560 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 17.425900 0.000000 0.000000 }, { 0.000000 21.520900 0.000000 }, { 0.000000 0.000000 26.832600 }] Cu 12.684661 18.180211 20.975848 0.534590 Cu 13.069774 16.087088 23.475842 0.635982 Cu 13.477888 3.197791 0.888696 0.373675 Cu 13.454189 7.419761 19.273052 0.534703 Cu 13.069076 5.326638 16.773058 0.635777 Cu 12.660962 13.958241 12.527604 0.373592 Cu 4.741239 14.101139 20.975848 0.534532 Cu 4.356126 16.194262 23.475842 0.635935 Cu 3.948012 7.562659 0.888696 0.373520 Cu 3.971711 3.340689 19.273052 0.534567 Cu 4.356824 5.433812 16.773058 0.635735 Cu 4.764938 18.323109 12.527604 0.373597 Cu 4.741239 3.340689 5.856752 0.534480 Cu 4.356126 5.433812 3.356758 0.635944 Cu 3.948012 18.323109 25.943904 0.373541 Cu 3.971711 14.101139 7.559548 0.534558 Cu 4.356824 16.194262 10.059542 0.635952 Cu 4.764938 7.562659 14.304996 0.373722 Cu 12.684661 7.419761 5.856752 0.534565 Cu 13.069774 5.326638 3.356758 0.635996 Cu 13.477888 13.958241 25.943904 0.373576 Cu 13.454189 18.180211 7.559548 0.534550 Cu 13.069076 16.087088 10.059542 0.636001 Cu 12.660962 3.197791 14.304996 0.373891 H 11.684066 16.205238 21.610976 0.366309 H 14.418190 15.981420 25.362174 0.361390 H 12.523994 21.155045 22.472303 0.111306 H 13.273308 19.061061 25.759296 0.102461 H 10.514788 0.277620 25.109947 0.126920 H 14.360684 0.686517 25.890776 0.106318 H 16.404742 17.716005 20.199581 0.102979 H 16.087591 15.073238 23.148484 0.130771 H 10.122705 17.208112 23.859548 0.137446 H 9.676602 14.500782 26.725270 0.101406 H 13.642737 2.386668 19.088712 0.120590 H 13.177466 0.219513 15.772202 0.096211 H 11.922801 20.868817 19.332888 0.124827 H 15.681567 20.821471 18.120055 0.124845 H 12.964870 17.845130 17.696100 0.097429 H 10.852851 14.520151 18.238118 0.111433 H 13.045029 14.292030 15.804401 0.104012 H 10.582749 17.360910 15.391179 0.101195 H 14.454784 5.444788 18.637924 0.366318 H 11.720660 5.220970 14.886726 0.361387 H 13.614856 10.394595 17.776597 0.111329 H 12.865542 8.300611 14.489604 0.102472 H 15.624062 11.038070 15.138953 0.126890 H 11.778166 11.446967 14.358124 0.106214 H 9.734108 6.955555 20.049319 0.103006 H 10.051259 4.312788 17.100416 0.130751 H 16.016145 6.447662 16.389352 0.137452 H 16.462248 3.740332 13.523630 0.101452 H 12.496113 13.147118 21.160188 0.120614 H 12.961384 10.979963 24.476698 0.096281 H 14.216049 10.108367 20.916012 0.124884 H 10.457283 10.061021 22.128845 0.124885 H 13.173980 7.084680 22.552800 0.097426 H 15.285999 3.759701 22.010782 0.111478 H 13.093821 3.531580 24.444499 0.103986 H 15.556101 6.600460 24.857721 0.101241 H 5.741834 16.076112 21.610976 0.366305 H 3.007710 16.299930 25.362174 0.361388 H 4.901906 11.126305 22.472303 0.111258 H 4.152592 13.220289 25.759296 0.102449 H 6.911112 10.482830 25.109947 0.126928 H 3.065216 10.073933 25.890776 0.106300 H 1.021158 14.565345 20.199581 0.103011 H 1.338309 17.208112 23.148484 0.130752 H 7.303195 15.073238 23.859548 0.137448 H 7.749298 17.780568 26.725270 0.101410 H 3.783163 8.373782 19.088712 0.120550 H 4.248434 10.540937 15.772202 0.096054 H 5.503099 11.412533 19.332888 0.124818 H 1.744333 11.459879 18.120055 0.124867 H 4.461030 14.436220 17.696100 0.097351 H 6.573049 17.761199 18.238118 0.111417 H 4.380871 17.989320 15.804401 0.104048 H 6.843151 14.920440 15.391179 0.101209 H 2.971116 5.315662 18.637924 0.366303 H 5.705240 5.539480 14.886726 0.361344 H 3.811044 0.365855 17.776597 0.111274 H 4.560358 2.459839 14.489604 0.102352 H 1.801838 21.243280 15.138953 0.126933 H 5.647734 20.834383 14.358124 0.106279 H 7.691792 3.804895 20.049319 0.102964 H 7.374641 6.447662 17.100416 0.130735 H 1.409755 4.312788 16.389352 0.137448 H 0.963652 7.020118 13.523630 0.101424 H 4.929787 19.134232 21.160188 0.120575 H 4.464516 21.301387 24.476698 0.096225 H 3.209851 0.652083 20.916012 0.124852 H 6.968617 0.699429 22.128845 0.124888 H 4.251920 3.675770 22.552800 0.097410 H 2.139901 7.000749 22.010782 0.111435 H 4.332079 7.228870 24.444499 0.104086 H 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12.964870 7.084680 9.136500 0.097426 H 10.852851 3.759701 8.594482 0.111473 H 13.045029 3.531580 11.028199 0.103997 H 10.582749 6.600460 11.441421 0.101345 H 14.454784 16.205238 8.194676 0.366305 H 11.720660 15.981420 11.945874 0.361391 H 13.614856 21.155045 9.056002 0.111329 H 12.865542 19.061061 12.342996 0.102455 H 15.624062 0.277620 11.693647 0.126919 H 11.778166 0.686517 12.474476 0.106266 H 9.734108 17.716005 6.783281 0.103005 H 10.051259 15.073238 9.732184 0.130763 H 16.016145 17.208112 10.443248 0.137446 H 16.462248 14.500782 13.308970 0.101420 H 12.496113 2.386668 5.672412 0.120620 H 12.961384 0.219513 2.355902 0.096273 H 14.216049 20.868817 5.916588 0.124906 H 10.457283 20.821471 4.703755 0.124877 H 13.173980 17.845130 4.279800 0.097425 H 15.285999 14.520151 4.821818 0.111520 H 13.093821 14.292030 2.388101 0.104001 H 15.556101 17.360910 1.974879 0.101371 C 12.736590 20.442488 23.064230 0.038380 C 13.146099 19.294993 24.846451 0.039943 C 11.330320 0.611194 25.463332 0.030707 C 13.423171 0.829631 25.887288 -0.037631 C 16.045420 17.162918 20.883544 0.037969 C 15.874995 15.726182 22.490280 0.061077 C 10.299578 16.530634 24.502725 0.099686 C 10.058229 15.062263 26.062504 0.044754 C 13.501587 2.141760 18.180965 0.046430 C 13.241941 0.954452 16.368691 0.013824 C 12.832433 20.622402 19.216166 0.022887 C 14.871263 20.586463 18.555816 0.008324 C 12.457776 17.151296 18.102614 -0.003544 C 11.318122 15.333641 18.398845 0.008882 C 12.473459 14.948632 15.425257 -0.013805 C 11.143863 16.622743 15.188057 -0.004719 C 9.863059 19.308551 21.661690 0.488992 C 8.516037 18.594058 21.310451 0.577843 C 13.402260 9.682038 17.184670 0.038428 C 12.992751 8.534543 15.402449 0.039943 C 14.808530 11.371644 14.785568 0.030654 C 12.715679 11.590081 14.361612 -0.037637 C 10.093430 6.402468 19.365356 0.037862 C 10.263855 4.965732 17.758620 0.061260 C 15.839272 5.770184 15.746175 0.099766 C 16.080621 4.301813 14.186396 0.044644 C 12.637263 12.902210 22.067935 0.046481 C 12.896909 11.714902 23.880209 0.013810 C 13.306417 9.861952 21.032734 0.022885 C 11.267587 9.826013 21.693084 0.008294 C 13.681074 6.390846 22.146286 -0.003636 C 14.820728 4.573191 21.850055 0.008797 C 13.665391 4.188182 24.823643 -0.013848 C 14.994987 5.862293 25.060843 -0.004852 C 16.275791 8.548101 18.587210 0.489001 C 0.196913 7.833608 18.938449 0.577845 C 4.689310 11.838862 23.064230 0.038349 C 4.279801 12.986357 24.846451 0.039931 C 6.095580 10.149256 25.463332 0.030715 C 4.002729 9.930819 25.887288 -0.037573 C 1.380480 15.118432 20.883544 0.037925 C 1.550905 16.555168 22.490280 0.061063 C 7.126322 15.750716 24.502725 0.099682 C 7.367671 17.219087 26.062504 0.044752 C 3.924313 8.618690 18.180965 0.046405 C 4.183959 9.805998 16.368691 0.013871 C 4.593467 11.658948 19.216166 0.022853 C 2.554637 11.694887 18.555816 0.008288 C 4.968124 15.130054 18.102614 -0.003543 C 6.107778 16.947709 18.398845 0.008842 C 4.952441 17.332718 15.425257 -0.013490 C 6.282037 15.658607 15.188057 -0.004662 C 7.562841 12.972799 21.661690 0.488995 C 8.909863 13.687292 21.310451 0.577843 C 4.023640 1.078412 17.184670 0.038445 C 4.433149 2.225907 15.402449 0.039894 C 2.617370 20.909706 14.785568 0.030739 C 4.710221 20.691269 14.361612 -0.037390 C 7.332470 4.357982 19.365356 0.037825 C 7.162045 5.794718 17.758620 0.061235 C 1.586628 4.990266 15.746175 0.099754 C 1.345279 6.458637 14.186396 0.044617 C 4.788637 19.379140 22.067935 0.046486 C 4.528991 20.566448 23.880209 0.013828 C 4.119483 0.898498 21.032734 0.022829 C 6.158313 0.934437 21.693084 0.008269 C 3.744826 4.369604 22.146286 -0.003583 C 2.605172 6.187259 21.850055 0.008850 C 3.760509 6.572268 24.823643 -0.013371 C 2.430913 4.898157 25.060843 -0.004692 C 1.150109 2.212349 18.587210 0.489000 C 17.228987 2.926842 18.938449 0.577845 C 4.689310 1.078412 3.768370 0.038406 C 4.279801 2.225907 1.986149 0.039918 C 6.095580 20.909706 1.369268 0.030698 C 4.002729 20.691269 0.945312 -0.037626 C 1.380480 4.357982 5.949056 0.037896 C 1.550905 5.794718 4.342320 0.061039 C 7.126322 4.990266 2.329875 0.099683 C 7.367671 6.458637 0.770096 0.044701 C 3.924313 19.379140 8.651635 0.046468 C 4.183959 20.566448 10.463909 0.013822 C 4.593467 0.898498 7.616434 0.022831 C 2.554637 0.934437 8.276784 0.008250 C 4.968124 4.369604 8.729986 -0.003521 C 6.107778 6.187259 8.433755 0.008833 C 4.952441 6.572268 11.407343 -0.013380 C 6.282037 4.898157 11.644543 -0.004728 C 7.562841 2.212349 5.170910 0.488994 C 8.909863 2.926842 5.522149 0.577847 C 4.023640 11.838862 9.647930 0.038373 C 4.433149 12.986357 