1160 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 32.387000 0.000000 0.000000 }, { 0.000000 32.387000 0.000000 }, { 0.000000 0.000000 32.387000 }] Zn 22.660860 23.661942 25.210689 0.965671 Zn 25.919640 8.725058 9.017189 0.965671 Zn 9.726140 7.468442 23.369811 0.965671 Zn 6.467360 24.918558 7.176311 0.965671 Zn 25.210689 22.660860 23.661942 0.965671 Zn 9.017189 25.919640 8.725058 0.965671 Zn 23.369811 9.726140 7.468442 0.965671 Zn 7.176311 6.467360 24.918558 0.965671 Zn 23.661942 25.210689 22.660860 0.965671 Zn 8.725058 9.017189 25.919640 0.965671 Zn 7.468442 23.369811 9.726140 0.965671 Zn 24.918558 7.176311 6.467360 0.965671 Zn 25.365175 25.365175 25.365175 0.973331 Zn 23.215325 7.021825 9.171675 0.973331 Zn 7.021825 9.171675 23.215325 0.973331 Zn 9.171675 23.215325 7.021825 0.973331 Zn 9.726140 8.725058 7.176311 0.965671 Zn 6.467360 23.661942 23.369811 0.965671 Zn 22.660860 24.918558 9.017189 0.965671 Zn 25.919640 7.468442 25.210689 0.965671 Zn 7.176311 9.726140 8.725058 0.965671 Zn 23.369811 6.467360 23.661942 0.965671 Zn 9.017189 22.660860 24.918558 0.965671 Zn 25.210689 25.919640 7.468442 0.965671 Zn 8.725058 7.176311 9.726140 0.965671 Zn 23.661942 23.369811 6.467360 0.965671 Zn 24.918558 9.017189 22.660860 0.965671 Zn 7.468442 25.210689 25.919640 0.965671 Zn 7.021825 7.021825 7.021825 0.973331 Zn 9.171675 25.365175 23.215325 0.973331 Zn 25.365175 23.215325 9.171675 0.973331 Zn 23.215325 9.171675 25.365175 0.973331 H 22.677377 28.481128 0.667172 0.094674 H 22.029637 29.083526 2.590960 0.109656 H 21.287975 25.631072 3.591718 0.137249 H 21.896851 24.902364 1.392641 0.116709 H 24.588210 18.512409 24.504004 0.115826 H 24.270818 27.218035 29.102958 0.105830 H 23.542110 27.917594 31.153055 0.109927 H 21.083937 24.801965 31.350616 0.114906 H 21.702529 24.196328 29.226029 0.114300 H 21.313885 19.898573 26.317676 0.116559 H 20.779499 17.767508 26.913597 0.105490 H 24.044109 16.378106 25.180893 0.112698 H 19.950392 15.759514 26.482850 0.107825 H 19.299413 13.670553 27.137067 0.125091 H 23.153466 12.549963 27.305480 0.128444 H 23.781774 14.668072 26.677172 0.112661 H 25.903123 3.905872 16.860672 0.094674 H 26.550863 3.303474 18.784460 0.109656 H 27.292525 6.755928 19.785218 0.137249 H 26.683649 7.484636 17.586141 0.116709 H 23.992290 13.874591 8.310504 0.115826 H 24.309682 5.168965 12.909458 0.105830 H 25.038390 4.469406 14.959555 0.109927 H 27.496563 7.585035 15.157116 0.114906 H 26.877971 8.190672 13.032529 0.114300 H 27.266615 12.488427 10.124176 0.116559 H 27.801001 14.619492 10.720097 0.105490 H 24.536391 16.008894 8.987393 0.112698 H 28.630108 16.627486 10.289350 0.107825 H 29.281087 18.716447 10.943567 0.125091 H 25.427034 19.837038 11.111980 0.128444 H 24.798726 17.718928 10.483672 0.112661 H 9.709623 12.287628 15.526328 0.094674 H 10.357363 12.890026 13.602540 0.109656 H 11.099025 9.437572 12.601782 0.137249 H 10.490149 8.708864 14.800859 0.116709 H 7.798790 2.318909 24.076496 0.115826 H 8.116182 11.024535 19.477542 0.105830 H 8.844890 11.724094 17.427445 0.109927 H 11.303063 8.608465 17.229884 0.114906 H 10.684471 8.002828 19.354471 0.114300 H 11.073115 3.705073 22.262824 0.116559 H 11.607501 1.574008 21.666903 0.105490 H 8.342891 0.184606 23.399608 0.112698 H 12.436608 31.953014 22.097650 0.107825 H 13.087587 29.864053 21.443433 0.125091 H 9.233534 28.743463 21.275020 0.128444 H 8.605226 30.861572 21.903328 0.112661 H 6.483877 20.099372 31.719828 0.094674 H 5.836137 19.496974 29.796040 0.109656 H 5.094475 22.949428 28.795282 0.137249 H 5.703351 23.678136 30.994359 0.116709 H 8.394710 30.068091 7.882996 0.115826 H 8.077318 21.362465 3.284042 0.105830 H 7.348610 20.662906 1.233945 0.109927 H 4.890437 23.778535 1.036384 0.114906 H 5.509029 24.384172 3.160971 0.114300 H 5.120385 28.681927 6.069324 0.116559 H 4.585999 30.812992 5.473403 0.105490 H 7.850609 32.202394 7.206108 0.112698 H 3.756892 0.433986 5.904150 0.107825 H 3.105913 2.522947 5.249933 0.125091 H 6.959966 3.643538 5.081520 0.128444 H 7.588274 1.525428 5.709828 0.112661 H 0.667172 22.677377 28.481128 0.094674 H 2.590960 22.029637 29.083526 0.109656 H 3.591718 21.287975 25.631072 0.137249 H 1.392641 21.896851 24.902364 0.116709 H 24.504004 24.588210 18.512409 0.115826 H 29.102958 24.270818 27.218035 0.105830 H 31.153055 23.542110 27.917594 0.109927 H 31.350616 21.083937 24.801965 0.114906 H 29.226029 21.702529 24.196328 0.114300 H 26.317676 21.313885 19.898573 0.116559 H 26.913597 20.779499 17.767508 0.105490 H 25.180893 24.044109 16.378106 0.112698 H 26.482850 19.950392 15.759514 0.107825 H 27.137067 19.299413 13.670553 0.125091 H 27.305480 23.153466 12.549963 0.128444 H 26.677172 23.781774 14.668072 0.112661 H 16.860672 25.903123 3.905872 0.094674 H 18.784460 26.550863 3.303474 0.109656 H 19.785218 27.292525 6.755928 0.137249 H 17.586141 26.683649 7.484636 0.116709 H 8.310504 23.992290 13.874591 0.115826 H 12.909458 24.309682 5.168965 0.105830 H 14.959555 25.038390 4.469406 0.109927 H 15.157116 27.496563 7.585035 0.114906 H 13.032529 26.877971 8.190672 0.114300 H 10.124176 27.266615 12.488427 0.116559 H 10.720097 27.801001 14.619492 0.105490 H 8.987393 24.536391 16.008894 0.112698 H 10.289350 28.630108 16.627486 0.107825 H 10.943567 29.281087 18.716447 0.125091 H 11.111980 25.427034 19.837038 0.128444 H 10.483672 24.798726 17.718928 0.112661 H 15.526328 9.709623 12.287628 0.094674 H 13.602540 10.357363 12.890026 0.109656 H 12.601782 11.099025 9.437572 0.137249 H 14.800859 10.490149 8.708864 0.116709 H 24.076496 7.798790 2.318909 0.115826 H 19.477542 8.116182 11.024535 0.105830 H 17.427445 8.844890 11.724094 0.109927 H 17.229884 11.303063 8.608465 0.114906 H 19.354471 10.684471 8.002828 0.114300 H 22.262824 11.073115 3.705073 0.116559 H 21.666903 11.607501 1.574008 0.105490 H 23.399608 8.342891 0.184606 0.112698 H 22.097650 12.436608 31.953014 0.107825 H 21.443433 13.087587 29.864053 0.125091 H 21.275020 9.233534 28.743463 0.128444 H 21.903328 8.605226 30.861572 0.112661 H 31.719828 6.483877 20.099372 0.094674 H 29.796040 5.836137 19.496974 0.109656 H 28.795282 5.094475 22.949428 0.137249 H 30.994359 5.703351 23.678136 0.116709 H 7.882996 8.394710 30.068091 0.115826 H 3.284042 8.077318 21.362465 0.105830 H 1.233945 7.348610 20.662906 0.109927 H 1.036384 4.890437 23.778535 0.114906 H 3.160971 5.509029 24.384172 0.114300 H 6.069324 5.120385 28.681927 0.116559 H 5.473403 4.585999 30.812992 0.105490 H 7.206108 7.850609 32.202394 0.112698 H 5.904150 3.756892 0.433986 0.107825 H 5.249933 3.105913 2.522947 0.125091 H 5.081520 6.959966 3.643538 0.128444 H 5.709828 7.588274 1.525428 0.112661 H 28.481128 0.667172 22.677377 0.094674 H 29.083526 2.590960 22.029637 0.109656 H 25.631072 3.591718 21.287975 0.137249 H 24.902364 1.392641 21.896851 0.116709 H 18.512409 24.504004 24.588210 0.115826 H 27.218035 29.102958 24.270818 0.105830 H 27.917594 31.153055 23.542110 0.109927 H 24.801965 31.350616 21.083937 0.114906 H 24.196328 29.226029 21.702529 0.114300 H 19.898573 26.317676 21.313885 0.116559 H 17.767508 26.913597 20.779499 0.105490 H 16.378106 25.180893 24.044109 0.112698 H 15.759514 26.482850 19.950392 0.107825 H 13.670553 27.137067 19.299413 0.125091 H 12.549963 27.305480 23.153466 0.128444 H 14.668072 26.677172 23.781774 0.112661 H 3.905872 16.860672 25.903123 0.094674 H 3.303474 18.784460 26.550863 0.109656 H 6.755928 19.785218 27.292525 0.137249 H 7.484636 17.586141 26.683649 0.116709 H 13.874591 8.310504 23.992290 0.115826 H 5.168965 12.909458 24.309682 0.105830 H 4.469406 14.959555 25.038390 0.109927 H 7.585035 15.157116 27.496563 0.114906 H 8.190672 13.032529 26.877971 0.114300 H 12.488427 10.124176 27.266615 0.116559 H 14.619492 10.720097 27.801001 0.105490 H 16.008894 8.987393 24.536391 0.112698 H 16.627486 10.289350 28.630108 0.107825 H 18.716447 10.943567 29.281087 0.125091 H 19.837038 11.111980 25.427034 0.128444 H 17.718928 10.483672 24.798726 0.112661 H 12.287628 15.526328 9.709623 0.094674 H 12.890026 13.602540 10.357363 0.109656 H 9.437572 12.601782 11.099025 0.137249 H 8.708864 14.800859 10.490149 0.116709 H 2.318909 24.076496 7.798790 0.115826 H 11.024535 19.477542 8.116182 0.105830 H 11.724094 17.427445 8.844890 0.109927 H 8.608465 17.229884 11.303063 0.114906 H 8.002828 19.354471 10.684471 0.114300 H 3.705073 22.262824 11.073115 0.116559 H 1.574008 21.666903 11.607501 0.105490 H 0.184606 23.399608 8.342891 0.112698 H 31.953014 22.097650 12.436608 0.107825 H 29.864053 21.443433 13.087587 0.125091 H 28.743463 21.275020 9.233534 0.128444 H 30.861572 21.903328 8.605226 0.112661 H 20.099372 31.719828 6.483877 0.094674 H 19.496974 29.796040 5.836137 0.109656 H 22.949428 28.795282 5.094475 0.137249 H 23.678136 30.994359 5.703351 0.116709 H 30.068091 7.882996 8.394710 0.115826 H 21.362465 3.284042 8.077318 0.105830 H 20.662906 1.233945 7.348610 0.109927 H 23.778535 1.036384 4.890437 0.114906 H 24.384172 3.160971 5.509029 0.114300 H 28.681927 6.069324 5.120385 0.116559 H 30.812992 5.473403 4.585999 0.105490 H 32.202394 7.206108 7.850609 0.112698 H 0.433986 5.904150 3.756892 0.107825 H 2.522947 5.249933 3.105913 0.125091 H 3.643538 5.081520 6.959966 0.128444 H 1.525428 5.709828 7.588274 0.112661 H 9.709623 3.905872 31.719828 0.094674 H 10.357363 3.303474 29.796040 0.109656 H 11.099025 6.755928 28.795282 0.137249 H 10.490149 7.484636 30.994359 0.116709 H 7.798790 13.874591 7.882996 0.115826 H 8.116182 5.168965 