/usr/share/nwchem/libraries/qzp-dkh is in nwchem-data 6.6+r27746-2.
This file is owned by root:root, with mode 0o644.
The actual contents of the file can be viewed below.
1 2 3 4 5 6 7 8 9 10 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 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495 496 497 498 499 500 501 502 503 504 505 506 507 508 509 510 511 512 513 514 515 516 517 518 519 520 521 522 523 524 525 526 527 528 529 530 531 532 533 534 535 536 537 538 539 540 541 542 543 544 545 546 547 548 549 550 551 552 553 554 555 556 557 558 559 560 561 562 563 564 565 566 567 568 569 570 571 572 573 574 575 576 577 578 579 580 581 582 583 584 585 586 587 588 589 590 591 592 593 594 595 596 597 598 599 600 601 602 603 604 605 606 607 608 609 610 611 612 613 614 615 616 617 618 619 620 621 622 623 624 625 626 627 628 629 630 631 632 633 634 635 636 637 638 639 640 641 642 643 644 645 646 647 648 649 650 651 652 653 654 655 656 657 658 659 660 661 662 663 664 665 666 667 668 669 670 671 672 673 674 675 676 677 678 679 680 681 682 683 684 685 686 687 688 689 690 691 692 693 694 695 696 697 698 699 700 701 702 703 704 705 706 707 708 709 710 711 712 713 714 715 716 717 718 719 720 721 722 723 724 725 726 727 728 729 730 731 732 733 734 735 736 737 738 739 740 741 742 743 744 745 746 747 748 749 750 751 752 753 754 755 756 757 758 759 760 761 762 763 764 765 766 767 768 769 770 771 772 773 774 775 776 777 778 779 780 781 782 783 784 785 786 787 788 789 790 791 792 793 794 795 796 797 798 799 800 801 802 803 804 805 806 807 808 809 810 811 812 813 814 815 816 817 818 819 820 821 822 823 824 825 826 827 828 829 830 831 832 833 834 835 836 837 838 839 840 841 842 843 844 845 846 847 848 849 850 851 852 853 854 855 856 857 858 859 860 861 862 863 864 865 866 867 868 869 870 871 872 873 874 875 876 877 878 879 880 881 882 883 884 885 886 887 888 889 890 891 892 893 894 895 896 897 898 899 900 901 902 903 904 905 906 907 908 909 910 911 912 913 914 915 916 917 918 919 920 921 922 923 924 925 926 927 928 929 930 931 932 933 934 935 936 937 938 939 940 941 942 943 944 945 946 947 948 949 950 951 952 953 954 955 956 957 958 959 960 961 962 963 964 965 966 967 968 969 970 971 972 973 974 975 976 977 978 979 980 981 982 983 984 985 986 987 988 989 990 991 992 993 994 995 996 997 998 999 1000 1001 1002 1003 1004 1005 1006 1007 1008 1009 1010 1011 1012 1013 1014 1015 1016 1017 1018 1019 1020 1021 1022 1023 1024 1025 1026 1027 1028 1029 1030 1031 1032 1033 1034 1035 1036 1037 1038 1039 1040 1041 1042 1043 1044 1045 1046 1047 1048 1049 1050 1051 1052 1053 1054 1055 1056 1057 1058 1059 1060 1061 1062 1063 1064 1065 1066 1067 1068 1069 1070 1071 1072 1073 1074 1075 1076 1077 1078 1079 1080 1081 1082 1083 1084 1085 1086 1087 1088 1089 1090 1091 1092 1093 1094 1095 1096 1097 1098 1099 1100 1101 1102 1103 1104 1105 1106 1107 1108 1109 1110 1111 1112 1113 1114 1115 1116 1117 1118 1119 1120 1121 1122 1123 1124 1125 1126 1127 1128 1129 1130 1131 1132 1133 1134 1135 1136 1137 1138 1139 1140 1141 1142 1143 1144 1145 1146 1147 1148 1149 1150 1151 1152 1153 1154 1155 1156 1157 1158 1159 1160 1161 1162 1163 1164 1165 1166 1167 1168 1169 1170 1171 1172 1173 1174 1175 1176 1177 1178 1179 1180 1181 1182 1183 1184 1185 1186 1187 1188 1189 1190 1191 1192 1193 1194 1195 1196 1197 1198 1199 1200 1201 1202 1203 1204 1205 1206 1207 1208 1209 1210 1211 1212 1213 1214 1215 1216 1217 1218 1219 1220 1221 1222 1223 1224 1225 1226 1227 1228 1229 1230 1231 1232 1233 1234 1235 1236 1237 1238 1239 1240 1241 1242 1243 1244 1245 1246 1247 1248 1249 1250 1251 1252 1253 1254 1255 1256 1257 1258 1259 1260 1261 1262 1263 1264 1265 1266 1267 1268 1269 1270 1271 1272 1273 1274 1275 1276 1277 1278 1279 1280 1281 1282 1283 1284 1285 1286 1287 1288 1289 1290 1291 1292 1293 1294 1295 1296 1297 1298 1299 1300 1301 1302 1303 1304 1305 1306 1307 1308 1309 1310 1311 1312 1313 1314 1315 1316 1317 1318 1319 1320 1321 1322 1323 1324 1325 1326 1327 1328 1329 1330 1331 1332 1333 1334 1335 1336 1337 1338 1339 1340 1341 1342 1343 1344 1345 1346 1347 1348 1349 1350 1351 1352 1353 1354 1355 1356 1357 1358 1359 1360 1361 1362 1363 1364 1365 1366 1367 1368 1369 1370 1371 1372 1373 1374 1375 1376 1377 1378 1379 1380 1381 1382 1383 1384 1385 1386 1387 1388 1389 1390 1391 1392 1393 1394 1395 1396 1397 1398 1399 1400 1401 1402 1403 1404 1405 1406 1407 1408 1409 1410 1411 1412 1413 1414 1415 1416 1417 1418 1419 1420 1421 1422 1423 1424 1425 1426 1427 1428 1429 1430 1431 1432 1433 1434 1435 1436 1437 1438 1439 1440 1441 1442 1443 1444 1445 1446 1447 1448 1449 1450 1451 1452 1453 1454 1455 1456 1457 1458 1459 1460 1461 1462 1463 1464 1465 1466 1467 1468 1469 1470 1471 1472 1473 1474 1475 1476 1477 1478 1479 1480 1481 1482 1483 1484 1485 1486 1487 1488 1489 1490 1491 1492 1493 1494 1495 1496 1497 1498 1499 1500 1501 1502 1503 1504 1505 1506 1507 1508 1509 1510 1511 1512 1513 1514 1515 1516 1517 1518 1519 1520 1521 1522 1523 1524 1525 1526 1527 1528 1529 1530 1531 1532 1533 1534 1535 1536 1537 1538 1539 1540 1541 1542 1543 1544 1545 1546 1547 1548 1549 1550 1551 1552 1553 1554 1555 1556 1557 1558 1559 1560 1561 1562 1563 1564 1565 1566 1567 1568 1569 1570 1571 1572 1573 1574 1575 1576 1577 1578 1579 1580 1581 1582 1583 1584 1585 1586 1587 1588 1589 1590 1591 1592 1593 1594 1595 1596 1597 1598 1599 1600 1601 1602 1603 1604 1605 1606 1607 1608 1609 1610 1611 1612 1613 1614 1615 1616 1617 1618 1619 1620 1621 1622 1623 1624 1625 1626 1627 1628 1629 1630 1631 1632 1633 1634 1635 1636 1637 1638 1639 1640 1641 1642 1643 1644 1645 1646 1647 1648 1649 1650 1651 1652 1653 1654 1655 1656 1657 1658 1659 1660 1661 1662 1663 1664 1665 1666 1667 1668 1669 1670 1671 1672 1673 1674 1675 1676 1677 1678 1679 1680 1681 1682 1683 1684 1685 1686 1687 1688 1689 1690 1691 1692 1693 1694 1695 1696 1697 1698 1699 1700 1701 1702 1703 1704 1705 1706 1707 1708 1709 1710 1711 1712 1713 1714 1715 1716 1717 1718 1719 1720 1721 1722 1723 1724 1725 1726 1727 1728 1729 1730 1731 1732 1733 1734 1735 1736 1737 1738 1739 1740 1741 1742 1743 1744 1745 1746 1747 1748 1749 1750 1751 1752 1753 1754 1755 1756 1757 1758 1759 1760 1761 1762 1763 1764 1765 1766 1767 1768 1769 1770 1771 1772 1773 1774 1775 1776 1777 1778 1779 1780 1781 1782 1783 1784 1785 1786 1787 1788 1789 1790 1791 1792 1793 1794 1795 1796 1797 1798 1799 1800 1801 1802 1803 1804 1805 1806 1807 1808 1809 1810 1811 1812 1813 1814 1815 1816 1817 1818 1819 1820 1821 1822 1823 1824 1825 1826 1827 1828 1829 1830 1831 1832 1833 1834 1835 1836 1837 1838 1839 1840 1841 1842 1843 1844 1845 1846 1847 1848 1849 1850 1851 1852 1853 1854 1855 1856 1857 1858 1859 1860 1861 1862 1863 1864 1865 1866 1867 1868 1869 1870 1871 1872 1873 1874 1875 1876 1877 1878 1879 1880 1881 1882 1883 1884 1885 1886 1887 1888 1889 1890 1891 1892 1893 1894 1895 1896 1897 1898 1899 1900 1901 1902 1903 1904 1905 1906 1907 1908 1909 1910 1911 1912 1913 1914 1915 1916 1917 1918 1919 1920 1921 1922 1923 1924 1925 1926 1927 1928 1929 1930 1931 1932 1933 1934 1935 1936 1937 1938 1939 1940 1941 1942 1943 1944 1945 1946 1947 1948 1949 1950 1951 1952 1953 1954 1955 1956 1957 1958 1959 1960 1961 1962 1963 1964 1965 1966 1967 1968 1969 1970 1971 1972 1973 1974 1975 1976 1977 1978 1979 1980 1981 1982 1983 1984 1985 1986 1987 1988 1989 1990 1991 1992 1993 1994 1995 1996 1997 1998 1999 2000 2001 2002 2003 2004 2005 2006 2007 2008 2009 2010 2011 2012 2013 2014 2015 2016 2017 2018 2019 2020 2021 2022 2023 2024 2025 2026 2027 2028 2029 2030 2031 2032 2033 2034 2035 2036 2037 2038 2039 2040 2041 2042 2043 2044 2045 2046 2047 2048 2049 2050 2051 2052 2053 2054 2055 2056 2057 2058 2059 2060 2061 2062 2063 2064 2065 2066 2067 2068 2069 2070 2071 2072 2073 2074 2075 2076 2077 2078 2079 2080 2081 2082 2083 2084 2085 2086 2087 2088 2089 2090 2091 2092 2093 2094 2095 2096 2097 2098 2099 2100 2101 2102 2103 2104 2105 2106 2107 2108 2109 2110 2111 2112 2113 2114 2115 2116 2117 2118 2119 2120 2121 2122 2123 2124 2125 2126 2127 2128 2129 2130 2131 2132 2133 2134 2135 2136 2137 2138 2139 2140 2141 2142 2143 2144 2145 2146 2147 2148 2149 2150 2151 2152 2153 2154 