AMS 2021.106 r99350 2021-12-03 2023-06-08T00:03:40.000 GEOMETRY OPTIMIZATION DFT Becke88 Perdew86 Becke88 Perdew86 2351.346568 AuxInfo=1/0/N:11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;1;2;3;4;5;6;7;8;9;10/rA:42WWWWWWWWWWO0O0OOOOOOOOOOOOOOOOOOOOO1O1O1O1O1O1O1O1O1O1/rB:;;;;;;;;;;;s1s5;s2s5;s1s6;s2s6;s3s7;s4s7;s3s8;s4s8;s5s9;s6s9;s7s10;s8s10;s5s7;s6s8;s1s9;s2s9;s3s10;s4s10;s1s3;s2s4;s1;s2;s3;s4;s9;s10;s5;s6;s7;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; VWN Restricted Restricted DFT VWN Restricted Restricted Point Charge Nuclei Frozen Orbital(s) Task GeometryOptimization System Atoms W 2.345892 0.0 1.909503 W -2.345892 0.0 1.909503 W 2.345892 0.0 -1.909503 W -2.345892 0.0 -1.909503 W 0.0 2.345892 1.909503 W 0.0 -2.345892 1.909503 W 0.0 2.345892 -1.909503 W 0.0 -2.345892 -1.909503 W 0.0 0.0 4.27859 W 0.0 0.0 -4.27859 O 0.0 0.0 1.934162 O 0.0 0.0 -1.934162 O 1.8755 1.8755 1.891218 O -1.8755 1.8755 1.891218 O 1.8755 -1.8755 1.891218 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-0.333944 0.408777 0.487532 0.982496 1.374637 1.882321 2.452279 2.889353 3.070750 6.265470 6.790314 7.708050 7.949028 10.523775 11.094491 12.209089 13.616753 14.409746 15.769909 16.192808 18.025638 18.166753 19.205815 19.425046 20.748764 21.345624 22.078036 26.223068 27.140226 27.316313 28.331669 29.378704 30.099032 31.989961 33.547307 35.644544 36.136959 37.507249 37.815999 38.728786 38.914048 40.166987 41.226849 41.947520 42.316060 42.719087 43.442950 45.124298 45.936560 47.459952 48.020594 48.341231 49.316167 50.595332 51.606367 52.699074 54.159868 56.981921 59.544849 60.062886 62.628005 63.985300 65.812703 66.994785 68.196344 69.688382 71.220191 75.391174 78.613466 83.671813 88.478794 88.987740 114.261784 134.363568 135.355033 137.295760 139.336653 141.618482 144.864493 145.804444 150.368529 155.224621 159.606176 161.787846 165.810048 171.636846 177.624866 183.144443 199.926447 931.233920 945.534346 970.369681 82935.439713 -35.204053 0.920287 1.276887 2.360256 5.497463 6.992045 15.220512 19.512597 21.325961 30.641656 32.754966 37.546122 38.125208 42.222051 42.597739 45.815755 47.780660 50.293532 56.715766 61.446956 69.936575 72.361483 138.605919 145.404730 155.985640 177.962173 -70.622833 -70.404305 -35.400305 -35.257116 -35.122176 -14.351116 -13.797854 -13.175180 -12.858501 -12.261891 -2.503181 -0.820109 -0.135457 0.388268 0.731079 1.331528 1.732660 2.468345 3.151825 7.033253 8.557089 9.681108 10.040283 10.652935 12.350148 14.136755 15.211612 16.305641 16.908836 18.582819 19.073256 20.074971 21.167406 22.521635 24.439330 26.737517 27.206546 28.101854 29.285280 31.168737 33.159552 34.155814 38.194426 38.824844 41.344221 43.285435 45.305083 47.135324 47.227031 48.569570 49.710294 50.258752 51.002449 52.575793 54.600410 57.569964 59.600750 60.843698 62.057148 63.876164 67.473780 69.706279 74.786422 77.390643 80.217488 85.984519 89.022894 91.437510 95.314080 114.146797 114.906403 134.812376 137.659437 140.551752 142.037562 145.660946 154.265202 157.996461 161.420166 170.617054 177.197222 186.418922 193.201837 925.372844 935.173292 937.144744 959.673969 990.158222 82915.302742 82966.635835 -35.335656 -13.042514 -1.107332 -0.738721 1.239204 2.403521 6.531007 7.682756 8.398014 13.419380 15.648938 18.367245 18.645904 25.540516 28.916166 29.494640 31.840326 36.103792 37.414287 37.941924 39.505636 42.292142 44.102728 46.292778 47.080236 49.123566 51.560710 56.693173 61.113899 66.556998 69.316713 83.131324 130.234863 142.632981 145.601713 149.190486 164.541240 949.672148 -70.618660 -35.325283 -35.232532 -13.469033 -12.992895 -2.476108 -2.297108 -0.173933 0.517307 0.694091 2.260760 7.050457 10.261024 10.762065 11.918587 13.437297 15.136390 16.577127 17.548820 19.394974 20.342802 21.283428 24.154876 29.172815 31.037793 33.595459 36.745206 38.621185 39.928384 41.253823 43.155643 43.253434 44.419560 47.214534 48.002928 49.613703 50.924537 52.939049 56.200351 61.895534 64.918472 65.696868 66.406399 68.888125 75.044150 78.168881 81.182562 86.791062 93.707210 115.833679 141.281550 144.024502 152.749335 164.329301 168.929338 175.390575 181.766348 203.707927 