/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/QA/tests/metagga_li4h4_1_m06_0/ |
H A D | metagga_li4h4_1_m06_0.out | 1502 85 3.174724 5 Li dxz 143 -3.189271 7 Li dxz 1629 108 -0.918596 6 Li dxz 20 -0.906736 1 Li dxz 3076 143 -3.240849 7 Li dxz 85 3.223705 5 Li dxz 3196 108 -0.765802 6 Li dxz 20 -0.751884 1 Li dxz 3346 79 -0.739692 5 Li dxz 137 0.740877 7 Li dxz 4974 85 3.168947 5 Li dxz 143 -3.177127 7 Li dxz 5103 108 -0.973927 6 Li dxz 20 -0.961320 1 Li dxz 5243 79 -0.723951 5 Li dxz 137 0.724541 7 Li dxz 5252 114 -1.548856 6 Li dxz 26 1.539887 1 Li dxz 6548 85 3.204134 5 Li dxz 143 -3.217128 7 Li dxz [all …]
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/dports/science/nwchem-data/nwchem-7.0.2-release/QA/tests/metagga_li4h4_1_m06_0/ |
H A D | metagga_li4h4_1_m06_0.out | 1502 85 3.174724 5 Li dxz 143 -3.189271 7 Li dxz 1629 108 -0.918596 6 Li dxz 20 -0.906736 1 Li dxz 3076 143 -3.240849 7 Li dxz 85 3.223705 5 Li dxz 3196 108 -0.765802 6 Li dxz 20 -0.751884 1 Li dxz 3346 79 -0.739692 5 Li dxz 137 0.740877 7 Li dxz 4974 85 3.168947 5 Li dxz 143 -3.177127 7 Li dxz 5103 108 -0.973927 6 Li dxz 20 -0.961320 1 Li dxz 5243 79 -0.723951 5 Li dxz 137 0.724541 7 Li dxz 5252 114 -1.548856 6 Li dxz 26 1.539887 1 Li dxz 6548 85 3.204134 5 Li dxz 143 -3.217128 7 Li dxz [all …]
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/dports/science/nwchem-data/nwchem-7.0.2-release/QA/tests/nwxc_ad_nwdft_1ar/ |
H A D | nwxc_ad_nwdft_1ar.out | 1349 16 -0.342055 1 Ar dxz 1362 16 -0.399811 1 Ar dxz 2213 16 0.216666 1 Ar dxz 2526 16 -0.364023 1 Ar dxz 3094 16 0.365878 1 Ar dxz 3378 16 -0.172261 1 Ar dxz 3972 16 -0.289457 1 Ar dxz 4266 16 -0.491528 1 Ar dxz 4573 16 -0.391342 1 Ar dxz 4854 16 0.182628 1 Ar dxz [all …]
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/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/QA/tests/nwxc_ad_nwdft_1ar/ |
H A D | nwxc_ad_nwdft_1ar.out | 1349 16 -0.342055 1 Ar dxz 1362 16 -0.399811 1 Ar dxz 2213 16 0.216666 1 Ar dxz 2526 16 -0.364023 1 Ar dxz 3094 16 0.365878 1 Ar dxz 3378 16 -0.172261 1 Ar dxz 3972 16 -0.289457 1 Ar dxz 4266 16 -0.491528 1 Ar dxz 4573 16 -0.391342 1 Ar dxz 4854 16 0.182628 1 Ar dxz [all …]
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/dports/science/openmx/openmx3.8/work/geoopt_example/ |
H A D | C16_RF.out | 2602 dxz 0 0.009769538 0.009769538 0.019539077 0.000000000 2626 dxz 0 0.020930303 0.020930303 0.041860607 0.000000000 2650 dxz 0 0.019635429 0.019635429 0.039270858 0.000000000 2674 dxz 0 0.018786030 0.018786030 0.037572060 0.000000000 2698 dxz 0 0.018667278 0.018667278 0.037334556 0.000000000 2722 dxz 0 0.018482319 0.018482319 0.036964639 0.000000000 2746 dxz 0 0.018455848 0.018455848 0.036911696 0.000000000 2770 dxz 0 0.018486031 0.018486031 0.036972063 0.000000000 2794 dxz 0 0.018486029 0.018486029 0.036972057 0.000000000 2818 dxz 0 0.018455839 0.018455839 0.036911678 0.000000000 [all …]