2155 2156 2157 2158 2159 2160 2161 2162 2163 2164 2165 2166 2167 2168 2169 2170 2171 2172 2173 2174 2175 2176 2177 2178 2179 2180 2181 2182 2183 2184 2185 2186 2187 2188 2189 2190 2191 2192 2193 2194 2195 2196 2197 2198 2199 2200 2201 2202 2203 2204 2205 2206 2207 2208 2209 2210 2211 2212 2213 2214 2215 2216 2217 2218 2219 2220 2221 2222 2223 2224 2225 2226 2227 2228 2229 2230 2231 2232 2233 2234 2235 2236 2237 2238 2239 2240 2241 2242 2243 2244 2245 2246 2247 2248 2249 2250 2251 2252 2253 2254 2255 2256 2257 2258 2259 2260 2261 2262 2263 2264 2265 2266 2267 2268 2269 2270 2271 2272 2273 2274 2275 2276 2277 2278 2279 2280 2281 2282 2283 2284 2285 2286 2287 2288 2289 2290 2291 2292 2293 2294 2295 2296 2297 2298 2299 2300 2301 2302 2303 2304 2305 2306 2307 2308 2309 2310 2311 2312 2313 2314 2315 2316 2317 2318 2319 2320 2321 2322 2323 2324 2325 2326 2327 2328 2329 2330 2331 2332 2333 2334 2335 2336 2337 2338 2339 2340 2341 2342 2343 2344 2345 2346 2347 2348 2349 2350 2351 2352 2353 2354 2355 2356 2357 2358 2359 2360 2361 2362 2363 2364 2365 2366 2367 2368 2369 2370 2371 2372 2373 2374 2375 2376 2377 2378 2379 2380 2381 2382 2383 2384 2385 2386 2387 2388 2389 2390 2391 2392 2393 2394 2395 2396 2397 2398 2399 2400 2401 2402 2403 2404 2405 2406 2407 2408 2409 2410 2411 2412 2413 2414 2415 2416 2417 2418 2419 2420 2421 2422 2423 2424 2425 2426 2427 2428 2429 2430 2431 2432 2433 2434 2435 2436 2437 2438 2439 2440 2441 2442 2443 2444 2445 2446 2447 2448 2449 2450 2451 2452 2453 2454 2455 2456 2457 2458 2459 2460 2461 2462 2463 2464 2465 2466 2467 2468 2469 2470 2471 2472 2473 2474 2475 2476 2477 2478 2479 2480 2481 2482 2483 2484 2485 2486 2487 2488 2489 2490 2491 2492 2493 2494 2495 2496 2497 2498 2499 2500 2501 2502 2503 2504 2505 2506 2507 2508 2509 2510 2511 2512 2513 2514 2515 2516 2517 2518 2519 2520 2521 2522 2523 2524 2525 2526 2527 2528 2529 2530 2531 2532 2533 2534 2535 2536 2537 2538 2539 2540 2541 2542 2543 2544 2545 2546 2547 2548 2549 2550 2551 2552 2553 2554 2555 2556 2557 2558 2559 2560 2561 2562 2563 2564 2565 2566 2567 2568 2569 2570 2571 2572 2573 2574 2575 2576 2577 2578 2579 2580 2581 2582 2583 2584 2585 2586 2587 2588 2589 2590 2591 2592 2593 2594 2595 2596 2597 2598 2599 2600 2601 2602 2603 2604 2605 2606 2607 2608 2609 2610 2611 2612 2613 2614 2615 2616 2617 2618 2619 2620 2621 2622 2623 2624 2625 2626 2627 2628 2629 2630 2631 2632 2633 2634 2635 2636 2637 2638 2639 2640 2641 2642 2643 2644 2645 2646 2647 2648 2649 2650 2651 2652 2653 2654 2655 2656 2657 2658 2659 2660 2661 2662 2663 2664 2665 2666 2667 2668 2669 2670 2671 2672 2673 2674 2675 2676 2677 2678 2679 2680 2681 2682 2683 2684 2685 2686 2687 2688 2689 2690 2691 2692 2693 2694 2695 2696 2697 2698 2699 2700 2701 2702 2703 2704 2705 2706 2707 2708 2709 2710 2711 2712 2713 2714 2715 2716 2717 2718 2719 2720 2721 2722 2723 2724 2725 2726 2727 2728 2729 2730 2731 2732 2733 2734 2735 2736 2737 2738 2739 2740 2741 2742 2743 2744 2745 2746 2747 2748 2749 2750 2751 2752 2753 2754 2755 2756 2757 2758 2759 2760 2761 2762 2763 2764 2765 2766 2767 2768 2769 2770 2771 2772 2773 2774 2775 2776 2777 2778 2779 2780 2781 2782 2783 2784 2785 2786 2787 2788 2789 2790 2791 2792 2793 2794 2795 2796 2797 2798 2799 2800 2801 2802 2803 2804 2805 2806 2807 2808 2809 2810 2811 2812 2813 2814 2815 2816 2817 2818 2819 2820 2821 2822 2823 2824 2825 2826 2827 2828 2829 2830 2831 2832 2833 2834 2835 2836 2837 2838 2839 2840 2841 2842 2843 2844 2845 2846 2847 2848 2849 2850 2851 2852 2853 2854 2855 2856 2857 2858 2859 2860 2861 2862 2863 2864 2865 2866 2867 2868 2869 2870 2871 2872 2873 2874 2875 2876 2877 2878 2879 2880 2881 2882 2883 2884 2885 2886 2887 2888 2889 2890 2891 2892 2893 2894 2895 2896 2897 2898 2899 2900 2901 2902 2903 2904 2905 2906 2907 2908 2909 2910 2911 2912 2913 2914 2915 2916 2917 2918 2919 2920 2921 2922 2923 2924 2925 2926 2927 2928 2929 2930 2931 2932 2933 2934 2935 2936 2937 2938 2939 2940 2941 2942 2943 2944 2945 2946 2947 2948 2949 2950 2951 2952 2953 2954 2955 2956 2957 2958 2959 2960 2961 2962 2963 2964 2965 2966 2967 2968 2969 2970 2971 2972 2973 2974 2975 2976 2977 2978 2979 2980 2981 2982 2983 2984 2985 2986 2987 2988 2989 2990 2991 2992 2993 2994 2995 2996 2997 2998 2999 3000 3001 3002 3003 3004 3005 3006 3007 3008 3009 3010 3011 3012 3013 3014 3015 3016 3017 3018 3019 3020 3021 3022 3023 3024 3025 3026 3027 3028 3029 3030 3031 3032 3033 3034 3035 3036 3037 3038 3039 3040 3041 3042 3043 3044 3045 3046 3047 3048 3049 3050 3051 3052 3053 3054 3055 3056 3057 3058 3059 3060 3061 3062 3063 3064 3065 3066 3067 3068 3069 3070 3071 3072 3073 3074 3075 3076 3077 3078 3079 3080 3081 3082 3083 3084 3085 3086 3087 3088 3089 3090 3091 3092 3093 3094 3095 3096 3097 3098 3099 3100 3101 3102 3103 3104 3105 3106 3107 3108 3109 3110 3111 3112 3113 3114 3115 3116 3117 3118 3119 3120 3121 3122 3123 3124 3125 3126 3127 3128 3129 3130 3131 3132 3133 3134 3135 3136 3137 3138 3139 3140 3141 3142 3143 3144 3145 3146 3147 3148 3149 3150 3151 3152 3153 3154 3155 3156 3157 3158 3159 3160 3161 3162 3163 3164 3165 3166 3167 3168 3169 3170 3171 3172 3173 3174 3175 3176 3177 3178 3179 3180 3181 3182 3183 3184 3185 3186 3187 3188 3189 3190 3191 3192 3193 3194 3195 3196 3197 3198 3199 3200 3201 3202 3203 3204 3205 3206 3207 3208 3209 3210 3211 3212 3213 3214 3215 3216 3217 3218 3219 3220 3221 3222 3223 3224 3225 3226 3227 3228 3229 3230 3231 3232 3233 3234 3235 3236 3237 3238 3239 3240 3241 3242 3243 3244 3245 3246 3247 3248 3249 3250 3251 3252 3253 3254 3255 3256 3257 3258 3259 3260 3261 3262 3263 3264 3265 3266 3267 3268 3269 3270 3271 3272 3273 3274 3275 3276 3277 3278 3279 3280 3281 3282 3283 3284 3285 3286 3287 3288 3289 3290 3291 3292 3293 3294 3295 3296 3297 3298 3299 3300 3301 3302 3303 3304 3305 3306 3307 3308 3309 3310 3311 3312 3313 3314 3315 3316 3317 3318 3319 3320 3321 3322 3323 3324 3325 3326 3327 3328 3329 3330 3331 3332 3333 3334 3335 3336 3337 3338 3339 3340 3341 3342 3343 3344 3345 3346 3347 3348 3349 3350 3351 3352 3353 3354 3355 3356 3357 3358 3359 3360 3361 3362 3363 3364 3365 3366 3367 3368 3369 3370 3371 3372 3373 3374 3375 3376 3377 3378 3379 3380 3381 3382 3383 3384 3385 3386 3387 3388 3389 3390 3391 3392 3393 3394 3395 3396 3397 3398 3399 3400 3401 3402 3403 3404 3405 3406 3407 3408 3409 3410 3411 3412 3413 3414 3415 3416 3417 3418 3419 3420 3421 3422 3423 3424 3425 3426 3427 3428 3429 3430 3431 3432 3433 3434 3435 3436 3437 3438 3439 3440 3441 3442 3443 3444 3445 3446 3447 3448 3449 3450 3451 3452 3453 3454 3455 3456 3457 3458 3459 3460 3461 3462 3463 3464 3465 3466 3467 3468 3469 3470 3471 3472 3473 3474 3475 3476 3477 3478 3479 3480 3481 3482 3483 3484 3485 3486 3487 3488 3489 3490 3491 3492 3493 3494 3495 3496 3497 3498 3499 3500 3501 3502 3503 3504 3505 3506 3507 3508 3509 3510 3511 3512 3513 3514 3515 3516 3517 3518 3519 3520 3521 3522 3523 3524 3525 3526 3527 3528 3529 3530 3531 3532 3533 3534 3535 3536 3537 3538 3539 3540 3541 3542 3543 3544 3545 3546 3547 3548 3549 3550 3551 3552 3553 3554 3555 3556 3557 3558 3559 3560 3561 3562 3563 3564 3565 3566 3567 3568 3569 3570 3571 3572 3573 3574 3575 3576 3577 3578 3579 3580 3581 3582 3583 3584 3585 3586 3587 3588 3589 3590 3591 3592 3593 3594 3595 3596 3597 3598 3599 3600 3601 3602 3603 3604 3605 3606 3607 3608 3609 3610 3611 3612 3613 3614 3615 3616 3617 3618 3619 3620 3621 | # QZP-DKH EMSL Basis Set Exchange Library 6/9/14 1:08 PM
# Elements References
# -------- ----------
# H He Li Be B C N O F Ne Na Mg Al Si P S Cl Ar: F. E. Jorge, A. Canal Neto, G. G. Camiletti, and S. F. Machado, Contracted Gaussian basis sets for Douglas?Kroll?Hess calculations: Estimating scalar relativistic effects of some atomic and molecular properties, Journal of Chemical Physics 130, 064108 (2009).
# K Ca Sc Ti V Cr Mn Fe Co Ni Cu Zn Ga Ge As Se Br Kr Rb Sr Y Zr Nb Mo Tc Ru Rh Pd Ag Cd In Sn Sb Te I Xe: G. A. Ceolin, R. C. de Berrêdo, and F. E. Jorge, Gaussian basis sets of quadruple zeta quality for potassium through xenon: application in CCSD(T) atomic and molecular property calculations, Theoretical Chemistry Accounts 132, 1339 (2013).
