/usr/share/nwchem/libraries/aug-cc-pv5z is in nwchem-data 6.3+r1-1build1.
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 | # aug-cc-pV5Z EMSL Basis Set Exchange Library 3/15/13 10:19 AM
# Elements References
# -------- ----------
# H : T.H. Dunning, Jr. J. Chem. Phys. 90, 1007 (1989).
# He : D.E. Woon and T.H. Dunning, Jr. J. Chem. Phys. 100, 2975 (1994).
# Li : Unofficial set from D. Feller.
# B - Ne: T.H. Dunning, Jr. J. Chem. Phys. 90, 1007 (1989).
# Na - Mg: Unofficial set from D. Feller.
# Al - Ar: D.E. Woon and T.H. Dunning, Jr. J. Chem. Phys. 98, 1358 (1993).
# Ca : J. Koput and K.A. Peterson, J. Phys. Chem. A, 106, 9595 (2002).
# Sc - Zn: N.B. Balabanov and K.A. Peterson, J. Chem. Phys., 123, 064107 (2005)
# Ga - Kr: A.K. Wilson, D.E. Woon,K.A. Peterson, T.H.Dunning, Jr., J. Chem. Phys. 110, 7667 (1999)
#
# Elements References
# -------- ---------
# H : T.H. Dunning, Jr. J. Chem. Phys. 90, 1007 (1989).
# Diffuse s exponent - S. Mielke
# He : D.E. Woon and T.H. Dunning, Jr., J. Chem. Phys. 100, 2975 (1994).
# B - F: R.A. Kendall, T.H. Dunning, Jr. and R.J. Harrison, J. Chem. Phys. 96,
# 6796 (1992).
# Al - Cl: D.E. Woon and T.H. Dunning, Jr. J. Chem. Phys. 98, 1358 (1993).
# Sc - Zn: N.B. Balabanov and K.A. Peterson, J. Chem. Phys, 123, 064107 (2005)
#
basis "H_aug-cc-pV5Z" SPHERICAL
H S
402.0000000 0.0002790
60.2400000 0.0021650
13.7300000 0.0112010
3.9050000 0.0448780
H S
1.2830000 1.0000000
H S
0.4655000 1.0000000
H S
0.1811000 1.0000000
H S
0.0727900 1.0000000
H S
0.0207000 1.0000000
H P
4.5160000 1.0000000
H P
1.7120000 1.0000000
H P
0.6490000 1.0000000
H P
0.2460000 1.0000000
H P
0.0744000 1.0000000
H D
2.9500000 1.0000000
H D
1.2060000 1.0000000
H D
0.4930000 1.0000000
H D
0.1560000 1.0000000
H F
2.5060000 1.0000000
H F
0.8750000 1.0000000
H F
0.2740000 1.0000000
H G
2.3580000 1.0000000
H G
0.5430000 1.0000000
end
basis "He_aug-cc-pV5Z" SPHERICAL
He S
1145.0000000 0.0003590
171.7000000 0.0027710
39.0700000 0.0142510
11.0400000 0.0555660
He S
3.5660000 1.0000000
He S
1.2400000 1.0000000
He S
0.4473000 1.0000000
He S
0.1640000 1.0000000
He S
0.0466400 1.0000000
He P
10.1530000 1.0000000
He P
3.6270000 1.0000000
He P
1.2960000 1.0000000
He P
0.4630000 1.0000000
He P
0.1400000 1.0000000
He D
7.6660000 1.0000000
He D
2.6470000 1.0000000
He D
0.9140000 1.0000000
He D
0.2892000 1.0000000
He F
5.4110000 1.0000000
He F
1.7070000 1.0000000
He F
0.5345000 1.0000000
He G
3.4300000 1.0000000
He G
0.7899000 1.0000000
end
basis "B_aug-cc-pV5Z" SPHERICAL
B S
68260.0000000 0.0000240 -0.0000050
10230.0000000 0.0001850 -0.0000370
2328.0000000 0.0009700 -0.0001960
660.4000000 0.0040560 -0.0008240