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H A D | C16_EF.out | 2601 dxz 0 0.009769766 0.009769766 0.019539532 0.000000000 2625 dxz 0 0.020933639 0.020933639 0.041867277 0.000000000 2649 dxz 0 0.019637207 0.019637207 0.039274414 0.000000000 2673 dxz 0 0.018787400 0.018787400 0.037574800 0.000000000 2697 dxz 0 0.018669135 0.018669135 0.037338270 0.000000000 2721 dxz 0 0.018483053 0.018483053 0.036966106 0.000000000 2745 dxz 0 0.018454906 0.018454906 0.036909812 0.000000000 2769 dxz 0 0.018484671 0.018484671 0.036969341 0.000000000 2793 dxz 0 0.018484668 0.018484668 0.036969336 0.000000000 2817 dxz 0 0.018454901 0.018454901 0.036909801 0.000000000 [all …]
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/dports/science/nwchem-data/nwchem-7.0.2-release/QA/tests/metagga_li4h4_0_m11_m11/ |
H A D | metagga_li4h4_0_m11_m11.out | 1147 26 -0.684866 1 Li dxz 85 0.685000 5 Li dxz 1148 114 -0.684144 6 Li dxz 143 0.683987 7 Li dxz 1157 26 -0.648074 1 Li dxz 85 0.647849 5 Li dxz 1158 114 -0.648214 6 Li dxz 143 0.648418 7 Li dxz 1168 26 -0.739870 1 Li dxz 114 0.739881 6 Li dxz 1178 26 -0.607131 1 Li dxz 114 0.607140 6 Li dxz 1188 85 -0.766390 5 Li dxz 143 0.766396 7 Li dxz 1199 85 2.596301 5 Li dxz 143 -2.595679 7 Li dxz 2150 26 -0.684335 1 Li dxz 85 0.684307 5 Li dxz 2151 114 -0.684283 6 Li dxz 143 0.684307 7 Li dxz [all …]
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/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/QA/tests/metagga_li4h4_0_m11_m11/ |
H A D | metagga_li4h4_0_m11_m11.out | 1147 26 -0.684866 1 Li dxz 85 0.685000 5 Li dxz 1148 114 -0.684144 6 Li dxz 143 0.683987 7 Li dxz 1157 26 -0.648074 1 Li dxz 85 0.647849 5 Li dxz 1158 114 -0.648214 6 Li dxz 143 0.648418 7 Li dxz 1168 26 -0.739870 1 Li dxz 114 0.739881 6 Li dxz 1178 26 -0.607131 1 Li dxz 114 0.607140 6 Li dxz 1188 85 -0.766390 5 Li dxz 143 0.766396 7 Li dxz 1199 85 2.596301 5 Li dxz 143 -2.595679 7 Li dxz 2150 26 -0.684335 1 Li dxz 85 0.684307 5 Li dxz 2151 114 -0.684283 6 Li dxz 143 0.684307 7 Li dxz [all …]
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/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/QA/tests/nwxc_nwdft_4p/ |
H A D | nwxc_nwdft_4p.out | 2774 16 -0.256261 1 P dxz 2788 16 -0.445758 1 P dxz 3329 16 -0.252898 1 P dxz 3336 16 0.466913 1 P dxz 3868 16 -0.280798 1 P dxz 4429 16 -0.177057 1 P dxz 4556 16 -0.449089 1 P dxz 5643 16 -0.500104 1 P dxz 6201 16 -0.189950 1 P dxz 6761 16 0.221121 1 P dxz [all …]
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/dports/science/nwchem-data/nwchem-7.0.2-release/QA/tests/nwxc_nwdft_4p/ |
H A D | nwxc_nwdft_4p.out | 2774 16 -0.256261 1 P dxz 2788 16 -0.445758 1 P dxz 3329 16 -0.252898 1 P dxz 3336 16 0.466913 1 P dxz 3868 16 -0.280798 1 P dxz 4429 16 -0.177057 1 P dxz 4556 16 -0.449089 1 P dxz 5643 16 -0.500104 1 P dxz 6201 16 -0.189950 1 P dxz 6761 16 0.221121 1 P dxz [all …]
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/dports/science/openmx/openmx3.8/work/wf_example/ |