#
basis "H_QZP-DKH" SPHERICAL
H S
114.56539174 0.0202297
17.14344486 0.1583825
3.80423282 0.8213877
H S
1.03752199 1.0000000
H S
0.32994305 1.0000000
H S
0.1138142 1.0000000
H P
2.8035900 1.0000000
H P
0.8816880 1.0000000
H P
0.2997440 1.0000000
H D
1.9234900 1.0000000
H D
0.6294740 1.0000000
H F
1.48884099 1.0000000
end
basis "He_QZP-DKH" SPHERICAL
He S
296.38399563 0.0211666
43.84258703 0.1636686
9.68573263 0.8151647
He S
2.59414394 1.0000000
He S
0.7531354 1.0000000
He S
0.22491496 1.0000000
He P
6.2279800 1.0000000
He P
1.8139810 1.0000000
He P
0.5694760 1.0000000
He D
4.0994800 1.0000000
He D
1.1397920 1.0000000
He F
2.44742999 1.0000000
end
basis "Li_QZP-DKH" SPHERICAL
Li S
5400.68589735 0.0018991
861.76754308 0.0113327
218.61101955 0.0493647
66.57415634 0.1972302
21.07384786 0.7401730
Li S
6.93471434 0.3415302
2.42448822 0.6584697
Li S
0.91838674 1.0000000
Li S
0.3745421 1.0000000
Li S
0.07807489 1.0000000
Li S
0.02902125 1.0000000
Li P
9.4814760 0.0123107
2.24036769 0.0701469
0.71593636 0.2067664
0.26271171 0.7107759
Li P
0.09640165 1.0000000
Li P
0.03847656 1.0000000
Li P
0.01626165 1.0000000
Li D
0.309486848 1.0000000
Li D
0.102256236 1.0000000
Li D
0.038628947 1.0000000
Li F
0.276855839 1.0000000
Li F
0.107900255 1.0000000
Li G
0.155799709 1.0000000
end
basis "Be_QZP-DKH" SPHERICAL
Be S
11081.84641376 -0.0023835
1775.8270006 -0.0103698
444.55456321 -0.0481442
131.90745386 -0.1967143
41.3628268 -0.7423880
Be S
13.71566977 0.3343028
4.88023308 0.6656971
Be S
1.88889812 1.0000000
Be S
0.78023196 1.0000000
Be S
0.18460998 1.0000000
Be S
0.06504246 1.0000000
Be P
31.7623146 0.0072219
7.63693323 0.0499438
2.3635483 0.2062863
0.79269124 0.7365478
Be P
0.28748284 1.0000000
Be P
0.11074806 1.0000000
Be P
0.04282454 1.0000000
Be D
0.6973400 1.0000000
Be D
0.2189170 1.0000000
Be D
0.0788820 1.0000000
Be F
0.5352400 1.0000000
Be F
0.1742800 1.0000000
Be G
0.3584300 1.0000000
end
basis "B_QZP-DKH" SPHERICAL
B S
15057.32106066 0.0006892
2403.4479364 0.0035787
592.38550429 0.0160587
174.58558028 0.0648339
55.43704678 0.2360206
18.6183777 0.6788187
B S
6.57248264 1.0000000
B S
2.3847007 1.0000000
B S
0.66203798 1.0000000
B S
0.27360058 1.0000000
B S
0.09340695 1.0000000
B P
52.72558406 0.0063866
12.32811662 0.0473735
3.71542201 0.2192122
1.25220134 0.7270274
B P
0.49382848 1.0000000
B P
0.2001563 1.0000000
B P
0.07143279 1.0000000
B D
1.01688333 1.0000000
B D
0.43925666 1.0000000
B D
0.17108833 1.0000000
B F
0.8942600 1.0000000
B F
0.3463210 1.0000000
B G
0.6545510 1.0000000
end
basis "C_QZP-DKH" SPHERICAL
C S
25535.64100566 0.0006468
3874.8856341 0.0033345
889.83914982 0.0160069
249.53489613 0.0664082
78.37665196 0.2383138
26.52461695 0.6752894
C S
9.46481133 1.0000000
C S
3.45700753 1.0000000
C S
0.92203194 1.0000000
C S
0.38287565 1.0000000
C S
0.13146357 1.0000000
C P
79.21495996 0.0061907
18.37494849 0.0476645
5.55857744 0.2229025
1.9048429 0.7232422
C P
0.73145146 1.0000000
C P
0.28576367 1.0000000
C P
0.10155377 1.0000000
C D
1.74162666 1.0000000
C D
0.68952943 1.0000000
C D
0.25867476 1.0000000
C F
1.4058000 1.0000000
C F
0.5166510 1.0000000
C G
1.0134700 1.0000000
end
basis "N_QZP-DKH" SPHERICAL
N S
33756.09280182 0.0007315
5171.54456387 0.0035201
1201.58270859 0.0162529
339.89996302 0.0664077
107.18829283 0.2378668
36.34285747 0.6752206
N S
13.0124189 1.0000000
N S
4.76935355 1.0000000
N S
1.26608685 1.0000000
N S
0.51561424 1.0000000
N S
0.17548216 1.0000000
N P
111.36093291 0.0060748
25.79833493 0.0475923
7.82929062 0.2253367
2.70129304 0.7209960
N P
1.02623864 1.0000000
N P
0.39312803 1.0000000
N P
0.13795767 1.0000000
N D
2.6737200 1.0000000
N D
1.0050355 1.0000000
N D
0.3660760 1.0000000
N F
2.0306010 1.0000000
N F
0.7213290 1.0000000
N G
1.4543700 1.0000000
end
basis "O_QZP-DKH" SPHERICAL
O S
44147.83229459 0.0008005
6765.02954553 0.0036605
1572.27028683 0.0164522
444.9790091 0.0665835
140.4452637 0.2378609
47.69826313 0.6746421
O S
17.15907213 1.0000000
O S
6.33918778 1.0000000
O S
1.74427248 1.0000000
O S
0.70880065 1.0000000
O S
0.23992974 1.0000000
O P
137.95232259 0.0063037
31.96710724 0.0492093
9.73144594 0.2322100
3.3775634 0.7122768
O P
1.27008334 1.0000000
O P
0.47167423 1.0000000
O P
0.15927889 1.0000000
O D
3.78520234 1.0000000
O D
1.36599065 1.0000000
O D
0.47681133 1.0000000
O F
2.6656900 1.0000000
O F
0.88935698 1.0000000
O G
1.91794008 1.0000000
end
basis "F_QZP-DKH" SPHERICAL
F S
55735.95982409 0.0008707
8543.68079426 0.0038112
1985.63391851 0.0166949
561.92926801 0.0668912
177.44305676 0.2381279
60.3602286 0.6736037
F S
21.79266972 1.0000000
F S
8.08688312 1.0000000
F S
2.24808494 1.0000000
F S
0.9099084 1.0000000
F S
0.30780163 1.0000000
F P
170.24080575 0.0064993
39.45428961 0.0507121
12.05744104 0.2376963
4.21340179 0.7050921
F P
1.58432336 1.0000000
F P
0.58444536 1.0000000
F P
0.19493884 1.0000000
F D
4.59567366 1.0000000
F D
1.63825833 1.0000000
F D
0.57420786 1.0000000
F F
3.5548300 1.0000000
F F
1.1778600 1.0000000
F G
2.4584300 1.0000000
end
basis "Ne_QZP-DKH" SPHERICAL
Ne S
69922.03113437 0.0009259
10640.81399898 0.0039351
2452.06599575 0.0169510
690.22655546 0.0674041
217.74966925 0.2387555
74.20647896 0.6720281
Ne S
26.89151172 1.0000000
Ne S
10.01978382 1.0000000
Ne S
2.80619223 1.0000000
Ne S
1.13103641 1.0000000
Ne S
0.38188932 1.0000000
Ne P
207.15692607 0.0066822
48.08163921 0.0519077
14.75885757 0.2419713
5.18464792 0.6994386
Ne P
1.96025404 1.0000000
Ne P
0.7252328 1.0000000
Ne P
0.23949343 1.0000000
Ne D
6.4350000 1.0000000
Ne D
2.2404209 1.0000000
Ne D
0.7596000 1.0000000
Ne F
4.5896400 1.0000000
Ne F
1.5282100 1.0000000
Ne G
3.1008000 1.0000000
end
basis "Na_QZP-DKH" SPHERICAL
Na S
94871.60121392 0.0036467
14615.65270614 0.0144690
3517.76343517 0.0549037
1045.84926241 0.2033917
338.64237449 0.7235886
Na S
115.75803273 0.3236807
42.2076173 0.6763192
Na S
16.50521544 1.0000000
Na S
6.74292301 1.0000000
Na S
2.33018444 1.0000000
Na S
0.8937335 1.0000000
Na S
0.3567372 1.0000000
Na S
0.06665744 1.0000000
Na S
0.0258154 1.0000000
Na P
250.18984258 0.0021312
66.48657183 0.0118012
24.1146611 0.0492336
8.74638087 0.1693914
3.25151161 0.3496490
1.20153511 0.4177934
Na P
0.44400476 1.0000000
Na P
0.16407363 1.0000000
Na P
0.06063033 1.0000000
Na P
0.02240480 1.0000000
Na P
0.00827927 1.0000000
Na D
0.048255925 1.0000000
Na D
0.200945227 1.0000000
Na D
0.110008852 1.0000000
Na F
0.103407613 1.0000000
Na F
0.224661281 1.0000000
Na G
0.202805758 1.0000000
end
basis "Mg_QZP-DKH" SPHERICAL
Mg S
99758.47868406 0.0038029
15044.04010697 0.0154151
3533.33105973 0.0596356
1050.67827966 0.2133324
351.24641765 0.7078137
Mg S
124.33167843 0.3366718
46.39572169 0.6633281
Mg S
18.98728849 1.0000000
Mg S
8.70232478 1.0000000
Mg S
2.74436367 1.0000000
Mg S
1.13837086 1.0000000
Mg S
0.50105589 1.0000000
Mg S
0.12411409 1.0000000
Mg S
0.04722861 1.0000000
Mg P
414.77813103 0.0014144
97.44433577 0.0111447
30.32893988 0.0548375
10.83260082 0.1774842
4.18472237 0.3488063
1.67223816 0.4063127
Mg P
0.68434651 1.0000000
Mg P
0.25072067 1.0000000
Mg P
0.10184345 1.0000000
Mg P
0.04374543 1.0000000
Mg P
0.01948153 1.0000000
Mg D
0.5024100 1.0000000
Mg D
0.1647570 1.0000000
Mg D
0.0598300 1.0000000
Mg F
0.4164400 1.0000000
Mg F
0.1324800 1.0000000
Mg G
0.1890200 1.0000000
end
basis "Al_QZP-DKH" SPHERICAL
Al S
129723.40900444 0.0042292
19397.0472058 0.0166744
4541.96673087 0.0619940
1362.39472818 0.2140388
460.80165540 0.7030634
Al S
164.04277276 0.3264866
61.46095883 0.6735133
Al S
25.10631046 1.0000000
Al S
11.10418729 1.0000000
Al S
3.50832056 1.0000000
Al S
1.44700068 1.0000000
Al S
0.60811909 1.0000000
Al S
0.18874525 1.0000000
Al S
0.06784606 1.0000000
Al P
824.44683347 0.0008649
202.13338555 0.0062587
66.36414466 0.0313619
24.37031175 0.1196581
9.5677739 0.3175480
3.91352352 0.5243081
Al P
1.65302834 1.0000000
Al P
0.71264131 1.0000000
Al P
0.2644241 1.0000000
Al P
0.10595955 1.0000000
Al P
0.04050719 1.0000000
Al D
0.09172533 1.0000000
Al D
0.42866666 1.0000000
Al D
0.22371833 1.0000000
Al F
0.1862700 1.0000000
Al F
0.4278130 1.0000000
Al G
0.3491410 1.0000000
end
basis "Si_QZP-DKH" SPHERICAL
Si S
176215.85131732 0.0045626
26471.54218954 0.0172083
6189.54811648 0.0616345
1840.70550356 0.2113352
614.59391512 0.7052592
Si S
216.24863788 0.3159332
80.41523061 0.6840667
Si S
32.55756321 1.0000000
Si S
14.04922152 1.0000000
Si S
4.33057743 1.0000000
Si S
1.77883439 1.0000000
Si S
0.70737463 1.0000000
Si S
0.25842697 1.0000000
Si S
0.09247057 1.0000000
Si P
1218.53846759 0.0006663
288.65048248 0.0050895
91.44147264 0.0275484
32.81428319 0.1110822
12.75117034 0.3116217
5.21459776 0.5439916
Si P
2.21559758 1.0000000
Si P
0.96491358 1.0000000
Si P
0.3669534 1.0000000
Si P
0.14805353 1.0000000
Si P
0.05707829 1.0000000
Si D
0.12374666 1.0000000
Si D
0.59450943 1.0000000
Si D
0.29245476 1.0000000
Si F
0.2433000 1.0000000
Si F
0.5697110 1.0000000
Si G
0.4711000 1.0000000
end
basis "P_QZP-DKH" SPHERICAL
P S
216397.82570244 0.0050271
32605.09292044 0.0184039
7664.82500246 0.0634433
2292.34193943 0.2119005
768.48785783 0.7012250
P S
271.09457271 0.3096071
100.98096019 0.6903928
P S
40.75736396 1.0000000
P S
17.35136514 1.0000000
P S
5.43733275 1.0000000
P S
2.30628191 1.0000000
P S
0.9635101 1.0000000
P S
0.33645843 1.0000000
P S
0.11990735 1.0000000
P P
1518.52178977 0.0006420
360.67435609 0.0047732
114.82705423 0.0258225
41.35375021 0.1057919
16.09695729 0.3065800
6.60240268 0.5563901
P P
2.82105739 1.0000000
P P
1.23910355 1.0000000
P P
0.48066204 1.0000000
P P