3.284042 0.105830 H 8.844890 4.469406 1.233945 0.109927 H 11.303063 7.585035 1.036384 0.114906 H 10.684471 8.190672 3.160971 0.114300 H 11.073115 12.488427 6.069324 0.116559 H 11.607501 14.619492 5.473403 0.105490 H 8.342891 16.008894 7.206108 0.112698 H 12.436608 16.627486 5.904150 0.107825 H 13.087587 18.716447 5.249933 0.125091 H 9.233534 19.837038 5.081520 0.128444 H 8.605226 17.718928 5.709828 0.112661 H 6.483877 28.481128 15.526328 0.094674 H 5.836137 29.083526 13.602540 0.109656 H 5.094475 25.631072 12.601782 0.137249 H 5.703351 24.902364 14.800859 0.116709 H 8.394710 18.512409 24.076496 0.115826 H 8.077318 27.218035 19.477542 0.105830 H 7.348610 27.917594 17.427445 0.109927 H 4.890437 24.801965 17.229884 0.114906 H 5.509029 24.196328 19.354471 0.114300 H 5.120385 19.898573 22.262824 0.116559 H 4.585999 17.767508 21.666903 0.105490 H 7.850609 16.378106 23.399608 0.112698 H 3.756892 15.759514 22.097650 0.107825 H 3.105913 13.670553 21.443433 0.125091 H 6.959966 12.549963 21.275020 0.128444 H 7.588274 14.668072 21.903328 0.112661 H 22.677377 20.099372 16.860672 0.094674 H 22.029637 19.496974 18.784460 0.109656 H 21.287975 22.949428 19.785218 0.137249 H 21.896851 23.678136 17.586141 0.116709 H 24.588210 30.068091 8.310504 0.115826 H 24.270818 21.362465 12.909458 0.105830 H 23.542110 20.662906 14.959555 0.109927 H 21.083937 23.778535 15.157116 0.114906 H 21.702529 24.384172 13.032529 0.114300 H 21.313885 28.681927 10.124176 0.116559 H 20.779499 30.812992 10.720097 0.105490 H 24.044109 32.202394 8.987393 0.112698 H 19.950392 0.433986 10.289350 0.107825 H 19.299413 2.522947 10.943567 0.125091 H 23.153466 3.643538 11.111980 0.128444 H 23.781774 1.525428 10.483672 0.112661 H 25.903123 12.287628 0.667172 0.094674 H 26.550863 12.890026 2.590960 0.109656 H 27.292525 9.437572 3.591718 0.137249 H 26.683649 8.708864 1.392641 0.116709 H 23.992290 2.318909 24.504004 0.115826 H 24.309682 11.024535 29.102958 0.105830 H 25.038390 11.724094 31.153055 0.109927 H 27.496563 8.608465 31.350616 0.114906 H 26.877971 8.002828 29.226029 0.114300 H 27.266615 3.705073 26.317676 0.116559 H 27.801001 1.574008 26.913597 0.105490 H 24.536391 0.184606 25.180893 0.112698 H 28.630108 31.953014 26.482850 0.107825 H 29.281087 29.864053 27.137067 0.125091 H 25.427034 28.743463 27.305480 0.128444 H 24.798726 30.861572 26.677172 0.112661 H 31.719828 9.709623 3.905872 0.094674 H 29.796040 10.357363 3.303474 0.109656 H 28.795282 11.099025 6.755928 0.137249 H 30.994359 10.490149 7.484636 0.116709 H 7.882996 7.798790 13.874591 0.115826 H 3.284042 8.116182 5.168965 0.105830 H 1.233945 8.844890 4.469406 0.109927 H 1.036384 11.303063 7.585035 0.114906 H 3.160971 10.684471 8.190672 0.114300 H 6.069324 11.073115 12.488427 0.116559 H 5.473403 11.607501 14.619492 0.105490 H 7.206108 8.342891 16.008894 0.112698 H 5.904150 12.436608 16.627486 0.107825 H 5.249933 13.087587 18.716447 0.125091 H 5.081520 9.233534 19.837038 0.128444 H 5.709828 8.605226 17.718928 0.112661 H 15.526328 6.483877 28.481128 0.094674 H 13.602540 5.836137 29.083526 0.109656 H 12.601782 5.094475 25.631072 0.137249 H 14.800859 5.703351 24.902364 0.116709 H 24.076496 8.394710 18.512409 0.115826 H 19.477542 8.077318 27.218035 0.105830 H 17.427445 7.348610 27.917594 0.109927 H 17.229884 4.890437 24.801965 0.114906 H 19.354471 5.509029 24.196328 0.114300 H 22.262824 5.120385 19.898573 0.116559 H 21.666903 4.585999 17.767508 0.105490 H 23.399608 7.850609 16.378106 0.112698 H 22.097650 3.756892 15.759514 0.107825 H 21.443433 3.105913 13.670553 0.125091 H 21.275020 6.959966 12.549963 0.128444 H 21.903328 7.588274 14.668072 0.112661 H 16.860672 22.677377 20.099372 0.094674 H 18.784460 22.029637 19.496974 0.109656 H 19.785218 21.287975 22.949428 0.137249 H 17.586141 21.896851 23.678136 0.116709 H 8.310504 24.588210 30.068091 0.115826 H 12.909458 24.270818 21.362465 0.105830 H 14.959555 23.542110 20.662906 0.109927 H 15.157116 21.083937 23.778535 0.114906 H 13.032529 21.702529 24.384172 0.114300 H 10.124176 21.313885 28.681927 0.116559 H 10.720097 20.779499 30.812992 0.105490 H 8.987393 24.044109 32.202394 0.112698 H 10.289350 19.950392 0.433986 0.107825 H 10.943567 19.299413 2.522947 0.125091 H 11.111980 23.153466 3.643538 0.128444 H 10.483672 23.781774 1.525428 0.112661 H 0.667172 25.903123 12.287628 0.094674 H 2.590960 26.550863 12.890026 0.109656 H 3.591718 27.292525 9.437572 0.137249 H 1.392641 26.683649 8.708864 0.116709 H 24.504004 23.992290 2.318909 0.115826 H 29.102958 24.309682 11.024535 0.105830 H 31.153055 25.038390 11.724094 0.109927 H 31.350616 27.496563 8.608465 0.114906 H 29.226029 26.877971 8.002828 0.114300 H 26.317676 27.266615 3.705073 0.116559 H 26.913597 27.801001 1.574008 0.105490 H 25.180893 24.536391 0.184606 0.112698 H 26.482850 28.630108 31.953014 0.107825 H 27.137067 29.281087 29.864053 0.125091 H 27.305480 25.427034 28.743463 0.128444 H 26.677172 24.798726 30.861572 0.112661 H 3.905872 31.719828 9.709623 0.094674 H 3.303474 29.796040 10.357363 0.109656 H 6.755928 28.795282 11.099025 0.137249 H 7.484636 30.994359 10.490149 0.116709 H 13.874591 7.882996 7.798790 0.115826 H 5.168965 3.284042 8.116182 0.105830 H 4.469406 1.233945 8.844890 0.109927 H 7.585035 1.036384 11.303063 0.114906 H 8.190672 3.160971 10.684471 0.114300 H 12.488427 6.069324 11.073115 0.116559 H 14.619492 5.473403 11.607501 0.105490 H 16.008894 7.206108 8.342891 0.112698 H 16.627486 5.904150 12.436608 0.107825 H 18.716447 5.249933 13.087587 0.125091 H 19.837038 5.081520 9.233534 0.128444 H 17.718928 5.709828 8.605226 0.112661 H 28.481128 15.526328 6.483877 0.094674 H 29.083526 13.602540 5.836137 0.109656 H 25.631072 12.601782 5.094475 0.137249 H 24.902364 14.800859 5.703351 0.116709 H 18.512409 24.076496 8.394710 0.115826 H 27.218035 19.477542 8.077318 0.105830 H 27.917594 17.427445 7.348610 0.109927 H 24.801965 17.229884 4.890437 0.114906 H 24.196328 19.354471 5.509029 0.114300 H 19.898573 22.262824 5.120385 0.116559 H 17.767508 21.666903 4.585999 0.105490 H 16.378106 23.399608 7.850609 0.112698 H 15.759514 22.097650 3.756892 0.107825 H 13.670553 21.443433 3.105913 0.125091 H 12.549963 21.275020 6.959966 0.128444 H 14.668072 21.903328 7.588274 0.112661 H 20.099372 16.860672 22.677377 0.094674 H 19.496974 18.784460 22.029637 0.109656 H 22.949428 19.785218 21.287975 0.137249 H 23.678136 17.586141 21.896851 0.116709 H 30.068091 8.310504 24.588210 0.115826 H 21.362465 12.909458 24.270818 0.105830 H 20.662906 14.959555 23.542110 0.109927 H 23.778535 15.157116 21.083937 0.114906 H 24.384172 13.032529 21.702529 0.114300 H 28.681927 10.124176 21.313885 0.116559 H 30.812992 10.720097 20.779499 0.105490 H 32.202394 8.987393 24.044109 0.112698 H 0.433986 10.289350 19.950392 0.107825 H 2.522947 10.943567 19.299413 0.125091 H 3.643538 11.111980 23.153466 0.128444 H 1.525428 10.483672 23.781774 0.112661 H 12.287628 0.667172 25.903123 0.094674 H 12.890026 2.590960 26.550863 0.109656 H 9.437572 3.591718 27.292525 0.137249 H 8.708864 1.392641 26.683649 0.116709 H 2.318909 24.504004 23.992290 0.115826 H 11.024535 29.102958 24.309682 0.105830 H 11.724094 31.153055 25.038390 0.109927 H 8.608465 31.350616 27.496563 0.114906 H 8.002828 29.226029 26.877971 0.114300 H 3.705073 26.317676 27.266615 0.116559 H 1.574008 26.913597 27.801001 0.105490 H 0.184606 25.180893 24.536391 0.112698 H 31.953014 26.482850 28.630108 0.107825 H 29.864053 27.137067 29.281087 0.125091 H 28.743463 27.305480 25.427034 0.128444 H 30.861572 26.677172 24.798726 0.112661 C 22.084695 27.901401 1.088203 -0.099482 C 21.679858 28.283567 2.267090 -0.181866 C 21.300930 26.210799 2.863011 -0.204289 C 21.696051 25.793007 1.564292 -0.176579 C 23.816104 18.371850 25.004383 -0.092497 C 23.453046 25.228178 27.566519 0.617702 C 23.055010 25.652123 28.924506 -0.041404 C 23.601702 26.740003 29.535325 -0.092817 C 23.181643 27.145812 30.782224 -0.149906 C 22.242420 26.432326 31.487937 0.097718 C 21.709006 25.313679 30.890721 -0.152381 C 22.094411 24.940581 29.620826 -0.096562 C 21.786411 26.859511 0.431395 0.046516 C 20.896092 27.707079 2.976365 0.202777 C 23.370783 20.835853 24.949002 0.626934 C 23.019384 19.442240 25.336998 -0.046202 C 21.870617 19.196099 26.071535 -0.096595 C 21.563265 17.914869 26.434269 -0.151486 C 22.350269 16.840268 26.127888 0.092367 C 23.483166 17.085762 25.406630 -0.149415 C 21.945431 15.477100 26.534021 0.050092 C 20.602990 15.120195 26.665189 -0.131603 C 20.204954 13.868113 27.050918 -0.191866 C 21.162314 12.890350 27.315844 0.194136 C 22.505402 13.199646 27.156500 -0.175901 C 22.877529 14.473103 26.776276 -0.126513 C 26.495805 4.485600 17.281703 -0.099482 C 26.900642 4.103433 18.460590 -0.181866 C 27.279570 6.176201 19.056511 -0.204289 C 26.884449 6.593993 17.757792 -0.176579 C 24.764396 14.015150 8.810883 -0.092497 C 25.127454 7.158822 11.373019 0.617702 C 25.525490 6.734877 12.731006 -0.041404 C 24.978798 5.646997 13.341825 -0.092817 C 25.398857 5.241188 14.588724 -0.149906 C 26.338080 5.954674 15.294437 0.097718 C 26.871494 7.073321 14.697221 -0.152381 C 26.486089 7.446419 13.427326 -0.096562 C 26.794089 5.527489 16.624895 0.046516 C 27.684408 4.679921 19.169865 0.202777 C 25.209717 11.551147 8.755502 0.626934 C 25.561116 12.944760 9.143498 -0.046202 C 26.709883 13.190901 9.878035 -0.096595 C 27.017235 14.472131 10.240769 -0.151486 C 26.230231 15.546732 9.934388 0.092367 C 25.097334 15.301238 9.213130 -0.149415 C 26.635069 16.909900 10.340521 0.050092 C 27.977510 17.266805 10.471689 -0.131603 C 28.375546 18.518887 10.857418 -0.191866 C 27.418186 19.496650 11.122344 0.194136 C 26.075098 19.187354 10.963000 -0.175901 C 25.702971 17.913897 10.582776 -0.126513 C 10.302305 11.707901 15.105297 -0.099482 C 10.707142 12.090067 13.926410 -0.181866 C 11.086070 10.017299 13.330489 -0.204289 C 10.690949 9.599507 14.629208 -0.176579 C 8.570896 2.178350 23.576117 -0.092497 C 8.933954 9.034678 21.013981 0.617702 C 9.331990 9.458623 19.655994 -0.041404 C 8.785298 10.546503 19.045175 -0.092817 C 9.205357 10.952312 17.798276 -0.149906 C 10.144580 10.238826 17.092563 0.097718 C 10.677994 9.120179 17.689779 -0.152381 C 10.292589 8.747081 18.959674 -0.096562 C 10.600589 10.666011 15.762105 0.046516 C 11.490908 11.513579 13.217135 0.202777 C 9.016217 4.642353 23.631498 0.626934 C 9.367616 3.248740 23.243502 -0.046202 C 10.516383 3.002599 22.508965 -0.096595 C 10.823735 1.721369 22.146231 -0.151486 C 10.036731 0.646768 22.452612 0.092367 C 8.903834 0.892262 23.173870 -0.149415 C 10.441569 31.670600 22.046479 0.050092 C 11.784010 31.313695 21.915311 -0.131603 C 12.182046 30.061613 21.529582 -0.191866 C 11.224686 29.083850 21.264656 0.194136 C 9.881598 29.393146 21.424001 -0.175901 C 9.509471 30.666603 21.804224 -0.126513 C 5.891195 20.679100 31.298797 -0.099482 C 5.486358 20.296933 30.119910 -0.181866 C 5.107430 22.369701 29.523989 -0.204289 C 5.502551 22.787493 30.822708 -0.176579 C 7.622604 30.208650 7.382617 -0.092497 C 7.259546 23.352322 4.820481 0.617702 C 6.861510 22.928377 3.462494 -0.041404 C 7.408202 21.840497 2.851675 -0.092817 C 6.988143 21.434688 1.604776 -0.149906 C 6.048920 22.148174 0.899063 0.097718 C 5.515506 23.266821 1.496279 -0.152381 C 5.900911 23.639919 2.766174 -0.096562 C 5.592911 21.720989 31.955605 0.046516 C 4.702592 20.873422 29.410635 0.202777 C 7.177283 27.744647 7.437998 0.626934 C 6.825884 29.138260 7.050002 -0.046202 C 5.677117 29.384401 6.315465 -0.096595 C 5.369765 30.665631 5.952731 -0.151486 C 6.156769 31.740232 6.259112 0.092367 C 7.289666 31.494738 6.980370 -0.149415 C 5.751931 0.716400 5.852979 0.050092 C 4.409490 1.073305 5.721811 -0.131603 C 4.011454 2.325387 5.336082 -0.191866 C 4.968814 3.303150 5.071156 0.194136 C 6.311902 2.993854 5.230501 -0.175901 C 6.684029 1.720397 5.610724 -0.126513 C 1.088203 22.084695 27.901401 -0.099482 C 2.267090 21.679858 28.283567 -0.181866 C 2.863011 21.300930 26.210799 -0.204289 C 1.564292 21.696051 25.793007 -0.176579 C 25.004383 23.816104 18.371850 -0.092497 C 27.566519 23.453046 25.228178 0.617702 C 28.924506 23.055010 25.652123 -0.041404 C 29.535325 23.601702 26.740003 -0.092817 C 30.782224 23.181643 27.145812 -0.149906 C 31.487937 22.242420 26.432326 0.097718 C 30.890721 21.709006 25.313679 -0.152381 C 29.620826 22.094411 24.940581 -0.096562 C 0.431395 21.786411 26.859511 0.046516 C 2.976365 20.896092 27.707079 0.202777 C 24.949002 23.370783 20.835853 0.626934 C 25.336998 23.019384 19.442240 -0.046202 C 26.071535 21.870617 19.196099 -0.096595 C 26.434269 21.563265 17.914869 -0.151486 C 26.127888 22.350269 16.840268 0.092367 C 25.406630 23.483166 17.085762 -0.149415 C 26.534021 21.945431 15.477100 0.050092 C 26.665189 20.602990 15.120195 -0.131603 C 27.050918 20.204954 13.868113 -0.191866 C 27.315844 21.162314 12.890350 0.194136 C 27.156500 22.505402 13.199646 -0.175901 C 26.776276 22.877529 14.473103 -0.126513 C 17.281703 26.495805 4.485600 -0.099482 C 18.460590 26.900642 4.103433 -0.181866 C 19.056511 27.279570 6.176201 -0.204289 C 17.757792 26.884449 6.593993 -0.176579 C 8.810883 24.764396 14.015150 -0.092497 C 11.373019 25.127454 7.158822 0.617702 C 12.731006 25.525490 6.734877 -0.041404 C 13.341825 24.978798 5.646997 -0.092817 C 14.588724 25.398857 5.241188 -0.149906 C 15.294437 26.338080 5.954674 0.097718 C 14.697221 26.871494 7.073321 -0.152381 C 13.427326 26.486089 7.446419 -0.096562 C 16.624895 26.794089 5.527489 0.046516 C 19.169865 27.684408 4.679921 0.202777 C 8.755502 25.209717 11.551147 0.626934 C 9.143498 25.561116 12.944760 -0.046202 C 9.878035 26.709883 13.190901 -0.096595 C 10.240769 27.017235 14.472131 -0.151486 C 9.934388 26.230231 15.546732 0.092367 C 9.213130 25.097334 15.301238 -0.149415 C 10.340521 26.635069 16.909900 0.050092 C 10.471689 27.977510 17.266805 -0.131603 C 10.857418 28.375546 18.518887 -0.191866 C 11.122344 27.418186 19.496650 0.194136 C 10.963000 26.075098 19.187354 -0.175901 C 10.582776 25.702971 17.913897 -0.126513 C 15.105297 10.302305 11.707901 -0.099482 C 13.926410 10.707142 12.090067 -0.181866 C 13.330489 11.086070 10.017299 -0.204289 C 14.629208 10.690949 9.599507 -0.176579 C 23.576117 8.570896 2.178350 -0.092497 C 21.013981 8.933954 9.034678 0.617702 C 19.655994 9.331990 9.458623 -0.041404 C 19.045175 8.785298 10.546503 -0.092817 C 17.798276 9.205357 10.952312 -0.149906 C 17.092563 10.144580 10.238826 0.097718 C 17.689779 10.677994 9.120179 -0.152381 C 18.959674 10.292589 8.747081 -0.096562 C 15.762105 10.600589 10.666011 0.046516 C 13.217135 11.490908 11.513579 0.202777 C 23.631498 9.016217 4.642353 0.626934 C 23.243502 9.367616 3.248740 -0.046202 C 22.508965 10.516383 3.002599 -0.096595 C 22.146231 10.823735 1.721369 -0.151486 C 22.452612 10.036731 0.646768 0.092367 C 23.173870 8.903834 0.892262 -0.149415 C 22.046479 10.441569 31.670600 0.050092 C 21.915311 11.784010 31.313695 -0.131603 C 21.529582 12.182046 30.061613 -0.191866 C 21.264656 11.224686 29.083850 0.194136 C 21.424001 9.881598 29.393146 -0.175901 C 21.804224 9.509471 30.666603 -0.126513 C 31.298797 5.891195 20.679100 -0.099482 C 30.119910 5.486358 20.296933 -0.181866 C 29.523989 5.107430 22.369701 -0.204289 C 30.822708 5.502551 22.787493 -0.176579 C 7.382617 7.622604 30.208650 -0.092497 C 4.820481 7.259546 23.352322 0.617702 C 3.462494 6.861510 22.928377 -0.041404 C 2.851675 7.408202 21.840497 -0.092817 C 1.604776 6.988143 21.434688 -0.149906 C 0.899063 6.048920 22.148174 0.097718 C 1.496279 5.515506 23.266821 -0.152381 C 2.766174 5.900911 23.639919 -0.096562 C 31.955605 5.592911 21.720989 0.046516 C 29.410635 4.702592 20.873422 0.202777 C 7.437998 7.177283 27.744647 0.626934 C 7.050002 6.825884 29.138260 -0.046202 C 6.315465 5.677117 29.384401 -0.096595 C 5.952731 5.369765 30.665631 -0.151486 C 6.259112 6.156769 31.740232 0.092367 C 6.980370 7.289666 31.494738 -0.149415 C 5.852979 5.751931 0.716400 0.050092 C 5.721811 4.409490 1.073305 -0.131603 C 5.336082 4.011454 2.325387 -0.191866 C 5.071156 4.968814 3.303150 0.194136 C 5.230501 6.311902 2.993854 -0.175901 C 5.610724 6.684029 1.720397 -0.126513 C 27.901401 1.088203 22.084695 -0.099482 C 28.283567 2.267090 21.679858 -0.181866 C 26.210799 2.863011 21.300930 -0.204289 C 25.793007 1.564292 21.696051 -0.176579 C 18.371850 25.004383 23.816104 -0.092497 C 25.228178 27.566519 23.453046 0.617702 C 25.652123 28.924506 23.055010 -0.041404 C 26.740003 29.535325 23.601702 -0.092817 C 27.145812 30.782224 23.181643 -0.149906 C 26.432326 31.487937 22.242420 0.097718 C 25.313679 30.890721 21.709006 -0.152381 C 24.940581 29.620826 22.094411 -0.096562 C 26.859511 0.431395 21.786411 0.046516 C 27.707079 2.976365 20.896092 0.202777 C 20.835853 24.949002 23.370783 0.626934 C 19.442240 25.336998 23.019384 -0.046202 C 19.196099 26.071535 21.870617 -0.096595 C 17.914869 26.434269 21.563265 -0.151486 C 16.840268 26.127888 22.350269 0.092367 C 17.085762 25.406630 23.483166 -0.149415 C 15.477100 26.534021 21.945431 0.050092 C 15.120195 26.665189 20.602990 -0.131603 C 13.868113 27.050918 20.204954 -0.191866 C 12.890350 27.315844 21.162314 0.194136 C 13.199646 27.156500 22.505402 -0.175901 C 14.473103 26.776276 22.877529 -0.126513 C 4.485600 17.281703 26.495805 -0.099482 C 4.103433 18.460590 26.900642 -0.181866 C 6.176201 19.056511 27.279570 -0.204289 C 6.593993 17.757792 26.884449 -0.176579 C 14.015150 8.810883 24.764396 -0.092497 C 7.158822 11.373019 25.127454 0.617702 C 6.734877 12.731006 25.525490 -0.041404 C 5.646997 13.341825 24.978798 -0.092817 C 5.241188 14.588724 25.398857 -0.149906 C 5.954674 15.294437 26.338080 0.097718 C 7.073321 14.697221 26.871494 -0.152381 C 7.446419 13.427326 26.486089 -0.096562 C 5.527489 16.624895 26.794089 0.046516 C 4.679921 19.169865 27.684408 0.202777 C 11.551147 8.755502 25.209717 0.626934 C 12.944760 9.143498 25.561116 -0.046202 C 13.190901 9.878035 26.709883 -0.096595 C 14.472131 10.240769 27.017235 -0.151486 C 15.546732 9.934388 26.230231 0.092367 C 15.301238 9.213130 25.097334 -0.149415 C 16.909900 10.340521 26.635069 0.050092 C 17.266805 10.471689 27.977510 -0.131603 C 18.518887 10.857418 28.375546 -0.191866 C 19.496650 11.122344 27.418186 0.194136 C 19.187354 10.963000 26.075098 -0.175901 C 17.913897 10.582776 25.702971 -0.126513 C 11.707901 15.105297 10.302305 -0.099482 C 12.090067 13.926410 10.707142 -0.181866 C 10.017299 13.330489 11.086070 -0.204289 C 9.599507 14.629208 10.690949 -0.176579 C 2.178350 23.576117 8.570896 -0.092497 C 9.034678 21.013981 8.933954 0.617702 C 9.458623 19.655994 9.331990 -0.041404 C 10.546503 19.045175 8.785298 -0.092817 C 10.952312 17.798276 9.205357 -0.149906 C 10.238826 17.092563 10.144580 0.097718 C 9.120179 17.689779 10.677994 -0.152381 C 8.747081 18.959674 10.292589 -0.096562 C 10.666011 15.762105 10.600589 0.046516 C 11.513579 13.217135 11.490908 0.202777 C 4.642353 23.631498 9.016217 0.626934 C 3.248740 