945.093034 957.652541 82959.666783 -70.620950 -35.374587 -35.280540 -35.254745 -35.060806 -13.906817 -13.458532 -12.986059 -12.812080 -1.489906 -0.962963 -0.779348 -0.175229 0.191846 0.385435 0.728436 1.612629 2.306855 2.376074 2.751787 3.045983 3.068348 7.247317 7.450879 7.681255 8.118809 10.075874 10.643051 11.178285 13.091041 13.283976 14.346897 14.816740 16.051489 16.956583 17.322474 18.462080 18.890341 20.427632 21.230898 23.911069 25.139641 26.032420 27.100959 27.956481 29.288287 30.270662 31.565253 32.632338 33.278050 34.365837 35.723656 36.153453 36.846084 38.331609 38.760275 39.626587 41.055843 41.726969 42.035116 42.650577 43.492156 44.903805 45.711820 46.095375 46.561295 47.087747 48.380861 48.734943 49.996095 51.792442 52.577807 56.939193 57.099118 60.179863 60.874131 61.356522 61.578973 63.593572 66.893943 67.710453 69.445719 72.939979 75.724662 79.773650 84.676585 87.916307 93.541303 112.301464 130.442652 133.428755 134.107237 136.272573 139.024501 142.038020 144.760782 146.061732 147.019556 151.193654 153.545795 158.378311 162.528973 167.041835 171.215218 176.574299 187.444579 932.269899 944.578303 948.556046 973.578287 82929.769309 -70.620950 -35.374587 -35.280540 -35.254745 -35.060806 -13.906817 -13.458532 -12.986059 -12.812080 -1.489906 -0.962963 -0.779348 -0.175229 0.191846 0.385435 0.728436 1.612629 2.306855 2.376074 2.751787 3.045983 3.068348 7.247317 7.450879 7.681255 8.118809 10.075874 10.643051 11.178285 13.091041 13.283976 14.346897 14.816740 16.051489 16.956583 17.322474 18.462080 18.890341 20.427632 21.230898 23.911069 25.139641 26.032420 27.100959 27.956481 29.288287 30.270662 31.565253 32.632338 33.278050 34.365837 35.723656 36.153453 36.846084 38.331609 38.760275 39.626587 41.055843 41.726969 42.035116 42.650577 43.492156 44.903805 45.711820 46.095375 46.561295 47.087747 48.380861 48.734943 49.996095 51.792442 52.577807 56.939193 57.099118 60.179863 60.874131 61.356522 61.578973 63.593572 66.893943 67.710453 69.445719 72.939979 75.724662 79.773650 84.676585 87.916307 93.541303 112.301464 130.442652 133.428755 134.107237 136.272573 139.024501 142.038020 144.760782 146.061732 147.019556 151.193654 153.545795 158.378311 162.528973 167.041835 171.215218 176.574299 187.444579 932.269899 944.578303 948.556046 973.578287 82929.769309 A1.g A1.g A1.g A1.g A1.g A1.g A1.g A1.g A1.g A1.g A1.g A1.g A1.g A1.g A1.g A1.g A1.g A1.g A1.g A1.g A1.g A1.g A1.g A1.g A1.g A1.g A1.g A1.g A1.g A1.g A1.g A1.g A1.g A1.g A1.g A1.g A1.g A1.g A1.g A1.g A1.g A1.g A1.g A1.g A1.g A1.g A1.g A1.g A1.g A1.g A1.g A1.g A1.g A1.g A1.g A1.g A1.g A1.g A1.g A1.g A1.g A1.g A1.g A1.g A1.g A1.g A1.g A1.g A1.g A1.g A1.g A1.g A1.g A1.g A1.g A1.g A1.g A1.g A1.g A1.g A1.g A1.g A1.g A1.g A1.g A1.g A1.g A1.g A1.g A1.g A1.g A1.g A1.g A1.g A2.g A2.g A2.g A2.g A2.g A2.g A2.g A2.g A2.g A2.g A2.g A2.g A2.g A2.g A2.g A2.g A2.g A2.g A2.g A2.g A2.g A2.g A2.g A2.g A2.g A2.g A2.g A2.g A2.g B1.g B1.g B1.g B1.g B1.g B1.g B1.g B1.g B1.g B1.g B1.g B1.g B1.g B1.g B1.g B1.g B1.g B1.g B1.g B1.g B1.g B1.g B1.g B1.g B1.g B1.g B1.g B1.g B1.g B1.g B1.g B1.g B1.g B1.g B1.g B1.g B1.g B1.g B1.g B1.g B1.g B1.g B1.g B1.g B1.g B1.g B1.g B1.g B1.g B1.g B1.g B1.g B1.g B1.g B1.g B1.g B1.g B1.g B1.g B1.g B1.g B1.g B1.g B1.g B1.g B2.g B2.g B2.g B2.g B2.g B2.g B2.g B2.g B2.g B2.g B2.g B2.g B2.g B2.g B2.g B2.g B2.g B2.g B2.g B2.g B2.g B2.g B2.g B2.g B2.g B2.g B2.g B2.g B2.g B2.g B2.g B2.g B2.g B2.g B2.g B2.g B2.g B2.g B2.g B2.g B2.g E1.g:1 E1.g:1 E1.g:1 E1.g:1 E1.g:1 E1.g:1 E1.g:1 E1.g:1 E1.g:1 E1.g:1 E1.g:1 E1.g:1 E1.g:1 E1.g:1 E1.g:1 E1.g:1 E1.g:1 E1.g:1 E1.g:1 E1.g:1 E1.g:1 E1.g:1 E1.g:1 E1.g:1 E1.g:1 E1.g:1 E1.g:1 E1.g:1 E1.g:1 E1.g:1 E1.g:1 E1.g:1 E1.g:1 E1.g:1 E1.g:1 E1.g:1 E1.g:1 E1.g:1 E1.g:1 E1.g:1 E1.g:1 E1.g:1 E1.g:1 E1.g:1 E1.g:1 E1.g:1 E1.g:1 E1.g:1 E1.g:1 E1.g:1 E1.g:1 E1.g:1 E1.g:1 E1.g:1 E1.g:1 E1.g:1 E1.g:1 E1.g:1 E1.g:1 E1.g:1 E1.g:1 E1.g:1 E1.g:1 E1.g:1 E1.g:1 E1.g:1 E1.g:1 E1.g:1 E1.g:1 E1.g:1 E1.g:1 E1.g:1 E1.g:1 E1.g:1 E1.g:1 E1.g:1 E1.g:1 E1.g:1 E1.g:1 E1.g:1 E1.g:1 E1.g:1 E1.g:1 E1.g:1 E1.g:1 E1.g:1 E1.g:1 E1.g:1 E1.g:1 E1.g:1 E1.g:1 E1.g:1 E1.g:1 E1.g:1 E1.g:1 E1.g:1 E1.g:1 