11.430151 0.039955 C 2.617370 10.149256 12.047032 0.030754 C 4.710221 9.930819 12.470988 -0.037535 C 7.332470 15.118432 7.467244 0.037956 C 7.162045 16.555168 9.073980 0.061064 C 1.586628 15.750716 11.086425 0.099684 C 1.345279 17.219087 12.646204 0.044714 C 4.788637 8.618690 4.764665 0.046437 C 4.528991 9.805998 2.952391 0.013838 C 4.119483 11.658948 5.799866 0.022863 C 6.158313 11.694887 5.139516 0.008304 C 3.744826 15.130054 4.686314 -0.003533 C 2.605172 16.947709 4.982545 0.008872 C 3.760509 17.332718 2.008957 -0.013790 C 2.430913 15.658607 1.771757 -0.004775 C 1.150109 12.972799 8.245390 0.488991 C 17.228987 13.687292 7.894151 0.577846 C 12.736590 9.682038 3.768370 0.038386 C 13.146099 8.534543 1.986149 0.039932 C 11.330320 11.371644 1.369268 0.030697 C 13.423171 11.590081 0.945312 -0.037646 C 16.045420 6.402468 5.949056 0.037936 C 15.874995 4.965732 4.342320 0.061079 C 10.299578 5.770184 2.329875 0.099693 C 10.058229 4.301813 0.770096 0.044724 C 13.501587 12.902210 8.651635 0.046475 C 13.241941 11.714902 10.463909 0.013829 C 12.832433 9.861952 7.616434 0.022887 C 14.871263 9.826013 8.276784 0.008290 C 12.457776 6.390846 8.729986 -0.003585 C 11.318122 4.573191 8.433755 0.008810 C 12.473459 4.188182 11.407343 -0.013857 C 11.143863 5.862293 11.644543 -0.004870 C 9.863059 8.548101 5.170910 0.488996 C 8.516037 7.833608 5.522149 0.577846 C 13.402260 20.442488 9.647930 0.038374 C 12.992751 19.294993 11.430151 0.039963 C 14.808530 0.611194 12.047032 0.030690 C 12.715679 0.829631 12.470988 -0.037658 C 10.093430 17.162918 7.467244 0.037944 C 10.263855 15.726182 9.073980 0.061068 C 15.839272 16.530634 11.086425 0.099689 C 16.080621 15.062263 12.646204 0.044765 C 12.637263 2.141760 4.764665 0.046473 C 12.896909 0.954452 2.952391 0.013829 C 13.306417 20.622402 5.799866 0.022882 C 11.267587 20.586463 5.139516 0.008311 C 13.681074 17.151296 4.686314 -0.003540 C 14.820728 15.333641 4.982545 0.008868 C 13.665391 14.948632 2.008957 -0.013800 C 14.994987 16.622743 1.771757 -0.004742 C 16.275791 19.308551 8.245390 0.488992 C 0.196913 18.594058 7.894151 0.577844 N 13.021155 19.222037 22.714064 -0.134685 N 13.279756 18.494846 23.864378 -0.149218 N 12.795838 20.524698 24.405323 0.073831 N 11.417450 1.618802 26.296753 -0.209442 N 12.787300 1.728128 26.553273 -0.161202 N 12.505523 0.123745 25.180248 0.088391 N 14.826130 17.153018 21.256786 -0.164698 N 14.704671 16.236443 22.298696 -0.140603 N 16.754132 16.260331 21.616074 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14.726977 5.219464 15.560761 -0.148581 N 14.843207 4.269316 14.550514 -0.155493 N 16.755874 5.243137 14.879213 0.069273 N 12.842888 13.736575 23.056448 -0.135680 N 13.019761 12.962899 24.193345 -0.122544 N 12.657651 11.643668 22.543946 0.076048 N 12.729271 8.852407 20.469517 -0.151203 N 11.425117 8.800542 20.895351 -0.206807 N 12.432683 10.499832 21.800951 0.085444 N 13.911096 6.259999 20.877373 -0.134580 N 14.594191 5.096795 20.681495 -0.153687 N 14.287495 5.367528 22.791610 0.078128 N 13.970867 4.291913 26.086117 -0.153414 N 14.801559 5.395720 26.239868 -0.174849 N 14.287495 5.156838 24.149877 0.082795 N 4.404745 13.059313 22.714064 -0.134668 N 4.146144 13.786504 23.864378 -0.149206 N 4.630062 11.756652 24.405323 0.073809 N 6.008450 9.141648 26.296753 -0.209447 N 4.638600 9.032322 26.553273 -0.161224 N 4.920377 10.636705 25.180248 0.088386 N 2.599770 15.128332 21.256786 -0.164700 N 2.721229 16.044907 22.298696 -0.140592 N 0.671768 16.021019 21.616074 0.069536 N 6.014027 16.301436 24.688139 -0.148606 N 6.130257 17.251584 25.698386 -0.155456 N 8.042924 16.277763 25.369687 0.069228 N 4.129938 7.784325 17.192452 -0.135677 N 4.306811 8.558001 16.055555 -0.122553 N 3.944701 9.877232 17.704954 0.076063 N 4.016321 12.668493 19.779383 -0.151175 N 2.712167 12.720358 19.353549 -0.206771 N 3.719733 11.021068 18.447949 0.085428 N 5.198146 15.260901 19.371527 -0.134508 N 5.881241 16.424105 19.567405 -0.153612 N 5.574545 16.153372 17.457290 0.078077 N 5.257917 17.228987 14.162783 -0.153283 N 6.088609 16.125180 14.009032 -0.174743 N 5.574545 16.364062 16.099023 0.082829 N 4.308205 2.298863 17.534836 -0.134593 N 4.566806 3.026054 16.384522 -0.149176 N 4.082888 0.996202 15.843577 0.073813 N 2.704500 19.902098 13.952147 -0.209371 N 4.074350 19.792772 13.695627 -0.161123 N 3.792573 21.397155 15.068652 0.088371 N 6.113180 4.367882 18.992114 -0.164758 N 5.991721 5.284457 17.950204 -0.140567 N 8.041182 5.260569 18.632826 0.069606 N 2.698923 5.540986 15.560761 -0.148608 N 2.582693 6.491134 14.550514 -0.155576 N 0.670026 5.517313 14.879213 0.069279 N 4.583012 18.544775 23.056448 -0.135673 N 4.406139 19.318451 24.193345 -0.122520 N 4.768249 20.637682 22.543946 0.076054 N 4.696629 1.908043 20.469517 -0.151218 N 6.000783 1.959908 20.895351 -0.206834 N 4.993217 0.260618 21.800951 0.085433 N 3.514804 4.500451 20.877373 -0.134418 N 2.831709 5.663655 20.681495 -0.153581 N 3.138405 5.392922 22.791610 0.078065 N 3.455033 6.468537 26.086117 -0.153123 N 2.624341 5.364730 26.239868 -0.174691 N 3.138405 5.603612 24.149877 0.082847 N 4.404745 2.298863 4.118536 -0.134660 N 4.146144 3.026054 2.968222 -0.149209 N 4.630062 0.996202 2.427277 0.073833 N 6.008450 19.902098 0.535847 -0.209439 N 4.638600 19.792772 0.279327 -0.161194 N 4.920377 21.397155 1.652352 0.088375 N 2.599770 4.367882 5.575814 -0.164712 N 2.721229 5.284457 4.533904 -0.140615 N 0.671768 5.260569 5.216526 0.069517 N 6.014027 5.540986 2.144461 -0.148621 N 6.130257 6.491134 1.134214 -0.155515 N 8.042924 5.517313 1.462913 0.069215 N 4.129938 18.544775 9.640148 -0.135677 N 4.306811 19.318451 10.777045 -0.122582 N 3.944701 20.637682 9.127646 0.076047 N 4.016321 1.908043 7.053217 -0.151180 N 2.712167 1.959908 7.479051 -0.206837 N 3.719733 0.260618 8.384651 0.085422 N 5.198146 4.500451 7.461073 -0.134413 N 5.881241 5.663655 7.265195 -0.153553 N 5.574545 5.392922 9.375310 0.078072 N 5.257917 6.468537 12.669817 -0.153106 N 6.088609 5.364730 12.823568 -0.174725 N 5.574545 5.603612 10.733577 0.082837 N 4.308205 13.059313 9.297764 -0.134650 N 4.566806 13.786504 10.448078 -0.149211 N 4.082888 11.756652 10.989023 0.073804 N 2.704500 9.141648 12.880453 -0.209417 N 4.074350 9.032322 13.136973 -0.161211 N 3.792573 10.636705 11.763948 0.088400 N 6.113180 15.128332 7.840486 -0.164708 N 5.991721 16.044907 8.882396 -0.140606 N 8.041182 16.021019 8.199774 0.069520 N 2.698923 16.301436 11.271839 -0.148610 N 2.582693 17.251584 12.282086 -0.155526 N 0.670026 16.277763 11.953387 0.069214 N 4.583012 7.784325 3.776152 -0.135687 N 4.406139 8.558001 2.639255 -0.122554 N 4.768249 9.877232 4.288654 0.076037 N 4.696629 12.668493 6.363083 -0.151194 N 6.000783 12.720358 5.937249 -0.206787 N 4.993217 11.021068 5.031649 0.085421 N 3.514804 15.260901 5.955227 -0.134570 N 2.831709 16.424105 6.151105 -0.153669 N 3.138405 16.153372 4.040990 0.078115 N 3.455033 17.228987 0.746483 -0.153375 N 2.624341 16.125180 0.592732 -0.174841 N 3.138405 16.364062 2.682723 0.082786 N 13.021155 8.461587 4.118536 -0.134680 N 13.279756 7.734396 2.968222 -0.149221 N 12.795838 9.764248 2.427277 0.073834 N 11.417450 12.379252 0.535847 -0.209440 N 12.787300 12.488578 0.279327 -0.161210 N 12.505523 10.884195 1.652352 0.088378 N 14.826130 6.392568 5.575814 -0.164689 N 14.704671 5.475993 4.533904 -0.140606 N 16.754132 5.499881 5.216526 0.069546 N 11.411873 5.219464 2.144461 -0.148605 N 11.295643 4.269316 1.134214 -0.155446 N 9.382976 5.243137 1.462913 0.069234 N 13.295962 13.736575 9.640148 -0.135692 N 13.119089 12.962899 10.777045 -0.122546 N 13.481199 11.643668 9.127646 0.076044 N 13.409579 8.852407 7.053217 -0.151178 N 14.713733 8.800542 7.479051 -0.206810 N 13.706167 10.499832 8.384651 0.085440 N 12.227754 6.259999 7.461073 -0.134566 N 11.544659 5.096795 7.265195 -0.153665 N 11.851355 5.367528 9.375310 0.078128 N 12.167983 4.291913 12.669817 -0.153402 N 11.337291 5.395720 12.823568 -0.174865 N 11.851355 5.156838 10.733577 0.082796 N 13.117695 19.222037 9.297764 -0.134689 N 12.859094 18.494846 10.448078 -0.149215 N 13.343012 20.524698 10.989023 0.073836 N 14.721400 1.618802 12.880453 -0.209461 N 13.351550 1.728128 13.136973 -0.161242 N 13.633327 0.123745 11.763948 0.088394 N 11.312720 17.153018 7.840486 -0.164701 N 11.434179 16.236443 8.882396 -0.140610 N 9.384718 16.260331 8.199774 0.069537 N 14.726977 15.979914 11.271839 -0.148611 N 14.843207 15.029766 12.282086 -0.155439 N 16.755874 16.003587 11.953387 0.069230 N 12.842888 2.976125 3.776152 -0.135689 N 13.019761 2.202449 2.639255 -0.122566 N 12.657651 0.883218 4.288654 0.076041 N 12.729271 19.612857 6.363083 -0.151192 N 