216.2000000 0.0143990 -0.0029230
78.6000000 0.0439010 -0.0091380
30.9800000 0.1130570 -0.0241050
12.9600000 0.2338250 -0.0547550
5.6590000 0.3539600 -0.0969430
2.5560000 0.3015470 -0.1374850
B S
1.1750000 1.0000000
B S
0.4249000 1.0000000
B S
0.1712000 1.0000000
B S
0.0691300 1.0000000
B S
0.0261000 1.0000000
B P
66.4400000 0.0008380
15.7100000 0.0064090
4.9360000 0.0280810
1.7700000 0.0921520
B P
0.7008000 1.0000000
B P
0.2901000 1.0000000
B P
0.1211000 1.0000000
B P
0.0497300 1.0000000
B P
0.0157000 1.0000000
B D
2.0100000 1.0000000
B D
0.7960000 1.0000000
B D
0.3160000 1.0000000
B D
0.1250000 1.0000000
B D
0.0431000 1.0000000
B F
1.2150000 1.0000000
B F
0.5250000 1.0000000
B F
0.2270000 1.0000000
B F
0.0843000 1.0000000
B G
1.1240000 1.0000000
B G
0.4610000 1.0000000
B G
0.2020000 1.0000000
B H
0.8340000 1.0000000
B H
0.3840000 1.0000000
end
basis "C_aug-cc-pV5Z" SPHERICAL
C S
96770.0000000 0.0000250 -0.0000050
14500.0000000 0.0001900 -0.0000410
3300.0000000 0.0010000 -0.0002130
935.8000000 0.0041830 -0.0008970
306.2000000 0.0148590 -0.0031870
111.3000000 0.0453010 -0.0099610
43.9000000 0.1165040 -0.0263750
18.4000000 0.2402490 -0.0600010
8.0540000 0.3587990 -0.1068250
3.6370000 0.2939410 -0.1441660
C S
1.6560000 1.0000000
C S
0.6333000 1.0000000
C S
0.2545000 1.0000000
C S
0.1019000 1.0000000
C S
0.0394000 1.0000000
C P
101.8000000 0.0008910
24.0400000 0.0069760
7.5710000 0.0316690
2.7320000 0.1040060
C P
1.0850000 1.0000000
C P
0.4496000 1.0000000
C P
0.1876000 1.0000000
C P
0.0760600 1.0000000
C P
0.0272000 1.0000000
C D
3.1340000 1.0000000
C D
1.2330000 1.0000000
C D
0.4850000 1.0000000
C D
0.1910000 1.0000000
C D
0.0701000 1.0000000
C F
2.0060000 1.0000000
C F
0.8380000 1.0000000
C F
0.3500000 1.0000000
C F
0.1380000 1.0000000
C G
1.7530000 1.0000000
C G
0.6780000 1.0000000
C G
0.3190000 1.0000000
C H
1.2590000 1.0000000
C H
0.5860000 1.0000000
end
basis "N_aug-cc-pV5Z" SPHERICAL
N S
129200.0000000 0.0000250 -0.0000060
19350.0000000 0.0001970 -0.0000430
4404.0000000 0.0010320 -0.0002270
1248.0000000 0.0043250 -0.0009580
408.0000000 0.0153800 -0.0034160
148.2000000 0.0468670 -0.0106670
58.5000000 0.1201160 -0.0282790
24.5900000 0.2456950 -0.0640200
10.8100000 0.3613790 -0.1139320
4.8820000 0.2872830 -0.1469950
N S
2.1950000 1.0000000
N S
0.8715000 1.0000000
N S
0.3504000 1.0000000
N S
0.1397000 1.0000000
N S
0.0518000 1.0000000
N P
147.0000000 0.0008920
34.7600000 0.0070820
11.0000000 0.0328160
3.9950000 0.1082090
N P
1.5870000 1.0000000
N P
0.6533000 1.0000000
N P
0.2686000 1.0000000
N P
0.1067000 1.0000000
N P
0.0369000 1.0000000
N D
4.6470000 1.0000000
N D
1.8130000 1.0000000