0.19554441 1.0000000
P P
0.07581816 1.0000000
P D
0.1628400 1.0000000
P D
0.8042855 1.0000000
P D
0.3813160 1.0000000
P F
0.3097010 1.0000000
P F
0.7321790 1.0000000
P G
0.6130300 1.0000000
end
basis "S_QZP-DKH" SPHERICAL
S S
251373.75793279 0.0053612
37750.63555769 0.0194013
8806.11787722 0.0660721
2632.06692716 0.2151371
892.12673946 0.6940280
S S
317.6990552 0.3074126
118.71899897 0.6925873
S S
47.94957659 1.0000000
S S
20.3758607 1.0000000
S S
6.34052137 1.0000000
S S
2.69750286 1.0000000
S S
1.08901911 1.0000000
S S
0.41903188 1.0000000
S S
0.14944546 1.0000000
S P
1752.78185715 0.0006464
415.54966952 0.0047506
131.98874869 0.0257677
47.49200543 0.1058886
18.48687604 0.3073090
7.5838037 0.5556373
S P
3.24902393 1.0000000
S P
1.42952715 1.0000000
S P
0.56994531 1.0000000
S P
0.22914489 1.0000000
S P
0.0870482 1.0000000
S D
0.20509134 1.0000000
S D
1.06622065 1.0000000
S D
0.49257133 1.0000000
S F
0.3542700 1.0000000
S F
0.88266698 1.0000000
S G
0.72606508 1.0000000
end
basis "Cl_QZP-DKH" SPHERICAL
Cl S
348885.0892878 0.0061154
51762.31967392 0.0217299
11985.50127725 0.0709215
3621.61633403 0.2172184
1250.4688675 0.6840145
Cl S
446.07229006 0.2898061
164.50216681 0.7101938
Cl S
64.59549732 1.0000000
Cl S
26.32972522 1.0000000
Cl S
7.99425281 1.0000000
Cl S
3.53388994 1.0000000
Cl S
1.53242757 1.0000000
Cl S
0.52713802 1.0000000
Cl S
0.18659624 1.0000000
Cl P
1960.85895168 0.0007196
481.90436441 0.0047770
160.82751993 0.0239420
59.67490074 0.0979536
23.39844061 0.2982288
9.57633625 0.5743786
Cl P
4.07948443 1.0000000
Cl P
1.7869803 1.0000000
Cl P
0.70946527 1.0000000
Cl P
0.28222949 1.0000000
Cl P
0.1060451 1.0000000
Cl D
0.25192866 1.0000000
Cl D
1.34771833 1.0000000
Cl D
0.60989786 1.0000000
Cl F
0.4411500 1.0000000
Cl F
1.0879700 1.0000000
Cl G
0.8800600 1.0000000
end
basis "Ar_QZP-DKH" SPHERICAL
Ar S
360155.04628199 0.0055622
53234.97836023 0.0197799
12153.55013735 0.0662172
3527.65070309 0.2160699
1170.50751168 0.6923705
Ar S
416.43997303 0.3075138
157.03913416 0.6924861
Ar S
63.67185956 1.0000000
Ar S
26.90726266 1.0000000
Ar S
8.59253091 1.0000000
Ar S
3.75985178 1.0000000
Ar S
1.54584954 1.0000000
Ar S
0.60135631 1.0000000
Ar S
0.21306255 1.0000000
Ar P
1610.4219968 0.0010553
394.24553061 0.0071238
132.3929622 0.0335324
50.8773657 0.1203717
20.92775754 0.3135305
8.92655737 0.5243859
Ar P
3.94047465 1.0000000
Ar P
1.78904991 1.0000000
Ar P
0.72894503 1.0000000
Ar P
0.30009745 1.0000000
Ar P
0.11603048 1.0000000
Ar D
0.2932810 1.0000000
Ar D
1.7374409 1.0000000
Ar D
0.7464200 1.0000000
Ar F
0.5957400 1.0000000
Ar F
1.4277900 1.0000000
Ar G
1.0539400 1.0000000
end
basis "K_QZP-DKH" SPHERICAL
K S
502601.46805973 0.0010500
77029.42847634 0.0034007
18313.23433406 0.0104161
5597.06775179 0.0298578
2026.41879589 0.0824579
780.57670159 0.2352439
299.2952887 0.6375735
K S
116.42194564 0.4883892
46.99119604 0.5116107
K S
19.03931858 1.0000000
K S
7.69562497 1.0000000
K S
3.27142695 1.0000000
K S
0.9969854 1.0000000
K S
0.45596585 1.0000000
K S
0.19485542 1.0000000
K S
0.04536663 1.0000000
K S
0.0190348 1.0000000
K P
2778.07853771 0.0005120
682.45402977 0.0031944
238.12816942 0.0138690
98.41813042 0.0475787
42.95346355 0.1422392
19.04725562 0.3209714
8.56636422 0.4716353
K P
0.78980328 0.5081175
0.3485615 0.4918824
K P
3.93408153 1.0000000
K P
1.74026916 1.0000000
K P
0.14545424 1.0000000
K P
0.04248475 1.0000000
K P
0.01650158 1.0000000
K D
2.3932200 1.0000000
K D
0.5569152 1.0000000
K D
0.2202880 1.0000000
K F
0.9039300 1.0000000
K F
0.4513651 1.0000000
K G
0.8027375 1.0000000
end
basis "Ca_QZP-DKH" SPHERICAL
Ca S
423634.36816754 0.0013095
66550.09939562 0.0041334
16491.48917533 0.0120982
5302.33407141 0.0328029
2010.69608551 0.0860891
801.32240036 0.2376058
314.79393951 0.6259607
Ca S
124.54292456 -0.4942242
50.7732520 -0.5057757
Ca S
20.47631876 1.0000000
Ca S
8.5708047 1.0000000
Ca S
3.71369668 1.0000000
Ca S
1.18713826 1.0000000
Ca S
0.56169972 1.0000000
Ca S
0.25544394 1.0000000
Ca S
0.07246560 1.0000000
Ca S
0.02784556 1.0000000
Ca P
3790.56517971 0.0008743
933.39026785 0.0051595
322.51098455 0.0232832
131.30017354 0.0828350
56.81731291 0.2596149
25.08909854 0.6282329
Ca P
11.22705346 -0.5371474
5.12716685 -0.4628525
Ca P
1.04815808 0.5069187
0.46533246 0.4930812
Ca P
2.29858059 1.0000000
Ca P
0.19200559 1.0000000
Ca P
0.05052089 1.0000000
Ca P
0.02110224 1.0000000
Ca D
1.7805420 1.0000000
Ca D
0.1580201 1.0000000
Ca D
0.0733202 1.0000000
Ca F
0.17901878 1.0000000
Ca F
0.07160751 1.0000000
Ca G
0.1551900 1.0000000
end
basis "Sc_QZP-DKH" SPHERICAL
Sc S
522379.26470047 0.0032621
80375.22728546 0.0102373
19347.31001313 0.0309639
6058.21591464 0.0837802
2232.87883997 0.2270192
863.28480708 0.6447370
Sc S
335.61734385 0.3504894
133.95995108 0.6495105
Sc S
1.4284076 -0.3416789
0.70731772 -0.6583210
Sc S
55.55940374 1.0000000
Sc S
22.98851808 1.0000000
Sc S
9.78183279 1.0000000
Sc S
4.29674035 1.0000000
Sc S
0.33409709 1.0000000
Sc S
0.07913081 1.0000000
Sc S
0.03024907 1.0000000
Sc P
4796.28874039 0.0003789
1160.6179422 0.0022415
391.02686598 0.0105680
153.90686826 0.0402048
65.14326158 0.1281027
28.60506386 0.3118857
12.85825522 0.5066179
Sc P
1.21852706 0.5090421
0.53952323 0.4909578
Sc P
5.91473372 1.0000000
Sc P
2.6768697 1.0000000
Sc P
0.22150709 1.0000000
Sc P
0.10870195 1.0000000
Sc P
0.04915110 1.0000000
Sc D
42.98491138 0.0138002
12.42775703 0.0843177
4.34994067 0.2903718
1.69203856 0.6115101
Sc D
0.66842424 1.0000000
Sc D
0.25892595 1.0000000
Sc D
0.09306612 1.0000000
Sc F
1.44963636 1.0000000
Sc F
0.38839697 1.0000000
Sc F
0.13949387 1.0000000
Sc G
0.44578715 1.0000000
Sc G
0.1683626 1.0000000
Sc H
0.26476117 1.0000000
end
basis "Ti_QZP-DKH" SPHERICAL
Ti S
671943.48590126 0.0010823
109374.5265337 0.0032164
25921.72493593 0.0099440
7505.68519257 0.0301833
2506.40135959 0.0888144
918.95833687 0.2506752
355.43892785 0.6160840
Ti S
1.55683238 -0.3825630
0.75669736 -0.6174369
Ti S
143.08192734 1.0000000
Ti S
59.67388225 1.0000000
Ti S
24.49957347 1.0000000
Ti S
10.64168937 1.0000000
Ti S
4.71623753 1.0000000
Ti S
0.36349518 1.0000000
Ti S
0.08519602 1.0000000
Ti S
0.0320861 1.0000000
Ti P
7709.86120886 0.0001938
1781.73502797 0.0012118
520.54132272 0.0076439
172.28280417 0.0387560
63.35061159 0.1424023
25.32567252 0.3416946
10.70426407 0.4680973
Ti P
0.81631681 0.7123443
0.34501095 0.2876556
Ti P
4.72288119 1.0000000
Ti P
1.93095649 1.0000000
Ti P
0.11095699 1.0000000
Ti P
0.04652053 1.0000000
Ti P
0.02155312 1.0000000
Ti D
40.46733765 0.0195497
12.49176958 0.0985788
4.76372661 0.2946502
1.97004682 0.5872212
Ti D
0.80537091 1.0000000
Ti D
0.31786595 1.0000000
Ti D
0.11565987 1.0000000
Ti F
2.22034769 1.0000000
Ti F
0.5911078 1.0000000
Ti F
0.18724764 1.0000000
Ti G
1.01460858 1.0000000
Ti G
0.27152978 1.0000000
Ti H
0.36385878 1.0000000
end
basis "V_QZP-DKH" SPHERICAL
V S
559895.80987551 0.0014365
86600.23174381 0.0044369
21506.74439757 0.0125219
6822.02600894 0.0341833
2514.81796171 0.0896216
990.47556353 0.2434321
390.80736724 0.6143674
V S
1.66931423 -0.4309816
0.74810449 -0.5690183
V S
155.08812133 1.0000000
V S
62.87500591 1.0000000
V S
23.51418065 1.0000000
V S
10.80738982 1.0000000
V S
4.86536136 1.0000000
V S
0.32354254 1.0000000
V S
0.09725179 1.0000000
V S
0.03556075 1.0000000
V P
5803.34084746 0.0009219
1423.55299598 0.0049891
493.4213759 0.0218531
203.51523332 0.0762603
88.47080104 0.2491164
38.8023980 0.6468591
V P
17.23790219 -0.5218148
7.8345514 -0.4781851
V P
1.60137225 0.5197934
0.70713311 0.4802065
V P
3.51593935 1.0000000
V P
0.29027818 1.0000000
V P
0.09495633 1.0000000
V P
0.03205313 1.0000000
V D
62.81274939 0.0122198
18.22638504 0.0805178
6.43518788 0.2882044
2.52689569 0.6190579
V D
1.01376556 1.0000000
V D
0.39887428 1.0000000
V D
0.14483086 1.0000000
V F
3.02282409 1.0000000
V F
0.84550365 1.0000000
V F
0.25290582 1.0000000
V G
1.81605160 1.0000000
V G
0.42216976 1.0000000
V H
0.53820800 1.0000000
end
basis "Cr_QZP-DKH" SPHERICAL
Cr S
610839.76782214 0.0039052
95856.56677459 0.0116870
23663.08184425 0.0336775
7474.31772848 0.0893341
2755.41299119 0.2334266
1087.15499866 0.6279693
Cr S
428.58885623 0.3493755
169.84666018 0.6506244
Cr S
11.85592917 -0.5448456
5.34314115 -0.4551543
Cr S
68.81146128 1.0000000
Cr S
25.71632359 1.0000000
Cr S
1.84268817 1.0000000
Cr S
0.80572948 1.0000000
Cr S
0.32935411 1.0000000
Cr S
0.09587082 1.0000000
Cr S
0.0348220 1.0000000
Cr P
5750.7618904 0.0003401
1394.4022480 0.0019101
477.87081933 0.0083586
194.78526094 0.0296168
84.5765566 0.0923502
37.43309841 0.2251135
16.86031349 0.3583758
7.78083579 0.2839345
Cr P
3.49112434 1.0000000
Cr P
1.60189789 1.0000000
Cr P
0.71179051 1.0000000
Cr P
0.2918677 1.0000000
Cr P
0.08414478 1.0000000
Cr P
0.02970144 1.0000000
Cr D
58.29286978 0.0147761
16.80718337 0.0922844
5.91968919 0.3074844
2.30030796 0.5854550
Cr D
0.89918296 1.0000000
Cr D
0.33756502 1.0000000
Cr D
0.11610785 1.0000000
Cr F
4.19430505 1.0000000
Cr F
1.25508281 1.0000000
Cr F
0.36833758 1.0000000
Cr G
2.91599428 1.0000000
Cr G
0.80477386 1.0000000
Cr H
1.82994706 1.0000000
end
basis "Mn_QZP-DKH" SPHERICAL
Mn S
745841.93643660 0.0013893
113937.69164668 0.0043075
27162.74449258 0.0124860
8302.6929111 0.0340628
2981.19315087 0.0903298
1150.72531308 0.2448543
450.02401626 0.6125698
Mn S
11.73338242 0.6313032
5.34958245 0.3686967
Mn S
178.08551103 1.0000000
Mn S
71.76591316 1.0000000
Mn S
25.11101338 1.0000000
Mn S
1.99866908 1.0000000
Mn S
0.85074219 1.0000000
Mn S
0.30540888 1.0000000
Mn S
0.11899355 1.0000000