E1.g:1 E1.g:1 E1.g:1 E1.g:1 E1.g:1 E1.g:1 E1.g:1 E1.g:2 E1.g:2 E1.g:2 E1.g:2 E1.g:2 E1.g:2 E1.g:2 E1.g:2 E1.g:2 E1.g:2 E1.g:2 E1.g:2 E1.g:2 E1.g:2 E1.g:2 E1.g:2 E1.g:2 E1.g:2 E1.g:2 E1.g:2 E1.g:2 E1.g:2 E1.g:2 E1.g:2 E1.g:2 E1.g:2 E1.g:2 E1.g:2 E1.g:2 E1.g:2 E1.g:2 E1.g:2 E1.g:2 E1.g:2 E1.g:2 E1.g:2 E1.g:2 E1.g:2 E1.g:2 E1.g:2 E1.g:2 E1.g:2 E1.g:2 E1.g:2 E1.g:2 E1.g:2 E1.g:2 E1.g:2 E1.g:2 E1.g:2 E1.g:2 E1.g:2 E1.g:2 E1.g:2 E1.g:2 E1.g:2 E1.g:2 E1.g:2 E1.g:2 E1.g:2 E1.g:2 E1.g:2 E1.g:2 E1.g:2 E1.g:2 E1.g:2 E1.g:2 E1.g:2 E1.g:2 E1.g:2 E1.g:2 E1.g:2 E1.g:2 E1.g:2 E1.g:2 E1.g:2 E1.g:2 E1.g:2 E1.g:2 E1.g:2 E1.g:2 E1.g:2 E1.g:2 E1.g:2 E1.g:2 E1.g:2 E1.g:2 E1.g:2 E1.g:2 E1.g:2 E1.g:2 E1.g:2 E1.g:2 E1.g:2 E1.g:2 E1.g:2 E1.g:2 E1.g:2 E1.g:2 E1.g:2 E1.g:2 E1.g:2 E1.g:2 E1.g:2 A1.u A1.u A1.u A1.u A1.u A1.u A1.u A1.u A1.u A1.u A1.u A1.u A1.u A1.u A1.u A1.u A1.u A1.u A1.u A1.u A1.u A1.u A1.u A1.u A1.u A1.u A2.u A2.u A2.u A2.u A2.u A2.u A2.u A2.u A2.u A2.u A2.u A2.u A2.u A2.u A2.u A2.u A2.u A2.u A2.u A2.u A2.u A2.u A2.u A2.u A2.u A2.u A2.u A2.u A2.u A2.u A2.u A2.u A2.u A2.u A2.u A2.u A2.u A2.u A2.u A2.u A2.u A2.u A2.u A2.u A2.u A2.u A2.u A2.u A2.u A2.u A2.u A2.u A2.u A2.u A2.u A2.u A2.u A2.u A2.u A2.u A2.u A2.u A2.u A2.u A2.u A2.u A2.u A2.u A2.u A2.u A2.u A2.u A2.u A2.u A2.u A2.u A2.u A2.u A2.u A2.u A2.u A2.u A2.u A2.u A2.u A2.u A2.u A2.u A2.u A2.u B1.u B1.u B1.u B1.u B1.u B1.u B1.u B1.u B1.u B1.u B1.u B1.u B1.u B1.u B1.u B1.u B1.u B1.u B1.u B1.u B1.u B1.u B1.u B1.u B1.u B1.u B1.u B1.u B1.u B1.u B1.u B1.u B1.u B1.u B1.u B1.u B1.u B1.u B2.u B2.u B2.u B2.u B2.u B2.u B2.u B2.u B2.u B2.u B2.u B2.u B2.u B2.u B2.u B2.u B2.u B2.u B2.u B2.u B2.u B2.u B2.u B2.u B2.u B2.u B2.u B2.u B2.u B2.u B2.u B2.u B2.u B2.u B2.u B2.u B2.u B2.u B2.u B2.u B2.u B2.u B2.u B2.u B2.u B2.u B2.u B2.u B2.u B2.u B2.u B2.u B2.u B2.u B2.u B2.u B2.u B2.u B2.u B2.u B2.u E1.u:1 E1.u:1 E1.u:1 E1.u:1 E1.u:1 E1.u:1 E1.u:1 E1.u:1 E1.u:1 E1.u:1 E1.u:1 E1.u:1 E1.u:1 E1.u:1 E1.u:1 E1.u:1 E1.u:1 E1.u:1 E1.u:1 E1.u:1 E1.u:1 E1.u:1 E1.u:1 E1.u:1 E1.u:1 E1.u:1 E1.u:1 E1.u:1 E1.u:1 E1.u:1 E1.u:1 E1.u:1 E1.u:1 E1.u:1 E1.u:1 E1.u:1 E1.u:1 E1.u:1 E1.u:1 E1.u:1 E1.u:1 E1.u:1 E1.u:1 E1.u:1 E1.u:1 E1.u:1 E1.u:1 E1.u:1 E1.u:1 E1.u:1 E1.u:1 E1.u:1 E1.u:1 E1.u:1 E1.u:1 E1.u:1 E1.u:1 E1.u:1 E1.u:1 E1.u:1 E1.u:1 E1.u:1 E1.u:1 E1.u:1 E1.u:1 E1.u:1 E1.u:1 E1.u:1 E1.u:1 E1.u:1 E1.u:1 E1.u:1 E1.u:1 E1.u:1 E1.u:1 E1.u:1 E1.u:1 E1.u:1 E1.u:1 E1.u:1 E1.u:1 E1.u:1 E1.u:1 E1.u:1 E1.u:1 E1.u:1 E1.u:1 E1.u:1 E1.u:1 E1.u:1 E1.u:1 E1.u:1 E1.u:1 E1.u:1 E1.u:1 E1.u:1 E1.u:1 E1.u:1 E1.u:1 E1.u:1 E1.u:1 E1.u:1 E1.u:1 E1.u:1 E1.u:1 E1.u:1 E1.u:1 E1.u:1 E1.u:1 E1.u:1 E1.u:1 E1.u:2 E1.u:2 E1.u:2 E1.u:2 E1.u:2 E1.u:2 E1.u:2 E1.u:2 E1.u:2 E1.u:2 E1.u:2 E1.u:2 E1.u:2 E1.u:2 E1.u:2 E1.u:2 E1.u:2 E1.u:2 E1.u:2 E1.u:2 E1.u:2 E1.u:2 E1.u:2 E1.u:2 E1.u:2 E1.u:2 E1.u:2 E1.u:2 E1.u:2 E1.u:2 E1.u:2 E1.u:2 E1.u:2 E1.u:2 E1.u:2 E1.u:2 E1.u:2 E1.u:2 E1.u:2 E1.u:2 E1.u:2 E1.u:2 E1.u:2 E1.u:2 E1.u:2 E1.u:2 E1.u:2 E1.u:2 E1.u:2 E1.u:2 E1.u:2 E1.u:2 E1.u:2 E1.u:2 E1.u:2 E1.u:2 E1.u:2 E1.u:2 E1.u:2 E1.u:2 E1.u:2 E1.u:2 E1.u:2 E1.u:2 E1.u:2 E1.u:2 E1.u:2 E1.u:2 E1.u:2 E1.u:2 E1.u:2 E1.u:2 E1.u:2 E1.u:2 E1.u:2 E1.u:2 E1.u:2 E1.u:2 E1.u:2 E1.u:2 E1.u:2 E1.u:2 E1.u:2 E1.u:2 E1.u:2 E1.u:2 E1.u:2 E1.u:2 E1.u:2 E1.u:2 E1.u:2 E1.u:2 E1.u:2 E1.u:2 E1.u:2 E1.u:2 E1.u:2 E1.u:2 E1.u:2 E1.u:2 E1.u:2 E1.u:2 E1.u:2 E1.u:2 E1.u:2 E1.u:2 E1.u:2 E1.u:2 E1.u:2 E1.u:2 E1.u:2 -12.81335420 -348.669294 -4 GEOMETRY CONVERGED A2.u A1.g E1.u E1.g B1.g B2.u A2.u A1.g A1.g A2.u E1.u E1.g B2.g B1.u B1.g B2.u A1.g E1.u B1.g E1.g A2.u E1.u E1.g B2.u A2.g A1.u A1.g A2.u E1.u E1.g A1.g A2.u E1.u A1.g B1.g A2.u E1.g B2.u E1.u A1.g A2.u A1.g E1.g B2.g B1.u B1.g B2.u E1.u E1.g B1.g A2.u A1.g E1.u A1.g A2.u A2.u B2.u B1.g B2.u E1.g A1.g B2.g E1.u E1.g B1.g B1.u A1.g E1.u B2.g A2.u E1.g E1.u B1.u E1.g E1.u B2.u A2.u B1.g E1.u A1.g E1.u A2.u B2.g E1.g E1.g A1.g B1.g B2.u B2.u A2.g E1.u A2.u A1.u A2.g E1.g A1.g B1.u A1.u A2.u E1.g A2.g A1.g E1.u A2.u E1.g B1.g A1.g B2.u E1.u B2.g A1.u E1.u B1.u A1.g E1.g A2.u B1.g E1.u E1.g E1.u E1.u E1.g A2.g B2.g A2.u A1.g A1.u E1.g B1.u B2.g E1.g A2.g A1.u A2.g