N D
0.7070000 1.0000000
N D
0.2760000 1.0000000
N D
0.0971000 1.0000000
N F
2.9420000 1.0000000
N F
1.2040000 1.0000000
N F
0.4930000 1.0000000
N F
0.1920000 1.0000000
N G
2.5110000 1.0000000
N G
0.9420000 1.0000000
N G
0.4360000 1.0000000
N H
1.7680000 1.0000000
N H
0.7880000 1.0000000
end
basis "O_aug-cc-pV5Z" SPHERICAL
O S
164200.0000000 0.0000260 -0.0000060
24590.0000000 0.0002050 -0.0000460
5592.0000000 0.0010760 -0.0002440
1582.0000000 0.0045220 -0.0010310
516.1000000 0.0161080 -0.0036880
187.2000000 0.0490850 -0.0115140
73.9300000 0.1248570 -0.0304350
31.2200000 0.2516860 -0.0681470
13.8100000 0.3624200 -0.1203680
6.2560000 0.2790510 -0.1482600
O S
2.7760000 1.0000000
O S
1.1380000 1.0000000
O S
0.4600000 1.0000000
O S
0.1829000 1.0000000
O S
0.0655000 1.0000000
O P
195.5000000 0.0009180
46.1600000 0.0073880
14.5800000 0.0349580
5.2960000 0.1154310
O P
2.0940000 1.0000000
O P
0.8471000 1.0000000
O P
0.3368000 1.0000000
O P
0.1285000 1.0000000
O P
0.0446000 1.0000000
O D
5.8790000 1.0000000
O D
2.3070000 1.0000000
O D
0.9050000 1.0000000
O D
0.3550000 1.0000000
O D
0.1310000 1.0000000
O F
4.0160000 1.0000000
O F
1.5540000 1.0000000
O F
0.6010000 1.0000000
O F
0.2370000 1.0000000
O G
3.3500000 1.0000000
O G
1.1890000 1.0000000
O G
0.5170000 1.0000000
O H
2.3190000 1.0000000
O H
1.0240000 1.0000000
end
basis "F_aug-cc-pV5Z" SPHERICAL
F S
211400.0000000 0.0000260 -0.0000060
31660.0000000 0.0002010 -0.0000470
7202.0000000 0.0010560 -0.0002440
2040.0000000 0.0044320 -0.0010310
666.4000000 0.0157660 -0.0036830
242.0000000 0.0481120 -0.0115130
95.5300000 0.1232320 -0.0306630
40.2300000 0.2515190 -0.0695720
17.7200000 0.3645250 -0.1239920
8.0050000 0.2797660 -0.1502140
F S
3.5380000 1.0000000
F S
1.4580000 1.0000000
F S
0.5887000 1.0000000
F S
0.2324000 1.0000000
F S
0.0806000 1.0000000
F P
241.9000000 0.0010020
57.1700000 0.0080540
18.1300000 0.0380480
6.6240000 0.1237790
F P
2.6220000 1.0000000
F P
1.0570000 1.0000000
F P
0.4176000 1.0000000
F P
0.1574000 1.0000000
F P
0.0550000 1.0000000
F D
7.7600000 1.0000000
F D
3.0320000 1.0000000
F D
1.1850000 1.0000000
F D
0.4630000 1.0000000
F D
0.1720000 1.0000000
F F
5.3980000 1.0000000
F F
2.0780000 1.0000000
F F
0.8000000 1.0000000
F F
0.3310000 1.0000000
F G
4.3380000 1.0000000
F G
1.5130000 1.0000000
F G
0.6630000 1.0000000
F H
2.9950000 1.0000000
F H
1.3260000 1.0000000
end
basis "Ne_aug-cc-pV5Z" SPHERICAL
Ne S
262700.0000000 0.0000260 -0.0000060
39350.0000000 0.0002000 -0.0000470
8955.0000000 0.0010500 -0.0002470
2538.0000000 0.0044000 -0.0010380
829.9000000 0.0156490 -0.0037110
301.5000000 0.0477580 -0.0115930
119.0000000 0.1229430 -0.0310860