11.425117 19.560992 5.937249 -0.206786 N 12.432683 21.260282 5.031649 0.085431 N 13.911096 17.020449 5.955227 -0.134571 N 14.594191 15.857245 6.151105 -0.153664 N 14.287495 16.127978 4.040990 0.078125 N 13.970867 15.052363 0.746483 -0.153392 N 14.801559 16.156170 0.592732 -0.174827 N 14.287495 15.917288 2.682723 0.082787 O 11.953819 16.836015 22.104428 -0.866072 O 14.182940 15.339021 24.851549 -0.882980 O 10.549291 19.385812 20.771652 -0.552442 O 9.873515 19.515152 22.895184 -0.661102 O 14.185031 6.075565 18.144472 -0.866026 O 11.955910 4.578571 15.397351 -0.882957 O 15.589559 8.625362 19.477248 -0.552428 O 16.265335 8.754702 17.353716 -0.661081 O 5.472081 15.445335 22.104428 -0.866066 O 3.242960 16.942329 24.851549 -0.882948 O 6.876609 12.895538 20.771652 -0.552427 O 7.552385 12.766198 22.895184 -0.661109 O 3.240869 4.684885 18.144472 -0.866028 O 5.469990 6.181879 15.397351 -0.882974 O 1.836341 2.135088 19.477248 -0.552417 O 1.160565 2.005748 17.353716 -0.661098 O 5.472081 4.684885 4.728172 -0.866078 O 3.242960 6.181879 1.981051 -0.882986 O 6.876609 2.135088 6.060948 -0.552437 O 7.552385 2.005748 3.937416 -0.661099 O 3.240869 15.445335 8.688128 -0.866076 O 5.469990 16.942329 11.435249 -0.882994 O 1.836341 12.895538 7.355352 -0.552442 O 1.160565 12.766198 9.478884 -0.661113 O 11.953819 6.075565 4.728172 -0.866067 O 14.182940 4.578571 1.981051 -0.882975 O 10.549291 8.625362 6.060948 -0.552441 O 9.873515 8.754702 3.937416 -0.661095 O 14.185031 16.836015 8.688128 -0.866070 O 11.955910 15.339021 11.435249 -0.882968 O 15.589559 19.385812 7.355352 -0.552440 O 16.265335 19.515152 9.478884 -0.661109 F 8.031597 17.913997 22.338140 -0.211128 F 7.590722 19.454894 20.905279 -0.253398 F 8.690296 17.711701 20.309595 -0.232078 F 0.681353 7.153547 17.910760 -0.211126 F 1.122228 8.694444 19.343621 -0.253356 F 0.022654 6.951251 19.939305 -0.232087 F 9.394303 14.367353 22.338140 -0.211132 F 9.835178 12.826456 20.905279 -0.253391 F 8.735604 14.569649 20.309595 -0.232076 F 16.744547 3.606903 17.910760 -0.211121 F 16.303672 2.066006 19.343621 -0.253349 F -0.022654 3.809199 19.939305 -0.232087 F 9.394303 3.606903 4.494461 -0.211129 F 9.835178 2.066006 5.927321 -0.253374 F 8.735604 3.809199 6.523005 -0.232101 F 16.744547 14.367353 8.921840 -0.211130 F 16.303672 12.826456 7.488979 -0.253374 F -0.022654 14.569649 6.893295 -0.232069 F 8.031597 7.153547 4.494461 -0.211125 F 7.590722 8.694444 5.927321 -0.253382 F 8.690296 6.951251 6.523005 -0.232096 F 0.681353 17.913997 8.921840 -0.211132 F 1.122228 19.454894 7.488979 -0.253370 F 0.022654 17.711701 6.893295 -0.232073 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 Cu 12.684661 18.180211 20.975848 0.534590 91.852703 0.14535440E+04 0.43372596E+05 17.992385 13.645521 0.951934 2.160970 0.993576 47.307481 124.579209 0.427303 0.480378 -1.094012 -0.075372 -0.055252 0.072938 0.118548 0.010855 -0.031938 -0.069959 0.022988 -0.002003 -0.078339 -0.000352 0.078690 23.335705 16.296020 2.676678 -1.034915 24.052015 -0.754476 29.659081 0.188455 2 Cu 13.069774 16.087088 23.475842 0.635982 83.461399 0.13497161E+04 0.39490961E+05 16.641349 12.882369 1.159145 2.229848 0.997128 45.778286 118.938741 0.454015 0.461084 -1.106518 -0.003889 -0.004670 0.003161 0.006850 -0.071356 0.087833 -0.121466 0.059897 0.087742 -0.134865 -0.056895 0.191760 21.259110 22.521808 0.398678 -3.493944 20.214483 -6.550681 21.041038 0.399762 3 Cu 13.477888 3.197791 0.888696 0.373675 118.464374 0.17594125E+04 0.55755030E+05 21.282591 14.971876 0.592717 1.986305 0.996819 54.049437 152.753664 0.404551 0.477767 -1.081981 -0.046765 0.124584 0.079088 0.154800 0.091497 0.026516 0.078224 -0.103382 0.161143 -0.133691 -0.014547 0.148237 29.107311 15.351639 5.068856 -3.522983 29.752197 1.217919 42.218098 0.086247 4 Cu 13.454189 7.419761 19.273052 0.534703 91.847278 0.14533590E+04 0.43365717E+05 17.991807 13.644636 0.952007 2.161023 0.993573 47.304238 124.568909 0.427317 0.480377 -1.094013 0.075383 -0.055252 -0.072924 0.118547 -0.011009 -0.031940 0.069940 0.022988 -0.001718 -0.078264 -0.000509 0.078773 23.336040 16.296662 -2.676575 -1.034899 24.049297 0.751500 29.662160 0.188818 5 Cu 13.069076 5.326638 16.773058 0.635777 83.473073 0.13498453E+04 0.39496277E+05 16.644301 12.884029 1.158838 2.229702 0.997130 45.781437 118.955038 0.453924 0.461159 -1.106457 0.003895 -0.004671 -0.003165 0.006856 0.071390 0.087815 0.121379 0.059927 0.087991 -0.134796 -0.056925 0.191721 21.264361 22.528875 -0.399787 -3.496621 20.217675 6.552068 21.046532 0.397099 6 Cu 12.660962 13.958241 12.527604 0.373592 118.483122 0.17597496E+04 0.55768820E+05 21.285287 14.973733 0.592679 1.986263 0.996820 54.052916 152.771653 0.404506 0.477794 -1.081958 0.046821 0.124612 -0.079104 0.154848 -0.091655 0.026534 -0.078206 -0.103642 0.161545 -0.133946 -0.014419 0.148365 29.109805 15.352650 -5.070008 -3.522956 29.760512 -1.220791 42.216253 0.086984 7 Cu 4.741239 14.101139 20.975848 0.534532 91.857293 0.14535692E+04 0.43373587E+05 17.993207 13.645742 0.951849 2.160938 0.993577 47.308356 124.582313 0.427294 0.480385 -1.094007 0.075375 0.055241 0.072941 0.118547 0.010814 0.031935 0.069961 0.023055 -0.002114 -0.078373 -0.000284 0.078656 23.338081 16.296081 2.676782 1.035214 24.054517 0.754339 29.663647 0.187426 8 Cu 4.356126 16.194262 23.475842 0.635935 83.463799 0.13497401E+04 0.39491950E+05 16.641927 12.882668 1.159078 2.229819 0.997129 45.778921 118.941925 0.453999 0.461098 -1.106507 0.003888 0.004664 0.003159 0.006845 -0.071365 -0.087816 0.121478 0.059935 0.087784 -0.134890 -0.056875 0.191764 21.260354 22.522036 0.399106 3.494536 20.216944 6.551335 21.042083 0.399082 9 Cu 3.948012 7.562659 0.888696 0.373520 118.478852 0.17596380E+04 0.55764161E+05 21.284562 14.973001 0.592643 1.986259 0.996820 54.052282 152.766198 0.404528 0.477777 -1.081972 0.046787 -0.124548 0.079170 0.154819 0.091520 -0.026489 -0.078179 -0.103398 0.161067 -0.133703 -0.014493 0.148196 29.111348 15.352984 5.069001 3.523448 29.755393 -1.218334 42.225668 0.085558 10 Cu 3.971711 3.340689 19.273052 0.534567 91.856479 0.14534428E+04 0.43369099E+05 17.993808 13.645570 0.951896 2.160960 0.993575 47.307066 124.580009 0.427274 0.480415 -1.093984 -0.075386 0.055231 -0.072948 0.118553 -0.010968 0.031959 -0.069910 0.023034 -0.001818 -0.078266 -0.000462 0.078729 23.340236 16.297920 -2.676706 1.034810 24.053382 -0.751581 29.669404 -0.266332 11 Cu 4.356824 5.433812 16.773058 0.635735 83.478091 0.13499085E+04 0.39498483E+05 16.644756 12.884156 1.158834 2.229695 0.997130 45.783315 118.959416 0.453932 0.461146 -1.106467 -0.003881 0.004674 -0.003163 0.006849 0.071351 -0.087834 -0.121352 0.059768 0.087812 -0.134714 -0.056968 0.191682 21.265675 22.529214 -0.400830 3.498027 20.219475 -6.552511 21.048336 -0.564698 12 Cu 4.764938 18.323109 12.527604 0.373597 118.482780 0.17597578E+04 0.55769141E+05 21.285281 14.973751 0.592735 1.986286 0.996819 54.053177 152.772445 0.404506 0.477793 -1.081958 -0.046820 -0.124599 -0.079178 0.154875 -0.091638 -0.026517 0.078161 -0.103653 0.161222 -0.133880 -0.014418 0.148298 29.110638 15.352886 -5.070360 3.523869 29.763070 1.216653 42.215958 0.087018 13 Cu 4.741239 3.340689 5.856752 0.534480 91.862775 0.14536298E+04 0.43375877E+05 17.994174 13.646195 0.951700 2.160884 0.993577 47.309887 124.587321 0.427278 0.480397 -1.094000 0.075369 0.055229 -0.072953 0.118545 0.010728 -0.031941 -0.069941 0.023164 -0.002310 -0.078414 -0.000164 0.078578 23.340220 16.298062 2.676600 -1.035205 24.051787 -0.753527 29.670810 0.186970 14 Cu 4.356126 5.433812 3.356758 0.635944 83.467187 0.13497512E+04 0.39492271E+05 16.642319 12.882622 1.159103 2.229826 0.997128 45.779505 118.942570 0.454006 0.461090 -1.106514 0.003878 0.004670 -0.003157 0.006843 -0.071348 0.087843 -0.121474 0.059809 0.087649 -0.134842 -0.056920 0.191762 21.261778 22.525549 0.400529 -3.497334 20.212272 -6.551227 21.047512 0.399395 15 Cu 3.948012 18.323109 25.943904 0.373541 118.481231 0.17597954E+04 0.55770649E+05 21.285077 14.973967 0.592550 1.986220 0.996820 54.053588 152.774205 0.404501 0.477796 -1.081956 0.046817 -0.124617 -0.079110 0.154854 0.091674 0.026509 0.078212 -0.103566 0.161551 -0.133954 -0.014402 0.148356 29.109378 15.351922 5.069483 -3.521121 29.759657 1.222053 42.216555 0.085440 16 Cu 3.971711 14.101139 7.559548 0.534558 91.856832 0.14536115E+04 0.43375013E+05 17.992765 13.645682 0.951886 2.160953 0.993576 47.308134 124.580565 0.427308 0.480367 -1.094021 -0.075366 0.055260 0.072941 0.118549 -0.010804 -0.031935 0.069962 0.023066 -0.002123 -0.078379 -0.000272 0.078651 23.336763 16.295252 -2.676723 -1.036184 24.052667 0.754942 29.662369 