.48307608E+03 0.11279565E+05 8.126251 6.706469 0.649397 2.272052 0.998200 26.766396 68.804604 0.751321 0.349143 -1.149673 0.015622 0.004582 -0.021495 0.026965 -0.013268 0.016874 0.005112 -0.081177 0.173449 -0.073927 0.013674 0.060254 9.660075 6.640947 0.671140 -1.827776 6.271981 1.393936 16.067296 -0.000001 1382 O 12.534337 6.290804 21.086816 -0.534690 35.879275 0.53788345E+03 0.12889263E+05 8.542599 7.116279 0.474940 2.231152 0.995090 26.542031 68.908063 0.723964 0.353060 -1.147541 0.024143 0.004492 -0.019533 0.031378 0.000189 0.033639 -0.008764 0.014043 -0.160808 -0.065864 0.020318 0.045546 10.056701 15.817117 2.130699 -1.293041 6.838677 0.428944 7.514307 -0.000000 1383 O -2.458918 11.066603 12.572408 -0.521651 29.907387 0.42561001E+03 0.96409749E+04 7.564829 6.265853 0.493758 2.229624 0.997903 26.196632 66.618405 0.781659 0.345923 -1.150793 -0.008755 -0.019380 0.002749 0.021443 -0.040920 0.041232 0.009449 -0.059643 -0.008356 -0.073381 0.018793 0.054589 8.786767 5.609953 0.382096 -0.925792 14.081680 -2.941063 6.668668 0.000000 1384 O -0.771201 9.843619 11.718788 -0.585741 38.570651 0.55234502E+03 0.13339735E+05 9.082461 7.209222 0.540357 2.210062 0.998008 28.089069 73.495067 0.718740 0.352856 -1.146343 -0.049099 -0.023485 -0.023602 0.059324 0.013362 -0.021413 0.023081 0.110234 0.059971 -0.073833 0.016449 0.057384 11.769283 16.087548 4.702572 -6.187055 9.114885 -2.938173 10.105417 0.000000 1385 O 12.977287 8.298925 25.436618 -0.582724 36.410775 0.52800944E+03 0.12591382E+05 8.649125 6.989130 0.561613 2.223919 0.998268 27.694075 71.672604 0.740353 0.346925 -1.152837 -0.002547 0.023079 0.007853 0.024511 -0.060910 -0.045963 0.014809 -0.064650 -0.046010 -0.079424 -0.010609 0.090032 10.311726 6.590445 -0.087736 0.466572 15.786834 5.182395 8.557900 -0.000000 1386 O 11.016513 9.422763 25.179054 -0.557114 37.538551 0.49219279E+03 0.11548891E+05 8.914626 6.763498 0.564809 2.237154 0.998323 27.081438 69.836822 0.748966 0.348529 -1.149919 0.025369 0.007183 0.009222 0.027932 0.030735 0.023238 -0.035407 0.108431 0.000336 -0.082261 0.016585 0.065676 12.142593 17.300766 5.507944 6.658892 9.116241 3.611153 10.010772 0.000000 1387 O -1.562992 12.780087 34.085645 -0.534914 35.531676 0.52750031E+03 0.12563573E+05 8.461399 7.018001 0.570797 2.263863 0.995598 26.416972 68.100912 0.734480 0.350135 -1.151343 -0.027448 0.000423 -0.014920 0.031243 0.004587 -0.042783 -0.000360 0.024424 -0.150399 -0.067612 0.012425 0.055187 9.927576 15.164847 2.603584 0.609112 7.221751 -0.783615 7.396131 -0.000000 1388 O -2.750194 11.989722 35.824787 -0.574410 35.623318 0.51696185E+03 0.12289995E+05 8.548856 6.988003 0.574470 2.238366 0.997399 27.464869 71.482819 0.727334 0.354225 -1.144326 0.000619 -0.002038 -0.038665 0.038724 -0.029390 0.006654 -0.001283 -0.112858 0.129778 -0.085548 0.039843 0.045705 10.170634 7.264067 0.591178 2.725649 6.675385 -1.489895 16.572449 -0.000000 1389 O 13.675724 5.314285 25.312894 -0.507418 30.033856 0.40577085E+03 0.90872631E+04 7.616214 6.125062 0.596767 2.268105 0.998316 25.899157 65.598492 0.788828 0.346714 -1.149538 0.013636 -0.015503 -0.012245 0.024005 0.013375 -0.047579 0.009719 -0.075448 -0.090622 -0.076183 0.021014 0.055169 9.427361 6.092818 1.713838 0.386734 15.312129 -3.648045 6.877135 -0.000001 1390 O 12.070689 4.008213 24.658478 -0.581710 39.993012 0.59753486E+03 0.14739221E+05 9.306214 7.571568 0.294912 2.137403 0.996827 28.079100 74.605324 0.690169 0.359782 -1.139116 0.062286 -0.022997 -0.022024 0.069953 -0.017762 0.006312 0.043958 0.084796 0.038007 -0.074795 0.034247 0.040547 11.233261 11.938645 -2.555143 5.542943 10.012950 -2.386554 11.748187 -0.000000 1391 O 1.250372 14.049376 34.167349 -0.541171 36.634745 0.54662245E+03 0.13153962E+05 8.675564 7.184380 0.420846 2.214272 0.994664 26.628051 69.318514 0.718811 0.354097 -1.146490 0.015383 0.018979 -0.015973 0.029189 0.007320 0.004451 0.041350 0.017309 -0.166069 -0.073791 0.028380 0.045411 10.284879 6.863564 1.947805 -0.769425 16.482705 -0.193878 7.508367 -0.000000 1392 O 1.534964 15.422105 35.904158 -0.557023 33.280068 0.48359604E+03 0.11317169E+05 8.153252 6.735067 0.539787 2.230777 0.998089 27.094107 70.178704 0.744078 0.351749 -1.145265 0.012118 -0.000018 -0.020110 0.023478 -0.021073 0.005927 0.005058 0.075504 0.187389 -0.074764 0.011615 0.063149 9.713984 5.492052 -0.399499 -0.239719 7.520574 -2.282163 16.129327 0.000000 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 0.000016 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= 3695984 The rms potential error without charges in kcal/mol is= 3.64501 The rms potential error with partial charges in kcal/mol is= 0.86382 The RRMSE value at monopole order= 0.23699 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.87214 The RRMSE value at monopole order with cloud penetration is= 0.23927 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.28583 The RRMSE value at dipole order= 0.07842 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.28028 The RRMSE value at dipole order with cloud penetration= 0.07690 ****************************************************** 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.