A2.u B2.u E1.u E1.u B1.g A1.g E1.u B1.u E1.g E1.g E1.u B2.g B1.u B2.g A2.u A1.g A1.g A1.g A2.u B1.g A2.u E1.u B2.u A1.g B1.g E1.g E1.u A2.u B2.u E1.g E1.u A1.g B1.g B2.u E1.g B1.g A2.u B2.g E1.u A1.g E1.u B1.u B2.u E1.g B1.g A2.g A1.g A2.u B2.g E1.u E1.g E1.u B2.u A2.u A1.u A1.g A1.g B1.u E1.g B1.g E1.u E1.g A2.u A1.g B2.u B2.g A1.g B1.g A2.g A2.u E1.u E1.u B2.g B2.u B1.g E1.g E1.g B1.u E1.u A2.u B1.u A1.g E1.u A2.u E1.g A1.g B2.u B1.g E1.g A1.u B1.g A2.u B2.u E1.u E1.g A2.u E1.u B2.u B1.g A1.u E1.g A1.g A2.g A1.g E1.g A2.u A1.g E1.u B2.u A2.u B2.g E1.u B2.g B1.u A1.g E1.u E1.g A2.u B2.g E1.u E1.g A2.u E1.g B1.g A1.g E1.u A2.u A1.g E1.g B1.u B2.g B2.u A2.u E1.u A2.g E1.g B1.u A1.g B1.g E1.g E1.u A1.g A1.u B1.g B2.u A2.u E1.u B1.u A1.g A2.g E1.g E1.u A1.u A2.u E1.u E1.g B2.g B2.u B1.g A2.u A1.g A2.g E1.u B2.g E1.g E1.u B1.g B1.u E1.g E1.u A2.g B2.u E1.u B2.g B1.u E1.g A1.u E1.g A1.g B1.u B1.g B2.g A1.u A2.u E1.u A1.g B2.u E1.g E1.u A2.u E1.g B1.g A2.g B1.u E1.u B2.u A1.g E1.g B1.g B1.g E1.u A2.g E1.g B2.g B2.u A2.u E1.u B1.g E1.g E1.u A1.u B1.u E1.g A1.g A1.u E1.u E1.g B2.g B2.u B2.u A2.u E1.g E1.u B2.g A2.g A1.g B1.u A2.g B2.u B2.g E1.u B1.g E1.g A2.u A1.g E1.u A1.u E1.g B2.g E1.u B1.g B1.u A1.g A2.g E1.u B1.u E1.u A2.u B2.u A2.u A1.g E1.g B1.g A1.u A1.g B2.u E1.g E1.g B2.g E1.u B1.g A2.u A1.g B1.g E1.u B1.u E1.g B2.u A2.u A2.g E1.u A2.u A1.u A1.g E1.g B2.u B2.g A2.u A1.g B1.u B1.g E1.g E1.u A1.g A2.u E1.u E1.g B1.g B2.u E1.g A1.g A2.u B2.g A2.g B2.u B1.g B1.u A1.u E1.u E1.g E1.u A2.u A1.g B2.g E1.g A2.u A1.g E1.g B1.g E1.u A2.u E1.u B1.u E1.u A1.u E1.u A1.g B2.u A2.u A1.g A2.g E1.g B1.g E1.u A2.u E1.g B2.g B1.g A1.g B2.u A2.g B2.u A1.g E1.g B2.u B1.u E1.u E1.g A2.u E1.u E1.g B1.g B2.u B1.u E1.u E1.g A2.u A1.u B2.g A2.g E1.g A1.g A1.u E1.u B1.g A2.u A1.g B2.u E1.g B1.g A1.g E1.u A2.u B2.u E1.g B1.g E1.u A2.u A1.g B2.u B2.g B1.u E1.g B1.g E1.u A2.u A1.g B2.u B1.g E1.u E1.g E1.g A2.u A1.g A2.u E1.u B2.u A1.g A2.u B1.g A1.g E1.u A1.g A1.g A2.u E1.g A2.u B2.u B1.g B2.g B1.u E1.u A1.g A1.g E1.u E1.u E1.g A2.u E1.g A2.g B2.g E1.u E1.g A2.u A1.g B1.g A1.u E1.u B2.g E1.g A1.g A2.u B2.u E1.g A1.g B1.g A2.u E1.u B1.u B2.g A2.g B2.u E1.u E1.g A1.u B1.u A2.u E1.g E1.u E1.u B2.g A1.g A2.g B1.u B1.g E1.g E1.u A1.g B2.u E1.u A2.u A2.g E1.g A1.g A1.u B1.g A2.u E1.u B1.g E1.g A2.u A1.g E1.g E1.u B2.u B1.u E1.g B2.g E1.u B2.u A1.g A2.u B1.g E1.u E1.g A1.g B2.u B1.g E1.u A2.g A2.u E1.g A1.u B1.g A1.g B2.u E1.g A2.u E1.u A2.u E1.g B2.u A1.g A2.u A1.g E1.g A1.g E1.u A2.u A2.u B1.g E1.u B2.u E1.g B1.g B2.g E1.u B1.u A1.g B2.u A2.u B1.g A1.g E1.g E1.u A2.u A1.g A1.g A2.u E1.u E1.g A1.g B1.g B2.u A2.u 1 1 1 1 1 1 2 2 3 3 2 2 1 1 2 2 4 3 3 3 4 4 4 3 1 1 5 5 5 5 6 6 6 7 4 7 6 4 7 8 8 9 7 2 2 5 5 8 8 6 9 10 9 11 10 11 6 7 7 9 12 3 10 10 8 3 13 11 4 12 11 12 4 12 13 8 13 9 14 14 15 14 5 13 14 15 10 9 10 2 16 15 2 3 15 16 5 3 16 16 4 17 17 17 17 11 18 11 18 6 4 19 6 19 18 18 12 20 19 21 22 20 5 7 19 20 5 21 7 8 22 6 6 7 20 12 23 24 13 21 25 8 23 24 26 9 9 10 21 22 23 24 22 14 23 27 13 25 15 25 28 24 14 26 29 26 16 15 27 17 25 11 30 27 31 10 16 28 18 8 28 26 12 32 29 33 17 27 7 29 30 11 30 19 34 31 28 31 18 13 32 20 9 29 35 36 14 19 21 32 33 12 37 30 13 33 38 31 34 34 20 22 35 8 23 32 21 39 36 33 40 22 24 9 37 35 10 36 38 34 37 41 23 35 15 42 16 14 38 43 39 36 17 44 40 37 41 25 39 45 38 40 42 15 18 24 39 46 11 43 16 41 26 44 47 42 10 27 25 40 48 17 43 12 45 49 11 41 50 46 19 26 28 42 44 13 51 20 47 52 29 18 48 53 14 27 54 21 19 49 12 50 45 20 30 22 13 43 55 46 28 51 56 44 52 31 15 21 57 29 47 53 32 33 58 16 54 23 30 45 59 34 55 60 14 22 56 48 15 61 57 24 31 32 46 58 62 25 17 49 23 18 33 26 63 35 59 47 50 64 16 60 27 65 36 24 51 19 66 25 67 48 34 49 52 61 37 17 53 35 62 63 28 68 38 50 54 39 69 26 64 36 51 20 70 52 18 55 65 37 29 53 56 27 40 66 71 57 54 72 67 41 38 68 58 55 30 21 39 42 28 19 73 69 74 56 59 31 70 57 60 71 43 75 58 76 29 77 20 78 61 40 59 62 22 72 44 79 60 73 32 45 63 41 23 42 64 74 43 30 80 75 61 81 76 46 44 31 82 77 62 21 33 24 78 65 22 83 47 63 66 45 79 48 67 84 64 46 80 49 85 65 68 47 34 32 81 50 86 66 69 48 51 87 82 83 67 70 68 88 49 71 69 52 72 89 73 