H A D | Benzene.out | 488 dxz 0 0.003147819 0.003147819 0.006295637 0.000000000 512 dxz 0 0.009674763 0.009674763 0.019349526 0.000000000 536 dxz 0 0.009674763 0.009674763 0.019349526 0.000000000 560 dxz 0 0.003147819 0.003147819 0.006295637 0.000000000 584 dxz 0 0.009674763 0.009674763 0.019349527 0.000000000 608 dxz 0 0.009674763 0.009674763 0.019349527 0.000000000
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/dports/science/nwchem-data/nwchem-7.0.2-release/QA/tests/be/ |
H A D | be.out | 415 24 1.971276 1 Be dyz 22 -0.953065 1 Be dxz 416 18 -0.535043 1 Be dyz 16 0.258680 1 Be dxz 422 22 1.976199 1 Be dxz 24 0.948197 1 Be dyz 423 16 -0.536379 1 Be dxz 18 -0.257359 1 Be dyz 702 22 1.560213 1 Be dxz 24 -1.519624 1 Be dyz 703 16 -0.413670 1 Be dxz 18 0.402908 1 Be dyz 709 24 1.560213 1 Be dyz 22 1.519624 1 Be dxz 710 18 -0.413670 1 Be dyz 16 -0.402908 1 Be dxz 960 22 2.201901 1 Be dxz 16 -0.605818 1 Be dxz
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/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/QA/tests/be/ |
H A D | be.out | 415 24 1.971276 1 Be dyz 22 -0.953065 1 Be dxz 416 18 -0.535043 1 Be dyz 16 0.258680 1 Be dxz 422 22 1.976199 1 Be dxz 24 0.948197 1 Be dyz 423 16 -0.536379 1 Be dxz 18 -0.257359 1 Be dyz 702 22 1.560213 1 Be dxz 24 -1.519624 1 Be dyz 703 16 -0.413670 1 Be dxz 18 0.402908 1 Be dyz 709 24 1.560213 1 Be dyz 22 1.519624 1 Be dxz 710 18 -0.413670 1 Be dyz 16 -0.402908 1 Be dxz 960 22 2.201901 1 Be dxz 16 -0.605818 1 Be dxz
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/dports/science/nwchem-data/nwchem-7.0.2-release/QA/tests/scf_feco5/ |
H A D | scf_feco5.out | 604 26 0.265015 1 Fe dxz 20 0.259014 1 Fe dxz 720 26 0.915814 1 Fe dxz 20 0.893172 1 Fe dxz 751 20 0.368848 1 Fe dxz 26 0.351891 1 Fe dxz 1210 26 0.236504 1 Fe dxz 20 0.231149 1 Fe dxz 1338 26 0.913601 1 Fe dxz 20 0.891015 1 Fe dxz 1362 20 0.443616 1 Fe dxz 26 0.423221 1 Fe dxz 1842 26 0.255477 1 Fe dxz 20 0.249692 1 Fe dxz 1994 20 0.442713 1 Fe dxz 26 0.422360 1 Fe dxz 2458 26 0.266151 1 Fe dxz 20 0.260125 1 Fe dxz 2575 26 0.915322 1 Fe dxz 20 0.892693 1 Fe dxz [all …]
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/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/QA/tests/scf_feco5/ |
H A D | scf_feco5.out | 604 26 0.265015 1 Fe dxz 20 0.259014 1 Fe dxz 720 26 0.915814 1 Fe dxz 20 0.893172 1 Fe dxz 751 20 0.368848 1 Fe dxz 26 0.351891 1 Fe dxz 1210 26 0.236504 1 Fe dxz 20 0.231149 1 Fe dxz 1338 26 0.913601 1 Fe dxz 20 0.891015 1 Fe dxz 1362 20 0.443616 1 Fe dxz 26 0.423221 1 Fe dxz 1842 26 0.255477 1 Fe dxz 20 0.249692 1 Fe dxz 1994 20 0.442713 1 Fe dxz 26 0.422360 1 Fe dxz 2458 26 0.266151 1 Fe dxz 20 0.260125 1 Fe dxz 2575 26 0.915322 1 Fe dxz 20 0.892693 1 Fe dxz [all …]
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/dports/science/nwchem-data/nwchem-7.0.2-release/QA/tests/h2o2-prop-notrans/ |
H A D | h2o2-prop-notrans.out | 726 12 0.757760 1 O dxz 27 -0.749896 2 O dxz 736 14 0.685351 1 O dyz 27 -0.620414 2 O dxz 737 12 0.534746 1 O dxz 30 0.418321 2 O dzz 767 12 -0.580039 1 O dxz 33 -0.384576 3 H px 776 12 1.102607 1 O dxz 27 0.875910 2 O dxz 810 9 0.184365 1 O pz 12 -0.178065 1 O dxz 817 40 -0.519371 4 H pz 27 -0.486265 2 O dxz 818 12 -0.468417 1 O dxz 28 0.470231 2 O dyy 826 27 0.996443 2 O dxz 12 0.730581 1 O dxz 838 27 -0.588144 2 O dxz 13 0.358214 1 O dyy