23.243502 9.367616 -0.046202 C 3.002599 22.508965 10.516383 -0.096595 C 1.721369 22.146231 10.823735 -0.151486 C 0.646768 22.452612 10.036731 0.092367 C 0.892262 23.173870 8.903834 -0.149415 C 31.670600 22.046479 10.441569 0.050092 C 31.313695 21.915311 11.784010 -0.131603 C 30.061613 21.529582 12.182046 -0.191866 C 29.083850 21.264656 11.224686 0.194136 C 29.393146 21.424001 9.881598 -0.175901 C 30.666603 21.804224 9.509471 -0.126513 C 20.679100 31.298797 5.891195 -0.099482 C 20.296933 30.119910 5.486358 -0.181866 C 22.369701 29.523989 5.107430 -0.204289 C 22.787493 30.822708 5.502551 -0.176579 C 30.208650 7.382617 7.622604 -0.092497 C 23.352322 4.820481 7.259546 0.617702 C 22.928377 3.462494 6.861510 -0.041404 C 21.840497 2.851675 7.408202 -0.092817 C 21.434688 1.604776 6.988143 -0.149906 C 22.148174 0.899063 6.048920 0.097718 C 23.266821 1.496279 5.515506 -0.152381 C 23.639919 2.766174 5.900911 -0.096562 C 21.720989 31.955605 5.592911 0.046516 C 20.873422 29.410635 4.702592 0.202777 C 27.744647 7.437998 7.177283 0.626934 C 29.138260 7.050002 6.825884 -0.046202 C 29.384401 6.315465 5.677117 -0.096595 C 30.665631 5.952731 5.369765 -0.151486 C 31.740232 6.259112 6.156769 0.092367 C 31.494738 6.980370 7.289666 -0.149415 C 0.716400 5.852979 5.751931 0.050092 C 1.073305 5.721811 4.409490 -0.131603 C 2.325387 5.336082 4.011454 -0.191866 C 3.303150 5.071156 4.968814 0.194136 C 2.993854 5.230501 6.311902 -0.175901 C 1.720397 5.610724 6.684029 -0.126513 C 10.302305 4.485600 31.298797 -0.099482 C 10.707142 4.103433 30.119910 -0.181866 C 11.086070 6.176201 29.523989 -0.204289 C 10.690949 6.593993 30.822708 -0.176579 C 8.570896 14.015150 7.382617 -0.092497 C 8.933954 7.158822 4.820481 0.617702 C 9.331990 6.734877 3.462494 -0.041404 C 8.785298 5.646997 2.851675 -0.092817 C 9.205357 5.241188 1.604776 -0.149906 C 10.144580 5.954674 0.899063 0.097718 C 10.677994 7.073321 1.496279 -0.152381 C 10.292589 7.446419 2.766174 -0.096562 C 10.600589 5.527489 31.955605 0.046516 C 11.490908 4.679921 29.410635 0.202777 C 9.016217 11.551147 7.437998 0.626934 C 9.367616 12.944760 7.050002 -0.046202 C 10.516383 13.190901 6.315465 -0.096595 C 10.823735 14.472131 5.952731 -0.151486 C 10.036731 15.546732 6.259112 0.092367 C 8.903834 15.301238 6.980370 -0.149415 C 10.441569 16.909900 5.852979 0.050092 C 11.784010 17.266805 5.721811 -0.131603 C 12.182046 18.518887 5.336082 -0.191866 C 11.224686 19.496650 5.071156 0.194136 C 9.881598 19.187354 5.230501 -0.175901 C 9.509471 17.913897 5.610724 -0.126513 C 5.891195 27.901401 15.105297 -0.099482 C 5.486358 28.283567 13.926410 -0.181866 C 5.107430 26.210799 13.330489 -0.204289 C 5.502551 25.793007 14.629208 -0.176579 C 7.622604 18.371850 23.576117 -0.092497 C 7.259546 25.228178 21.013981 0.617702 C 6.861510 25.652123 19.655994 -0.041404 C 7.408202 26.740003 19.045175 -0.092817 C 6.988143 27.145812 17.798276 -0.149906 C 6.048920 26.432326 17.092563 0.097718 C 5.515506 25.313679 17.689779 -0.152381 C 5.900911 24.940581 18.959674 -0.096562 C 5.592911 26.859511 15.762105 0.046516 C 4.702592 27.707079 13.217135 0.202777 C 7.177283 20.835853 23.631498 0.626934 C 6.825884 19.442240 23.243502 -0.046202 C 5.677117 19.196099 22.508965 -0.096595 C 5.369765 17.914869 22.146231 -0.151486 C 6.156769 16.840268 22.452612 0.092367 C 7.289666 17.085762 23.173870 -0.149415 C 5.751931 15.477100 22.046479 0.050092 C 4.409490 15.120195 21.915311 -0.131603 C 4.011454 13.868113 21.529582 -0.191866 C 4.968814 12.890350 21.264656 0.194136 C 6.311902 13.199646 21.424001 -0.175901 C 6.684029 14.473103 21.804224 -0.126513 C 22.084695 20.679100 17.281703 -0.099482 C 21.679858 20.296933 18.460590 -0.181866 C 21.300930 22.369701 19.056511 -0.204289 C 21.696051 22.787493 17.757792 -0.176579 C 23.816104 30.208650 8.810883 -0.092497 C 23.453046 23.352322 11.373019 0.617702 C 23.055010 22.928377 12.731006 -0.041404 C 23.601702 21.840497 13.341825 -0.092817 C 23.181643 21.434688 14.588724 -0.149906 C 22.242420 22.148174 15.294437 0.097718 C 21.709006 23.266821 14.697221 -0.152381 C 22.094411 23.639919 13.427326 -0.096562 C 21.786411 21.720989 16.624895 0.046516 C 20.896092 20.873422 19.169865 0.202777 C 23.370783 27.744647 8.755502 0.626934 C 23.019384 29.138260 9.143498 -0.046202 C 21.870617 29.384401 9.878035 -0.096595 C 21.563265 30.665631 10.240769 -0.151486 C 22.350269 31.740232 9.934388 0.092367 C 23.483166 31.494738 9.213130 -0.149415 C 21.945431 0.716400 10.340521 0.050092 C 20.602990 1.073305 10.471689 -0.131603 C 20.204954 2.325387 10.857418 -0.191866 C 21.162314 3.303150 11.122344 0.194136 C 22.505402 2.993854 10.963000 -0.175901 C 22.877529 1.720397 10.582776 -0.126513 C 26.495805 11.707901 1.088203 -0.099482 C 26.900642 12.090067 2.267090 -0.181866 C 27.279570 10.017299 2.863011 -0.204289 C 26.884449 9.599507 1.564292 -0.176579 C 24.764396 2.178350 25.004383 -0.092497 C 25.127454 9.034678 27.566519 0.617702 C 25.525490 9.458623 28.924506 -0.041404 C 24.978798 10.546503 29.535325 -0.092817 C 25.398857 10.952312 30.782224 -0.149906 C 26.338080 10.238826 31.487937 0.097718 C 26.871494 9.120179 30.890721 -0.152381 C 26.486089 8.747081 29.620826 -0.096562 C 26.794089 10.666011 0.431395 0.046516 C 27.684408 11.513579 2.976365 0.202777 C 25.209717 4.642353 24.949002 0.626934 C 25.561116 3.248740 25.336998 -0.046202 C 26.709883 3.002599 26.071535 -0.096595 C 27.017235 1.721369 26.434269 -0.151486 C 26.230231 0.646768 26.127888 0.092367 C 25.097334 0.892262 25.406630 -0.149415 C 26.635069 31.670600 26.534021 0.050092 C 27.977510 31.313695 26.665189 -0.131603 C 28.375546 30.061613 27.050918 -0.191866 C 27.418186 29.083850 27.315844 0.194136 C 26.075098 29.393146 27.156500 -0.175901 C 25.702971 30.666603 26.776276 -0.126513 C 31.298797 10.302305 4.485600 -0.099482 C 30.119910 10.707142 4.103433 -0.181866 C 29.523989 11.086070 6.176201 -0.204289 C 30.822708 10.690949 6.593993 -0.176579 C 7.382617 8.570896 14.015150 -0.092497 C 4.820481 8.933954 7.158822 0.617702 C 3.462494 9.331990 6.734877 -0.041404 C 2.851675 8.785298 5.646997 -0.092817 C 1.604776 9.205357 5.241188 -0.149906 C 0.899063 10.144580 5.954674 0.097718 C 1.496279 10.677994 7.073321 -0.152381 C 2.766174 10.292589 7.446419 -0.096562 C 31.955605 10.600589 5.527489 0.046516 C 29.410635 11.490908 4.679921 0.202777 C 7.437998 9.016217 11.551147 0.626934 C 7.050002 9.367616 12.944760 -0.046202 C 6.315465 10.516383 13.190901 -0.096595 C 5.952731 10.823735 14.472131 -0.151486 C 6.259112 10.036731 15.546732 0.092367 C 6.980370 8.903834 15.301238 -0.149415 C 5.852979 10.441569 16.909900 0.050092 C 5.721811 11.784010 17.266805 -0.131603 C 5.336082 12.182046 18.518887 -0.191866 C 5.071156 11.224686 19.496650 0.194136 C 5.230501 9.881598 19.187354 -0.175901 C 5.610724 9.509471 17.913897 -0.126513 C 15.105297 5.891195 27.901401 -0.099482 C 13.926410 5.486358 28.283567 -0.181866 C 13.330489 5.107430 26.210799 -0.204289 C 14.629208 5.502551 25.793007 -0.176579 C 23.576117 7.622604 18.371850 -0.092497 C 21.013981 7.259546 25.228178 0.617702 C 19.655994 6.861510 25.652123 -0.041404 C 19.045175 7.408202 26.740003 -0.092817 C 17.798276 6.988143 27.145812 -0.149906 C 17.092563 6.048920 26.432326 0.097718 C 17.689779 5.515506 25.313679 -0.152381 C 18.959674 5.900911 24.940581 -0.096562 C 15.762105 5.592911 26.859511 0.046516 C 13.217135 4.702592 27.707079 0.202777 C 23.631498 7.177283 20.835853 0.626934 C 23.243502 6.825884 19.442240 -0.046202 C 22.508965 5.677117 19.196099 -0.096595 C 22.146231 5.369765 17.914869 -0.151486 C 22.452612 6.156769 16.840268 0.092367 C 23.173870 7.289666 17.085762 -0.149415 C 22.046479 5.751931 15.477100 0.050092 C 21.915311 4.409490 15.120195 -0.131603 C 21.529582 4.011454 13.868113 -0.191866 C 21.264656 4.968814 12.890350 0.194136 C 21.424001 6.311902 13.199646 -0.175901 C 21.804224 6.684029 14.473103 -0.126513 C 17.281703 22.084695 20.679100 -0.099482 C 18.460590 21.679858 20.296933 -0.181866 C 19.056511 21.300930 22.369701 -0.204289 C 17.757792 21.696051 22.787493 -0.176579 C 8.810883 23.816104 30.208650 -0.092497 C 11.373019 23.453046 23.352322 0.617702 C 12.731006 23.055010 22.928377 -0.041404 C 13.341825 23.601702 21.840497 -0.092817 C 14.588724 23.181643 21.434688 -0.149906 C 15.294437 22.242420 22.148174 0.097718 C 14.697221 21.709006 23.266821 -0.152381 C 13.427326 22.094411 23.639919 -0.096562 C 16.624895 21.786411 21.720989 0.046516 C 19.169865 20.896092 20.873422 0.202777 C 8.755502 23.370783 27.744647 0.626934 C 9.143498 23.019384 29.138260 -0.046202 C 9.878035 21.870617 29.384401 -0.096595 C 10.240769 21.563265 30.665631 -0.151486 C 9.934388 22.350269 31.740232 0.092367 C 9.213130 23.483166 31.494738 -0.149415 C 10.340521 21.945431 0.716400 0.050092 C 10.471689 20.602990 1.073305 -0.131603 C 10.857418 20.204954 2.325387 -0.191866 C 11.122344 21.162314 3.303150 0.194136 C 10.963000 22.505402 2.993854 -0.175901 C 10.582776 22.877529 1.720397 -0.126513 C 1.088203 26.495805 11.707901 -0.099482 C 2.267090 26.900642 12.090067 -0.181866 C 2.863011 27.279570 10.017299 -0.204289 C 1.564292 26.884449 9.599507 -0.176579 C 25.004383 24.764396 2.178350 -0.092497 C 27.566519 25.127454 9.034678 0.617702 C 28.924506 25.525490 9.458623 -0.041404 C 29.535325 24.978798 10.546503 -0.092817 C 30.782224 25.398857 10.952312 -0.149906 C 31.487937 26.338080 10.238826 0.097718 C 30.890721 26.871494 9.120179 -0.152381 C 29.620826 26.486089 8.747081 -0.096562 C 0.431395 26.794089 10.666011 0.046516 C 2.976365 27.684408 11.513579 0.202777 C 24.949002 25.209717 4.642353 0.626934 C 25.336998 25.561116 3.248740 -0.046202 C 26.071535 26.709883 3.002599 -0.096595 C 26.434269 27.017235 1.721369 -0.151486 C 26.127888 26.230231 0.646768 0.092367 C 25.406630 25.097334 0.892262 -0.149415 C 26.534021 26.635069 31.670600 0.050092 C 26.665189 27.977510 31.313695 -0.131603 C 27.050918 28.375546 30.061613 -0.191866 C 27.315844 27.418186 29.083850 0.194136 C 27.156500 26.075098 29.393146 -0.175901 C 26.776276 25.702971 30.666603 -0.126513 C 4.485600 31.298797 10.302305 -0.099482 C 4.103433 30.119910 10.707142 -0.181866 C 6.176201 29.523989 11.086070 -0.204289 C 6.593993 30.822708 10.690949 -0.176579 C 14.015150 7.382617 8.570896 -0.092497 C 7.158822 4.820481 8.933954 0.617702 C 6.734877 3.462494 9.331990 -0.041404 C 5.646997 2.851675 8.785298 -0.092817 C 5.241188 1.604776 9.205357 -0.149906 C 5.954674 0.899063 10.144580 0.097718 C 7.073321 1.496279 10.677994 -0.152381 C 7.446419 2.766174 10.292589 -0.096562 C 5.527489 31.955605 10.600589 0.046516 C 4.679921 29.410635 11.490908 0.202777 C 11.551147 7.437998 9.016217 0.626934 C 12.944760 7.050002 9.367616 -0.046202 C 13.190901 6.315465 10.516383 -0.096595 C 14.472131 5.952731 10.823735 -0.151486 C 15.546732 6.259112 10.036731 0.092367 C 15.301238 6.980370 8.903834 -0.149415 C 16.909900 5.852979 10.441569 0.050092 C 17.266805 5.721811 11.784010 -0.131603 C 18.518887 5.336082 12.182046 -0.191866 C 19.496650 5.071156 11.224686 0.194136 C 19.187354 5.230501 9.881598 -0.175901 C 17.913897 5.610724 9.509471 -0.126513 C 27.901401 15.105297 5.891195 -0.099482 C 28.283567 13.926410 5.486358 -0.181866 C 26.210799 13.330489 5.107430 -0.204289 C 25.793007 14.629208 5.502551 -0.176579 C 18.371850 23.576117 7.622604 -0.092497 C 25.228178 21.013981 7.259546 0.617702 C 25.652123 19.655994 6.861510 -0.041404 C 26.740003 19.045175 7.408202 -0.092817 C 27.145812 17.798276 6.988143 -0.149906 C 26.432326 17.092563 6.048920 0.097718 C 25.313679 17.689779 5.515506 -0.152381 C 24.940581 18.959674 5.900911 -0.096562 C 26.859511 15.762105 5.592911 0.046516 C 27.707079 13.217135 4.702592 0.202777 C 20.835853 23.631498 7.177283 0.626934 C 19.442240 23.243502 6.825884 -0.046202 C 19.196099 22.508965 5.677117 -0.096595 C 17.914869 22.146231 5.369765 -0.151486 C 16.840268 22.452612 6.156769 0.092367 C 17.085762 23.173870 7.289666 -0.149415 C 15.477100 22.046479 5.751931 0.050092 C 15.120195 21.915311 4.409490 -0.131603 C 13.868113 21.529582 4.011454 -0.191866 C 12.890350 21.264656 4.968814 0.194136 C 13.199646 21.424001 6.311902 -0.175901 C 14.473103 21.804224 6.684029 -0.126513 C 20.679100 17.281703 22.084695 -0.099482 C 20.296933 18.460590 21.679858 -0.181866 C 22.369701 19.056511 21.300930 -0.204289 C 22.787493 17.757792 21.696051 -0.176579 C 30.208650 8.810883 23.816104 -0.092497 C 23.352322 11.373019 23.453046 0.617702 C 22.928377 12.731006 23.055010 -0.041404 C 21.840497 13.341825 23.601702 -0.092817 C 21.434688 14.588724 23.181643 -0.149906 C 22.148174 15.294437 22.242420 0.097718 C 23.266821 14.697221 21.709006 -0.152381 C 23.639919 13.427326 22.094411 -0.096562 C 21.720989 16.624895 21.786411 0.046516 C 20.873422 19.169865 20.896092 0.202777 C 27.744647 8.755502 23.370783 0.626934 C 29.138260 9.143498 23.019384 -0.046202 C 29.384401 9.878035 21.870617 -0.096595 C 30.665631 10.240769 21.563265 -0.151486 C 31.740232 9.934388 22.350269 0.092367 C 31.494738 9.213130 23.483166 -0.149415 C 0.716400 10.340521 21.945431 0.050092 C 1.073305 10.471689 20.602990 -0.131603 C 2.325387 10.857418 20.204954 -0.191866 C 3.303150 11.122344 21.162314 0.194136 C 2.993854 10.963000 22.505402 -0.175901 C 1.720397 10.582776 22.877529 -0.126513 C 11.707901 1.088203 26.495805 -0.099482 C 12.090067 2.267090 26.900642 -0.181866 C 10.017299 2.863011 27.279570 -0.204289 C 9.599507 1.564292 26.884449 -0.176579 C 2.178350 25.004383 24.764396 -0.092497 C 9.034678 27.566519 25.127454 0.617702 C 9.458623 28.924506 25.525490 -0.041404 C 10.546503 29.535325 24.978798 -0.092817 C 10.952312 30.782224 25.398857 -0.149906 C 10.238826 31.487937 26.338080 0.097718 C 9.120179 30.890721 26.871494 -0.152381 C 8.747081 29.620826 26.486089 -0.096562 C 10.666011 0.431395 26.794089 0.046516 C 11.513579 2.976365 27.684408 0.202777 C 4.642353 24.949002 25.209717 0.626934 C 3.248740 25.336998 25.561116 -0.046202 C 3.002599 26.071535 26.709883 -0.096595 C 1.721369 26.434269 27.017235 -0.151486 C 0.646768 26.127888 26.230231 0.092367 C 0.892262 25.406630 25.097334 -0.149415 C 31.670600 26.534021 26.635069 0.050092 C 31.313695 26.665189 27.977510 -0.131603 C 30.061613 27.050918 28.375546 -0.191866 C 29.083850 27.315844 27.418186 0.194136 C 29.393146 27.156500 26.075098 -0.175901 C 30.666603 26.776276 25.702971 -0.126513 N 20.410287 28.170213 4.216787 -0.136730 N 28.170213 4.216787 20.410287 -0.136730 N 11.976713 11.976713 11.976713 -0.136730 N 4.216787 20.410287 28.170213 -0.136730 N 20.790835 11.596165 27.789665 -0.189036 N 27.789665 20.790835 11.596165 -0.189036 N 11.596165 27.789665 20.790835 -0.189036 N 4.597335 4.597335 4.597335 -0.189036 N 11.976713 4.216787 28.170213 -0.136730 N 4.216787 28.170213 11.976713 -0.136730 N 20.410287 20.410287 20.410287 -0.136730 N 28.170213 11.976713 4.216787 -0.136730 N 11.596165 20.790835 4.597335 -0.189036 N 4.597335 11.596165 20.790835 -0.189036 N 20.790835 4.597335 11.596165 -0.189036 N 27.789665 27.789665 27.789665 -0.189036 O 24.420446 25.815678 27.022093 -0.553890 O 22.785226 24.298994 27.034401 -0.562849 O 22.574711 21.726819 25.268337 -0.558119 O 24.435991 21.009447 24.324904 -0.557881 O 24.160054 6.571322 10.828593 -0.553890 O 25.795274 8.088006 10.840901 -0.562849 O 26.005789 10.660181 9.074837 -0.558119 O 24.144509 11.377553 8.131404 -0.557881 O 7.966554 9.622178 21.558407 -0.553890 O 9.601774 8.105494 21.546099 -0.562849 O 9.812289 5.533319 23.312163 -0.558119 O 7.951009 4.815947 24.255596 -0.557881 O 8.226946 22.764822 5.364907 -0.553890 O 6.591726 24.281506 5.352599 -0.562849 O 6.381211 26.853681 7.118663 -0.558119 O 8.242492 27.571053 8.062096 -0.557881 O 27.022093 24.420446 25.815678 -0.553890 O 27.034401 22.785226 24.298994 -0.562849 O 25.268337 22.574711 21.726819 -0.558119 O 24.324904 24.435991 21.009447 -0.557881 O 10.828593 24.160054 6.571322 -0.553890 O 10.840901 25.795274 8.088006 -0.562849 O 9.074837 26.005789 10.660181 -0.558119 O 8.131404 24.144509 11.377553 -0.557881 O 21.558407 7.966554 9.622178 -0.553890 O 21.546099 9.601774 8.105494 -0.562849 O 23.312163 9.812289 5.533319 -0.558119 O 24.255596 7.951009 4.815947 -0.557881 O 5.364907 8.226946 22.764822 -0.553890 O 5.352599 6.591726 24.281506 -0.562849 O 7.118663 6.381211 26.853681 -0.558119 O 8.062096 8.242492 27.571053 -0.557881 O 25.815678 27.022093 24.420446 -0.553890 O 24.298994 27.034401 22.785226 -0.562849 O 21.726819 25.268337 22.574711 -0.558119 O 21.009447 24.324904 24.435991 -0.557881 O 6.571322 10.828593 24.160054 -0.553890 O 8.088006 10.840901 25.795274 -0.562849 O 10.660181 9.074837 26.005789 -0.558119 O 11.377553 8.131404 24.144509 -0.557881 O 9.622178 21.558407 7.966554 -0.553890 O 8.105494 21.546099 9.601774 -0.562849 O 5.533319 23.312163 9.812289 -0.558119 O 4.815947 24.255596 7.951009 -0.557881 O 22.764822 5.364907 8.226946 -0.553890 O 24.281506 5.352599 6.591726 -0.562849 O 26.853681 7.118663 6.381211 -0.558119 O 27.571053 8.062096 8.242492 -0.557881 O 24.238755 24.238755 24.238755 -1.042526 O 24.341745 8.148245 8.045255 -1.042526 O 8.148245 8.045255 24.341745 -1.042526 O 8.045255 24.341745 8.148245 -1.042526 O 7.966554 6.571322 5.364907 -0.553890 O 9.601774 8.088006 5.352599 -0.562849 O 9.812289 10.660181 7.118663 -0.558119 O 7.951009 11.377553 8.062096 -0.557881 O 8.226946 25.815678 21.558407 -0.553890 O 6.591726 24.298994 21.546099 -0.562849 O 6.381211 21.726819 23.312163 -0.558119 O 8.242492 21.009447 24.255596 -0.557881 O 24.420446 22.764822 10.828593 -0.553890 O 22.785226 24.281506 10.840901 -0.562849 O 22.574711 26.853681 9.074837 -0.558119 O 24.435991 27.571053 8.131404 -0.557881 O 24.160054 9.622178 27.022093 -0.553890 O 25.795274 8.105494 27.034401 -0.562849 O 26.005789 5.533319 25.268337 -0.558119 O 24.144509 4.815947 24.324904 -0.557881 O 5.364907 7.966554 6.571322 -0.553890 O 5.352599 9.601774 8.088006 -0.562849 O 7.118663 9.812289 10.660181 -0.558119 O 8.062096 7.951009 11.377553 -0.557881 O 21.558407 8.226946 25.815678 -0.553890 O 21.546099 6.591726 24.298994 -0.562849 O 23.312163 6.381211 21.726819 -0.558119 O 24.255596 8.242492 21.009447 -0.557881 O 10.828593 24.420446 22.764822 -0.553890 O 10.840901 22.785226 24.281506 -0.562849 O 9.074837 22.574711 26.853681 -0.558119 O 8.131404 24.435991 27.571053 -0.557881 O 27.022093 24.160054 9.622178 -0.553890 O 27.034401 25.795274 8.105494 -0.562849 O 25.268337 26.005789 5.533319 -0.558119 O 24.324904 24.144509 4.815947 -0.557881 O 6.571322 5.364907 7.966554 -0.553890 O 8.088006 5.352599 9.601774 -0.562849 O 10.660181 7.118663 9.812289 -0.558119 O 11.377553 8.062096 7.951009 -0.557881 O 25.815678 21.558407 8.226946 -0.553890 O 24.298994 21.546099 6.591726 -0.562849 O 21.726819 23.312163 6.381211 -0.558119 O 21.009447 24.255596 8.242492 -0.557881 O 22.764822 10.828593 24.420446 -0.553890 O 24.281506 10.840901 22.785226 -0.562849 O 26.853681 9.074837 22.574711 -0.558119 O 27.571053 