50.0000000 0.2524830 -0.0709720
21.9800000 0.3663140 -0.1272660
9.8910000 0.2796170 -0.1512310
Ne S
4.3270000 1.0000000
Ne S
1.8040000 1.0000000
Ne S
0.7288000 1.0000000
Ne S
0.2867000 1.0000000
Ne S
0.0957000 1.0000000
Ne P
299.1000000 0.0010380
70.7300000 0.0083750
22.4800000 0.0396930
8.2460000 0.1280560
Ne P
3.2690000 1.0000000
Ne P
1.3150000 1.0000000
Ne P
0.5158000 1.0000000
Ne P
0.1918000 1.0000000
Ne P
0.0654000 1.0000000
Ne D
9.8370000 1.0000000
Ne D
3.8440000 1.0000000
Ne D
1.5020000 1.0000000
Ne D
0.5870000 1.0000000
Ne D
0.2130000 1.0000000
Ne F
7.0900000 1.0000000
Ne F
2.7380000 1.0000000
Ne F
1.0570000 1.0000000
Ne F
0.4250000 1.0000000
Ne G
5.4600000 1.0000000
Ne G
1.8800000 1.0000000
Ne G
0.8090000 1.0000000
Ne H
3.7760000 1.0000000
Ne H
1.6280000 1.0000000
end
basis "Al_aug-cc-pV5Z" SPHERICAL
Al S
3269000.0000000 0.213962D-05 -0.556026D-06 0.128423D-06
489400.0000000 0.166264D-04 -0.432303D-05 0.997514D-06
111400.0000000 0.875168D-04 -0.227413D-04 0.525480D-05
31560.0000000 0.368990D-03 -0.960116D-04 0.221450D-04
10320.0000000 0.133903D-02 -0.348376D-03 0.805464D-04
3731.0000000 0.435636D-02 -0.113836D-02 0.262506D-03
1456.0000000 0.128955D-01 -0.338744D-02 0.784220D-03
604.1000000 0.348201D-01 -0.931505D-02 0.215039D-02
263.5000000 0.843530D-01 -0.233023D-01 0.541974D-02
119.8000000 0.175907D+00 -0.523486D-01 0.121686D-01
56.3200000 0.292091D+00 -0.999499D-01 0.236823D-01
27.1900000 0.328220D+00 -0.150560D+00 0.360937D-01
13.2600000 0.186927D+00 -0.119121D+00 0.303284D-01
6.0520000 0.310430D-01 0.108091D+00 -0.309034D-01
2.9810000 -0.508922D-03 0.411129D+00 -0.119126D+00
1.4760000 0.148836D-02 0.457214D+00 -0.211145D+00
Al S
0.7334000 1.0000000
Al S
0.2447000 1.0000000
Al S
0.1088000 1.0000000
Al S
0.0467200 1.0000000
Al S
0.0177000 1.0000000
Al P
1461.0000000 0.208613D-03 -0.371947D-04
346.2000000 0.181005D-02 -0.328563D-03
112.2000000 0.973433D-02 -0.174264D-02
42.5100000 0.378266D-01 -0.694828D-02
17.7200000 0.110898D+00 -0.202807D-01
7.8520000 0.234295D+00 -0.448657D-01
3.5710000 0.345245D+00 -0.643278D-01
1.6370000 0.331430D+00 -0.752666D-01
Al P
0.7382000 1.0000000
Al P
0.2577000 1.0000000
Al P
0.0977300 1.0000000
Al P
0.0369000 1.0000000
Al P
0.0115000 1.0000000
Al D
1.3170000 1.0000000
Al D
0.5260000 1.0000000
Al D
0.2100000 1.0000000
Al D
0.0840000 1.0000000
Al D
0.0294000 1.0000000
Al F
0.1300000 1.0000000
Al F
0.2580000 1.0000000
Al F
0.5130000 1.0000000
Al F
0.0509000 1.0000000
Al G
0.2520000 1.0000000
Al G
0.5430000 1.0000000
Al G
0.1069000 1.0000000
Al H
0.4460000 1.0000000
Al H
0.2270000 1.0000000
end
basis "Si_aug-cc-pV5Z" SPHERICAL
Si S