Mn S
0.04137262 1.0000000
Mn P
7430.42080552 0.0025779
1826.08657918 0.0130204
631.31150139 0.0576894
253.81967907 0.2128719
107.61470524 0.7138402
Mn P
46.99543274 -0.2325000
21.06003289 -0.4030411
9.6901725 -0.3644588
Mn P
2.0109733 0.5311808
0.88655802 0.4688191
Mn P
4.41762404 1.0000000
Mn P
0.36315473 1.0000000
Mn P
0.11034656 1.0000000
Mn P
0.03541863 1.0000000
Mn D
53.14329841 0.0229346
8.14562707 0.2100764
3.20367752 0.2928882
1.36057342 0.4741006
Mn D
0.50426349 1.0000000
Mn D
0.18960559 1.0000000
Mn D
0.0691822 1.0000000
Mn F
4.74749382 1.0000000
Mn F
1.40300058 1.0000000
Mn F
0.40979291 1.0000000
Mn G
2.95010956 1.0000000
Mn G
0.71569319 1.0000000
Mn H
2.11939028 1.0000000
end
basis "Fe_QZP-DKH" SPHERICAL
Fe S
731708.48260622 0.0015681
114426.68811257 0.0047133
27918.20206429 0.0133032
8719.2339040 0.0352683
3201.73831213 0.0901594
1254.05493695 0.2437735
490.97792022 0.6112139
Fe S
2.19725935 -0.4752820
0.95463781 -0.5247179
Fe S
194.44958658 1.0000000
Fe S
78.90301805 1.0000000
Fe S
28.78728706 1.0000000
Fe S
13.66118933 1.0000000
Fe S
6.26318646 1.0000000
Fe S
0.39137703 1.0000000
Fe S
0.10998881 1.0000000
Fe S
0.03842736 1.0000000
Fe P
7826.29968188 0.0028592
1909.9834695 0.0144934
661.59066064 0.0619616
273.92953565 0.2129153
118.98176669 0.7077704
Fe P
52.09818243 -0.2306100
23.23472506 -0.4045576
10.64423981 -0.3648322
Fe P
2.20153844 0.5300790
0.96209981 0.4699209
Fe P
4.82816097 1.0000000
Fe P
0.38747974 1.0000000
Fe P
0.12562229 1.0000000
Fe P
0.03614892 1.0000000
Fe D
82.99436295 0.0133977
24.4084458 0.0866752
8.86707504 0.2962307
3.55296127 0.6036963
Fe D
1.41261957 1.0000000
Fe D
0.5192081 1.0000000
Fe D
0.16589825 1.0000000
Fe F
5.36138051 1.0000000
Fe F
1.64445029 1.0000000
Fe F
0.48047748 1.0000000
Fe G
3.86048815 1.0000000
Fe G
1.08359034 1.0000000
Fe H
2.42051017 1.0000000
end
basis "Co_QZP-DKH" SPHERICAL
Co S
764355.57617579 0.0042778
119994.36551016 0.0125973
29477.75805825 0.0354171
9271.98698367 0.0917135
3416.45567199 0.2332156
1342.64071632 0.6227784
Co S
527.96791946 0.3530384
209.10192254 0.6469615
Co S
14.19909089 0.5947364
6.54887721 0.4052635
Co S
84.35091149 1.0000000
Co S
29.6272378 1.0000000
Co S
2.27424827 1.0000000
Co S
0.96129869 1.0000000
Co S
0.03524932 1.0000000
Co S
0.37788379 1.0000000
Co S
0.09953514 1.0000000
Co P
8437.21269379 0.0030236
2064.97514085 0.0149465
716.73026612 0.0632976
297.88770278 0.2139921
130.39183031 0.7047399
Co P
57.28526441 -0.2290007
25.53066422 -0.4054918
11.67860655 -0.3655073
Co P
2.41957216 0.5305204
1.06012328 0.4694795
Co P
5.28838439 1.0000000
Co P
0.42714461 1.0000000
Co P
0.13665109 1.0000000
Co P
0.037100363 1.0000000
Co D
92.02859557 0.0132494
26.85250319 0.0878211
9.71415658 0.3007081
3.89332785 0.5982213
Co D
1.55488239 1.0000000
Co D
0.57440934 1.0000000
Co D
0.18377435 1.0000000
Co F
6.09545762 1.0000000
Co F
1.88536083 1.0000000
Co F
0.55169089 1.0000000
Co G
4.59521636 1.0000000
Co G
1.30589179 1.0000000
Co H
2.80719479 1.0000000
end
basis "Ni_QZP-DKH" SPHERICAL
Ni S
838371.63189714 0.0017152
131135.16446667 0.0050758
32111.47666786 0.0140237
10063.34840055 0.0363811
3696.85448395 0.0917018
1450.29134031 0.2434927
569.22927595 0.6076093
Ni S
15.21304649 -0.6336243
7.03728314 -0.3663756
Ni S
225.06197219 1.0000000
Ni S
90.67715888 1.0000000
Ni S
31.60539723 1.0000000
Ni S
2.45897092 1.0000000
Ni S
1.03363615 1.0000000
Ni S
0.40299452 1.0000000
Ni S
0.10310477 1.0000000
Ni S
0.03609939 1.0000000
Ni P
9044.69545776 0.0005082
2217.53361496 0.0025061
771.39109739 0.0102877
321.00311639 0.0352306
140.38687994 0.1148614
61.6779111 0.3044720
27.52981334 0.5321338
Ni P
2.6167798 0.5262978
1.14856516 0.4737021
Ni P
12.6173932 1.0000000
Ni P
5.71237292 1.0000000
Ni P
0.46324001 1.0000000
Ni P
0.10980873 1.0000000
Ni P
0.03389965 1.0000000
Ni D
101.17257503 0.0132015
29.52826363 0.0882222
10.69178358 0.3026205
4.28299609 0.5959557
Ni D
1.70981346 1.0000000
Ni D
0.63218485 1.0000000
Ni D
0.20247862 1.0000000
Ni F
6.92371505 1.0000000
Ni F
2.15738954 1.0000000
Ni F
0.63208149 1.0000000
Ni G
5.30257716 1.0000000
Ni G
1.5217038 1.0000000
Ni H
3.23283677 1.0000000
end
basis "Cu_QZP-DKH" SPHERICAL
Cu S
1198121.85039344 0.0015576
188486.03388265 0.0045179
45334.66376062 0.0124999
13799.82127267 0.0325653
4883.85845987 0.0850560
1810.41760325 0.2415549
678.66140645 0.6222481
Cu S
109.79280579 -0.8051164
45.51574173 -0.1948835
Cu S
265.25141185 1.0000000
Cu S
22.32958033 1.0000000
Cu S
10.79181794 1.0000000
Cu S
5.19820324 1.0000000
Cu S
2.22171839 1.0000000
Cu S
0.8931600 1.0000000
Cu S
0.11197384 1.0000000
Cu S
0.04005941 1.0000000
Cu P
9345.16947275 0.0005380
2284.60566881 0.0026337
797.25511109 0.0106323
332.18232103 0.0364826
144.59828784 0.1189030
63.41102049 0.3091757
28.35584223 0.5216341
Cu P
2.67793092 0.5452796
1.18080102 0.4547203
Cu P
13.02656609 1.0000000
Cu P
5.85323075 1.0000000
Cu P
0.47902678 1.0000000
Cu P
0.16333603 1.0000000
Cu P
0.042745343 1.0000000
Cu D
97.85597291 0.0147730
28.45781107 0.0959343
10.20600535 0.3165424
4.00991529 0.5727500
Cu D
1.57198363 1.0000000
Cu D
0.58336631 1.0000000
Cu D
0.19316091 1.0000000
Cu F
7.79058681 1.0000000
Cu F
2.43269824 1.0000000
Cu F
0.71166657 1.0000000
Cu G
6.13805334 1.0000000
Cu G
1.78042017 1.0000000
Cu H
3.65989525 1.0000000
end
basis "Zn_QZP-DKH" SPHERICAL
Zn S
1287673.96746883 0.0016288
203144.73158552 0.0046656
48919.91062709 0.0129125
14846.13506311 0.0332571
5247.36170939 0.0862337
1951.97886222 0.2411144
733.79871748 0.6201875
Zn S
118.39290857 -0.8075515
49.02862689 -0.1924484
Zn S
286.73160699 1.0000000
Zn S
23.60315206 1.0000000
Zn S
11.31356963 1.0000000
Zn S
5.3684413 1.0000000
Zn S
2.38319834 1.0000000
Zn S
0.99167185 1.0000000
Zn S
0.14988912 1.0000000
Zn S
0.05173019 1.0000000
Zn P
10425.01104735 0.0033507
2549.9271935 0.0157136
886.75681087 0.0643424
370.11711648 0.2145335
162.25902624 0.7020596
Zn P
71.44767075 -0.2339899
31.98829125 -0.4085378
14.69805758 -0.3574722
Zn P
3.04748238 0.5420154
1.35067257 0.4579845
Zn P
6.64282402 1.0000000
Zn P
0.55390413 1.0000000
Zn P
0.15054085 1.0000000
Zn P
0.043180283 1.0000000
Zn D
121.16579317 0.0129432
35.41514514 0.0879262
12.79289924 0.3061187
5.09382978 0.5930118
Zn D
2.04538947 1.0000000
Zn D
0.78897304 1.0000000
Zn D
0.27504094 1.0000000
Zn F
8.83196024 1.0000000
Zn F
2.80786759 1.0000000
Zn F
0.84189057 1.0000000
Zn G
7.10010687 1.0000000
Zn G
2.09609018 1.0000000
Zn H
4.43693816 1.0000000
end
basis "Ga_QZP-DKH" SPHERICAL
Ga S
1298695.83214988 0.0048563
200788.38445919 0.0140560
48285.74608337 0.0386222
14780.05084753 0.0974545
5371.50798106 0.2354196
2119.18558011 0.6095912
Ga S
829.10544236 0.3376030
324.98315635 0.6623969
Ga S
22.84333585 -0.5310063
10.16141481 -0.4689936
Ga S
131.50504969 1.0000000
Ga S
53.42073177 1.0000000
Ga S
3.49354328 1.0000000
Ga S
1.52893833 1.0000000
Ga S
0.62938773 1.0000000
Ga S
0.20380967 1.0000000
Ga S
0.07119027 1.0000000
Ga P
7881.79777224 0.0029992
1991.33734901 0.0139691
715.4575141 0.0555600
285.69964443 0.2162200
115.90116624 0.7112514
Ga P
48.52419439 -0.4560605
21.1440597 -0.5439394
Ga P
4.13676571 -0.4385915
1.80182905 -0.4279662
0.78521157 -0.1334422
Ga P
9.42414316 1.0000000
Ga P
0.31754128 1.0000000
Ga P
0.1183740 1.0000000
Ga P
0.04210613 1.0000000
Ga D
145.00559148 0.0117580
42.57077667 0.0823432
15.48786932 0.2978965
6.23132603 0.6080022
Ga D
2.54765972 1.0000000
Ga D
1.01237363 1.0000000
Ga D
0.30677989 1.0000000
Ga F
10.35859312 1.0000000
Ga F
3.30509595 1.0000000
Ga F
1.00128513 1.0000000
Ga G
8.11531575 1.0000000
Ga G
2.43154749 1.0000000
Ga H
5.21692573 1.0000000
end
basis "Ge_QZP-DKH" SPHERICAL
Ge S
1428331.41235193 0.0020180
222136.0457463 0.0058081
53310.33840171 0.0158034
16279.00951174 0.0395504
5956.79451408 0.0928662
2374.50985191 0.2364070
935.75967668 0.6075465
Ge S
151.85765298 0.7675679
64.90220592 0.2324320
Ge S
369.85702488 1.0000000
Ge S
25.99090938 1.0000000
Ge S
11.50436464 1.0000000
Ge S
3.97606319 1.0000000
Ge S
1.80823543 1.0000000
Ge S
0.79400365 1.0000000
Ge S
0.25523951 1.0000000
Ge S
0.09096514 1.0000000
Ge P
8707.26124191 0.0006787
2181.97443925 0.0031222
785.86071668 0.0120989
318.41196863 0.0458418
130.61144595 0.1512146
55.03904871 0.3500973
24.11275851 0.4369460
Ge P
4.75450143 -0.5061534
2.08419008 -0.4938465
Ge P
10.86843257 1.0000000
Ge P
0.91649452 1.0000000
Ge P
0.37338949 1.0000000
Ge P
0.14798203 1.0000000
Ge P
0.05580083 1.0000000
Ge D
168.67269253 0.0109889
49.71847065 0.0785503
18.2070202 0.2917185
7.38773192 0.6187422
Ge D
3.06219464 1.0000000
Ge D
1.24311634 1.0000000
Ge D
0.19732005 1.0000000
Ge F
11.62631024 1.0000000
Ge F
3.78871689 1.0000000
Ge F
1.1772721 1.0000000
Ge G
9.05036738 1.0000000
Ge G
2.73667975 1.0000000
Ge H
6.25679303 1.0000000
end
basis "As_QZP-DKH" SPHERICAL
As S
1716177.01305992 0.0020012
271584.7419535 0.0056130
65413.66076797 0.0151943
19582.47014536 0.0388376
6912.71789635 0.0940513
2683.27784554 0.2386628
1053.14611886 0.6056394
As S
173.71581347 0.7283770
75.9175561 0.2716229
As S
418.61196114 1.0000000
As S
29.14238395 1.0000000
As S
12.90140705 1.0000000
As S
4.51768445 1.0000000
As S
2.12614937 1.0000000
As S
0.9632715 1.0000000
As S
0.31045504 1.0000000
As S
0.11217054 1.0000000
As P
9635.13525688 0.0006912
2398.53646471 0.0031591
862.02485402 0.0119825
353.03533103 0.0444325
146.4442637 0.1456814
62.18855524 0.3453903
27.42395581 0.4486625
As P
5.45819368 -0.4896451
2.41452693 -0.5103548
As P
12.48556771 1.0000000
As P
1.07587087 1.0000000
As P