0.187510 17 Cu 4.356824 16.194262 10.059542 0.635952 83.462822 0.13497189E+04 0.39491126E+05 16.641687 12.882497 1.159086 2.229826 0.997128 45.778660 118.940463 0.454006 0.461093 -1.106511 -0.003878 0.004664 0.003162 0.006840 0.071363 0.087837 0.121464 0.059899 0.087747 -0.134864 -0.056902 0.191766 21.259986 22.522034 -0.398897 -3.494626 20.216655 6.550390 21.041268 0.399605 18 Cu 4.764938 7.562659 14.304996 0.373722 118.492018 0.17597496E+04 0.55769467E+05 21.287630 14.974549 0.592307 1.986213 0.996816 54.050009 152.770144 0.404457 0.477846 -1.081916 -0.046746 -0.124523 0.079159 0.154782 -0.091692 0.026375 -0.078163 -0.103519 0.161259 -0.133932 -0.014308 0.148240 29.116245 15.354845 -5.070831 -3.524425 29.764861 -1.215458 42.229029 -0.122285 19 Cu 12.684661 7.419761 5.856752 0.534565 91.854830 0.14535405E+04 0.43372548E+05 17.992991 13.645726 0.951900 2.160956 0.993576 47.307767 124.580795 0.427288 0.480394 -1.094002 -0.075366 -0.055258 -0.072936 0.118546 0.010873 0.031942 0.069956 0.022984 -0.001972 -0.078329 -0.000372 0.078702 23.337351 16.297371 2.676932 1.035503 24.049864 0.753212 29.664817 0.188256 20 Cu 13.069774 5.326638 3.356758 0.635996 83.462835 0.13496901E+04 0.39490010E+05 16.641667 12.882254 1.159229 2.229875 0.997128 45.777816 118.937202 0.454017 0.461085 -1.106518 -0.003890 -0.004677 -0.003160 0.006855 -0.071374 -0.087820 0.121489 0.059969 0.087817 -0.134913 -0.056870 0.191782 21.260484 22.524458 0.399585 3.495839 20.211536 6.551098 21.045457 0.399695 21 Cu 13.477888 13.958241 25.943904 0.373576 118.470118 0.17596326E+04 0.55763950E+05 21.283393 14.973016 0.592646 1.986257 0.996820 54.052121 152.765708 0.404526 0.477780 -1.081970 -0.046805 0.124604 -0.079107 0.154838 0.091588 -0.026517 -0.078216 -0.103506 0.161377 -0.133836 -0.014469 0.148305 29.106250 15.350980 5.068784 3.520712 29.755313 -1.222343 42.212458 0.086813 22 Cu 13.454189 18.180211 7.559548 0.534550 91.856394 0.14536291E+04 0.43375674E+05 17.992668 13.645774 0.951861 2.160942 0.993576 47.308573 124.581955 0.427306 0.480368 -1.094021 0.075363 -0.055259 0.072942 0.118548 -0.010799 0.031937 -0.069963 0.023067 -0.002143 -0.078384 -0.000265 0.078649 23.335913 16.295622 -2.676616 1.035935 24.051464 -0.755066 29.660653 0.187605 23 Cu 13.069076 16.087088 10.059542 0.636001 83.460424 0.13496912E+04 0.39490012E+05 16.641131 12.882173 1.159200 2.229870 0.997128 45.777852 118.936908 0.454023 0.461079 -1.106522 0.003885 -0.004664 0.003159 0.006843 0.071359 -0.087830 -0.121471 0.059907 0.087756 -0.134873 -0.056890 0.191763 21.258874 22.521552 -0.398654 3.494042 20.214016 -6.550464 21.041053 0.399867 24 Cu 12.660962 3.197791 14.304996 0.373891 118.468292 0.17594048E+04 0.55755384E+05 21.284205 14.972683 0.592445 1.986274 0.996816 54.046311 152.751571 0.404502 0.477820 -1.081938 0.046745 0.124563 0.079067 0.154767 -0.091658 -0.026408 0.078237 -0.103440 0.161526 -0.133930 -0.014373 0.148303 29.109494 15.352441 -5.069526 3.523299 29.756822 1.216737 42.219219 0.089074 25 H 11.684066 16.205238 21.610976 0.366309 0.552483 0.36444019E+01 0.30862859E+02 1.322855 1.281641 -1.745263 2.150476 0.996262 3.148377 9.600393 0.427916 1.690199 -0.629811 -0.008935 -0.010135 -0.005042 0.014421 0.000210 -0.002690 -0.006966 -0.005454 -0.025438 -0.011611 0.001799 0.009813 1.366128 1.247676 0.106394 0.073041 1.363619 0.113845 1.487088 0.000639 26 H 14.418190 15.981420 25.362174 0.361390 0.715492 0.49915408E+01 0.45449849E+02 1.535915 1.471432 -1.839167 2.102347 0.994887 3.295638 10.213707 0.413553 1.626586 -0.639794 0.002313 0.014741 0.008860 0.017354 0.002903 -0.008832 -0.002931 -0.011827 -0.021674 -0.013946 0.002150 0.011796 1.592717 1.403261 0.107538 0.123613 1.526006 0.130500 1.848883 0.000255 27 H 12.523994 21.155045 22.472303 0.111306 1.675973 0.13559386E+02 0.15276544E+03 2.401642 2.215071 -1.363947 2.236114 0.991798 4.025309 12.302041 0.400640 1.356958 -0.694595 -0.020437 0.027532 -0.040989 0.053440 -0.013972 0.002849 -0.004135 -0.027162 0.056684 -0.028954 0.007853 0.021101 2.445234 1.822406 -0.148222 0.159597 2.782197 -0.685151 2.731098 -0.001208 28 H 13.273308 19.061061 25.759296 0.102461 1.805140 0.14425669E+02 0.16586534E+03 2.561691 2.311063 -1.443629 2.190425 0.991217 4.252093 13.338050 0.383679 1.388414 -0.687279 0.008757 -0.029083 0.033217 0.045009 -0.011258 0.007814 -0.010935 -0.044157 -0.027791 -0.022606 -0.010511 0.033118 2.628617 1.861808 -0.115827 0.322301 2.302225 -0.475839 3.721817 -0.001143 29 H 10.514788 0.277620 25.109947 0.126920 1.484331 0.11046599E+02 0.11873482E+03 2.266242 2.034987 -1.148784 2.352063 0.995593 3.748962 11.345075 0.405350 1.405808 -0.685606 -0.050334 -0.015741 -0.014281 0.054637 0.002156 0.000391 0.018401 0.033453 -0.052464 -0.031758 0.006075 0.025683 2.338880 2.968055 0.530533 0.547697 2.039924 0.392565 2.008661 -0.000902 30 H 14.360684 0.686517 25.890776 0.106318 2.628508 0.24163327E+02 0.31787887E+03 3.418041 3.101580 -1.574185 2.129648 0.990003 4.765959 16.292339 0.311861 1.492934 -0.671077 0.047660 -0.000552 0.004235 0.047851 -0.002961 0.002886 0.033948 0.008975 -0.073435 -0.046199 0.016909 0.029290 3.421820 4.865459 -0.287704 -0.004828 2.831435 0.197533 2.568565 -0.003746 31 H 16.404742 17.716005 20.199581 0.102979 2.337900 0.19404600E+02 0.24164041E+03 3.122586 2.743000 -1.606695 2.100668 0.992745 4.651809 15.468444 0.338270 1.454046 -0.675562 0.014208 0.034000 -0.027654 0.046072 0.010262 -0.002966 -0.022467 0.013538 -0.054259 -0.032774 0.006170 0.026605 3.246545 2.845516 0.229811 -0.469953 3.323570 -1.308656 3.570549 -0.000265 32 H 16.087591 15.073238 23.148484 0.130771 1.496157 0.11792352E+02 0.12771353E+03 2.205100 2.049917 -1.169224 2.335475 0.996840 3.660189 10.804660 0.423220 1.336298 -0.700464 0.000904 -0.034664 0.042951 0.055201 -0.002926 0.003332 -0.017371 0.007523 -0.023062 -0.021623 0.005407 0.016216 2.228876 2.017232 -0.142846 0.031566 2.304682 -0.684723 2.364714 -0.000655 33 H 10.122705 17.208112 23.859548 0.137446 1.029061 0.73178149E+01 0.71769117E+02 1.810838 1.676846 -1.428812 2.211206 0.993658 3.868223 11.603183 0.433425 1.440908 -0.673718 0.001455 0.035303 -0.041384 0.054416 0.000447 -0.002039 -0.012512 0.003352 -0.004580 -0.013817 0.002188 0.011629 1.870609 1.563095 -0.125799 0.093571 2.059745 -0.629925 1.988988 -0.000201 34 H 9.676602 14.500782 26.725270 0.101406 2.422913 0.20426006E+02 0.25824351E+03 3.239859 2.848452 -1.587352 2.118872 0.990975 4.688681 15.829593 0.325233 1.489586 -0.669934 -0.012923 -0.037367 0.023153 0.045819 0.005676 0.006807 -0.022005 0.009604 -0.058018 -0.033933 0.015296 0.018637 3.382938 2.842932 0.288832 -0.479967 3.479940 -1.397011 3.825941 -0.000630 35 H 13.642737 2.386668 19.088712 0.120590 1.517133 0.11815170E+02 0.12882325E+03 2.256018 2.069746 -1.394509 2.227667 0.992029 3.925834 11.867076 0.413168 1.359645 -0.693103 0.011927 0.024228 0.043548 0.051241 -0.003366 0.007258 0.001541 -0.035539 0.034231 -0.025272 0.011759 0.013513 2.308119 1.805546 0.105360 0.245268 2.065738 0.465729 3.053074 -0.000396 36 H 13.177466 0.219513 15.772202 0.096211 2.209571 0.18517781E+02 0.22851161E+03 2.999990 2.669787 -1.724765 2.051257 0.987333 4.862585 16.233845 0.343867 1.443430 -0.675037 0.010025 -0.016311 -0.037768 0.042344 -0.014477 0.000621 -0.006683 -0.032369 0.126586 -0.042851 -0.000363 0.043214 3.105724 2.030543 0.148886 0.143654 3.672959 1.060172 3.613671 -0.002313 37 H 11.922801 20.868817 19.332888 0.124827 1.674498 0.13486779E+02 0.15236665E+03 2.445130 2.242483 -1.366112 2.233733 0.994371 4.016786 12.458559 0.387742 1.398238 -0.686591 -0.050841 0.005833 0.015689 0.053526 -0.011424 -0.012727 -0.011771 0.010971 -0.058847 -0.030238 0.007122 0.023116 2.486654 3.373375 -0.132421 -0.437036 2.062930 -0.158374 2.023658 -0.000387 38 H 15.681567 20.821471 18.120055 0.124845 1.559246 0.11667250E+02 0.12739261E+03 2.365274 2.110922 -1.106530 2.369961 0.995885 3.803221 11.678098 0.391673 1.432212 -0.681025 0.052884 0.013438 -0.012837 0.056055 -0.004030 -0.006950 -0.027351 0.033160 -0.054379 -0.041617 0.014894 0.026723 2.475313 3.214523 0.493649 -0.713800 2.094421 -0.310822 2.116995 -0.000311 39 H 12.964870 17.845130 17.696100 0.097429 2.001177 0.16828214E+02 0.20299130E+03 2.825521 2.556288 -1.693934 2.065520 0.988672 4.737454 15.697046 0.348702 1.456172 -0.672768 0.025102 0.037522 -0.003457 0.045277 0.031243 0.009545 0.009993 -0.037903 0.022549 -0.040555 0.001973 0.038583 2.904999 2.577185 1.019180 -0.337027 3.564473 -0.391552 2.573338 -0.002286 40 H 10.852851 14.520151 18.238118 0.111433 2.042091 0.16768240E+02 0.19943825E+03 2.766259 2.485262 -1.488631 2.176343 