3948000.0000000 0.203712D-05 -0.542085D-06 0.138907D-06
591100.0000000 0.158394D-04 -0.421677D-05 0.107953D-05
134500.0000000 0.833590D-04 -0.221813D-04 0.568628D-05
38120.0000000 0.351361D-03 -0.936028D-04 0.239537D-04
12460.0000000 0.127660D-02 -0.340116D-03 0.872409D-04
4504.0000000 0.415191D-02 -0.111061D-02 0.284163D-03
1758.0000000 0.123030D-01 -0.330878D-02 0.849840D-03
729.1000000 0.333102D-01 -0.911602D-02 0.233527D-02
318.0000000 0.809845D-01 -0.228790D-01 0.590466D-02
144.6000000 0.170290D+00 -0.517119D-01 0.133461D-01
67.9700000 0.286879D+00 -0.999091D-01 0.262889D-01
32.8200000 0.330340D+00 -0.152747D+00 0.407426D-01
16.0300000 0.196602D+00 -0.127508D+00 0.361476D-01
7.3960000 0.354535D-01 0.946963D-01 -0.303923D-01
3.6610000 -0.535204D-03 0.414036D+00 -0.135961D+00
1.8230000 0.161465D-02 0.467934D+00 -0.250144D+00
Si S
0.9147000 1.0000000
Si S
0.3393000 1.0000000
Si S
0.1500000 1.0000000
Si S
0.0643800 1.0000000
Si S
0.0260000 1.0000000
Si P
1780.0000000 0.201206D-03 -0.427152D-04
421.8000000 0.174937D-02 -0.377039D-03
136.7000000 0.948141D-02 -0.202240D-02
51.8100000 0.372313D-01 -0.812833D-02
21.6000000 0.110763D+00 -0.242272D-01
9.5630000 0.237933D+00 -0.543825D-01
4.3500000 0.353691D+00 -0.799051D-01
2.0060000 0.328839D+00 -0.888958D-01
Si P
0.9205000 1.0000000
Si P
0.3500000 1.0000000
Si P
0.1381000 1.0000000
Si P
0.0533800 1.0000000
Si P
0.0192000 1.0000000
Si D
0.1260000 1.0000000
Si D
0.3210000 1.0000000
Si D
0.8170000 1.0000000
Si D
2.0820000 1.0000000
Si D
0.0468000 1.0000000
Si F
0.1690000 1.0000000
Si F
0.3410000 1.0000000
Si F
0.6880000 1.0000000
Si F
0.0735000 1.0000000
Si G
0.3200000 1.0000000
Si G
0.7050000 1.0000000
Si G
0.1510000 1.0000000
Si H
0.5830000 1.0000000
Si H
0.3230000 1.0000000
end
basis "P_aug-cc-pV5Z" SPHERICAL
P S
4666000.0000000 0.196759D-05 -0.534153D-06 0.146776D-06
698600.0000000 0.152963D-04 -0.415422D-05 0.114064D-05
159000.0000000 0.804826D-04 -0.218484D-04 0.600568D-05
45040.0000000 0.339737D-03 -0.923272D-04 0.253427D-04
14720.0000000 0.123291D-02 -0.335109D-03 0.921606D-04
5323.0000000 0.401345D-02 -0.109508D-02 0.300563D-03
2076.0000000 0.119124D-01 -0.326798D-02 0.899884D-03
861.1000000 0.322511D-01 -0.899951D-02 0.247354D-02
375.7000000 0.786643D-01 -0.226528D-01 0.626812D-02
170.8000000 0.166458D+00 -0.514650D-01 0.142598D-01
80.2900000 0.283039D+00 -0.100186D+00 0.282769D-01
38.7700000 0.331942D+00 -0.155075D+00 0.445124D-01
18.9300000 0.203352D+00 -0.133818D+00 0.407217D-01
8.7960000 0.383183D-01 0.878361D-01 -0.301908D-01
4.3580000 -0.384720D-03 0.422581D+00 -0.152894D+00
2.1740000 0.158744D-02 0.474899D+00 -0.282411D+00
P S