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/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/QA/tests/h2o2-prop-notrans/ |
H A D | h2o2-prop-notrans.out | 726 12 0.757760 1 O dxz 27 -0.749896 2 O dxz 736 14 0.685351 1 O dyz 27 -0.620414 2 O dxz 737 12 0.534746 1 O dxz 30 0.418321 2 O dzz 767 12 -0.580039 1 O dxz 33 -0.384576 3 H px 776 12 1.102607 1 O dxz 27 0.875910 2 O dxz 810 9 0.184365 1 O pz 12 -0.178065 1 O dxz 817 40 -0.519371 4 H pz 27 -0.486265 2 O dxz 818 12 -0.468417 1 O dxz 28 0.470231 2 O dyy 826 27 0.996443 2 O dxz 12 0.730581 1 O dxz 838 27 -0.588144 2 O dxz 13 0.358214 1 O dyy
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/dports/science/nwchem-data/nwchem-7.0.2-release/QA/tests/dft_feco5/ |
H A D | dft_feco5.out | 898 17 0.306789 1 Fe dxz 30 -0.250370 2 C px 1028 17 0.373474 1 Fe dxz 61 0.192703 4 O py 1036 17 1.323214 1 Fe dxz 23 -0.387655 1 Fe dxz 1060 17 0.811850 1 Fe dxz 19 -0.565914 1 Fe dyz 1070 19 0.811850 1 Fe dyz 17 0.565914 1 Fe dxz 1250 23 4.686893 1 Fe dxz 25 -2.921561 1 Fe dyz 1260 25 4.686893 1 Fe dyz 23 2.921561 1 Fe dxz 1280 25 1.547360 1 Fe dyz 23 -0.853873 1 Fe dxz 1290 23 1.547360 1 Fe dxz 25 0.853873 1 Fe dyz 1946 17 1.375732 1 Fe dxz 23 -0.383831 1 Fe dxz [all …]
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/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/QA/tests/dft_feco5/ |
H A D | dft_feco5.out | 898 17 0.306789 1 Fe dxz 30 -0.250370 2 C px 1028 17 0.373474 1 Fe dxz 61 0.192703 4 O py 1036 17 1.323214 1 Fe dxz 23 -0.387655 1 Fe dxz 1060 17 0.811850 1 Fe dxz 19 -0.565914 1 Fe dyz 1070 19 0.811850 1 Fe dyz 17 0.565914 1 Fe dxz 1250 23 4.686893 1 Fe dxz 25 -2.921561 1 Fe dyz 1260 25 4.686893 1 Fe dyz 23 2.921561 1 Fe dxz 1280 25 1.547360 1 Fe dyz 23 -0.853873 1 Fe dxz 1290 23 1.547360 1 Fe dxz 25 0.853873 1 Fe dyz 1946 17 1.375732 1 Fe dxz 23 -0.383831 1 Fe dxz [all …]
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/dports/science/nwchem-data/nwchem-7.0.2-release/QA/tests/metagga_li4h4_0_m11_0/ |
H A D | metagga_li4h4_0_m11_0.out | 1115 26 -0.495739 1 Li dxz 85 0.495753 5 Li dxz 1123 26 -0.775724 1 Li dxz 85 0.775743 5 Li dxz 1124 114 -0.775775 6 Li dxz 143 0.775767 7 Li dxz 1164 26 -0.682769 1 Li dxz 114 0.682780 6 Li dxz 1174 26 -0.562170 1 Li dxz 114 0.562172 6 Li dxz 1185 85 0.702075 5 Li dxz 143 -0.702082 7 Li dxz 1195 85 2.466088 5 Li dxz 143 -2.465624 7 Li dxz 2114 26 -0.765500 1 Li dxz 85 0.765487 5 Li dxz 2115 114 -0.765432 6 Li dxz 143 0.765424 7 Li dxz 2126 26 -0.515854 1 Li dxz 85 0.515831 5 Li dxz [all …]
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/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/QA/tests/metagga_li4h4_0_m11_0/ |