74 70 84 71 50 53 35 33 90 75 76 91 92 85 72 86 25 36 93 87 73 77 54 23 94 37 88 78 74 51 89 79 55 75 95 34 38 26 52 96 90 24 35 76 91 97 98 39 80 27 36 56 92 99 81 53 100 77 28 93 82 25 57 78 101 58 94 79 83 95 102 54 37 96 40 103 55 84 80 59 104 97 85 56 60 105 29 81 98 26 61 86 57 99 82 106 83 100 58 87 84 88 101 89 107 85 86 62 108 59 102 63 41 109 38 90 60 87 64 91 103 110 88 92 93 89 111 104 94 65 61 90 2.00 2.00 4.00 4.00 2.00 2.00 2.00 2.00 2.00 2.00 4.00 4.00 2.00 2.00 2.00 2.00 2.00 4.00 2.00 4.00 2.00 4.00 4.00 2.00 2.00 2.00 2.00 2.00 4.00 4.00 2.00 2.00 4.00 2.00 2.00 2.00 4.00 2.00 4.00 2.00 2.00 2.00 4.00 2.00 2.00 2.00 2.00 4.00 4.00 2.00 2.00 2.00 4.00 2.00 2.00 2.00 2.00 2.00 2.00 4.00 2.00 2.00 4.00 4.00 2.00 2.00 2.00 4.00 2.00 2.00 4.00 4.00 2.00 4.00 4.00 2.00 2.00 2.00 4.00 2.00 4.00 2.00 2.00 4.00 4.00 2.00 2.00 2.00 2.00 2.00 4.00 2.00 2.00 2.00 4.00 2.00 2.00 2.00 2.00 4.00 2.00 2.00 4.00 2.00 4.00 2.00 2.00 2.00 4.00 2.00 2.00 4.00 2.00 2.00 4.00 2.00 2.00 4.00 4.00 4.00 4.00 4.00 2.00 2.00 2.00 2.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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1.33 1.33 25 33 33 O O O 2.752 2.00 20 E1.u:1 46.73 35.53 5.92 4.51 2.09 1.96 1.23 1 1 1 1 1 1 1 P:z P:x P:x P:x P:x P:x P:x -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 1.33 1.33 1.33 1.33 1.33 1.33 1.33 33 31 27 21 37 11 39 O O O O O O O 2.752 2.00 20 E1.u:2 46.73 35.53 5.92 4.51 2.09 1.96 1.23 1 1 1 1 1 1 1 P:z P:y P:y P:y P:y P:y P:y -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 1.33 1.33 1.33 1.33 1.33 1.33 1.33 39 25 21 27 37 11 33 O O O O O O O 2.889 2.00 19 E1.g:1 32.97 20.97 18.94 11.35 5.82 2.63 2.53 2.13 2.07 1.02 1 1 1 1 1 1 1 1 1 1 P:y P:z P:y P:z P:y P:z P:y P:x P:y P:y -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 27 13 11 21 39 25 37 13 13 33 O O O O O O O O O O 2.889 2.00 19 E1.g:2 32.97 20.97 18.94 11.35 5.82 2.63 2.53 2.13 2.07 1.02 1 1 1 1 1 1 1 1 1 1 P:x P:z P:x P:z P:x P:z P:x P:y P:x P:x -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 21 13 11 27 33 31 37 13 13 39 O O O O O O O O O O 3.046 2.00 21 E1.u:1 36.54 12.57 8.58 8.24 7.68 5.53 5.27 4.92 4.85 4.76 1.91 -1.43 1 1 1 1 1 1 1 1 1 1 1 2 P:x P:x P:x P:x P:z P:x P:x P:z P:y P:x P:x P:x -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 9.644 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 0.00 11 13 27 33 27 37 25 13 13 39 31 11 O O O O O O O O O O O O 3.046 2.00 21 E1.u:2 36.54 12.57 8.58 8.24 7.68 5.53 5.27 4.92 4.85 4.76 1.91 -1.43 1 1 1 1 1 1 1 1 1 1 1 2 P:y P:y P:y P:y P:z P:y P:y P:z P:x P:y P:y P:y -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 9.644 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 0.00 11 13 21 39 21 37 31 13 13 33 25 11 O O O O O O O O O O O O 3.068 2.00 22 E1.u:1 50.86 22.22 17.43 3.98 2.67 1.70 1.02 1 1 1 1 1 1 2 P:z P:x P:x P:x P:x P:x P:z -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -0.653 1.33 1.33 1.33 1.33 1.33 1.33 0.00 13 21 25 27 11 31 1 O O O O O O W 3.068 2.00 22 E1.u:2 50.86 22.22 17.43 3.98 2.67 1.70 1.02 1 1 1 1 1 1 2 P:z P:y P:y P:y P:y P:y P:z -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -0.653 1.33 1.33 1.33 1.33 1.33 1.33 0.00 13 27 31 21 11 25 5 O O O O O O W 3.071 2.00 20 E1.g:1 22.89 22.54 16.79 11.56 8.18 6.81 3.77 3.77 3.34 1.42 1 1 1 1 1 1 1 1 1 1 P:y P:y P:y P:y P:z P:y P:x P:y P:y P:z -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 11 27 21 13 13 39 13 37 33 39 O O O O O O O O O O 3.071 2.00 20 E1.g:2 22.89 22.54 16.79 11.56 8.18 6.81 3.77 3.77 3.34 1.42 1 1 1 1 1 1 1 1 1 1 P:x P:x P:x P:x P:z P:x P:y P:x P:x P:z -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 11 21 27 13 13 33 13 37 39 33 O O O O O O O O O O 3.110 2.00 5 A2.g 68.59 21.18 11.63 -1.97 -1.22 1.18 1 1 1 2 2 2 P:x P:x P:x P:x P:x P:y -9.204 -9.204 -9.204 9.644 9.644 -0.653 1.33 1.33 1.33 0.00 0.00 0.00 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-9.204 3.974 -4.627 9.644 0.80 1.33 1.33 0.00 0.80 0.00 5 13 21 5 1 13 W O O W W O 6.531 0.00 7 B1.u 40.34 22.76 22.19 13.64 -1.89 1.13 1 1 1 1 2 2 D:xy P:z D:yz P:x P:z D:xy -4.627 -9.204 -4.627 -9.204 9.644 3.974 0.80 1.33 0.80 1.33 0.00 0.00 9 13 1 21 13 9 W O W O O W 6.605 0.00 8 B2.g 51.06 18.52 13.35 12.23 1.78 1.39 -1.04 1 1 1 1 2 1 2 D:xy P:x D:yz P:z D:xy P:x P:x -4.627 -9.204 -4.627 -9.204 3.974 -9.204 9.644 0.80 1.33 0.80 1.33 0.00 1.33 0.00 9 21 1 13 9 25 21 W O W O W O O 6.790 0.00 22 E1.g:1 52.07 22.78 8.79 4.81 2.42 1.93 1.92 1.70 -1.32 1.15 1 1 1 1 1 2 1 1 2 1 D:yz P:z D:yz P:y P:z D:yz P:y P:z P:z D:yz -4.627 -9.204 -4.627 -9.204 -9.204 3.974 -9.204 -9.204 9.644 -4.627 0.80 1.33 0.80 1.33 1.33 0.00 1.33 1.33 0.00 0.80 5 39 9 37 13 5 39 21 39 1 W O W O O W O O O W 6.790 0.00 22 E1.g:2 52.07 22.78 8.79 4.81 2.42 1.93 1.92 1.70 -1.32 1.15 1 1 1 1 1 2 1 1 2 1 D:xz P:z D:xz P:x P:z D:xz P:x P:z P:z D:xz -4.627 -9.204 -4.627 -9.204 -9.204 3.974 -9.204 -9.204 9.644 -4.627 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O O O W O O O W O 7.050 0.00 12 B2.u 57.30 24.60 6.17 4.51 1.57 -1.22 1.20 1.18 1.10 1 1 1 2 1 2 1 1 1 D:xz P:z P:z D:xz P:z P:z P:x D:z2 D:x2-y2 -4.627 -9.204 -9.204 3.974 -9.204 9.644 -9.204 -4.627 -4.627 0.80 1.33 1.33 0.00 1.33 0.00 1.33 0.80 0.80 1 33 21 1 25 33 33 1 1 W O O W O O O W W 7.247 0.00 23 E1.u:1 55.77 15.23 7.80 6.79 4.05 3.38 1.70 1 1 1 1 1 2 1 D:xz P:x P:z P:x D:xy D:xz D:xz -4.627 -9.204 -9.204 -9.204 -4.627 3.974 -4.627 0.80 1.33 1.33 1.33 0.80 0.00 0.80 5 25 13 21 5 5 1 W O O O W W W 7.247 0.00 23 E1.u:2 55.77 15.23 7.80 6.79 4.05 3.38 1.70 1 1 1 1 1 2 1 D:yz P:y P:z P:y D:xy D:yz D:yz -4.627 -9.204 -9.204 -9.204 -4.627 3.974 -4.627 0.80 1.33 1.33 1.33 0.80 0.00 0.80 1 31 13 27 1 1 5 W O O O W W W 7.451 0.00 24 E1.u:1 30.53 25.29 11.67 9.06 5.92 3.49 2.78 1.89 1.72 1.65 1.11 1 1 1 1 1 1 2 2 1 1 1 D:xz D:xz P:x P:z P:x D:xz D:xz D:xz P:z P:x D:xy -4.627 -4.627 -9.204 -9.204 -9.204 -4.627 3.974 3.974 -9.204 -9.204 -4.627 0.80 0.80 1.33 1.33 1.33 0.80 0.00 0.00 1.33 1.33 0.80 9 1 37 33 31 5 9 1 13 27 5 W W O O O W W W O O W 7.451 0.00 24 E1.u:2 30.53 25.29 11.67 9.06 5.92 3.49 2.78 1.89 1.72 1.65 1.11 1 1 1 1 1 1 2 2 1 1 1 D:yz D:yz P:y P:z P:y D:yz D:yz D:yz P:z P:y D:xy -4.627 -4.627 -9.204 -9.204 -9.204 -4.627 3.974 3.974 -9.204 -9.204 -4.627 0.80 0.80 1.33 1.33 1.33 0.80 0.00 0.00 1.33 1.33 0.80 9 5 37 39 25 1 9 5 13 21 1 W W O O O W W W O O W 7.566 0.00 13 B1.g 40.80 17.47 13.79 8.16 5.93 3.77 2.21 1.48 1.08 1.07 1 1 1 1 2 1 1 2 1 1 D:xz P:z D:z2 P:y D:xz D:x2-y2 D:x2-y2 D:z2 P:z S -4.627 -9.204 -4.627 -9.204 3.974 -4.627 -4.627 3.974 -9.204 -24.141 0.80 1.33 0.80 1.33 0.00 0.80 0.80 0.00 1.33 2.00 1 33 1 25 1 9 1 1 21 25 W O W O W W W W O O 7.648 0.00 21 A1.g 42.02 17.84 8.87 6.76 6.66 4.81 2.15 1.85 1.64 1.39 1 1 1 1 1 2 1 1 1 2 D:xz P:z D:x2-y2 P:y D:z2 D:xz P:z P:y P:z P:x -4.627 -9.204 -4.627 -9.204 -4.627 3.974 -9.204 -9.204 -9.204 -0.653 0.80 1.33 0.80 1.33 0.80 0.00 1.33 1.33 1.33 0.00 1 33 1 25 1 1 11 21 21 1 W O W O W W O O O W 7.681 0.00 25 E1.u:1 50.34 19.32 11.23 4.01 3.02 2.73 1.44 1.24 -1.24 1.09 1 1 1 2 1 1 1 1 2 1 D:xy P:x P:x D:xy D:xz D:xz P:y P:x P:x P:x -4.627 -9.204 -9.204 3.974 -4.627 -4.627 -9.204 -9.204 9.644 -9.204 0.80 1.33 1.33 0.00 0.80 0.80 1.33 1.33 0.00 1.33 5 39 13 5 9 5 13 37 39 27 W O O W W W O O O O 7.681 0.00 25 E1.u:2 50.34 19.32 11.23 4.01 3.02 2.73 1.44 1.24 -1.24 1.09 1 1 1 2 1 1 1 1 2 1 D:xy P:y P:y D:xy D:yz D:yz P:x P:y P:y P:y -4.627 -9.204 -9.204 3.974 -4.627 -4.627 -9.204 -9.204 9.644 -9.204 0.80 1.33 1.33 0.00 0.80 0.80 1.33 1.33 0.00 1.33 1 33 13 1 9 1 13 37 33 21 W O O W W W O O O O 7.683 0.00 8 B1.u 35.37 22.56 18.65 14.80 4.55 2.13 1 1 1 1 2 2 D:yz D:xy P:x P:z D:yz D:xy -4.627 -4.627 -9.204 -9.204 3.974 3.974 0.80 0.80 1.33 1.33 0.00 0.00 1 9 21 13 1 9 W W O O W W 7.708 0.00 23 E1.g:1 56.30 20.44 11.93 4.91 2.04 -1.26 1 1 1 2 1 2 D:xy P:y P:y D:xy P:x P:y -4.627 -9.204 -9.204 3.974 -9.204 9.644 0.80 1.33 1.33 0.00 1.33 0.00 1 33 13 1 13 33 W O O W O O 7.708 0.00 23 E1.g:2 56.30 20.44 11.93 4.91 2.04 -1.26 1 1 1 2 1 2 D:xy P:x P:x D:xy P:y P:x -4.627 -9.204 -9.204 3.974 -9.204 9.644 0.80 1.33 1.33 0.00 1.33 0.00 5 39 13 5 13 39 W O O W O O 7.949 0.00 24 E1.g:1 47.86 15.16 12.52 7.17 6.42 4.63 1.38 1 1 1 1 1 2 1 D:yz P:y P:y D:yz