0.990511 4.231673 13.335411 0.372818 1.381301 -0.690760 -0.029593 -0.039519 0.005281 0.049653 0.016789 -0.006818 -0.010505 -0.015726 0.030085 -0.023554 -0.000868 0.024422 2.828257 2.623445 0.953997 -0.010188 3.524524 0.168176 2.336802 -0.001939 41 H 13.045029 14.292030 15.804401 0.104012 1.856622 0.15642918E+02 0.18459272E+03 2.665866 2.449660 -1.536713 2.144082 0.990017 4.461199 14.443952 0.360815 1.438551 -0.677329 0.031301 -0.038910 0.007373 0.050479 -0.038229 -0.004934 0.002354 -0.031471 0.047200 -0.049327 0.014679 0.034648 2.700566 2.502992 -0.925901 0.214720 3.217880 -0.245233 2.380826 -0.003633 42 H 10.582749 17.360910 15.391179 0.101195 2.497193 0.20906062E+02 0.26394016E+03 3.234331 2.832036 -1.455273 2.186298 0.990935 4.534535 14.941882 0.337222 1.438655 -0.680682 -0.034962 0.028088 -0.001978 0.044891 -0.023966 0.012116 -0.005018 0.031711 0.091326 -0.043982 0.006434 0.037547 3.350645 3.498815 -1.345730 -0.370631 3.834837 0.467948 2.718283 -0.001910 43 H 14.454784 5.444788 18.637924 0.366318 0.552425 0.36438954E+01 0.30857525E+02 1.322776 1.281563 -1.745253 2.150498 0.996262 3.148168 9.599622 0.427923 1.690229 -0.629808 0.008928 -0.010141 0.005038 0.014420 -0.000212 -0.002690 0.006976 -0.005475 -0.025411 -0.011609 0.001784 0.009826 1.366055 1.247614 -0.106378 0.073030 1.363523 -0.113835 1.487029 0.000648 44 H 11.720660 5.220970 14.886726 0.361387 0.715506 0.49918532E+01 0.45455464E+02 1.536214 1.471698 -1.839329 2.102265 0.994887 3.296297 10.217572 0.413404 1.627073 -0.639717 -0.002302 0.014748 -0.008861 0.017358 -0.002903 -0.008832 0.002932 -0.011853 -0.021631 -0.013944 0.002144 0.011800 1.593059 1.403530 -0.107558 0.123652 1.526273 -0.130535 1.849373 0.000345 45 H 13.614856 10.394595 17.776597 0.111329 1.676031 0.13560283E+02 0.15277953E+03 2.401774 2.215206 -1.364047 2.236076 0.991796 4.025517 12.303221 0.400607 1.357035 -0.694578 0.020446 0.027529 0.040985 0.053438 0.013995 0.002847 0.004136 -0.027149 0.056703 -0.028969 0.007861 0.021108 2.445353 1.822512 0.148221 0.159599 2.782301 0.685152 2.731246 -0.001121 46 H 12.865542 8.300611 14.489604 0.102472 1.805302 0.14427844E+02 0.16590115E+03 2.562074 2.311411 -1.443837 2.190315 0.991215 4.252883 13.342157 0.383596 1.388623 -0.687234 -0.008777 -0.029084 -0.033207 0.045006 0.011255 0.007874 0.010938 -0.044205 -0.027855 -0.022667 -0.010487 0.033154 2.629006 1.862048 0.115852 0.322350 2.302596 0.475961 3.722373 -0.001045 47 H 15.624062 11.038070 15.138953 0.126890 1.484738 0.11050513E+02 0.11879030E+03 2.266854 2.035492 -1.149049 2.351926 0.995587 3.749869 11.349362 0.405247 1.406007 -0.685565 0.050332 -0.015748 0.014279 0.054637 -0.002182 0.000380 -0.018432 0.033468 -0.052461 -0.031791 0.006097 0.025694 2.339532 2.969010 -0.530725 0.547889 2.040440 -0.392700 2.009148 -0.000575 48 H 11.778166 11.446967 14.358124 0.106214 2.633634 0.24222932E+02 0.31889854E+03 3.424102 3.106642 -1.574855 2.129284 0.989992 4.771609 16.324236 0.311382 1.494125 -0.670861 -0.047563 -0.000568 -0.004294 0.047760 0.002973 0.003081 -0.033918 0.008471 -0.073148 -0.046069 0.016649 0.029420 3.427976 4.875145 0.288375 -0.004827 2.836223 -0.198211 2.572560 -0.003374 49 H 9.734108 6.955555 20.049319 0.103006 2.341471 0.19441729E+02 0.24224710E+03 3.127054 2.746574 -1.607735 2.100171 0.992722 4.656845 15.495780 0.337834 1.455054 -0.675365 -0.014186 0.034015 0.027620 0.046056 -0.010232 -0.002948 0.022614 0.013562 -0.054632 -0.032979 0.006304 0.026675 3.251372 2.849591 -0.230051 -0.470725 3.328548 1.311344 3.575977 0.000144 50 H 10.051259 4.312788 17.100416 0.130751 1.497404 0.11805323E+02 0.12790063E+03 2.207161 2.051694 -1.169675 2.335286 0.996832 3.662153 10.815596 0.422798 1.337145 -0.700291 -0.000891 -0.034664 -0.042930 0.055185 0.002894 0.003304 0.017329 0.007588 -0.023058 -0.021594 0.005454 0.016141 2.231004 2.019095 0.143005 0.031536 2.306864 0.685708 2.367054 -0.000159 51 H 16.016145 6.447662 16.389352 0.137452 1.029043 0.73177010E+01 0.71767958E+02 1.810841 1.676851 -1.428837 2.211195 0.993658 3.868266 11.603434 0.433416 1.440938 -0.673713 -0.001456 0.035309 0.041381 0.054417 -0.000448 -0.002037 0.012511 0.003349 -0.004590 -0.013816 0.002188 0.011628 1.870607 1.563097 0.125773 0.093544 2.059717 0.629918 1.989008 -0.000116 52 H 16.462248 3.740332 13.523630 0.101452 2.426360 0.20463318E+02 0.25886216E+03 3.244081 2.851896 -1.588210 2.118406 0.990962 4.693960 15.857688 0.324856 1.490468 -0.669760 0.012879 -0.037376 -0.023086 0.045780 -0.005623 0.006901 0.022101 0.009534 -0.058433 -0.034104 0.015426 0.018678 3.387466 2.846637 -0.289079 -0.480608 3.484638 1.399492 3.831123 0.000150 53 H 12.496113 13.147118 21.160188 0.120614 1.516937 0.11813138E+02 0.12879372E+03 2.255713 2.069487 -1.394308 2.227777 0.992033 3.925269 11.864476 0.413224 1.359538 -0.693126 -0.011913 0.024230 -0.043548 0.051239 0.003369 0.007231 -0.001547 -0.035484 0.034204 -0.025233 0.011732 0.013501 2.307789 1.805330 -0.105338 0.245218 2.065457 -0.465624 3.052581 -0.000400 54 H 12.961384 10.979963 24.476698 0.096281 2.208151 0.18502202E+02 0.22825610E+03 2.997981 2.668122 -1.724261 2.051507 0.987344 4.859811 16.218803 0.344103 1.442844 -0.675150 -0.009930 -0.016334 0.037772 0.042334 0.014339 0.000670 0.006665 -0.032219 0.126279 -0.042649 -0.000461 0.043110 3.103601 2.029442 -0.148767 0.143529 3.670333 -1.059302 3.611028 -0.002419 55 H 14.216049 10.108367 20.916012 0.124884 1.672910 0.13470183E+02 0.15211845E+03 2.442681 2.240411 -1.365516 2.234022 0.994383 4.014160 12.444222 0.388136 1.397376 -0.686760 0.050871 0.005837 -0.015654 0.053544 0.011451 -0.012633 0.011775 0.011058 -0.058798 -0.030187 0.007056 0.023131 2.484101 3.369577 0.132332 -0.436309 2.060973 0.158038 2.021754 -0.000470 56 H 10.457283 10.061021 22.128845 0.124885 1.559371 0.11668720E+02 0.12741613E+03 2.365631 2.111228 -1.106627 2.369909 0.995884 3.803727 11.681031 0.391586 1.432446 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0.18480147E+03 2.667434 2.451017 -1.537154 2.143817 0.990012 4.463505 14.455372 0.360634 1.438894 -0.677259 -0.031255 -0.038949 -0.007379 0.050481 0.038312 -0.005005 -0.002312 -0.031638 0.047406 -0.049478 0.014753 0.034725 2.702162 2.504385 0.926639 0.214812 3.219863 0.245319 2.382238 -0.003710 60 H 15.556101 6.600460 24.857721 0.101241 2.494919 0.20883852E+02 0.26356894E+03 3.231226 2.829665 -1.455553 2.186119 0.990933 4.532711 14.929456 0.337545 1.437774 -0.680839 0.034931 0.028221 0.001995 0.044951 0.024133 0.012194 0.004989 0.031208 0.091054 -0.043943 0.006412 0.037531 3.347243 3.495267 1.343681 -0.370014 3.830622 -0.467162 2.715842 -0.002236 61 H 5.741834 16.076112 21.610976 0.366305 0.552471 0.36442967E+01 0.30861820E+02 1.322853 1.281636 -1.745185 2.150510 0.996263 3.148356 9.600382 0.427909 1.690235 -0.629807 0.008935 0.010135 -0.005043 0.014422 0.000209 0.002688 0.006965 -0.005456 -0.025443 -0.011611 0.001799 0.009812 1.366133 1.247669 0.106392 -0.073036 1.363629 -0.113843 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0.25813941E+03 3.239205 2.847932 -1.587227 2.118941 0.990977 4.687942 15.825875 0.325278 1.489511 -0.669949 0.012934 0.037372 0.023164 0.045832 0.005692 -0.006783 0.022015 0.009630 -0.057984 -0.033933 0.015279 0.018654 3.382232 2.842370 0.288768 0.479862 3.479213 1.396600 3.825115 -0.000620 71 H 3.783163 8.373782 19.088712 0.120550 1.518002 0.11823843E+02 0.12894653E+03 2.257178 2.070726 -1.395078 2.227357 0.992020 3.927641 11.875388 0.412988 1.359934 -0.693039 -0.011957 -0.024231 0.043513 0.051220 -0.003361 -0.007329 -0.001549 -0.035617 0.034082 -0.025314 0.011788 0.013526 2.309354 1.806360 0.105448 -0.245459 2.066852 -0.466147 3.054852 -0.000125 72 H 4.248434 10.540937 15.772202 0.096054 2.214382 0.18567001E+02 0.22928661E+03 3.004798 2.673654 -1.726623 2.050253 0.987299 4.869813 16.267519 0.343534 1.443777 -0.674950 -0.010078 0.016164 -0.037725 0.042261 -0.014530 -0.000605 0.006833 -0.032146 0.127236 -0.042915 -0.000549 0.043465 3.110899 2.033121 0.149210 -0.144004 3.679377 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0.15295891E+03 2.403293 2.216478 -1.364701 2.235740 0.991783 4.027455 12.312438 0.400403 1.357363 -0.694508 -0.020443 -0.027479 0.040977 0.053405 0.013963 -0.002849 -0.004082 -0.027000 0.056872 -0.028923 0.007819 0.021104 2.446959 1.823460 0.148354 -0.159755 2.784209 -0.685835 2.733207 0.000591 82 H 4.560358 2.459839 14.489604 0.102352 1.809115 0.14465453E+02 0.16645422E+03 2.566179 2.314778 -1.446089 2.189118 0.991179 4.258919 13.369168 0.383200 1.389050 -0.687130 0.008800 0.029113 -0.033088 0.044942 0.011309 -0.007926 -0.010986 -0.044331 -0.028485 -0.022719 -0.010622 0.033341 2.633366 1.864519 0.116150 -0.323116 2.306276 -0.477074 3.729304 0.000207 83 H 1.801838 21.243280 15.138953 0.126933 1.484011 0.11044460E+02 0.11871065E+03 2.266284 2.035072 -1.148678 2.352165 0.995593 3.749037 11.346670 0.405242 1.406198 -0.685532 -0.050350 0.015738 0.014279 0.054651 -0.002158 -0.000380 0.018447 0.033528 -0.052516 -0.031824 0.006096 0.025728 2.338900 2.968051 -0.530463 -0.547621 2.039967 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2.060566 0.158006 2.021414 -0.000549 128 H 6.968617 11.459879 4.703755 0.124871 1.558882 0.11664039E+02 0.12734677E+03 2.364759 2.110526 -1.106382 2.370047 0.995888 3.802634 11.675202 0.391745 1.432069 -0.681052 0.052894 -0.013425 -0.012838 0.056061 0.004063 -0.006965 0.027335 0.033179 -0.054474 -0.041624 0.014874 0.026750 2.474736 3.213585 -0.493457 -0.713563 2.094002 0.310720 2.116620 -0.000580 129 H 4.251920 14.436220 4.279800 0.097427 2.000545 0.16821237E+02 0.20288370E+03 2.824880 2.555729 -1.693555 2.065747 0.988676 4.736155 15.691231 0.348750 1.456139 -0.672780 0.025078 -0.037536 -0.003449 0.045274 -0.031179 0.009592 -0.009961 -0.037927 0.022385 -0.040490 0.001938 0.038552 2.904322 2.576573 -1.018777 -0.336990 3.563505 0.391512 2.572887 -0.002291 130 H 2.139901 17.761199 4.821818 0.111518 2.038561 0.16731434E+02 0.19886918E+03 2.762030 2.481753 -1.487279 2.177060 0.990535 4.226489 13.309867 0.373299 1.380432 -0.690945 -0.029633 0.039573 0.005228 0.049713 -0.016863 -0.006700 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0.14423811E+02 0.16583901E+03 2.561516 2.310911 -1.443593 2.190440 0.991218 4.252026 13.337734 0.383691 1.388410 -0.687278 0.008762 -0.029087 -0.033218 0.045014 -0.011262 -0.007826 0.010945 -0.044158 -0.027774 -0.022617 -0.010508 0.033126 2.628466 1.861714 -0.115820 -0.322281 2.302030 0.475814 3.721655 -0.001255 137 H 10.514788 11.038070 1.722653 0.126907 1.484215 0.11045447E+02 0.11871701E+03 2.265951 2.034753 -1.148718 2.352099 0.995594 3.748601 11.342993 0.405420 1.405632 -0.685641 -0.050338 -0.015735 0.014283 0.054640 0.002150 -0.000392 -0.018390 0.033446 -0.052484 -0.031749 0.006067 0.025682 2.338564 2.967619 0.530428 -0.547592 2.039652 -0.392479 2.008423 -0.001030 138 H 14.360684 11.446967 0.941824 0.106312 2.627143 0.24147485E+02 0.31760991E+03 3.416561 3.100342 -1.573915 2.129798 0.990007 4.764363 16.283914 0.311965 1.492721 -0.671119 0.047682 -0.000536 -0.004202 0.047870 -0.002932 -0.002801 -0.033931 0.009078 -0.073478 -0.046195 0.016952 0.029243 3.420305 4.863082 -0.287564 0.004839 2.830232 -0.197387 2.567602 -0.004013 139 H 16.404742 6.955555 6.633019 0.103006 2.340831 0.19434839E+02 0.24213136E+03 3.126065 2.745777 -1.607473 2.100274 0.992728 4.655825 15.489672 0.337952 1.454725 -0.675427 0.014187 0.034024 0.027590 0.046044 0.010267 0.002894 0.022551 0.013507 -0.054652 -0.032926 0.006275 0.026650 3.250315 2.848692 0.230006 0.470583 3.327407 1.310764 3.574845 -0.000219 140 H 16.087591 4.312788 3.684116 0.130772 1.495944 0.11790083E+02 0.12768093E+03 2.204751 2.049608 -1.169181 2.335493 0.996840 3.659892 10.802924 0.423293 1.336153 -0.700494 0.000907 -0.034668 -0.042950 0.055204 -0.002936 -0.003330 0.017371 0.007505 -0.023088 -0.021623 0.005399 0.016224 2.228525 2.016887 -0.142796 -0.031545 2.304267 0.684576 2.364422 -0.000635 141 H 10.122705 6.447662 2.973052 0.137447 1.029049 0.73177094E+01 0.71767832E+02 1.810828 1.676835 -1.428811 2.211205 0.993659 3.868215 11.603143 0.433426 1.440910 -0.673718 0.001454 0.035303 0.041383 0.054415 0.000446 0.002041 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2.001951 0.16836919E+02 0.20312934E+03 2.826540 2.557160 -1.694240 2.065341 0.988668 4.739245 15.705970 0.348587 1.456412 -0.672718 0.025042 0.037560 0.003451 0.045275 0.031275 -0.009650 -0.009955 -0.038062 0.022642 -0.040656 0.002011 0.038645 2.906043 2.578055 1.019646 0.337120 3.565806 0.391625 2.574268 -0.002336 148 H 10.852851 3.759701 8.594482 0.111473 2.041417 0.16761622E+02 0.19933174E+03 2.765149 2.484390 -1.488594 2.176348 0.990512 4.230886 13.330226 0.372985 1.380876 -0.690841 -0.029576 -0.039569 -0.005271 0.049681 0.016848 0.006831 0.010431 -0.015892 0.030033 -0.023634 -0.000780 0.024415 2.827051 2.622426 0.953340 0.010225 3.522757 -0.168024 2.335969 -0.001949 149 H 13.045029 3.531580 11.028199 0.103997 1.857925 0.15657368E+02 0.18481255E+03 2.667393 2.451002 -1.537244 2.143767 0.990011 4.463573 14.455268 0.360656 1.438798 -0.677275 0.031245 -0.038959 -0.007384 0.050484 -0.038322 0.004997 -0.002306 -0.031658 0.047452 -0.049498 0.014772 0.034726 2.702108 2.504326 -0.926584 -0.214799 3.219789 0.245291 2.382209 -0.003655 150 H 10.582749 6.600460 11.441421 0.101345 2.491762 0.20852042E+02 0.26305729E+03 3.228114 2.827211 -1.454700 2.186576 0.990945 4.529528 14.914015 0.337758 1.437471 -0.680901 -0.034970 0.028250 0.001971 0.044998 -0.024203 -0.012141 0.004951 0.031108 0.090812 -0.043935 0.006505 0.037431 3.343921 3.491726 -1.341810 0.369501 3.826714 -0.466513 2.713324 -0.001936 151 H 14.454784 16.205238 8.194676 0.366305 0.552503 0.36445690E+01 0.30864618E+02 1.322883 1.281667 -1.745302 2.150452 0.996262 3.148439 9.600626 0.427913 1.690191 -0.629812 0.008934 -0.010134 -0.005042 0.014420 -0.000209 0.002690 -0.006965 -0.005452 -0.025444 -0.011612 0.001801 0.009811 1.366157 1.247698 -0.106397 -0.073037 1.363651 0.113846 1.487122 0.000631 152 H 11.720660 15.981420 11.945874 0.361391 0.715432 0.49910510E+01 0.45444940E+02 1.535928 1.471438 -1.839150 2.102364 0.994887 3.295667 10.214234 0.413513 1.626760 -0.639767 -0.002314 0.014741 0.008861 0.017354 -0.002903 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0.995590 3.749378 11.346901 0.405316 1.405850 -0.685596 0.050325 -0.015748 -0.014277 0.054630 -0.002172 -0.000384 0.018403 0.033435 -0.052432 -0.031752 0.006081 0.025671 2.339198 2.968547 -0.530642 -0.547811 2.040163 0.392631 2.008884 -0.000701 156 H 11.778166 0.686517 12.474476 0.106266 2.631988 0.24203879E+02 0.31856881E+03 3.421952 3.104866 -1.574725 2.129350 0.989994 4.769822 16.313390 0.311570 1.493592 -0.670955 -0.047613 -0.000521 0.004182 0.047800 0.002878 -0.002756 0.034034 0.008837 -0.073492 -0.046248 0.016832 0.029417 3.425791 4.871651 0.288199 0.004880 2.834556 0.197969 2.571167 -0.003502 157 H 9.734108 17.716005 6.783281 0.103005 2.336324 0.19388437E+02 0.24137662E+03 3.120595 2.741419 -1.606393 2.100819 0.992752 4.649740 15.457003 0.338466 1.453581 -0.675650 -0.014239 0.034008 -0.027676 0.046100 -0.010296 0.003057 -0.022490 0.013638 -0.054249 -0.032801 0.006108 0.026694 3.244414 2.843671 -0.229682 0.469590 3.321333 -1.307466 3.568239 -0.000519 158 H 10.051259 15.073238 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12.736590 20.442488 23.064230 0.038380 28.480255 0.35173036E+03 0.79418924E+04 8.353308 6.387906 0.105167 2.027573 0.999608 28.007397 82.221416 0.623524 0.435049 -1.039446 -0.042888 -0.034729 0.014946 0.057175 -0.014038 0.013148 -0.014242 0.012406 0.117243 -0.035247 -0.011099 0.046346 9.699429 4.671894 -1.107647 0.342427 11.934690 1.468519 12.491704 -0.006488 170 C 13.146099 19.294993 24.846451 0.039943 27.004557 0.32264683E+03 0.71174273E+04 7.973156 6.044313 0.393977 2.135300 0.999528 27.025523 77.980154 0.653902 0.424617 -1.047575 -0.017244 0.005951 -0.027592 0.033077 -0.000575 0.014951 -0.043771 -0.000895 -0.081942 -0.057207 0.012950 0.044257 9.125343 4.372111 -1.334895 0.581973 11.599654 0.876194 11.404263 -0.001745 171 C 11.330320 0.611194 25.463332 0.030707 28.393948 0.33343652E+03 0.74284412E+04 8.348246 6.220986 0.263450 2.090439 0.999240 27.370347 79.795473 0.631662 0.435248 -1.039400 0.033331 -0.003496 0.003877 0.033737 0.017394 0.005478 0.004449 0.067426 -0.052093 -0.030012 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7.293346 6.156709 -0.250890 1.968023 0.999472 22.951501 65.186450 0.591270 0.480536 -1.017005 0.140210 -0.079180 0.035251 0.164836 0.064638 -0.023847 0.017253 -0.052668 0.096251 -0.092770 0.038949 0.053820 8.010471 10.341351 -0.537969 0.369204 7.122605 -0.047832 6.567458 0.000042 205 C 4.689310 11.838862 23.064230 0.038349 28.485967 0.35179374E+03 0.79439390E+04 8.355193 6.388912 0.104570 2.027366 0.999606 28.011844 82.246370 0.623392 0.435108 -1.039377 0.042909 0.034766 0.014951 0.057213 -0.014081 -0.013155 0.014191 0.012497 0.117483 -0.035339 -0.011058 0.046398 9.702055 4.672721 -1.108023 -0.342502 11.937973 -1.468818 12.495471 -0.005992 206 C 4.279801 12.986357 24.846451 0.039931 27.005997 0.32265868E+03 0.71178087E+04 7.973605 6.044490 0.393856 2.135255 0.999528 27.026626 77.985948 0.653877 0.424627 -1.047561 0.017234 -0.005953 -0.027602 0.033081 -0.000579 -0.015005 0.043762 -0.000906 -0.082028 -0.057229 0.012958 0.044272 9.126064 4.372289 -1.335060 -0.582027 11.600683 -0.876061 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28.976005 0.33088533E+03 0.73546931E+04 8.397940 6.155345 0.339623 2.115081 0.999530 27.362255 79.582357 0.641742 0.429397 -1.043316 -0.033967 0.013911 0.013176 0.038999 0.020208 0.029530 -0.004527 0.015272 -0.042898 -0.038671 -0.000437 0.039108 10.206214 10.282717 0.962372 2.596754 11.519956 5.194312 8.815970 -0.002027 216 C 2.554637 11.694887 18.555816 0.008288 30.109377 0.36047110E+03 0.81861779E+04 8.693792 6.464540 0.235744 2.070103 0.999446 28.122027 82.690665 0.620382 0.434746 -1.040031 0.020391 -0.025659 0.035568 0.048367 0.008160 -0.001060 0.017221 0.090946 -0.127232 -0.053024 -0.014383 0.067407 10.130482 11.403595 1.073953 2.518126 10.975018 4.473236 8.012833 -0.000278 217 C 4.968124 15.130054 18.102614 -0.003543 31.164637 0.37079557E+03 0.85346893E+04 8.993085 6.623414 0.130773 2.031007 0.999075 29.156096 88.131178 0.599781 0.443671 -1.028167 0.031023 0.020735 0.020146 0.042405 0.041512 -0.021012 -0.022447 -0.036199 -0.024124 -0.042409 -0.019975 0.062384 10.559520 6.752010 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0.037896 29.359012 0.32806622E+03 0.72967028E+04 8.465863 6.095853 0.234975 2.075665 0.999814 27.632984 81.128730 0.648339 0.424755 -1.043251 0.002723 0.006222 -0.032026 0.032739 0.010635 0.019907 -0.002732 -0.050131 -0.019516 -0.037120 0.006583 0.030537 10.120815 13.211866 -1.829669 -0.635138 8.487127 -4.034008 8.663452 -0.000628 246 C 1.550905 5.794718 4.342320 0.061039 26.818046 0.31309630E+03 0.68137947E+04 7.836136 5.902334 0.417520 2.148938 0.999853 26.081644 73.288779 0.674519 0.417254 -1.058538 0.010659 -0.033739 0.001656 0.035421 0.026312 -0.005243 0.000209 -0.035551 0.058964 -0.041945 0.018511 0.023434 9.329361 13.552060 -0.845211 -1.896406 6.945310 -2.820645 7.490712 -0.005807 247 C 7.126322 4.990266 2.329875 0.099683 26.364864 0.32309846E+03 0.71268560E+04 8.037710 6.222261 0.081651 2.058738 0.998228 25.996022 74.902831 0.617945 0.449358 -1.033286 0.002560 0.035748 -0.000578 0.035845 0.032357 -0.008169 0.017046 -0.045042 0.041991 -0.050084 0.011734 0.038349 9.258209 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0.096247 -0.092768 0.038943 0.053824 8.010571 10.341247 0.538197 0.369053 7.122616 0.047663 6.567850 -0.000021 259 C 4.023640 11.838862 9.647930 0.038373 28.485356 0.35177530E+03 0.79434101E+04 8.355008 6.388637 0.104597 2.027376 0.999607 28.011437 82.244310 0.623422 0.435093 -1.039387 -0.042893 0.034760 0.014948 0.057197 0.014037 0.013166 0.014182 0.012590 0.117367 -0.035303 -0.011060 0.046363 9.701818 4.672560 1.108002 0.342711 11.937245 -1.467973 12.495648 -0.005274 260 C 4.433149 12.986357 11.430151 0.039955 27.014468 0.32273993E+03 0.71205367E+04 7.976829 6.046095 0.392949 2.134966 0.999524 27.033310 78.027807 0.653608 0.424745 -1.047416 -0.017227 -0.005939 -0.027659 0.033122 0.000620 0.015029 0.043805 -0.001033 -0.082661 -0.057370 0.012988 0.044382 9.130173 4.373645 1.335648 0.582627 11.605258 -0.875743 11.411615 -0.000494 261 C 2.617370 10.149256 12.047032 0.030754 28.402088 0.33354346E+03 0.74318063E+04 8.351479 6.223132 0.262828 2.090257 0.999237 27.375225 79.828549 0.631346 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1.150109 12.972799 8.245390 0.488991 20.806053 0.24539616E+03 0.50978219E+04 6.967488 5.604118 -0.320598 1.944260 0.996963 23.827924 68.570021 0.614343 0.479930 -1.007520 0.110569 -0.034703 0.036642 0.121542 0.098461 0.026455 0.048983 -0.180044 -0.205263 -0.100181 -0.079839 0.180020 7.648322 9.581705 -1.514697 -1.285544 4.675157 -0.547216 8.688103 -0.000020 276 C 17.228987 13.687292 7.894151 0.577846 21.864345 0.29585789E+03 0.63781285E+04 7.293896 6.157346 -0.251034 1.967975 0.999472 22.951481 65.185562 0.591236 0.480546 -1.017010 -0.140206 0.079183 -0.035255 0.164835 0.064647 -0.023845 0.017262 -0.052672 0.096294 -0.092785 0.038962 0.053823 8.010883 10.341987 -0.538578 0.369323 7.123027 -0.047311 6.567634 -0.000051 277 C 12.736590 9.682038 3.768370 0.038386 28.478587 0.35170652E+03 0.79411338E+04 8.352664 6.387484 0.105281 2.027612 0.999609 28.006269 82.214058 0.623582 0.435021 -1.039474 -0.042873 -0.034720 -0.014948 0.057158 -0.014009 -0.013145 0.014245 0.012456 0.117123 -0.035215 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0.32306853E+03 0.71259309E+04 8.036946 6.221700 0.081893 2.058821 0.998229 25.994366 74.893235 0.618023 0.449319 -1.033324 -0.002557 -0.035729 -0.000606 0.035825 0.032357 0.008154 -0.017086 -0.045067 0.042119 -0.050111 0.011727 0.038384 9.257300 11.660515 -0.990195 1.242991 7.970205 3.443929 8.141178 -0.001985 284 C 10.058229 4.301813 0.770096 0.044724 28.112225 0.32833389E+03 0.73153971E+04 8.261122 6.108502 0.251785 2.083970 0.999724 27.662863 81.697014 0.645058 0.426172 -1.040780 -0.000974 -0.004525 0.046982 0.047210 0.017536 -0.025492 0.009856 -0.043998 -0.028661 -0.044634 0.011697 0.032937 9.557305 11.182120 -1.654184 0.349640 8.621730 4.228614 8.868067 -0.000316 285 C 13.501587 12.902210 8.651635 0.046475 27.188389 0.33315269E+03 0.73810202E+04 7.987972 6.134673 0.307229 2.108170 0.999500 26.812008 76.603148 0.652623 0.423614 -1.052067 0.020012 -0.006680 0.024591 0.032401 0.008530 -0.002428 -0.030972 -0.002527 -0.037209 -0.035235 0.002660 0.032576 9.178376 4.604953 -0.108695 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8.516037 7.833608 5.522149 0.577846 21.862248 0.29581119E+03 0.63769309E+04 7.293462 6.156834 -0.250919 1.968014 0.999472 22.951608 65.186982 0.591258 0.480542 -1.017002 -0.140208 -0.079185 0.035252 0.164837 -0.064645 0.023846 0.017255 -0.052669 0.096239 -0.092774 0.038945 0.053829 8.010517 10.341271 0.538106 -0.369293 7.122548 -0.047672 6.567731 -0.000026 295 C 13.402260 20.442488 9.647930 0.038374 28.480234 0.35172946E+03 0.79418525E+04 8.353268 6.387887 0.105193 2.027577 0.999608 28.007339 82.220649 0.623528 0.435048 -1.039449 0.042892 -0.034728 0.014946 0.057177 0.014027 -0.013147 -0.014243 0.012398 0.117200 -0.035229 -0.011104 0.046332 9.699314 4.671856 1.107698 -0.342387 11.934586 1.468407 12.491500 -0.006504 296 C 12.992751 19.294993 11.430151 0.039963 27.005465 0.32265859E+03 0.71178241E+04 7.973596 6.044589 0.393890 2.135280 0.999528 27.026143 77.985286 0.653853 0.424641 -1.047550 0.017251 0.005948 -0.027594 0.033082 0.000585 -0.014915 -0.043791 -0.000928 -0.081983 -0.057215 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0.73119519E+04 8.258201 6.106638 0.252337 2.084174 0.999725 27.656733 81.661930 0.645315 0.426058 -1.040895 0.000970 -0.004488 -0.046907 0.047131 -0.017508 -0.025476 -0.009727 -0.044036 -0.027986 -0.044560 0.011744 0.032816 9.553617 11.177550 1.653323 0.349629 8.618957 -4.226847 8.864345 -0.000061 303 C 12.637263 2.141760 4.764665 0.046473 27.188169 0.33315302E+03 0.73810118E+04 7.987889 6.134662 0.307230 2.108170 0.999500 26.811803 76.601884 0.652627 0.423613 -1.052071 -0.020017 -0.006679 -0.024590 0.032403 -0.008534 -0.002427 0.030977 -0.002520 -0.037218 -0.035243 0.002664 0.032580 9.178240 4.605014 0.108614 -1.325245 12.108336 -0.382909 10.821370 -0.002899 304 C 12.896909 0.954452 2.952391 0.013829 30.588492 0.35867212E+03 0.81900627E+04 8.885151 6.509105 0.185288 2.055234 0.999009 28.750966 86.655607 0.605536 0.442972 -1.028227 -0.037069 0.029081 0.017031 0.050099 0.028999 0.013909 0.002648 0.005035 0.183742 -0.060198 -0.003714 0.063912 10.419702 4.508711 0.155105 -1.188099 13.339798 -0.751426 13.410596 -0.004816 305 C 13.306417 20.622402 5.799866 0.022882 28.967269 0.33080760E+03 0.73519936E+04 8.394891 6.154047 0.340673 2.115441 0.999533 27.354485 79.535423 0.641947 0.429316 -1.043442 -0.033912 -0.013903 0.013124 0.038931 -0.020174 0.029331 0.004626 0.015444 -0.042647 -0.038509 -0.000434 0.038944 10.201745 10.276988 -0.961702 2.594810 11.515501 -5.192119 8.812745 -0.003652 306 C 11.267587 20.586463 5.139516 0.008311 30.095933 0.36030443E+03 0.81808814E+04 8.689224 6.461820 0.236557 2.070383 0.999450 28.113313 82.638749 0.620732 0.434582 -1.040201 0.020381 0.025577 0.035487 0.048258 -0.008056 -0.000967 -0.016944 0.090821 -0.126761 -0.052657 -0.014592 0.067249 10.124515 11.396546 -1.073089 2.516650 10.968226 -4.470150 8.008774 -0.004598 307 C 13.681074 17.151296 4.686314 -0.003540 31.149357 0.37062370E+03 0.85289271E+04 8.987530 6.620275 0.132462 2.031565 0.999084 29.144038 88.057832 0.600198 0.443456 -1.028390 0.030957 -0.020737 0.020090 0.042331 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0.016121 