8.131404 24.435991 -0.557881 O 9.622178 27.022093 24.160054 -0.553890 O 8.105494 27.034401 25.795274 -0.562849 O 5.533319 25.268337 26.005789 -0.558119 O 4.815947 24.324904 24.144509 -0.557881 O 8.148245 8.148245 8.148245 -1.042526 O 8.045255 24.238755 24.341745 -1.042526 O 24.238755 24.341745 8.045255 -1.042526 O 24.341745 8.045255 24.238755 -1.042526 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 22.660860 23.661942 25.210689 0.965671 88.042871 0.16960435E+04 0.52868075E+05 16.485614 13.714076 0.060156 1.895229 0.998586 45.119779 123.483597 0.472522 0.415841 -1.128416 -0.036432 -0.015839 0.036081 0.053666 0.042815 -0.069556 -0.032150 0.082484 -0.041618 -0.060711 -0.052019 0.112731 21.379281 19.695112 0.364104 4.172066 22.940994 3.145164 21.501737 -0.000000 2 Zn 25.919640 8.725058 9.017189 0.965671 88.042865 0.16960434E+04 0.52868070E+05 16.485613 13.714076 0.060156 1.895229 0.998586 45.119779 123.483597 0.472522 0.415841 -1.128416 0.036432 0.015839 0.036081 0.053666 0.042815 0.069556 0.032150 0.082484 -0.041618 -0.060711 -0.052019 0.112731 21.379280 19.695115 0.364102 -4.172065 22.940993 -3.145164 21.501733 -0.000000 3 Zn 9.726140 7.468442 23.369811 0.965671 88.042872 0.16960435E+04 0.52868075E+05 16.485614 13.714076 0.060156 1.895229 0.998586 45.119779 123.483597 0.472522 0.415841 -1.128416 0.036432 -0.015839 -0.036081 0.053666 -0.042815 -0.069556 0.032150 0.082484 -0.041618 -0.060711 -0.052019 0.112731 21.379281 19.695112 -0.364104 4.172066 22.940994 -3.145164 21.501738 -0.000000 4 Zn 6.467360 24.918558 7.176311 0.965671 88.042873 0.16960435E+04 0.52868075E+05 16.485614 13.714076 0.060156 1.895229 0.998586 45.119779 123.483597 0.472522 0.415841 -1.128416 -0.036432 0.015839 -0.036081 0.053666 -0.042815 0.069556 -0.032150 0.082484 -0.041618 -0.060711 -0.052019 0.112731 21.379281 19.695112 -0.364104 -4.172066 22.940994 3.145164 21.501738 -0.000000 5 Zn 25.210689 22.660860 23.661942 0.965671 88.042871 0.16960435E+04 0.52868075E+05 16.485614 13.714076 0.060156 1.895229 0.998586 45.119779 123.483597 0.472522 0.415841 -1.128416 0.036081 -0.036432 -0.015839 0.053666 -0.069556 -0.032150 0.042815 -0.062051 -0.102916 -0.060711 -0.052019 0.112731 21.379281 21.501738 4.172066 3.145165 19.695112 0.364104 22.940994 -0.000000 6 Zn 9.017189 25.919640 8.725058 0.965671 88.042865 0.16960434E+04 0.52868070E+05 16.485613 13.714076 0.060156 1.895229 0.998586 45.119779 123.483597 0.472522 0.415841 -1.128416 0.036081 0.036432 0.015839 0.053666 0.069556 0.032150 0.042815 -0.062051 -0.102916 -0.060711 -0.052019 0.112731 21.379280 21.501733 -4.172065 -3.145164 19.695115 0.364102 22.940993 -0.000000 7 Zn 23.369811 9.726140 7.468442 0.965671 88.042872 0.16960435E+04 0.52868075E+05 16.485614 13.714076 0.060156 1.895229 0.998586 45.119779 123.483597 0.472522 0.415841 -1.128416 -0.036081 0.036432 -0.015839 0.053666 -0.069556 0.032150 -0.042815 -0.062051 -0.102916 -0.060711 -0.052019 0.112731 21.379281 21.501738 4.172066 -3.145165 19.695112 -0.364104 22.940994 -0.000000 8 Zn 7.176311 6.467360 24.918558 0.965671 88.042872 0.16960435E+04 0.52868075E+05 16.485614 13.714076 0.060156 1.895229 0.998586 45.119779 123.483597 0.472522 0.415841 -1.128416 -0.036081 -0.036432 0.015839 0.053666 0.069556 -0.032150 -0.042815 -0.062051 -0.102916 -0.060711 -0.052019 0.112731 21.379281 21.501738 -4.172066 3.145165 19.695112 -0.364104 22.940994 -0.000000 9 Zn 23.661942 25.210689 22.660860 0.965671 88.042872 0.16960435E+04 0.52868076E+05 16.485614 13.714077 0.060156 1.895229 0.998586 45.119779 123.483598 0.472522 0.415841 -1.128416 -0.015839 0.036081 -0.036432 0.053666 -0.032150 0.042815 -0.069556 -0.020433 0.144534 -0.060711 -0.052019 0.112731 21.379281 22.940994 3.145165 0.364104 21.501738 4.172066 19.695112 -0.000000 10 Zn 8.725058 9.017189 25.919640 0.965671 88.042865 0.16960434E+04 0.52868070E+05 16.485613 13.714076 0.060156 1.895229 0.998586 45.119779 123.483597 0.472522 0.415841 -1.128416 0.015839 0.036081 0.036432 0.053666 0.032150 0.042815 0.069556 -0.020433 0.144534 -0.060711 -0.052019 0.112731 21.379280 22.940993 -3.145164 0.364102 21.501733 -4.172066 19.695115 -0.000000 11 Zn 7.468442 23.369811 9.726140 0.965671 88.042873 0.16960435E+04 0.52868076E+05 16.485614 13.714077 0.060156 1.895229 0.998586 45.119779 123.483598 0.472522 0.415841 -1.128416 -0.015839 -0.036081 0.036432 0.053666 0.032150 -0.042815 -0.069556 -0.020433 0.144534 -0.060711 -0.052019 0.112731 21.379281 22.940994 -3.145165 -0.364104 21.501738 4.172066 19.695112 -0.000000 12 Zn 24.918558 7.176311 6.467360 0.965671 88.042873 0.16960435E+04 0.52868076E+05 16.485614 13.714077 0.060156 1.895229 0.998586 45.119779 123.483598 0.472522 0.415841 -1.128416 0.015839 -0.036081 -0.036432 0.053666 -0.032150 -0.042815 0.069556 -0.020433 0.144534 -0.060711 -0.052019 0.112731 21.379282 22.940995 3.145165 -0.364104 21.501738 -4.172066 19.695112 -0.000000 13 Zn 25.365175 25.365175 25.365175 0.973331 86.009245 0.17274628E+04 0.54087144E+05 16.294670 13.871067 0.041055 1.892973 0.998312 44.962507 123.267295 0.468359 0.417679 -1.127339 0.023254 0.023254 0.023254 0.040277 0.052335 0.052335 0.052335 -0.000000 0.000000 -0.052335 -0.052335 0.104670 20.516475 20.516475 0.463643 0.463643 20.516475 0.463643 20.516475 -0.000000 14 Zn 23.215325 7.021825 9.171675 0.973331 86.009244 0.17274628E+04 0.54087142E+05 16.294670 13.871068 0.041055 1.892973 0.998312 44.962506 123.267294 0.468359 0.417679 -1.127339 -0.023254 -0.023254 0.023254 0.040277 0.052335 -0.052335 -0.052335 0.000000 -0.000000 -0.052335 -0.052335 0.104670 20.516476 20.516476 0.463643 -0.463643 20.516475 -0.463643 20.516476 -0.000000 15 Zn 7.021825 9.171675 23.215325 0.973331 86.009244 0.17274628E+04 0.54087142E+05 16.294670 13.871068 0.041055 1.892973 0.998312 44.962506 123.267294 0.468359 0.417679 -1.127339 -0.023254 0.023254 -0.023254 0.040277 -0.052335 0.052335 -0.052335 0.000000 -0.000000 -0.052335 -0.052335 0.104670 20.516476 20.516475 -0.463643 0.463643 20.516476 -0.463643 20.516476 -0.000000 16 Zn 9.171675 23.215325 7.021825 0.973331 86.009246 0.17274628E+04 0.54087144E+05 16.294670 13.871067 0.041055 1.892973 0.998312 44.962507 123.267295 0.468359 0.417679 -1.127339 0.023254 -0.023254 -0.023254 0.040277 -0.052335 -0.052335 0.052335 -0.000000 0.000000 -0.052335 -0.052335 0.104670 20.516476 20.516476 -0.463643 -0.463643 20.516476 0.463643 20.516475 -0.000000 17 Zn 9.726140 8.725058 7.176311 0.965671 88.042872 0.16960435E+04 0.52868075E+05 16.485614 13.714076 0.060156 1.895229 0.998586 45.119779 123.483597 0.472522 0.415841 -1.128416 0.036432 0.015839 -0.036081 0.053666 0.042815 -0.069556 -0.032150 0.082484 -0.041618 -0.060711 -0.052019 0.112731 21.379281 19.695112 0.364104 4.172066 22.940994 3.145165 21.501738 -0.000000 18 Zn 6.467360 23.661942 23.369811 0.965671 88.042872 0.16960435E+04 0.52868075E+05 16.485614 13.714076 0.060156 1.895229 0.998586 45.119779 123.483597 0.472522 0.415841 -1.128416 -0.036432 -0.015839 -0.036081 0.053666 0.042815 0.069556 0.032150 0.082484 -0.041618 -0.060711 -0.052019 0.112731 21.379281 19.695112 0.364104 -4.172066 22.940994 -3.145164 21.501737 -0.000000 19 Zn 22.660860 24.918558 9.017189 0.965671 88.042865 0.16960434E+04 0.52868070E+05 16.485613 13.714076 0.060156 1.895229 0.998586 45.119779 123.483597 0.472522 0.415841 -1.128416 -0.036432 0.015839 0.036081 0.053666 -0.042815 -0.069556 0.032150 0.082484 -0.041618 -0.060711 -0.052019 0.112731 21.379280 19.695115 -0.364102 4.172065 22.940993 -3.145164 21.501732 -0.000000 20 Zn 25.919640 7.468442 25.210689 0.965671 88.042872 0.16960435E+04 0.52868075E+05 16.485614 13.714076 0.060156 1.895229 0.998586 45.119779 123.483597 0.472522 0.415841 -1.128416 0.036432 -0.015839 0.036081 0.053666 -0.042815 0.069556 -0.032150 0.082484 -0.041618 -0.060711 -0.052019 0.112731 21.379281 19.695112 -0.364104 -4.172066 22.940994 3.145165 21.501738 -0.000000 21 Zn 7.176311 9.726140 8.725058 0.965671 88.042872 0.16960435E+04 0.52868075E+05 16.485614 13.714076 0.060156 1.895229 0.998586 45.119779 123.483597 0.472522 0.415841 -1.128416 -0.036081 0.036432 0.015839 0.053666 -0.069556 -0.032150 0.042815 -0.062051 -0.102916 -0.060711 -0.052019 0.112731 21.379281 21.501738 4.172066 3.145165 19.695112 0.364104 22.940994 -0.000000 22 Zn 23.369811 6.467360 23.661942 0.965671 88.042872 0.16960435E+04 0.52868075E+05 16.485614 13.714076 0.060156 1.895229 0.998586 45.119779 123.483597 0.472522 0.415841 -1.128416 -0.036081 -0.036432 -0.015839 0.053666 0.069556 0.032150 0.042815 -0.062051 -0.102916 -0.060711 -0.052019 0.112731 21.379281 21.501738 -4.172066 -3.145164 19.695112 0.364104 22.940994 -0.000000 23 Zn 9.017189 22.660860 24.918558 0.965671 88.042865 0.16960434E+04 0.52868070E+05 16.485613 13.714076 0.060156 1.895229 0.998586 45.119779 123.483597 0.472522 0.415841 -1.128416 0.036081 -0.036432 0.015839 0.053666 -0.069556 0.032150 -0.042815 -0.062051 -0.102916 -0.060711 -0.052019 0.112731 21.379280 21.501733 4.172065 -3.145164 19.695114 -0.364102 22.940993 -0.000000 24 Zn 25.210689 25.919640 7.468442 0.965671 88.042872 0.16960435E+04 0.52868075E+05 16.485614 13.714076 0.060156 1.895229 0.998586 45.119779 123.483597 0.472522 0.415841 -1.128416 0.036081 0.036432 -0.015839 0.053666 0.069556 -0.032150 -0.042815 -0.062051 -0.102916 -0.060711 -0.052019 0.112731 21.379281 21.501738 -4.172066 3.145165 19.695112 -0.364104 22.940994 -0.000000 25 Zn 8.725058 7.176311 