P:z D:yz P:z -4.627 -9.204 -9.204 -4.627 -9.204 3.974 -9.204 0.80 1.33 1.33 0.80 1.33 0.00 1.33 9 37 21 5 21 9 39 W O O W O W O 7.949 0.00 24 E1.g:2 47.86 15.16 12.52 7.17 6.42 4.63 1.38 1 1 1 1 1 2 1 D:xz P:x P:x D:xz P:z D:xz P:z -4.627 -9.204 -9.204 -4.627 -9.204 3.974 -9.204 0.80 1.33 1.33 0.80 1.33 0.00 1.33 9 37 27 1 27 9 33 W O O W O W O 8.119 0.00 26 E1.u:1 25.67 22.87 12.83 6.94 6.34 6.27 5.75 2.58 2.14 1.61 1.59 1.19 1 1 1 1 1 1 1 1 2 1 1 2 D:xz D:xz P:x P:x P:z P:x D:z2 P:z D:xz D:xy P:x D:xz -4.627 -4.627 -9.204 -9.204 -9.204 -9.204 -4.627 -9.204 3.974 -4.627 -9.204 3.974 0.80 0.80 1.33 1.33 1.33 1.33 0.80 1.33 0.00 0.80 1.33 0.00 1 9 27 37 33 31 1 27 1 5 11 9 W W O O O O W O W W O W 8.119 0.00 26 E1.u:2 25.67 22.87 12.83 6.94 6.34 6.27 5.75 2.58 2.14 1.61 1.59 1.19 1 1 1 1 1 1 1 1 2 1 1 2 D:yz D:yz P:y P:y P:z P:y D:z2 P:z D:yz D:xy P:y D:yz -4.627 -4.627 -9.204 -9.204 -9.204 -9.204 -4.627 -9.204 3.974 -4.627 -9.204 3.974 0.80 0.80 1.33 1.33 1.33 1.33 0.80 1.33 0.00 0.80 1.33 0.00 5 9 21 37 39 25 5 21 5 1 11 9 W W O O O O W O W W O W 8.227 0.00 9 B2.g 32.19 15.81 11.91 9.83 8.98 8.04 5.52 4.60 2.41 1.14 1 1 1 1 1 1 1 2 1 2 D:yz D:xy P:x D:xy P:z P:x P:x D:yz P:y D:xy -4.627 -4.627 -9.204 -4.627 -9.204 -9.204 -9.204 3.974 -9.204 3.974 0.80 0.80 1.33 0.80 1.33 1.33 1.33 0.00 1.33 0.00 1 1 21 9 13 13 25 1 33 9 W W O W O O O W O W 8.398 0.00 9 B1.u 54.22 28.16 13.43 3.55 -1.93 1 1 1 2 2 D:xy P:x P:y D:xy P:x -4.627 -9.204 -9.204 3.974 9.644 0.80 1.33 1.33 0.00 0.00 1 13 33 1 13 W O O W O 8.413 0.00 10 B2.g 39.26 20.52 14.22 11.17 3.96 3.03 2.37 2.21 1.83 1.60 -1.33 1 1 1 1 1 2 1 1 1 2 2 D:xy P:x D:yz P:y P:z D:xy D:xy P:x P:x D:yz P:x -4.627 -9.204 -4.627 -9.204 -9.204 3.974 -4.627 -9.204 -9.204 3.974 9.644 0.80 1.33 0.80 1.33 1.33 0.00 0.80 1.33 1.33 0.00 0.00 1 13 1 33 13 1 9 21 25 1 13 W O W O O W W O O W O 8.557 0.00 21 A2.u 57.96 12.97 11.05 4.77 2.22 1.98 -1.66 -1.20 1.07 1.05 1.03 1.02 1.01 1 1 2 1 1 1 2 2 2 1 2 3 1 D:x2-y2 P:x P:x S S D:xy S S S D:z2 D:x2-y2 P:x P:z -4.627 -9.204 -0.653 -24.141 -24.141 28.861 24.443 24.443 -5.836 -4.627 3.974 20.489 -9.204 0.80 1.33 0.00 2.00 2.00 0.00 0.00 0.00 2.00 0.80 0.00 0.00 1.33 1 33 1 13 11 13 13 11 1 9 1 1 21 W O W O O O O O W W W W O 8.624 0.00 22 A1.g 46.08 17.17 6.94 6.28 6.23 -2.79 2.43 2.17 1.95 1.85 1.65 1.52 1 1 2 1 1 2 1 1 2 1 1 1 D:x2-y2 D:z2 P:x S P:x S P:x D:xz S P:y D:xy P:z -4.627 -4.627 -0.653 -24.141 -9.204 24.443 -9.204 -4.627 -5.836 -9.204 28.861 -9.204 0.80 0.80 0.00 2.00 1.33 0.00 1.33 0.80 2.00 1.33 0.00 1.33 1 1 1 13 33 13 13 1 1 25 13 21 W W W O O O O W W O O O 9.294 0.00 23 A1.g 23.05 22.88 14.85 9.35 6.43 -4.24 4.21 4.13 3.90 3.35 3.33 2.65 2.42 -1.91 1.60 1.58 1.21 1.04 3 2 1 1 1 2 1 2 2 1 1 1 1 2 3 4 1 1 S S D:z2 D:z2 D:xz S P:x P:z P:x P:z S P:y D:x2-y2 S S S S P:x 1.301 -5.836 -4.627 -4.627 -4.627 -5.836 -9.204 -0.653 -0.653 -9.204 -24.141 -9.204 -4.627 24.443 1.301 15.125 -24.141 -9.204 0.00 2.00 0.80 0.80 0.80 2.00 1.33 0.00 0.00 1.33 2.00 1.33 0.80 0.00 0.00 0.00 2.00 1.33 9 9 1 9 1 1 33 9 1 37 21 25 1 21 1 1 25 13 W W W W W W O W W O O O W O W W O O 9.586 0.00 24 A1.g 44.79 22.26 7.99 5.25 5.10 4.71 3.72 3.59 -2.68 -2.21 2.01 1.88 1.22 1.20 -1.09 1.07 3 3 1 2 1 1 1 1 2 2 1 1 1 1 2 4 S S D:z2 S D:xz D:z2 P:x D:x2-y2 S S S P:y S P:z P:x S 1.301 1.301 -4.627 -5.836 -4.627 -4.627 -9.204 -4.627 24.443 24.443 -24.141 -9.204 -24.141 -9.204 -0.653 15.125 0.00 0.00 0.80 2.00 0.80 0.80 1.33 0.80 0.00 0.00 2.00 1.33 2.00 1.33 0.00 0.00 1 9 1 9 1 9 33 1 33 11 11 25 33 37 1 1 W W W W W W O W O O O O O O W W 9.681 0.00 22 A2.u 66.63 40.65 10.65 -10.44 -3.66 -2.46 -1.66 1.40 -1.25 3 2 3 2 2 2 2 4 2 S S S S P:z P:z S S P:z 1.301 -5.836 1.301 -5.836 -0.653 9.644 24.443 15.125 -0.653 0.00 2.00 0.00 2.00 0.00 0.00 0.00 0.00 0.00 9 9 1 1 1 21 37 1 9 W W W W W O O W W 9.773 0.00 14 B1.g 25.72 21.63 12.97 5.93 4.84 4.81 4.74 4.69 3.71 3.00 2.79 -2.68 2.03 1.62 1 1 1 1 1 1 1 2 2 2 1 2 1 2 D:z2 D:x2-y2 D:xz P:x S P:y P:y S D:xz P:x P:z S S D:z2 -4.627 -4.627 -4.627 -9.204 -24.141 -9.204 -9.204 -5.836 3.974 -0.653 -9.204 24.443 -24.141 3.974 0.80 0.80 0.80 1.33 2.00 1.33 1.33 