0.026047 0.038250 -0.018664 -0.039069 0.057850 -0.016716 0.115955 -0.052436 -0.039732 0.092169 5.272862 5.164349 -0.917003 -1.074309 4.891525 1.582176 5.762711 0.000175 541 F 1.122228 8.694444 19.343621 -0.253356 17.792011 0.25299504E+03 0.49963602E+04 5.358417 4.887763 1.012132 2.533912 0.999503 20.113875 46.661585 0.875840 0.354111 -1.152258 -0.035618 -0.035518 -0.017101 0.053128 0.059931 0.021224 0.020140 -0.000327 -0.104370 -0.043083 -0.041415 0.084498 5.690045 7.365421 2.422202 0.758904 5.842030 0.544657 3.862683 -0.000204 542 F 0.022654 6.951251 19.939305 -0.232087 17.396637 0.26599524E+03 0.53094358E+04 5.236388 5.020443 0.696443 2.435615 0.998156 19.933677 46.209287 0.863555 0.355338 -1.153405 -0.012895 0.012858 -0.036798 0.041057 0.025362 -0.012541 -0.072898 -0.047094 0.060123 -0.060405 -0.034864 0.095269 5.326341 4.861248 -0.011227 -0.038307 5.515394 -1.907236 5.602379 -0.000021 543 F 9.394303 14.367353 22.338140 -0.211132 17.300943 0.25751259E+03 0.50758863E+04 5.133655 4.873252 1.013912 2.562439 0.998699 19.347224 43.922363 0.898509 0.345836 -1.166452 -0.022917 -0.016116 -0.026054 0.038258 0.018662 0.039061 0.057851 -0.016720 0.115930 -0.052434 -0.039728 0.092161 5.273092 5.164527 0.917219 1.074388 4.892023 1.582397 5.762726 -0.000091 544 F 9.835178 12.826456 20.905279 -0.253391 17.798700 0.25311267E+03 0.49993288E+04 5.360174 4.889248 1.011757 2.533754 0.999503 20.115650 46.670686 0.875602 0.354162 -1.152202 -0.035629 0.035532 0.017100 0.053145 -0.059940 -0.021237 0.020125 -0.000305 -0.104415 -0.043104 -0.041407 0.084512 5.691946 7.367988 -2.423177 -0.759304 5.844050 0.545034 3.863801 -0.000242 545 F 8.735604 14.569649 20.309595 -0.232076 17.391697 0.26589725E+03 0.53069451E+04 5.235104 5.019273 0.697027 2.435826 0.998160 19.932109 46.202020 0.863727 0.355303 -1.153443 -0.012885 -0.012858 0.036784 0.041042 -0.025361 0.012545 -0.072920 -0.047104 0.060269 -0.060420 -0.034886 0.095306 5.324954 4.859842 0.011154 0.038456 5.514275 -1.906557 5.600744 -0.000160 546 F 16.744547 3.606903 17.910760 -0.211121 17.300547 0.25750631E+03 0.50757252E+04 5.133540 4.873178 1.013959 2.562466 0.998698 19.346989 43.921489 0.898520 0.345834 -1.166455 0.022907 -0.016119 0.026053 0.038253 -0.018667 0.039065 -0.057850 -0.016719 0.115950 -0.052432 -0.039735 0.092167 5.272977 5.164566 -0.917102 1.074378 4.891612 -1.582201 5.762753 0.000058 547 F 16.303672 2.066006 19.343621 -0.253349 17.787201 0.25291145E+03 0.49942538E+04 5.357127 4.886681 1.012094 2.533895 0.999503 20.113007 46.656133 0.876018 0.354071 -1.152300 0.035617 0.035523 -0.017084 0.053126 0.059934 -0.021236 -0.020158 -0.000318 -0.104282 -0.043085 -0.041414 0.084498 5.688582 7.363379 2.421321 -0.758731 5.840463 -0.544581 3.861904 -0.000214 548 F -0.022654 3.809199 19.939305 -0.232087 17.394801 0.26596009E+03 0.53085369E+04 5.235854 5.019979 0.696396 2.435595 0.998156 19.933423 46.207219 0.863633 0.355319 -1.153425 0.012875 -0.012858 -0.036797 0.041050 0.025364 0.012539 0.072892 -0.047098 0.060135 -0.060402 -0.034864 0.095266 5.325752 4.860688 -0.011247 0.038365 5.514754 1.906907 5.601815 -0.000084 549 F 9.394303 3.606903 4.494461 -0.211129 17.300556 0.25750534E+03 0.50757046E+04 5.133569 4.873175 1.013962 2.562463 0.998699 19.347034 43.921676 0.898519 0.345835 -1.166454 -0.022915 -0.016114 0.026052 0.038256 0.018663 -0.039060 -0.057850 -0.016721 0.115941 -0.052432 -0.039730 0.092162 5.273035 5.164496 0.917112 -1.074430 4.891591 -1.582277 5.763018 -0.000075 550 F 9.835178 2.066006 5.927321 -0.253374 17.787871 0.25292404E+03 0.49945674E+04 5.357249 4.886798 1.011954 2.533829 0.999503 20.113517 46.657705 0.876009 0.354071 -1.152300 -0.035625 0.035530 -0.017089 0.053137 -0.059932 0.021234 -0.020161 -0.000319 -0.104276 -0.043080 -0.041415 0.084495 5.688650 7.363285 -2.421276 0.758799 5.840568 -0.544672 3.862096 -0.000330 551 F 8.735604 3.809199 6.523005 -0.232101 17.393578 0.26593576E+03 0.53079173E+04 5.235531 5.019681 0.696580 2.435659 0.998157 19.933083 46.205491 0.863678 0.355309 -1.153436 -0.012879 -0.012856 -0.036804 0.041057 -0.025365 -0.012539 0.072895 -0.047097 0.060150 -0.060405 -0.034864 0.095269 5.325411 4.860318 0.011205 -0.038413 5.514299 1.906738 5.601617 -0.000121 552 F 16.744547 14.367353 8.921840 -0.211130 17.300740 0.25751027E+03 0.50758303E+04 5.133616 4.873238 1.013905 2.562441 0.998698 19.347168 43.922227 0.898507 0.345837 -1.166451 0.022918 -0.016116 -0.026052 0.038258 -0.018661 -0.039061 0.057852 -0.016719 0.115933 -0.052436 -0.039726 0.092162 5.273034 5.164664 -0.917276 -1.074280 4.892012 1.582311 5.762426 -0.000039 553 F 16.303672 12.826456 7.488979 -0.253374 17.782185 0.25282605E+03 0.49920933E+04 5.355696 4.885498 1.011835 2.533778 0.999503 20.112689 46.651573 0.876230 0.354019 -1.152354 0.035628 0.035519 0.017089 0.053132 0.059939 0.021215 0.020183 -0.000323 -0.104197 -0.043061 -0.041431 0.084492 5.686915 7.360802 2.420229 0.758723 5.838794 0.544698 3.861149 -0.000451 554 F -0.022654 14.569649 6.893295 -0.232069 17.377663 0.26562145E+03 0.52999129E+04 5.231257 5.015780 0.697310 2.435919 0.998163 19.929352 46.184635 0.864282 0.355177 -1.153579 0.012895 -0.012859 0.036775 0.041037 0.025358 -0.012557 -0.072890 -0.047144 0.060427 -0.060381 -0.034919 0.095299 5.320891 4.856058 -0.011183 -0.038339 5.509810 -1.904553 5.596806 -0.000337 555 F 8.031597 7.153547 4.494461 -0.211125 17.300226 0.25749936E+03 0.50755506E+04 5.133463 4.873096 1.014039 2.562494 0.998699 19.346859 43.920933 0.898533 0.345832 -1.166458 0.022915 0.016115 0.026047 0.038253 0.018658 0.039063 0.057850 -0.016718 0.115947 -0.052436 -0.039726 0.092163 5.272908 5.164311 0.917063 1.074313 4.891511 1.582251 5.762902 -0.000123 556 F 7.590722 8.694444 5.927321 -0.253382 17.792175 0.25299988E+03 0.49964801E+04 5.358383 4.887762 1.011829 2.533783 0.999503 20.114593 46.663382 0.875853 0.354104 -1.152263 0.035628 -0.035525 -0.017111 0.053143 -0.059923 -0.021209 0.020145 -0.000324 -0.104341 -0.043064 -0.041419 0.084483 5.689912 7.365121 -2.421931 -0.759050 5.841799 0.544807 3.862815 -0.000297 557 F 8.690296 6.951251 6.523005 -0.232096 17.393038 0.26592392E+03 0.53076138E+04 5.235383 5.019526 0.696609 2.435671 0.998157 19.932959 46.204676 0.863704 0.355303 -1.153442 0.012899 0.012853 -0.036807 0.041065 -0.025362 0.012539 -0.072893 -0.047101 0.060156 -0.060401 -0.034867 0.095268 5.325272 4.860201 0.011218 0.038288 5.514194 -1.906708 5.601421 -0.000053 558 F 0.681353 17.913997 8.921840 -0.211132 17.300631 0.25750819E+03 0.50757748E+04 5.133573 4.873202 1.013926 2.562448 0.998699 19.347122 43.921942 0.898516 0.345835 -1.166454 -0.022915 0.016116 -0.026052 0.038256 -0.018661 0.039064 -0.057852 -0.016719 0.115939 -0.052437 -0.039728 0.092165 5.272996 5.164614 -0.917243 1.074388 4.891964 -1.582288 5.762409 -0.000089 559 F 1.122228 19.454894 7.488979 -0.253370 17.778419 0.25275970E+03 0.49904176E+04 5.354690 4.884644 1.011972 2.533833 0.999503 20.111773 46.646577 0.876370 0.353989 -1.152388 -0.035626 -0.035510 0.017085 0.053123 0.059944 -0.021218 -0.020197 -0.000337 -0.104185 -0.043061 -0.041439 0.084501 5.685812 7.359131 2.419742 -0.758428 5.837825 -0.544537 3.860480 -0.000463 560 F 0.022654 17.711701 6.893295 -0.232073 17.377339 0.26561585E+03 0.52997713E+04 5.231170 5.015712 0.697336 2.435927 0.998163 19.929327 46.184394 0.864292 0.355175 -1.153581 -0.012895 0.012860 0.036774 0.041036 0.025359 0.012558 0.072890 -0.047146 0.060432 -0.060380 -0.034921 0.095302 5.320784 4.855956 -0.011112 0.038455 5.509701 1.904477 5.596695 -0.000323 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 3.220805 The total net atomic charge of the unit cell is -0.000002 Accuracy of reproducing the electrostatic potential in the unit cell: The inner radius (bohr) = 5.0000 The outer radius (bohr) = 12.0000 Valid grid points have density less than (e/(bohr^3)) = 0.0001 The number of valid grid points were= 364143 The rms potential error without charges in kcal/mol is= 5.51208 The rms potential error with partial charges in kcal/mol is= 2.29247 The RRMSE value at monopole order= 0.41590 The rms potential error with partial charges and cloud penetration in kcal/mol is= 2.28944 The RRMSE value at monopole order with cloud penetration is= 0.41535 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.94360 The RRMSE value at dipole order= 0.17119 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.92989 The RRMSE value at dipole order with cloud penetration= 0.16870 ****************************************************** 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.