9.726140 0.965671 88.042872 0.16960435E+04 0.52868076E+05 16.485614 13.714077 0.060156 1.895229 0.998586 45.119779 123.483598 0.472522 0.415841 -1.128416 0.015839 -0.036081 0.036432 0.053666 -0.032150 0.042815 -0.069556 -0.020433 0.144534 -0.060711 -0.052019 0.112731 21.379282 22.940994 3.145165 0.364104 21.501738 4.172066 19.695112 -0.000000 26 Zn 23.661942 23.369811 6.467360 0.965671 88.042872 0.16960435E+04 0.52868075E+05 16.485614 13.714076 0.060156 1.895229 0.998586 45.119779 123.483597 0.472522 0.415841 -1.128416 -0.015839 -0.036081 -0.036432 0.053666 0.032150 0.042815 0.069556 -0.020433 0.144534 -0.060711 -0.052019 0.112731 21.379281 22.940994 -3.145164 0.364104 21.501737 -4.172066 19.695112 -0.000000 27 Zn 24.918558 9.017189 22.660860 0.965671 88.042865 0.16960434E+04 0.52868070E+05 16.485613 13.714076 0.060156 1.895229 0.998586 45.119779 123.483597 0.472522 0.415841 -1.128416 0.015839 0.036081 -0.036432 0.053666 0.032150 -0.042815 -0.069556 -0.020433 0.144534 -0.060711 -0.052019 0.112731 21.379280 22.940993 -3.145164 -0.364102 21.501732 4.172065 19.695115 -0.000000 28 Zn 7.468442 25.210689 25.919640 0.965671 88.042872 0.16960435E+04 0.52868075E+05 16.485614 13.714076 0.060156 1.895229 0.998586 45.119779 123.483597 0.472522 0.415841 -1.128416 -0.015839 0.036081 0.036432 0.053666 -0.032150 -0.042815 0.069556 -0.020433 0.144534 -0.060711 -0.052019 0.112731 21.379281 22.940994 3.145165 -0.364104 21.501738 -4.172066 19.695112 -0.000000 29 Zn 7.021825 7.021825 7.021825 0.973331 86.009246 0.17274628E+04 0.54087144E+05 16.294670 13.871067 0.041055 1.892973 0.998312 44.962507 123.267295 0.468359 0.417679 -1.127339 -0.023254 -0.023254 -0.023254 0.040277 0.052335 0.052335 0.052335 -0.000000 -0.000000 -0.052335 -0.052335 0.104670 20.516476 20.516476 0.463643 0.463643 20.516476 0.463643 20.516476 -0.000000 30 Zn 9.171675 25.365175 23.215325 0.973331 86.009245 0.17274628E+04 0.54087144E+05 16.294670 13.871067 0.041055 1.892973 0.998312 44.962507 123.267295 0.468359 0.417679 -1.127339 0.023254 0.023254 -0.023254 0.040277 0.052335 -0.052335 -0.052335 0.000000 0.000000 -0.052335 -0.052335 0.104670 20.516475 20.516475 0.463643 -0.463643 20.516476 -0.463643 20.516475 -0.000000 31 Zn 25.365175 23.215325 9.171675 0.973331 86.009244 0.17274628E+04 0.54087143E+05 16.294670 13.871068 0.041055 1.892973 0.998312 44.962506 123.267295 0.468359 0.417679 -1.127339 0.023254 -0.023254 0.023254 0.040277 -0.052335 0.052335 -0.052335 -0.000000 -0.000000 -0.052335 -0.052335 0.104670 20.516476 20.516476 -0.463643 0.463643 20.516476 -0.463643 20.516476 -0.000000 32 Zn 23.215325 9.171675 25.365175 0.973331 86.009244 0.17274628E+04 0.54087143E+05 16.294670 13.871068 0.041055 1.892973 0.998312 44.962506 123.267295 0.468359 0.417679 -1.127339 -0.023254 0.023254 0.023254 0.040277 -0.052335 -0.052335 0.052335 0.000000 0.000000 -0.052335 -0.052335 0.104670 20.516476 20.516476 -0.463643 -0.463643 20.516476 0.463643 20.516476 -0.000000 33 H 22.677377 28.481128 0.667172 0.094674 1.214296 0.89716892E+01 0.89470890E+02 1.804266 1.691715 -0.775911 2.494371 0.999471 3.397357 9.188700 0.513437 1.196221 -0.730393 0.027775 0.013006 -0.008034 0.031704 0.015016 -0.004686 0.005309 -0.001399 0.015940 -0.019681 0.007239 0.012443 1.893189 1.817591 0.243037 -0.553796 1.694341 -0.136127 2.167635 0.000000 34 H 22.029637 29.083526 2.590960 0.109656 1.282732 0.95451791E+01 0.97368971E+02 1.910811 1.771542 -1.061918 2.356923 0.997988 3.628567 10.159994 0.486989 1.232963 -0.719731 0.020982 0.014862 0.007736 0.026851 0.008859 -0.009972 -0.000974 -0.000026 -0.022652 -0.014219 -0.001257 0.015476 2.025495 1.574480 0.248938 -0.037276 2.326220 0.607094 2.175784 0.000000 35 H 21.287975 25.631072 3.591718 0.137249 0.955561 0.68655283E+01 0.65048184E+02 1.622285 1.548525 -0.885399 2.473716 0.999159 3.321100 9.215012 0.493573 1.309766 -0.702922 0.006291 -0.027057 0.032781 0.042968 -0.010641 -0.008411 -0.004434 -0.018688 0.022514 -0.021068 0.009979 0.011089 1.689205 1.441053 -0.003317 -0.145502 1.623641 -0.383017 2.002921 0.000000 36 H 21.896851 24.902364 1.392641 0.116709 1.231614 0.96237300E+01 0.97843708E+02 1.826744 1.763020 -1.017557 2.396885 0.997677 3.452233 9.482036 0.497409 1.211163 -0.726849 0.013104 -0.041846 -0.004348 0.044064 -0.008433 -0.000548 -0.001072 -0.037962 0.021968 -0.024450 0.007252 0.017198 1.840622 1.586103 -0.196718 -0.118420 2.134335 0.200926 1.801429 0.000000 37 H 24.588210 18.512409 24.504004 0.115826 1.151268 0.85163557E+01 0.83361257E+02 1.698766 1.619108 -0.961786 2.425025 0.998416 3.244885 8.536641 0.542084 1.154327 -0.741087 0.032824 0.003607 -0.021726 0.039528 -0.005610 -0.014372 0.000046 0.009673 -0.019953 -0.016014 -0.002105 0.018119 1.732986 1.915270 0.229976 -0.322225 1.673745 -0.155847 1.609943 0.000000 38 H 24.270818 27.218035 29.102958 0.105830 1.116540 0.79502827E+01 0.78370542E+02 1.802120 1.662177 -1.280824 2.265822 0.993602 3.755272 10.731173 0.476796 1.303176 -0.701735 0.025973 0.019081 -0.015203 0.035635 0.009529 -0.005246 -0.000326 -0.009328 0.000077 -0.012174 0.000700 0.011474 1.930253 2.118285 0.422333 -0.507646 1.677375 -0.230926 1.995098 0.000000 39 H 23.542110 27.917594 31.153055 0.109927 1.165819 0.88834538E+01 0.88792624E+02 1.776568 1.702598 -0.996512 2.402994 0.997723 3.467826 9.536627 0.500769 1.223697 -0.722820 0.013428 0.028946 0.012024 0.034099 0.011291 -0.005267 0.003886 -0.014161 0.006897 -0.016697 0.004433 0.012265 1.812391 1.637154 0.200703 -0.067908 1.874846 0.325836 1.925175 0.000000 40 H 21.083937 24.801965 31.350616 0.114906 1.237977 0.90694093E+01 0.90232058E+02 1.790386 1.676915 -0.909475 2.446132 0.998697 3.298163 8.763545 0.529481 1.162717 -0.739337 -0.024140 -0.021753 0.015785 0.036126 0.015291 -0.005057 0.003690 -0.007127 0.001527 -0.018061 0.002611 0.015451 1.840748 1.872889 0.354212 -0.388538 1.647497 -0.146124 2.001858 -0.000000 41 H 21.702529 24.196328 29.226029 0.114300 1.176300 0.83666145E+01 0.81299953E+02 1.700888 1.585214 -0.970623 2.417622 0.998494 3.234829 8.400224 0.559639 1.126309 -0.747792 -0.019552 -0.032119 -0.015230 0.040569 0.015756 -0.003987 0.003565 -0.006658 -0.014769 -0.016178 -0.002390 0.018568 1.772509 1.521011 0.310816 0.117863 1.919820 0.453703 1.876694 -0.000000 42 H 21.313885 19.898573 26.317676 0.116559 1.158716 0.82752385E+01 0.80181009E+02 1.683811 1.577010 -0.932929 2.435807 0.998738 3.210872 8.322443 0.560913 1.126988 -0.747778 -0.025094 0.028298 0.012206 0.039743 -0.007400 -0.013400 0.002701 0.005930 -0.024443 -0.016083 -0.002263 0.018346 1.758708 1.595527 -0.339161 -0.116389 2.256153 0.102615 1.424443 -0.000000 43 H 20.779499 17.767508 26.913597 0.105490 1.195836 0.88333615E+01 0.87106257E+02 1.726734 1.635531 -0.978546 2.407072 0.998196 3.313115 8.698892 0.546966 1.135593 -0.745420 -0.029429 -0.002282 0.017685 0.034410 -0.005206 -0.014032 -0.000150 -0.001045 -0.029251 -0.018751 0.003726 0.015025 1.758555 1.872323 0.200801 -0.372312 1.802584 -0.147869 1.600757 -0.000001 44 H 24.044109 16.378106 25.180893 0.112698 1.182681 0.87932043E+01 0.87110859E+02 1.758058 1.667601 -0.837106 2.478710 0.999335 3.319180 8.900489 0.521330 1.185956 -0.733150 0.021745 -0.025944 -0.010437 0.035424 -0.004302 -0.013046 -0.001567 -0.000672 -0.032105 -0.018579 0.005012 0.013567 1.812769 1.643394 -0.297617 -0.105929 2.303942 0.011965 1.490970 0.000000 45 H 19.950392 15.759514 26.482850 0.107825 1.143730 0.82818288E+01 0.80286061E+02 1.669788 1.578725 -0.874965 2.457420 0.999012 3.235524 8.397107 0.559853 1.128543 -0.747285 -0.028442 0.022014 -0.007908 0.036825 -0.002053 0.000944 -0.006995 0.010915 -0.047077 -0.018084 0.004223 0.013862 1.724005 1.670522 -0.273360 0.074889 2.117313 -0.223759 1.384179 -0.000000 46 H 19.299413 13.670553 27.137067 0.125091 1.168581 0.85966755E+01 0.84884395E+02 1.760329 1.659715 -1.023561 2.396084 0.998447 3.315633 8.945161 0.516228 1.201621 -0.729024 -0.037549 -0.001182 0.001142 0.037585 -0.005760 0.001301 -0.007798 0.017805 -0.044014 -0.018352 0.000024 0.018329 1.835342 2.289163 0.395163 -0.109385 1.815004 -0.132658 1.401859 -0.000000 47 H 23.153466 12.549963 27.305480 0.128444 1.051077 0.74004231E+01 0.71370466E+02 1.722534 1.599918 -1.011496 2.410904 0.997438 3.418542 9.537884 0.489637 1.297090 -0.705355 0.028701 -0.024109 0.001853 0.037529 -0.001536 -0.001419 -0.004649 0.011644 -0.045683 -0.016518 0.002858 0.013660 1.842959 1.827514 -0.462676 0.147813 2.149668 -0.306485 1.551694 0.000000 48 H 23.781774 14.668072 26.677172 0.112661 1.114218 0.82346339E+01 0.79885584E+02 1.660225 1.590644 -0.833313 2.483113 0.999319 3.203562 8.375552 0.547960 1.152213 -0.741826 0.037166 0.005076 -0.003223 0.037649 -0.002919 -0.000076 -0.004827 0.009293 -0.050005 -0.017772 0.003894 0.013877 1.689044 1.980992 0.220786 -0.066530 1.693075 -0.174992 1.393065 0.000000 49 H 25.903123 3.905872 16.860672 0.094674 1.214296 0.89716942E+01 0.89470952E+02 1.804266 1.691715 -0.775911 2.494371 0.999471 3.397357 9.188700 0.513437 1.196221 -0.730393 -0.027775 -0.013006 -0.008034 0.031704 0.015016 0.004686 -0.005309 -0.001399 0.015940 -0.019681 0.007239 0.012443 1.893189 1.817591 0.243038 0.553796 1.694342 0.136127 2.167634 0.000000 50 H 26.550863 3.303474 18.784460 0.109656 1.282732 0.95451791E+01 0.97368969E+02 1.910811 1.771542 -1.061918 2.356923 0.997988 3.628567 10.159993 0.486989 1.232963 -0.719731 -0.020982 -0.014862 0.007736 0.026851 0.008859 0.009972 0.000974 -0.000026 -0.022652 -0.014219 -0.001258 0.015476 2.025495 1.574480 0.248938 0.037276 2.326220 -0.607094 2.175784 0.000000 51 H 27.292525 6.755928 19.785218 0.137249 0.955561 0.68655283E+01 0.65048184E+02 1.622285 1.548525 -0.885399 2.473716 0.999159 3.321100 9.215012 0.493573 1.309766 -0.702922 -0.006291 0.027057 0.032781 0.042968 -0.010641 0.008411 0.004434 -0.018688 0.022514 -0.021068 0.009979 0.011089 1.689205 1.441053 -0.003317 0.145502 1.623641 0.383017 2.002921 0.000000 52 H 26.683649 7.484636 17.586141 0.116709 1.231615 0.96237295E+01 0.97843700E+02 1.826744 1.763020 -1.017557 2.396885 0.997677 3.452233 9.482035 0.497410 1.211163 -0.726849 -0.013104 0.041846 -0.004348 0.044064 -0.008433 0.000548 0.001072 -0.037962 0.021968 -0.024450 0.007252 0.017198 1.840622 1.586103 -0.196718 0.118420 2.134335 -0.200926 1.801428 0.000000 53 H 23.992290 13.874591 8.310504 0.115826 1.151268 0.85163557E+01 0.83361257E+02 1.698766 1.619108 -0.961786 2.425025 0.998416 3.244885 8.536641 0.542084 1.154327 -0.741087 -0.032824 -0.003607 -0.021726 0.039528 -0.005610 0.014372 -0.000046 0.009673 -0.019953 -0.016014 -0.002105 0.018119 1.732986 1.915269 0.229976 0.322225 1.673745 0.155847 1.609943 0.000000 54 H 24.309682 5.168965 12.909458 0.105830 1.116540 0.79502820E+01 0.78370536E+02 1.802121 1.662177 -1.280824 2.265822 0.993602 3.755272 10.731174 0.476796 1.303176 -0.701735 -0.025973 -0.019081 -0.015203 0.035635 0.009529 0.005246 0.000326 -0.009328 0.000077 -0.012174 0.000700 0.011474 1.930253 2.118285 0.422333 0.507646 1.677375 0.230926 1.995098 0.000000 55 H 25.038390 4.469406 14.959555 0.109927 1.165819 0.88834539E+01 0.88792627E+02 1.776568 1.702599 -0.996512 2.402994 0.997723 3.467826 9.536628 0.500769 1.223697 -0.722820 -0.013428 -0.028946 0.012024 0.034099 0.011291 0.005267 -0.003886 -0.014161 0.006897 -0.016697 0.004433 0.012265 1.812392 1.637154 0.200703 0.067908 1.874847 -0.325836 1.925175 0.000000 56 H 27.496563 7.585035 15.157116 0.114906 1.237977 0.90694093E+01 0.90232058E+02 1.790386 1.676915 -0.909475 2.446132 0.998697 3.298163 8.763545 0.529481 1.162717 -0.739337 0.024140 0.021753 0.015785 0.036126 0.015291 0.005057 -0.003690 -0.007127 0.001527 -0.018061 0.002611 0.015451 1.840748 1.872889 0.354212 0.388538 1.647497 0.146124 2.001858 -0.000000 57 H 26.877971 8.190672 13.032529 0.114300 1.176300 0.83666153E+01 0.81299965E+02 1.700888 1.585215 -0.970623 2.417622 0.998494 3.234829 8.400225 0.559639 1.126309 -0.747792 0.019552 0.032119 -0.015230 0.040569 0.015756 0.003987 -0.003565 -0.006658 -0.014769 -0.016178 -0.002390 0.018568 1.772509 1.521012 0.310816 -0.117863 1.919821 -0.453703 1.876695 -0.000000 58 H 27.266615 12.488427 10.124176 0.116559 1.158716 0.82752385E+01 0.80181009E+02 1.683811 1.577010 -0.932929 2.435807 0.998738 3.210872 8.322443 0.560913 1.126988 -0.747778 0.025094 -0.028298 0.012206 0.039743 -0.007400 0.013400 -0.002701 0.005930 -0.024443 -0.016083 -0.002263 0.018346 1.758708 1.595527 -0.339161 0.116389 2.256153 -0.102615 1.424443 -0.000000 59 H 27.801001 14.619492 10.720097 0.105490 1.195836 0.88333608E+01 0.87106245E+02 1.726734 1.635530 -0.978546 2.407072 0.998196 3.313115 8.698891 0.546966 1.135592 -0.745420 0.029429 0.002282 0.017685 0.034410 -0.005206 0.014032 0.000150 -0.001045 -0.029251 -0.018751 0.003726 0.015025 1.758554 1.872323 0.200801 0.372312 1.802583 0.147869 1.600756 -0.000001 60 H 24.536391 16.008894 8.987393 0.112698 1.182681 0.87932048E+01 0.87110868E+02 1.758059 1.667602 -0.837106 2.478710 0.999335 3.319180 8.900490 0.521329 1.185956 -0.733150 -0.021745 0.025944 -0.010437 0.035424 -0.004302 0.013046 0.001567 -0.000672 -0.032105 -0.018579 0.005012 0.013567 1.812769 1.643395 -0.297617 0.105929 2.303943 -0.011965 1.490970 0.000000 61 H 28.630108 16.627486 10.289350 0.107825 1.143730 0.82818289E+01 0.80286061E+02 1.669788 1.578725 -0.874965 2.457420 0.999012 3.235524 8.397107 0.559853 1.128543 -0.747285 0.028442 -0.022014 -0.007908 0.036825 -0.002053 -0.000944 0.006995 0.010915 -0.047077 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10.936502 0.000000 1149 O 22.764822 10.828593 24.420446 -0.553890 35.011251 0.48954783E+03 0.11472199E+05 8.437446 6.767883 0.583931 2.253708 0.997066 26.806009 69.098894 0.744925 0.350866 -1.147916 0.005826 0.019217 -0.018665 0.027415 0.045987 0.010158 -0.025873 0.018619 0.120026 -0.073151 0.023874 0.049277 10.476765 6.787426 0.124734 -2.133728 13.406675 -5.440957 11.236194 0.000000 1150 O 24.281506 10.840901 22.785226 -0.562849 36.165959 0.45872523E+03 0.10562838E+05 8.605070 6.475552 0.547583 2.233261 0.998384 26.732327 68.018213 0.775972 0.342793 -1.156113 -0.014514 0.018359 0.009285 0.025178 -0.019786 -0.002794 0.057895 0.051492 -0.023072 -0.074767 0.021081 0.053685 11.562077 11.086104 -7.273359 -3.023621 16.324661 2.859135 7.275465 0.000000 1151 O 26.853681 9.074837 22.574711 -0.558119 34.462535 0.46402567E+03 0.10721292E+05 8.324587 6.536664 0.576754 2.247509 0.998560 26.587851 67.882962 0.767714 0.345304 -1.153396 0.021486 0.000103 0.010421 0.023880 -0.033836 0.043903 0.027856 -0.008397 -0.037440 -0.072340 0.028554 0.043785 10.687703 19.525410 -0.992383 2.259959 5.676593 -0.407119 6.861106 0.000000 1152 O 27.571053 8.131404 24.435991 -0.557881 32.535924 0.45217622E+03 0.10380185E+05 7.986304 6.440435 0.607987 2.256337 0.998595 26.586369 67.660540 0.775630 0.343996 -1.154488 0.011330 0.010532 -0.017487 0.023347 0.004147 -0.035638 -0.013529 -0.093696 0.084377 -0.073422 0.022038 0.051384 9.896853 11.699933 2.791410 -5.124246 7.054128 -3.101005 10.936499 0.000000 1153 O 9.622178 27.022093 24.160054 -0.553890 35.011251 0.48954783E+03 0.11472199E+05 8.437446 6.767883 0.583931 2.253708 0.997066 26.806009 69.098894 0.744925 0.350866 -1.147916 -0.005826 0.019217 0.018665 0.027415 -0.045987 0.010158 0.025873 0.018619 0.120026 -0.073151 0.023874 0.049277 10.476765 6.787426 -0.124734 -2.133727 13.406675 5.440957 11.236194 0.000000 1154 O 8.105494 27.034401 25.795274 -0.562849 36.165960 0.45872524E+03 0.10562839E+05 8.605070 6.475552 0.547583 2.233261 0.998384 26.732327 68.018214 0.775972 0.342793 -1.156113 0.014514 0.018359 -0.009285 0.025178 0.019786 -0.002794 -0.057895 0.051492 -0.023072 -0.074767 0.021081 0.053685 11.562077 11.086104 7.273360 -3.023621 16.324661 -2.859134 7.275465 0.000000 1155 O 5.533319 25.268337 26.005789 -0.558119 34.462535 0.46402567E+03 0.10721292E+05 8.324587 6.536664 0.576754 2.247509 0.998560 26.587851 67.882962 0.767714 0.345304 -1.153396 -0.021486 0.000103 -0.010421 0.023880 0.033836 0.043903 -0.027856 -0.008397 -0.037440 -0.072340 0.028554 0.043785 10.687703 19.525409 0.992383 2.259959 5.676593 0.407119 6.861106 0.000000 1156 O 4.815947 24.324904 24.144509 -0.557881 32.535923 0.45217620E+03 0.10380185E+05 7.986303 6.440434 0.607987 2.256337 0.998595 26.586369 67.660539 0.775630 0.343996 -1.154488 -0.011330 0.010532 0.017487 0.023347 -0.004147 -0.035638 0.013529 -0.093696 0.084377 -0.073422 0.022038 0.051384 9.896853 11.699933 -2.791409 -5.124246 7.054128 3.101005 10.936498 0.000000 1157 O 8.148245 8.148245 8.148245 -1.042526 57.836028 0.12852147E+04 0.38130957E+05 11.254919 10.460175 0.002354 1.918948 0.998449 37.501780 106.870373 0.646652 0.319252 -1.181699 -0.004611 -0.004611 -0.004611 0.007986 -0.003593 -0.003593 -0.003593 -0.000000 -0.000000 -0.007186 0.003593 0.003593 13.329323 13.329322 1.231521 1.231521 13.329322 1.231521 13.329323 0.000000 1158 O 8.045255 24.238755 24.341745 -1.042526 57.836028 0.12852147E+04 0.38130957E+05 11.254919 10.460175 0.002354 1.918948 0.998449 37.501780 106.870373 0.646652 0.319252 -1.181699 0.004611 0.004611 -0.004611 0.007986 -0.003593 0.003593 0.003593 -0.000000 -0.000000 -0.007186 0.003593 0.003593 13.329322 13.329322 1.231521 -1.231521 13.329323 -1.231521 13.329322 0.000000 1159 O 24.238755 24.341745 8.045255 -1.042526 57.836028 0.12852147E+04 0.38130956E+05 11.254919 10.460175 0.002354 1.918948 0.998449 37.501780 106.870373 0.646652 0.319252 -1.181699 0.004611 -0.004611 0.004611 0.007986 0.003593 -0.003593 0.003593 -0.000000 0.000000 -0.007186 0.003593 0.003593 13.329322 13.329323 -1.231521 1.231521 13.329322 -1.231521 13.329322 0.000000 1160 O 24.341745 8.045255 24.238755 -1.042526 57.836028 0.12852147E+04 0.38130957E+05 11.254919 10.460175 0.002354 1.918948 0.998449 37.501780 106.870373 0.646652 0.319252 -1.181699 -0.004611 0.004611 0.004611 0.007986 0.003593 0.003593 -0.003593 -0.000000 0.000000 -0.007186 0.003593 0.003593 13.329322 13.329322 -1.231521 -1.231521 13.329322 1.231521 13.329323 0.000000 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is -0.000008 The total net atomic charge of the unit cell is 0.000032 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= 4588624 The rms potential error without charges in kcal/mol is= 2.99625 The rms potential error with partial charges in kcal/mol is= 1.28514 The RRMSE value at monopole order= 0.42892 The rms potential error with partial charges and cloud penetration in kcal/mol is= 1.28881 The RRMSE value at monopole order with cloud penetration is= 0.43014 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.25098 The RRMSE value at dipole order= 0.08376 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.24519 The RRMSE value at dipole order with cloud penetration= 0.08183 ****************************************************** 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.