H A D | metagga_li4h4_0_m11_0.out | 1115 26 -0.495739 1 Li dxz 85 0.495753 5 Li dxz 1123 26 -0.775724 1 Li dxz 85 0.775743 5 Li dxz 1124 114 -0.775775 6 Li dxz 143 0.775767 7 Li dxz 1164 26 -0.682769 1 Li dxz 114 0.682780 6 Li dxz 1174 26 -0.562170 1 Li dxz 114 0.562172 6 Li dxz 1185 85 0.702075 5 Li dxz 143 -0.702082 7 Li dxz 1195 85 2.466088 5 Li dxz 143 -2.465624 7 Li dxz 2114 26 -0.765500 1 Li dxz 85 0.765487 5 Li dxz 2115 114 -0.765432 6 Li dxz 143 0.765424 7 Li dxz 2126 26 -0.515854 1 Li dxz 85 0.515831 5 Li dxz [all …]
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/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/QA/tests/nwxc_ad_tddft_1xe/ |
H A D | nwxc_ad_tddft_1xe.out | 1422 30 1.864852 5 Xe dxz 24 -0.749323 5 Xe dxz 1515 36 1.817695 5 Xe dxz 30 0.625311 5 Xe dxz 1937 30 1.865808 5 Xe dxz 24 -0.748411 5 Xe dxz 2030 36 1.817736 5 Xe dxz 30 0.622549 5 Xe dxz 2465 30 1.866356 5 Xe dxz 24 -0.747309 5 Xe dxz 2558 36 1.817757 5 Xe dxz 30 0.620998 5 Xe dxz 2997 30 1.866267 5 Xe dxz 24 -0.747305 5 Xe dxz 3090 36 1.817754 5 Xe dxz 30 0.621264 5 Xe dxz 3518 30 1.865812 5 Xe dxz 24 -0.748417 5 Xe dxz 3611 36 1.817736 5 Xe dxz 30 0.622536 5 Xe dxz [all …]
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/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/QA/tests/nwxc_tddft_1xe/ |
H A D | nwxc_tddft_1xe.out | 1422 30 1.864852 5 Xe dxz 24 -0.749323 5 Xe dxz 1515 36 1.817695 5 Xe dxz 30 0.625311 5 Xe dxz 1937 30 1.865808 5 Xe dxz 24 -0.748411 5 Xe dxz 2030 36 1.817736 5 Xe dxz 30 0.622549 5 Xe dxz 2465 30 1.866356 5 Xe dxz 24 -0.747309 5 Xe dxz 2558 36 1.817757 5 Xe dxz 30 0.620998 5 Xe dxz 2997 30 1.866267 5 Xe dxz 24 -0.747305 5 Xe dxz 3090 36 1.817754 5 Xe dxz 30 0.621264 5 Xe dxz 3518 30 1.865812 5 Xe dxz 24 -0.748417 5 Xe dxz 3611 36 1.817736 5 Xe dxz 30 0.622536 5 Xe dxz [all …]
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/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/QA/tests/nwxc_mx_tddft_1xe/ |
H A D | nwxc_mx_tddft_1xe.out | 1422 30 1.864852 5 Xe dxz 24 -0.749323 5 Xe dxz 1515 36 1.817695 5 Xe dxz 30 0.625311 5 Xe dxz 1937 30 1.865808 5 Xe dxz 24 -0.748411 5 Xe dxz 2030 36 1.817736 5 Xe dxz 30 0.622549 5 Xe dxz 2465 30 1.866356 5 Xe dxz 24 -0.747309 5 Xe dxz 2558 36 1.817757 5 Xe dxz 30 0.620998 5 Xe dxz 2997 30 1.866267 5 Xe dxz 24 -0.747305 5 Xe dxz 3090 36 1.817754 5 Xe dxz 30 0.621264 5 Xe dxz 3518 30 1.865812 5 Xe dxz 24 -0.748417 5 Xe dxz 3611 36 1.817736 5 Xe dxz 30 0.622536 5 Xe dxz [all …]
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/dports/science/nwchem-data/nwchem-7.0.2-release/QA/tests/nwxc_ad_tddft_1xe/ |
H A D | nwxc_ad_tddft_1xe.out | 1422 30 1.864852 5 Xe dxz 24 -0.749323 5 Xe dxz 1515 36 1.817695 5 Xe dxz 30 0.625311 5 Xe dxz 1937 30 1.865808 5 Xe dxz 24 -0.748411 5 Xe dxz 2030 36 1.817736 5 Xe dxz 30 0.622549 5 Xe dxz 2465 30 1.866356 5 Xe dxz 24 -0.747309 5 Xe dxz 2558 36 1.817757 5 Xe dxz 30 0.620998 5 Xe dxz 2997 30 1.866267 5 Xe dxz 24 -0.747305 5 Xe dxz 3090 36 1.817754 5 Xe dxz 30 0.621264 5 Xe dxz 3518 30 1.865812 5 Xe dxz 24 -0.748417 5 Xe dxz 3611 36 1.817736 5 Xe dxz 30 0.622536 5 Xe dxz [all …]
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