2.00 0.00 0.00 1.33 0.00 2.00 0.00 1 9 1 33 21 25 21 1 1 1 21 21 25 1 W W W O O O O W W W O O O W 10.040 0.00 23 A2.u 24.70 23.49 14.75 9.65 6.06 5.99 4.29 -3.17 2.77 2.38 2.08 1.76 1.74 1.70 -1.65 -1.54 -1.50 1.37 1.13 1.00 1 1 2 3 1 1 2 3 2 1 1 1 1 1 2 2 2 1 1 1 D:z2 D:z2 S S P:z P:z P:z S S P:z P:x S S S S D:z2 S P:x D:yz P:y -4.627 -4.627 -5.836 1.301 -9.204 -9.204 -0.653 1.301 -5.836 -9.204 -9.204 -24.141 -24.141 -24.141 24.443 3.974 24.443 -9.204 28.861 -9.204 0.80 0.80 2.00 0.00 1.33 1.33 0.00 0.00 2.00 1.33 1.33 2.00 2.00 2.00 0.00 0.00 0.00 1.33 0.00 1.33 1 9 1 1 37 25 9 9 9 11 13 21 13 11 11 1 13 33 21 21 W W W W O O W W W O O O O O O W O O O O 10.076 0.00 27 E1.u:1 69.35 49.75 -7.83 -7.66 -3.73 -2.07 1.86 1.53 1.32 -1.17 -1.03 3 2 2 2 2 2 1 1 2 4 2 S S P:x P:x P:x S P:x D:z2 P:x S P:x 1.301 -5.836 -0.653 -0.653 9.644 24.443 -9.204 -4.627 9.644 15.125 9.644 0.00 2.00 0.00 0.00 0.00 0.00 1.33 0.80 0.00 0.00 0.00 1 1 5 1 13 33 13 1 31 1 33 W W W W O O O W O W O 10.076 0.00 27 E1.u:2 69.35 49.75 -7.83 -7.66 -3.73 -2.07 1.86 1.53 1.32 -1.17 -1.03 3 2 2 2 2 2 1 1 2 4 2 S S P:y P:y P:y S P:y D:z2 P:y S P:y 1.301 -5.836 -0.653 -0.653 9.644 24.443 -9.204 -4.627 9.644 15.125 9.644 0.00 2.00 0.00 0.00 0.00 0.00 1.33 0.80 0.00 0.00 0.00 5 5 1 5 13 39 13 5 25 5 39 W W W W O O O W O W O 10.261 0.00 13 B2.u 30.93 18.04 11.59 8.86 7.10 6.67 6.51 4.46 2.71 -2.23 -1.52 1.23 1.07 1 1 1 1 2 1 1 1 2 2 2 1 3 D:x2-y2 D:z2 D:x2-y2 P:x P:x P:y P:z S D:xz S P:z D:xz P:x -4.627 -4.627 -4.627 -9.204 -0.653 -9.204 -9.204 -24.141 3.974 24.443 -0.653 -4.627 20.489 0.80 0.80 0.80 1.33 0.00 1.33 1.33 2.00 0.00 0.00 0.00 0.80 0.00 9 1 1 33 1 21 25 21 1 21 1 1 1 W W W O W O O O W O W W W 10.345 0.00 25 A1.g 27.71 25.30 21.51 14.91 14.16 -5.43 4.53 -3.53 2.87 -1.76 -1.63 -1.61 1.48 1.20 1.15 1.04 3 3 2 1 2 2 2 2 1 2 2 2 1 1 1 1 S S S D:z2 S P:z D:z2 P:z P:z S P:z P:x D:x2-y2 S P:y D:xz 1.301 1.301 -5.836 -4.627 -5.836 -0.653 3.974 -0.653 -9.204 24.443 9.644 -0.653 -4.627 -24.141 -9.204 -4.627 0.00 0.00 2.00 0.80 2.00 0.00 0.00 0.00 1.33 0.00 0.00 0.00 0.80 2.00 1.33 0.80 9 1 1 9 9 9 1 1 11 37 11 1 1 37 21 1 W W W W W W W W O O O W W O O W 10.365 0.00 15 B1.g 52.25 40.09 12.47 -11.61 3.77 -3.61 -2.55 -2.40 2.27 2.12 2.08 1.31 2 3 1 2 1 2 2 2 1 1 1 2 S S D:x2-y2 P:x D:z2 S D:xz D:z2 S P:x D:xz P:y -5.836 1.301 -4.627 -0.653 -4.627 24.443 3.974 3.974 -24.141 -9.204 -4.627 9.644 2.00 0.00 0.80 0.00 0.80 0.00 0.00 0.00 2.00 1.33 0.80 0.00 1 1 1 1 1 33 1 1 33 33 1 25 W W W W W O W W O O W O 10.524 0.00 25 E1.g:1 62.56 58.40 -6.26 -4.79 -3.63 -3.48 -1.69 -1.58 -1.51 1.36 1.31 -1.27 -1.12 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3.974 -24.141 -0.653 -5.836 24.443 -24.141 24.443 0.80 1.33 1.33 0.80 0.80 0.00 2.00 0.00 2.00 0.00 2.00 0.00 2.00 0.00 1 27 13 1 1 9 31 5 27 9 1 27 13 31 W O O W W W O W O W W O O O 10.643 0.00 28 E1.u:2 52.39 12.85 9.29 6.31 3.93 3.52 3.45 2.91 2.04 -1.67 1.63 -1.29 1.24 -1.16 1 1 1 1 1 2 1 2 1 2 2 2 1 2 D:z2 P:z P:x D:x2-y2 D:yz D:yz S D:xy S P:y S S S S -4.627 -9.204 -9.204 -4.627 -4.627 3.974 -24.141 3.974 -24.141 -0.653 -5.836 24.443 -24.141 24.443 0.80 1.33 1.33 0.80 0.80 0.00 2.00 0.00 2.00 0.00 2.00 0.00 2.00 0.00 5 21 13 5 5 9 25 1 21 9 5 21 13 25 W O O W W W O W O W W O O O 10.653 0.00 24 A2.u 41.37 38.72 18.54 -6.37 5.25 4.99 -4.73 3.69 2.16 1.97 -1.69 -1.63 -1.30 -1.28 -1.27 1.14 -1.13 2 3 1 2 3 2 2 1 1 1 2 2 2 2 2 1 2 S S D:z2 D:z2 S S P:z P:z P:z D:x2-y2 D:xz D:x2-y2 S P:x P:z S P:x -5.836 1.301 -4.627 3.974 1.301 -5.836 -0.653 -9.204 -9.204 -4.627 3.974 3.974 24.443 -0.653 9.644 -24.141 9.644 2.00 0.00 0.80 0.00 0.00 2.00 0.00 1.33 1.33 0.80 0.00 0.00 0.00 0.00 0.00 2.00 0.00 1 1 9 1 9 9 9 11 37 1 1 1 33 1 11 37 13 W W W W W W W O O W W W O W O O O 10.762 0.00 14 B2.u 64.11 17.69 14.63 -5.80 5.31 -2.94 2.61 -2.41 2.11 1.96 1.40 -1.33 1.15 2 3 1 2 1 2 1 2 1 1 2 2 1 S S D:x2-y2 P:x D:x2-y2 P:z P:x S P:x S P:x D:x2-y2 P:y -5.836 1.301 -4.627 -0.653 -4.627 -0.653 -9.204 24.443 -9.204 -24.141 9.644 3.974 -9.204 2.00 0.00 0.80 0.00 0.80 0.00 1.33 0.00 1.33 2.00 0.00 0.00 1.33 1 1 1 1 9 1 33 33 13 33 13 9 21 W W W W W W O O O O O W O