1.0950000 1.0000000
P S
0.4400000 1.0000000
P S
0.1945000 1.0000000
P S
0.0837600 1.0000000
P S
0.0335000 1.0000000
P P
2010.0000000 0.215915D-03 -0.511444D-04
476.3000000 0.187536D-02 -0.448356D-03
154.4000000 0.101742D-01 -0.242340D-02
58.5100000 0.399856D-01 -0.969826D-02
24.4000000 0.118563D+00 -0.290965D-01
10.8000000 0.251816D+00 -0.641726D-01
4.9130000 0.366565D+00 -0.945071D-01
2.2690000 0.316177D+00 -0.934700D-01
P P
1.0430000 1.0000000
P P
0.4313000 1.0000000
P P
0.1767000 1.0000000
P P
0.0700900 1.0000000
P P
0.0253000 1.0000000
P D
0.1660000 1.0000000
P D
0.4180000 1.0000000
P D
1.0540000 1.0000000
P D
2.6560000 1.0000000
P D
0.0624000 1.0000000
P F
0.2190000 1.0000000
P F
0.4500000 1.0000000
P F
0.9230000 1.0000000
P F
0.0950000 1.0000000
P G
0.4120000 1.0000000
P G
0.9030000 1.0000000
P G
0.1840000 1.0000000
P H
0.7450000 1.0000000
P H
0.3720000 1.0000000
end
basis "S_aug-cc-pV5Z" SPHERICAL
S S
5481000.0000000 0.189338D-05 -0.522912D-06 0.151823D-06
820600.0000000 0.147211D-04 -0.406690D-05 0.118008D-05
186700.0000000 0.775084D-04 -0.214065D-04 0.621699D-05
52880.0000000 0.327224D-03 -0.904540D-04 0.262405D-04
17250.0000000 0.119365D-02 -0.330080D-03 0.959040D-04
6226.0000000 0.388393D-02 -0.107782D-02 0.312678D-03
2429.0000000 0.115336D-01 -0.321874D-02 0.936322D-03
1007.0000000 0.312748D-01 -0.887217D-02 0.257790D-02
439.5000000 0.764387D-01 -0.223771D-01 0.654121D-02
199.8000000 0.162700D+00 -0.510577D-01 0.149630D-01
93.9200000 0.279328D+00 -0.100225D+00 0.298940D-01
45.3400000 0.333145D+00 -0.156795D+00 0.476946D-01
22.1500000 0.209836D+00 -0.139748D+00 0.449556D-01
10.3400000 0.415974D-01 0.810059D-01 -0.293009D-01
5.1190000 -0.450552D-03 0.430883D+00 -0.168916D+00
2.5530000 0.168855D-02 0.481688D+00 -0.311014D+00
S S
1.2820000 1.0000000
S S
0.5450000 1.0000000
S S
0.2411000 1.0000000
S S
0.1035000 1.0000000
S S
0.0420000 1.0000000
S P
2200.0000000 0.239049D-03 -0.608562D-04
521.4000000 0.207686D-02 -0.530419D-03
169.0000000 0.112363D-01 -0.287915D-02
64.0500000 0.440690D-01 -0.114397D-01
26.7200000 0.129168D+00 -0.342764D-01
11.8300000 0.269083D+00 -0.735811D-01
5.3780000 0.378611D+00 -0.107782D+00
2.4820000 0.296779D+00 -0.879769D-01
S P
1.1160000 1.0000000
S P
0.4848000 1.0000000
S P
0.2006000 1.0000000
S P
0.0795100 1.0000000
S P
0.0294000 1.0000000
S D
0.2050000 1.0000000
S D
0.5120000 1.0000000
S D
1.2810000 1.0000000
S D
3.2030000 1.0000000
S D
0.0794000 1.0000000
S F
0.2550000 1.0000000
S F
0.5290000 1.0000000
S F
1.0960000 1.0000000
S F
0.1188000 1.0000000
S G
0.4630000 1.0000000
S G
1.0710000 1.0000000
S G
0.2200000 1.0000000
S H
0.8720000 1.0000000
S H