0.44568682 1.0000000
As P
0.18176994 1.0000000
As P
0.07052522 1.0000000
As D
193.02875917 0.0103965
57.03900463 0.0755508
20.98852482 0.2868974
8.56796225 0.6271552
As D
3.58907268 1.0000000
As D
1.48198501 1.0000000
As D
0.26945182 1.0000000
As F
12.3678224 1.0000000
As F
4.00163389 1.0000000
As F
1.21181114 1.0000000
As G
10.01660511 1.0000000
As G
3.03889169 1.0000000
As H
7.20413237 1.0000000
end
basis "Se_QZP-DKH" SPHERICAL
Se S
2015991.27464577 0.0053709
319942.80174378 0.0147845
76996.18440198 0.0401149
22912.93627954 0.1010181
8068.37770527 0.2403577
3149.28809031 0.5983536
Se S
1241.78358941 0.3267123
494.37486464 0.6732876
Se S
205.63746625 0.6810897
90.0485096 0.3189102
Se S
33.01979722 1.0000000
Se S
14.65147888 1.0000000
Se S
5.28729276 1.0000000
Se S
2.58108525 1.0000000
Se S
1.1951145 1.0000000
Se S
0.37130084 1.0000000
Se S
0.13497635 1.0000000
Se P
10434.13729364 0.0007083
2595.11468316 0.0031591
933.79476536 0.0118695
383.9755406 0.0435527
159.55751622 0.1434512
67.75332234 0.3440520
29.86949303 0.4532068
Se P
5.93935851 -0.4884354
2.63411904 -0.5115645
Se P
13.60295522 1.0000000
Se P
1.17291804 1.0000000
Se P
0.49678013 1.0000000
Se P
0.20083001 1.0000000
Se P
0.07684892 1.0000000
Se D
217.69779484 0.0099801
64.49563172 0.0732903
23.84904162 0.2829654
9.7915055 0.6337641
Se D
4.13808644 1.0000000
Se D
1.73216503 1.0000000
Se D
0.31493910 1.0000000
Se F
11.20457542 1.0000000
Se F
3.37455764 1.0000000
Se F
0.75327766 1.0000000
Se G
10.74346368 1.0000000
Se G
3.1970828 1.0000000
Se H
8.46499684 1.0000000
end
basis "Br_QZP-DKH" SPHERICAL
Br S
2329484.35354656 -0.0060922
371432.1159543 -0.0152487
89986.59833767 -0.0420504
26870.5723191 -0.1026044
9460.70428706 -0.2437263
3707.64391472 -0.5902777
Br S
1469.4972467 0.3193056
585.11428474 0.6806943
Br S
242.34214779 0.6395063
104.8951208 0.3604936
Br S
37.22805803 1.0000000
Br S
16.69655768 1.0000000
Br S
6.49396884 1.0000000
Br S
3.16231364 1.0000000
Br S
1.4550506 1.0000000
Br S
0.43718409 1.0000000
Br S
0.15966359 1.0000000
Br P
11360.2672519 0.0007198
2815.59115890 0.0031913
1010.37454429 0.0118104
416.62865112 0.0430150
173.9856566 0.1408333
74.14875404 0.3418373
32.77967357 0.4585927
Br P
6.54130875 -0.4823715
2.91704958 -0.5176284
Br P
14.9743130 1.0000000
Br P
1.3042278 1.0000000
Br P
0.56686278 1.0000000
Br P
0.23116139 1.0000000
Br P
0.0890900 1.0000000
Br D
242.8128976 0.0096544
72.0815958 0.0714719
26.75801058 0.2798533
11.0353965 0.6390203
Br D
4.69749726 1.0000000
Br D
1.9888282 1.0000000
Br D
0.36160513 1.0000000
Br F
11.97051996 1.0000000
Br F
3.60342506 1.0000000
Br F
0.75044686 1.0000000
Br G
11.48436016 1.0000000
Br G
3.33832677 1.0000000
Br H
9.57795878 1.0000000
end
basis "Kr_QZP-DKH" SPHERICAL
Kr S
2653676.39131574 0.0010493
423195.86675987 0.0028343
102661.34184817 0.0075077
30672.20723159 0.0182810
10780.38925442 0.0429401
4231.17046949 0.1017931
1684.6319505 0.2609234
671.57170598 0.5646707
Kr S
277.00762222 1.0000000
Kr S
118.60575318 1.0000000
Kr S
41.3125547 1.0000000
Kr S
18.82987548 1.0000000
Kr S
7.87647522 1.0000000
Kr S
3.69313279 1.0000000
Kr S
1.68825448 1.0000000
Kr S
0.50446453 1.0000000
Kr S
0.18523168 1.0000000
Kr P
12287.09779232 0.0007414
3035.66112362 0.0032381
1087.69307125 0.0118498
451.41847744 0.0423653
189.86511938 0.1379552
81.26945995 0.3392590
36.03359501 0.4645909
Kr P
7.21310592 -0.4745880
3.23437535 -0.5254119
Kr P
16.51251254 1.0000000
Kr P
1.45257812 1.0000000
Kr P
0.64196404 1.0000000
Kr P
0.26417217 1.0000000
Kr P
0.10280441 1.0000000
Kr D
268.68386278 0.0094080
79.93856282 0.0699956
29.79094338 0.2772129
12.34160892 0.6433834
Kr D
5.28987352 1.0000000
Kr D
2.2619811 1.0000000
Kr D
0.89100881 1.0000000
Kr F
13.11566106 1.0000000
Kr F
3.9834403 1.0000000
Kr F
0.82940546 1.0000000
Kr G
9.08514012 1.0000000
Kr G
1.04387071 1.0000000
Kr H
10.64333821 1.0000000
end
basis "Rb_QZP-DKH" SPHERICAL
Rb S
3519452.58283965 -0.0009770
595372.89265089 -0.0022586
158277.42171937 -0.0056997
55142.9738135 -0.0093636
22896.85117876 -0.0223255
9650.70640438 -0.0453779
4102.08225117 -0.1103499
1758.40067876 -0.2547829
740.85269499 -0.5488645
Rb S
313.69771054 0.5825514
135.18826647 0.4174485
Rb S
23.64915941 -0.7447453
11.1357268 -0.2552546
Rb S
4.72314263 0.5929161
2.18131961 0.4070838
Rb S
49.68619767 1.0000000
Rb S
0.72945414 1.0000000
Rb S
0.36076665 1.0000000
Rb S
0.17110339 1.0000000
Rb S
0.03295734 1.0000000
Rb S
0.01395377 1.0000000
Rb P
23290.60786488 0.0003596
5690.44096933 0.0013893
1947.55703685 0.0054580
798.68795339 0.0174192
358.59728367 0.0552830
161.45249101 0.1584328
72.45845295 0.3465516
33.18207686 0.4151064
Rb P
7.09284943 -0.5018085
3.27680431 -0.4981914
Rb P
0.70517128 0.4872848
0.31019819 0.5127151
Rb P
15.49058148 1.0000000
Rb P
1.48593684 1.0000000
Rb P
0.12832868 1.0000000
Rb P
0.05159998 1.0000000
Rb P
0.01611407 1.0000000
Rb D
125.94392709 0.0173776
36.59084291 0.1024606
13.00356031 0.2826498
4.8189384 0.3842480
1.70181202 0.2132638
Rb D
0.92747304 1.0000000
Rb D
0.46986732 1.0000000
Rb D
0.1422079 1.0000000
Rb F
0.12797474 1.0000000
Rb F
0.52160842 1.0000000
Rb G
0.12239212 1.0000000
end
basis "Sr_QZP-DKH" SPHERICAL
Sr S
3690557.68678526 0.0010182
623748.43863015 0.0024855
165242.23281156 0.0058538
57822.71069895 0.0105320
24089.02907648 0.0220662
10250.79801962 0.0477369
4394.78314708 0.1106326
1894.07675498 0.2553776
805.60545354 0.5442967
Sr S
343.75525723 0.5681350
148.24358629 0.4318649
Sr S
26.40419925 -0.7157531
12.57429542 -0.2842468
Sr S
5.20299479 0.5622750
2.41912616 0.4377249
Sr S
54.77724534 1.0000000
Sr S
0.85540349 1.0000000
Sr S
0.40186778 1.0000000
Sr S
0.14947592 1.0000000
Sr S
0.07005058 1.0000000
Sr S
0.02550028 1.0000000
Sr P
17609.8234359 0.0005265
4596.33561396 0.0018911
1673.98986472 0.0069590
709.34469343 0.0217565
324.77994614 0.0649910
151.01449833 0.1711694
69.94609202 0.3469812
32.82672084 0.3857249
Sr P
7.28233174 -0.5151592
3.42958581 -0.4848407
Sr P
0.76478828 0.5208249
0.3516068 0.4791750
Sr P
15.56180033 1.0000000
Sr P
1.56674178 1.0000000
Sr P
0.1475443 1.0000000
Sr P
0.0559556 1.0000000
Sr P
0.0216947 1.0000000
Sr D
138.59470691 0.0169398
40.36302873 0.1012308
14.4000867 0.2831212
5.37754317 0.3927778
1.92376475 0.2059301
Sr D
0.4087257 1.0000000
Sr D
0.0374548 1.0000000
Sr D
0.0858118 1.0000000
Sr F
0.1444698 1.0000000
Sr F
0.0540384 1.0000000
Sr G
0.1284956 1.0000000
end
basis "Y_QZP-DKH" SPHERICAL
Y S
4208530.75799019 0.0005443
698825.81856951 0.0014143
174576.99492589 0.0033468
61409.89224565 0.0058647
25779.83330852 0.0123615
10656.35360953 0.0276007
4531.67367219 0.0637997
1965.36238955 0.1384050
839.74510374 0.3117412
361.5636435 0.4349212
Y S
57.83675173 0.4155358
27.77464687 0.5844641
Y S
5.74385112 0.6057353
2.72934697 0.3942646
Y S
156.69217483 1.0000000
Y S
13.32515355 1.0000000
Y S
0.9856287 1.0000000
Y S
0.48609245 1.0000000
Y S
0.22681108 1.0000000
Y S
0.07631014 1.0000000
Y S
0.02932865 1.0000000
Y P
17959.87495179 0.0005473
4969.05895366 0.0018755
1770.04010243 0.0070122
760.20682526 0.0216723
338.84785624 0.0684995
157.50306513 0.1706102
74.08931382 0.3432641
34.88238961 0.3865184
Y P
7.97866487 -0.5041785
3.87072622 -0.4958214
Y P
0.86780823 0.5410405
0.39317935 0.4589594
Y P
16.48617662 1.0000000
Y P
1.84524396 1.0000000
Y P
0.16398128 1.0000000
Y P
0.0647968 1.0000000
Y D
377.02441414 0.0029960
117.08848707 0.0210764
45.22733882 0.0878523
18.98535272 0.2314431
8.30211135 0.3537775
3.71323969 0.3028544
Y D
1.64557338 1.0000000
Y D
0.63548077 1.0000000
Y D
0.23216705 1.0000000
Y D
0.07691790 1.0000000
Y F
0.8571458 1.0000000
Y F
0.2637349 1.0000000
Y F
0.1065454 1.0000000
Y G
0.3406359 1.0000000
Y G
0.13768795 1.0000000
Y H
0.2264853 1.0000000
end
basis "Zr_QZP-DKH" SPHERICAL
Zr S
3957921.99538276 0.0006144
667533.27911541 0.0015230
176579.04018383 0.0034333
61852.67208840 0.0064754
25870.72619251 0.0125552
11109.40375712 0.0274920
4804.90855953 0.0624763
2084.95267282 0.1394050
895.18320626 0.3009818
385.2254078 0.4450432
Zr S
30.26666926 0.5913941
14.4803999 0.4086058
Zr S
6.18295089 0.5538415
2.93495455 0.4461584
Zr S
166.91231716 1.0000000
Zr S
62.44235159 1.0000000
Zr S
1.00659152 1.0000000
Zr S
0.48834338 1.0000000
Zr S
0.20576835 1.0000000
Zr S
0.07733708 1.0000000
Zr S
0.0295011 1.0000000
Zr P
18152.55350824 0.0006229
4865.88648011 0.0020850
1815.5893232 0.0073969
777.77329812 0.0226985
359.03742251 0.0664120
169.11416263 0.1703637
79.37378024 0.3445639
37.69782928 0.3858567
Zr P
8.5864300 -0.5089623
4.12214374 -0.4910376
Zr P
0.94412839 0.5565252
0.43636012 0.4434747
Zr P
18.10166568 1.0000000
Zr P
1.9413307 1.0000000
Zr P
0.18191863 1.0000000
Zr P
0.07145562 1.0000000
Zr D
393.9958785 0.0031055
121.75199101 0.0219573
46.92988924 0.0910062
19.69833002 0.2369839
8.57000535 0.3575825
3.79181325 0.2893644
Zr D
1.63799072 1.0000000
Zr D
0.65878172 1.0000000
Zr D
0.25411535 1.0000000
Zr D
0.09115101 1.0000000
Zr F
1.1155360 1.0000000
Zr F
0.3525771 1.0000000
Zr F
0.1350150 1.0000000
Zr G
0.5816601 1.0000000
Zr G
0.1976100 1.0000000
Zr H
0.3176001 1.0000000
end
basis "Nb_QZP-DKH" SPHERICAL
Nb S
7986772.15583951 0.0008590
1284903.42597761 0.0022539
325451.04752318 0.0052007
108153.89675858 0.0102093
40061.12794566 0.0233546
16110.17312619 0.0447221
6876.8441376 0.1079424
2901.72025843 0.2353598
1212.25415773 0.5700976
Nb S
505.3957941 0.4721227
211.0680636 0.5278772
Nb S
81.61112439 0.1125611
38.50324007 0.8874388
Nb S
7.12275568 -0.4862411
3.36592723 -0.5137588
Nb S
17.83600264 1.0000000
Nb S
1.17147878 1.0000000
Nb S
0.58066154 1.0000000
Nb S
0.27388507 1.0000000
Nb S
0.0790878 1.0000000
Nb S
0.03074886 1.0000000
Nb P
29818.62810071 0.0004256
7407.90918163 0.0015002
2549.23550696 0.0056722
1047.39037356 0.0173471
477.20052399 0.0531315
218.96925705 0.1490729
99.84611123 0.3392429
46.36509232 0.4336073
Nb P
10.05559889 -0.4816946
4.74488091 -0.5183053
Nb P
1.07222122 0.5559996
0.48593642 0.4440003
Nb P
22.00491763 1.0000000
Nb P
2.2219457 1.0000000
Nb P
0.20025051 1.0000000
Nb P
0.05362352 1.0000000
Nb D
461.53172459 0.0025957
140.55127077 0.0195708
52.80969103 0.0877312
21.65825165 0.2387328
9.32818565 0.3624202
4.12668414 0.2889490
Nb D
1.78394636 1.0000000
Nb D
0.73148224 1.0000000
Nb D
0.27630406 1.0000000
Nb D
0.09409131 1.0000000
Nb F
0.5553932 1.0000000
Nb F
0.2012060 1.0000000
Nb F
1.5549534 1.0000000
Nb G
1.0825611 1.0000000
Nb G
0.3458067 1.0000000
Nb H
0.7341580 1.0000000
end
basis "Mo_QZP-DKH" SPHERICAL
Mo S
8853221.37420794 0.0008747
1392368.70011483 0.0023386
355910.6484217 0.0052433
117447.20708439 0.0105939
43262.35937691 0.0235638
17530.98100755 0.0446921
7450.49177535 0.1087738
3142.71763153 0.2323458
1312.44354014 0.5715739
Mo S
544.07665252 0.4651698
226.56438931 0.5348301
Mo S
89.14707942 0.0964435
41.60762716 0.9035564
Mo S
7.41058578 -0.5047516
3.55385918 -0.4952483
Mo S
19.22552249 1.0000000
Mo S
1.21883141 1.0000000
Mo S
0.59904557 1.0000000
Mo S
0.26478445 1.0000000
Mo S
0.08589245 1.0000000
Mo S
0.03265097 1.0000000
Mo P
23929.31676656 0.0005719
6211.53582980 0.0019237
2228.8558589 0.0070315
938.55601027 0.0210469
433.70053764 0.0619088
203.65969482 0.1619455
95.36539765 0.3412881
45.30934018 0.4042834
Mo P
10.21742915 -0.4993765
4.90067252 -0.5006234
Mo P
1.14005468 0.5710159
0.52627171 0.4289840
Mo P
21.85224555 1.0000000
Mo P
2.31210156 1.0000000
Mo P
0.21983519 1.0000000
Mo P
0.034022219 1.0000000
Mo P
0.097713519 1.0000000
Mo D
579.88059314 0.0019276
175.77941708 0.0150489
65.95981215 0.0715892
26.9253105 0.2161306
11.47078725 0.3688496
5.01303264 0.3264541
Mo D
2.17024396 1.0000000
Mo D
0.89586843 1.0000000
Mo D
0.34119024 1.0000000
Mo D
0.11633302 1.0000000
Mo F
1.7511922 1.0000000
Mo F
0.624073971 1.0000000
Mo F
0.2222873 1.0000000
Mo G
1.3059451 1.0000000
Mo G
0.4350817 1.0000000
Mo H
0.9171006 1.0000000
end
basis "Tc_QZP-DKH" SPHERICAL
Tc S
5343670.67910819 0.0010577
867521.0133861 0.0027160
221199.50301646 0.0063158
73171.34522516 0.0126495
28340.67701962 0.0259011
11815.03306192 0.0539832
5174.02941008 0.1141456
2269.37620448 0.2596236
977.75899808 0.5236070
Tc S
423.28892942 0.5839528
185.49944656 0.4160471
Tc S
33.82974415 0.7134333
16.44389294 0.2865666
Tc S
7.23545406 0.5760668
3.56062747 0.4239331
Tc S
69.15272075 1.0000000
Tc S
1.37861996 1.0000000
Tc S
0.66867481 1.0000000
Tc S
0.30067263 1.0000000
Tc S
0.09297801 1.0000000
Tc S
0.03493287 1.0000000
Tc P
22761.79576222 0.0006690
5944.64286819 0.0022074
2180.16321358 0.0077601
939.27277673 0.0222436
442.21709522 0.0639251
210.54479898 0.1634239
99.75453279 0.3401459
47.89463147 0.3996246
Tc P
11.01389232 -0.4956218
5.35147105 -0.5043781
Tc P
1.26985974 0.5693729
0.59101896 0.4306270
Tc P
23.32074025 1.0000000
Tc P
2.5699496 1.0000000
Tc P
0.24904459 1.0000000
Tc P
0.03552299 1.0000000
Tc P
0.10787569 1.0000000
Tc D
526.69461231 0.0026408
160.76947732 0.0193413
62.25682204 0.0822474
26.3416594 0.2265110
11.52370291 0.3649490
5.15198832 0.3043102
Tc D
2.27258368 1.0000000
Tc D
0.96125036 1.0000000
Tc D
0.37159913 1.0000000
Tc D
0.12632233 1.0000000
Tc F
2.0654432 1.0000000
Tc F
0.77362475 1.0000000
Tc F
0.28525392 1.0000000
Tc G
1.4704785 1.0000000
Tc G
0.4987754 1.0000000
Tc H
1.0410639 1.0000000
end
basis "Ru_QZP-DKH" SPHERICAL
Ru S
5552991.54803948 0.0011345
930754.7330615 0.0027981
242442.19403952 0.0064480
81494.16671625 0.0125500
31776.60355699 0.0258766
13280.84307932 0.0530893
5752.72726417 0.1151917
2503.63673044 0.2574960
1078.13588085 0.5254151
Ru S
464.75335336 0.5699212
201.79695006 0.4300787
Ru S
36.78140732 0.7053909
17.75879525 0.2946090
Ru S
7.57078335 0.5964638
3.6931513 0.4035361
Ru S
75.10230998 1.0000000
Ru S
1.3602404 1.0000000
Ru S
0.61180223 1.0000000
Ru S
0.22138536 1.0000000
Ru S
0.08047495 1.0000000
Ru S
0.03033916 1.0000000
Ru P
25679.49563342 0.0006482
6799.07187118 0.0020218
2511.58737101 0.0070492
1070.88003097 0.0206917
497.64927735 0.0603083
235.73002545 0.1561699
110.93506602 0.3383090
52.82976112 0.4148017
Ru P
11.94980982 -0.4896966
5.77677618 -0.5103033
Ru P
1.36549604 0.5802943
0.63137573 0.4197056
Ru P
25.5600411 1.0000000
Ru P
2.76210552 1.0000000
Ru P
0.2641138 1.0000000
Ru P
0.1254769 1.0000000
Ru P
0.0420803 1.0000000
Ru D
662.49900734 0.0018919
203.04763748 0.0143983
77.04340706 0.0683518
31.63595856 0.2117507
13.49684045 0.3724463
5.90600782 0.3311607
Ru D
2.54459782 1.0000000
Ru D
1.06789496 1.0000000
Ru D
0.41137167 1.0000000
Ru D
0.14041837 1.0000000
Ru F
2.2031485 1.0000000
Ru F
0.8144435 1.0000000
Ru F
0.2939862 1.0000000
Ru G
1.6638372 1.0000000
Ru G
0.5759334 1.0000000
Ru H
1.2009679 1.0000000
end
basis "Rh_QZP-DKH" SPHERICAL
Rh S
5643039.71728898 0.0011744
946791.23783555 0.0028903
246941.41404617 0.0066146
82987.36984449 0.0129295
32370.20731534 0.0263075
13538.12971113 0.0541910
5867.16427343 0.1160323
2557.80328059 0.2586249
1102.41124187 0.5212350
Rh S
475.92322602 0.5782800
207.40048532 0.4217199
Rh S
37.74586617 0.7174309
18.21686721 0.2825690
Rh S
7.87911569 0.6258457
3.8594262 0.3741542
Rh S
77.40307721 1.0000000
Rh S
1.44336925 1.0000000
Rh S
0.63712018 1.0000000
Rh S
0.20881054 1.0000000
Rh S
0.08062559 1.0000000
Rh S
0.03032287 1.0000000
Rh P
25189.20792567 0.0007103
6598.44519896 0.0022748
2418.8102956 0.0079091
1034.05727487 0.0229804
482.76936362 0.0654206
230.97296596 0.1635858
110.10007853 0.3392913
53.04356296 0.3978274
Rh P
12.25861473 -0.5038209
5.99691092 -0.4961790
Rh P
1.44298003 0.5900557
0.67416519 0.4099442
Rh P
25.88672384 1.0000000
Rh P
2.89053411 1.0000000
Rh P
0.2837988 1.0000000
Rh P
0.13746079 1.0000000
Rh P
0.04957988 1.0000000
Rh D
548.02747957 0.0030283
168.97511687 0.0215991
65.4828737 0.0901356
27.78840724 0.2399352
12.17274678 0.3691907
5.43475929 0.2761108
Rh D
2.30865168 1.0000000
Rh D
0.97090852 1.0000000
Rh D
0.38174045 1.0000000
Rh D
0.13544014 1.0000000
Rh F
2.5680785 1.0000000
Rh F
0.9990881 1.0000000
Rh F
0.3689620 1.0000000
Rh G
1.8685202 1.0000000
Rh G
0.6486507 1.0000000
Rh H
1.4004832 1.0000000
end
basis "Pd_QZP-DKH" SPHERICAL
Pd S
17997134.02787254 0.0008457
3088261.46922638 0.0021692
872149.75428925 0.0040939
311770.82130834 0.0082858
116876.86093058 0.0170740
47642.38670558 0.0313517
21291.79403552 0.0605289
9767.7280265 0.1194760
4518.69460804 0.2489985
2088.69988971 0.5071757
Pd S
959.92061329 -0.4271509
442.05549627 -0.5728490
Pd S
42.2738696 -0.6389237
20.82783799 -0.3610762
Pd S
204.30063929 1.0000000
Pd S
85.33309073 1.0000000
Pd S
9.19996715 1.0000000
Pd S
4.59955836 1.0000000
Pd S
1.94921729 1.0000000
Pd S
0.9394112 1.0000000
Pd S
0.40137378 1.0000000
Pd P
26070.3129745 0.0007376
6821.53857487 0.0023488
2498.88434382 0.0080871
1069.17134315 0.0233928
499.2137432 0.0662567
238.64267771 0.1654972
113.69411731 0.3399101
54.71505176 0.3937693
Pd P
12.62169159 -0.5163049
6.18314428 -0.4836950
Pd P
1.47776484 0.6019052
0.69045101 0.3980947
Pd P
26.64123326 1.0000000
Pd P
2.95722303 1.0000000
Pd P
0.28790819 1.0000000
Pd P
0.0698190 1.0000000
Pd D
547.57418537 0.0033639
169.79225963 0.0234621
66.07951991 0.0959395
28.0767873 0.2504419
12.25431275 0.3731697
5.45380628 0.2536229
Pd D
2.27812888 1.0000000
Pd D
0.93370268 1.0000000
Pd D
0.35338639 1.0000000
Pd D
0.11894496 1.0000000
Pd F
2.7195773 1.0000000
Pd F
1.0484253 1.0000000
Pd F
0.3681696 1.0000000
Pd G
2.0325060 1.0000000
Pd G
0.7042661 1.0000000
Pd H
1.5341688 1.0000000
end
basis "Ag_QZP-DKH" SPHERICAL
Ag S
9842549.81841184 -0.0009190
1502374.90803674 -0.0025683
360718.71522792 -0.0060837
113516.92766391 -0.0123690
41964.43715579 -0.0252505
17077.17042534 -0.0515835
7224.67103037 -0.1123179
3037.23767569 -0.2587719
1269.28985572 -0.5301358
Ag S
537.35593508 0.5736987
231.16524128 0.4263012
Ag S
41.34409855 0.7218168
20.00797877 0.2781831
Ag S
8.81438654 0.6366792
4.36427179 0.3633207
Ag S
84.50109238 1.0000000
Ag S
1.62320875 1.0000000
Ag S
0.7049248 1.0000000
Ag S
0.21159348 1.0000000
Ag S
0.08198065 1.0000000
Ag S
0.03031733 1.0000000
Ag P
26894.58061921 0.0007905
7233.56013934 0.0023436
2690.87320805 0.0080525
1160.66180842 0.0226152
543.56110582 0.0648903
260.32738188 0.1610470
124.48959664 0.3377311
60.18304311 0.4025292
Ag P
13.97229242 -0.4993313
6.87472587 -0.5006686
Ag P
1.65183763 0.6020384
0.7679302 0.3979615
Ag P
29.47524611 1.0000000
Ag P
3.33230255 1.0000000
Ag P
0.32366057 1.0000000
Ag P
0.12398157 1.0000000
Ag P
0.04473257 1.0000000
Ag D
627.97927467 0.0029306
193.09624497 0.0210622
74.77735164 0.0888683
31.81802088 0.2392843
14.01162496 0.3721493
6.30957362 0.2757049
Ag D
2.70853231 1.0000000
Ag D
1.14829229 1.0000000
Ag D
0.45589902 1.0000000
Ag D
0.16387095 1.0000000
Ag F
3.1602536 1.0000000
Ag F
1.2439035 1.0000000
Ag F
0.4586604 1.0000000
Ag G
2.3301673 1.0000000
Ag G
0.8326207 1.0000000
Ag H
1.7762555 1.0000000
end
basis "Cd_QZP-DKH" SPHERICAL
Cd S
4870072.35520374 0.0015024
884213.43404687 0.0032240
251816.4057371 0.0071948
85818.27320164 0.0142459
33762.00451926 0.0280203
14297.08142042 0.0573805
6215.27645162 0.1197307
2729.26523478 0.2615387
1185.97024254 0.5071621
Cd S
515.18080044 -0.5995937
226.56754867 -0.4004062
Cd S
41.34782674 -0.7407941
19.8823817 -0.2592058
Cd S
8.98321378 -0.6888503
4.4411229 -0.3111496
Cd S
85.50636431 1.0000000
Cd S
1.74703695 1.0000000
Cd S
0.75036966 1.0000000
Cd S
0.13803713 1.0000000
Cd S
0.06686915 1.0000000
Cd S
0.03079219 1.0000000
Cd P
27854.36247205 0.0008524
7547.47554011 0.0024445
2924.01245021 0.0076219
1280.96687319 0.0220156
598.14808674 0.0627706
288.20413537 0.1544503
138.66772833 0.3336812
67.20948711 0.4161630
Cd P
15.61173904 -0.4790200
7.71432108 -0.5209799
Cd P
1.90472884 0.5794853
0.89419166 0.4205146
Cd P
32.9809847 1.0000000
Cd P
3.81621263 1.0000000
Cd P
0.37970183 1.0000000
Cd P
0.0458843 1.0000000
Cd P
0.12118093 1.0000000
Cd D
887.45175755 0.0017474
263.55213332 0.0140277
98.92097628 0.0677240
40.97669782 0.2098550
17.79916569 0.3737081
7.96929051 0.3329375
Cd D
3.51409872 1.0000000
Cd D
1.53713506 1.0000000
Cd D
0.62718117 1.0000000
Cd D
0.23000817 1.0000000
Cd F
3.3682004 1.0000000
Cd F
1.2860008 1.0000000
Cd F
0.4762710 1.0000000
Cd G
2.6269138 1.0000000
Cd G
0.9594397 1.0000000
Cd H
1.9814840 1.0000000
end
basis "In_QZP-DKH" SPHERICAL
In S
6363779.85581275 0.0013586
1033725.38461644 0.0034237
266277.84749951 0.0077562
88737.85593801 0.0150221
34640.0274537 0.0296910
14716.09784381 0.0587302
6491.4644759 0.1208820
2875.16247422 0.2614881
1260.79295973 0.5016476
In S
553.36515541 0.5862825
244.58197091 0.4137174
In S
45.95472163 -0.7017603
22.50730743 -0.2982396
In S
9.83386288 0.6413128
4.89760808 0.3586871
In S
93.31160783 1.0000000
In S
1.92978078 1.0000000
In S
0.85122055 1.0000000
In S
0.19277786 1.0000000
In S
0.09590047 1.0000000
In S
0.04352169 1.0000000
In P
25143.81282831 0.0008755
6368.89414302 0.0030221
2271.40883392 0.0103093
966.95324193 0.0303696
442.59393471 0.0854842
204.94698014 0.2114044
95.49105095 0.3565835
45.12677184 0.3019510
In P
10.03755511 0.6609252
4.95101819 0.3390747
In P
2.35594301 0.5806373
1.08981369 0.4193626
In P
20.69988709 1.0000000
In P
0.48409701 1.0000000
In P
0.16314831 1.0000000
In P
0.0612784 1.0000000
In P
0.02353486 1.0000000
In D
970.64025906 0.0016610
286.10892856 0.0134963
107.18384549 0.0657490
44.53183365 0.2051685
19.48531016 0.3714961
8.78833462 0.3424289
In D
3.91670539 1.0000000
In D
1.73975535 1.0000000
In D
0.72957248 1.0000000
In D
0.26921494 1.0000000
In F
3.5971233 1.0000000
In F
1.3648294 1.0000000
In F
0.5110392 1.0000000
In G
2.8687557 1.0000000
In G
1.0459150 1.0000000
In H
2.2659650 1.0000000
end
basis "Sn_QZP-DKH" SPHERICAL
Sn S
6214561.04195601 -0.0014693
1042616.87292139 -0.0037896
273207.6372098 -0.0079141
92366.29259856 -0.0160359
36320.2993689 -0.0300984
15519.24395975 -0.0605991
6892.76884554 -0.1214109
3066.91409025 -0.2622451
1356.76810858 -0.4964371
Sn S
599.85670459 0.5720587
265.21383328 0.4279412
Sn S
50.76024837 0.6805381
24.81906644 0.3194618
Sn S
10.31910878 0.6446262
5.12658142 0.3553737
Sn S
102.61176669 1.0000000
Sn S
2.18073723 1.0000000
Sn S
0.98815111 1.0000000
Sn S
0.30368465 1.0000000
Sn S
0.15149752 1.0000000
Sn S
0.06361053 1.0000000
Sn P
26272.29835062 0.0009119
6787.84104164 0.0029740
2457.14131177 0.0100017
1051.6938230 0.0290636
483.4455444 0.0815148
225.60685274 0.2014986
105.62800132 0.3535406
49.98597717 0.3204941
Sn P
11.16249809 -0.6510820
5.50125855 -0.3489179
Sn P
2.66797742 0.5534595
1.26434082 0.4465404
Sn P
23.1008669 1.0000000
Sn P
0.59145891 1.0000000
Sn P
0.29074533 1.0000000
Sn P
0.12136332 1.0000000
Sn P
0.04751753 1.0000000
Sn D
1047.7477620 0.0016401
313.88780705 0.0126071
121.47087193 0.0584023
51.95272666 0.1846088
23.10886649 0.3629612
10.4393598 0.3797802
Sn D
4.70820428 1.0000000
Sn D
2.11150671 1.0000000
Sn D
0.89573825 1.0000000
Sn D
0.14218067 1.0000000
Sn F
3.8458875 1.0000000
Sn F
1.4386541 1.0000000
Sn F
0.5191905 1.0000000
Sn G
3.0870987 1.0000000
Sn G
1.1119276 1.0000000
Sn H
2.5262121 1.0000000
end
basis "Sb_QZP-DKH" SPHERICAL
Sb S
10127007.98598542 0.0014214
1627020.64126192 0.0037042
410954.09946219 0.0083884
135270.89950648 0.0158165
52848.58293858 0.0305089
22654.11094468 0.0577524
9949.22211946 0.1195759
4392.50285006 0.2549880
1935.92226982 0.5078438
Sb S
844.86233803 0.4429680
370.82335146 0.4400177
166.01213104 0.1170142
Sb S
12.58376558 -0.4504054
6.2409214 -0.5495945
Sb S
70.82547547 1.0000000
Sb S
32.72789433 1.0000000
Sb S
2.56717306 1.0000000
Sb S
1.24714035 1.0000000
Sb S
0.48806518 1.0000000
Sb S
0.23042861 1.0000000
Sb S
0.08659888 1.0000000
Sb P
27907.23603808 0.0009368
7201.03079125 0.0030045
2611.83844042 0.0099992
1119.26879826 0.0287444
516.85774035 0.0796951
243.56354883 0.1948066
114.98961265 0.3499024
54.72219384 0.3329108
Sb P
12.43305989 -0.6289392
6.17384562 -0.3710607
Sb P
2.96569111 0.5226662
1.41416578 0.4773337
Sb P
25.63021038 1.0000000
Sb P
0.66294379 1.0000000
Sb P
0.33073396 1.0000000
Sb P
0.1449680 1.0000000
Sb P
0.05872206 1.0000000
Sb D
1137.92374557 0.0015740
341.64000968 0.0119882
132.81918865 0.0555627
57.09126506 0.1779895
25.51683423 0.3599604
11.58225167 0.3929251
Sb D
5.27305301 1.0000000
Sb D
2.38246993 1.0000000
Sb D
1.02491896 1.0000000
Sb D
0.22427111 1.0000000
Sb F
4.0673126 1.0000000
Sb F
1.5007223 1.0000000
Sb F
0.5060578 1.0000000
Sb G
3.2989987 1.0000000
Sb G
1.1625019 1.0000000
Sb H
2.8050167 1.0000000
end
basis "Te_QZP-DKH" SPHERICAL
Te S
10945103.32329198 -0.0030598
1849550.94525537 -0.0074309
511047.26306097 -0.0152796
173814.40768515 -0.0307547
64549.85103338 -0.0632247
26139.50704359 -0.1236409
11188.1789608 -0.2476657
4957.44116956 -0.5089433
Te S
2205.81230094 0.3633553
967.22526101 0.6366446
Te S
428.43445412 -0.7463817
195.71668887 -0.2536182
Te S
14.17578256 -0.4199402
7.07345902 -0.5541120
3.11438698 -0.0259476
Te S
80.68592685 1.0000000
Te S
37.12680085 1.0000000
Te S
1.54498092 1.0000000
Te S
0.72267241 1.0000000
Te S
0.27558954 1.0000000
Te S
0.10390784 1.0000000
Te P
29084.06552334 0.0009697
7499.84540096 0.0030754
2720.1865190 0.0101636
1166.12772545 0.0290087
539.25621036 0.0798803
254.86104555 0.1941092
120.64341081 0.3490254
57.52140139 0.3337674
Te P
13.13260498 -0.6304011
6.5339973 -0.3695988
Te P
3.13801445 0.5300664
1.50359784 0.4699335
Te P
27.02274269 1.0000000
Te P
0.70297651 1.0000000
Te P
0.35085319 1.0000000
Te P
0.15424056 1.0000000
Te P
0.06218389 1.0000000
Te D
1227.83930676 0.0015251
369.38039505 0.0115090
144.15939387 0.0533203
62.25430835 0.1725390
27.95222644 0.3571990
12.74556714 0.4039075
Te D
5.85248315 1.0000000
Te D
2.66085662 1.0000000
Te D
1.15851846 1.0000000
Te D
0.24968070 1.0000000
Te F
4.2066057 1.0000000
Te F
1.5196413 1.0000000
Te F
0.4431844 1.0000000
Te G
3.4120766 1.0000000
Te G
1.0976502 1.0000000
Te H
3.0924663 1.0000000
end
basis "I_QZP-DKH" SPHERICAL
I S
14558870.36750702 -0.0029290
2459075.07453542 -0.0075644
649464.12317667 -0.0158287
212595.52228094 -0.0328332
79579.26400572 -0.0624020
32157.90615966 -0.1264940
13675.55867463 -0.2480465
6066.67486729 -0.5039018
I S
2687.38520073 0.3519927
1173.02899848 0.6480072
I S
93.12739355 0.3865745
43.0742010 0.6134254
I S
19.26096071 -0.1100604
9.57385512 -0.7752593
4.6997524 -0.1146802
I S
518.05165031 1.0000000
I S
234.68149176 1.0000000
I S
2.15922999 1.0000000
I S
1.0240817 1.0000000
I S
0.30881896 1.0000000
I S
0.11887375 1.0000000
I P
46407.33608726 0.0007290
11908.75993508 0.0020876
4275.69960832 0.0069007
1804.59086538 0.0189832
828.00592118 0.0561015
384.02504568 0.1494546
177.07702128 0.3377276
82.82828559 0.4280156
I P
18.33771388 -0.4937236
8.96231469 -0.5062763
I P
4.17282846 0.3571067
2.05522343 0.6428932
I P
39.56191153 1.0000000
I P
1.00115986 1.0000000
I P
0.45367507 1.0000000
I P
0.19245677 1.0000000
I P
0.07569866 1.0000000
I D
1375.40945759 0.0013777
424.69186119 0.0098007
167.70080001 0.0465713
71.93260292 0.1604346
32.10792431 0.3527487
14.63501363 0.4290668
I D
6.78386002 1.0000000
I D
3.0843887 1.0000000
I D
1.34874013 1.0000000
I D
0.35586811 1.0000000
I F
4.56602539 1.0000000
I F
1.662013195 1.0000000
I F
0.4765312 1.0000000
I G
3.36144369 1.0000000
I G
0.8795537 1.0000000
I H
3.3574080 1.0000000
end
basis "Xe_QZP-DKH" SPHERICAL
Xe S
14247295.52329023 -0.0005172
2420920.22071414 -0.0012892
678759.06832028 -0.0024748
230345.21063004 -0.0053946
85830.45624907 -0.0097150
34874.58796112 -0.0208616
14902.7162605 -0.0380460
6593.72587914 -0.0810703
2934.11295426 -0.1609691
1288.10080512 -0.3059089
568.50256561 -0.3737529
Xe S
10.77229104 -0.8358514
5.34740003 -0.1641485
Xe S
255.7053997 1.0000000
Xe S
101.95252868 1.0000000
Xe S
47.43782542 1.0000000
Xe S
21.5450808 1.0000000
Xe S
2.36939865 1.0000000
Xe S
1.12964172 1.0000000
Xe S
0.35114295 1.0000000
Xe S
0.13589991 1.0000000
Xe P
42524.53153965 0.0008417
10959.4019002 0.0023966
4030.32353105 0.0075940
1731.14794841 0.0209022
794.01485401 0.0612674
371.84342142 0.1565766
173.95097876 0.3385044
82.15536471 0.4119169
Xe P
18.46267347 -0.5196290
9.09381209 -0.4803709
Xe P
4.27945996 0.3831742
2.10768947 0.6168257
Xe P
39.41840445 1.0000000
Xe P
1.02952463 1.0000000
Xe P
0.49039876 1.0000000
Xe P
0.21111364 1.0000000
Xe P
0.08461187 1.0000000
Xe D
1378.38137139 0.0015044
415.31185801 0.0111969
162.67681021 0.0517496
70.60952497 0.1686461
31.88187814 0.3555873
14.6419455 0.4113155
Xe D
6.80211758 1.0000000
Xe D
3.14737392 1.0000000
Xe D
1.40722911 1.0000000
Xe D
0.56970867 1.0000000
Xe F
4.93804389 1.0000000
Xe F
1.810012095 1.0000000
Xe F
0.525932697 1.0000000
Xe G
3.49118699 1.0000000
Xe G
0.78411339 1.0000000
Xe H
3.66715789 1.0000000
end
|