0.4720000 1.0000000
end
basis "Cl_aug-cc-pV5Z" SPHERICAL
Cl S
6410000.0000000 0.181350D-05 -0.508303D-06 0.153808D-06
959600.0000000 0.141118D-04 -0.395633D-05 0.119654D-05
218300.0000000 0.742406D-04 -0.208095D-04 0.629828D-05
61810.0000000 0.314131D-03 -0.881175D-04 0.266450D-04
20140.0000000 0.114642D-02 -0.321742D-03 0.974162D-04
7264.0000000 0.373888D-02 -0.105277D-02 0.318360D-03
2832.0000000 0.110946D-01 -0.314183D-02 0.952377D-03
1175.0000000 0.301152D-01 -0.866363D-02 0.262430D-02
512.6000000 0.739145D-01 -0.219353D-01 0.668160D-02
233.0000000 0.158258D+00 -0.502584D-01 0.153595D-01
109.5000000 0.274753D+00 -0.995414D-01 0.309432D-01
52.8600000 0.334066D+00 -0.157647D+00 0.500638D-01
25.8400000 0.217589D+00 -0.146024D+00 0.489782D-01
12.1700000 0.457278D-01 0.692230D-01 -0.260807D-01
6.0300000 -0.134739D-03 0.430412D+00 -0.178426D+00
3.0120000 0.163933D-02 0.490802D+00 -0.332324D+00
Cl S
1.5110000 1.0000000
Cl S
0.6604000 1.0000000
Cl S
0.2926000 1.0000000
Cl S
0.1254000 1.0000000
Cl S
0.0479000 1.0000000
Cl P
2548.0000000 0.235702D-03 -0.635410D-04
603.7000000 0.205158D-02 -0.553259D-03
195.6000000 0.111543D-01 -0.302795D-02
74.1500000 0.439816D-01 -0.120650D-01
30.9400000 0.129994D+00 -0.366348D-01
13.6900000 0.272959D+00 -0.790764D-01
6.2290000 0.383690D+00 -0.117422D+00
2.8780000 0.291870D+00 -0.860943D-01
Cl P
1.2820000 1.0000000
Cl P
0.5641000 1.0000000
Cl P
0.2348000 1.0000000
Cl P
0.0931200 1.0000000
Cl P
0.0348000 1.0000000
Cl D
0.2500000 1.0000000
Cl D
0.6180000 1.0000000
Cl D
1.5290000 1.0000000
Cl D
3.7810000 1.0000000
Cl D
0.1003000 1.0000000
Cl F
0.3200000 1.0000000
Cl F
0.6560000 1.0000000
Cl F
1.3450000 1.0000000
Cl F
0.1640000 1.0000000
Cl G
0.5560000 1.0000000
Cl G
1.3020000 1.0000000
Cl G
0.2770000 1.0000000
Cl H
1.0530000 1.0000000
Cl H
0.6070000 1.0000000
end
basis "Ar_aug-cc-pV5Z" SPHERICAL
Ar S
7401000.0000000 0.00000175 -0.00000050 0.00000016
1108000.0000000 0.00001361 -0.00000387 0.00000121
252100.0000000 0.00007163 -0.00002034 0.00000636
71380.0000000 0.00030303 -0.00008609 0.00002689
23260.0000000 0.00110608 -0.00031444 0.00009834
8390.0000000 0.00360671 -0.00102841 0.00032129
3271.0000000 0.01071321 -0.00307267 0.00096200
1357.0000000 0.02910677 -0.00847532 0.00265245
592.0000000 0.07166011 -0.02152008 0.00677035
269.1000000 0.15414053 -0.04944932 0.01561727
126.5000000 0.27041707 -0.09877592 0.03171666
61.0300000 0.33485470 -0.15830822 0.05199742
29.8600000 0.22434631 -0.15140298 0.05247514
14.1700000 0.05000284 0.05824264 -0.02264147
7.0220000 0.00006459 0.42938305 -0.18606229
3.5110000 0.00168641 0.49908884 -0.35014547
Ar S
1.7580000 1.0000000
Ar S
0.7841000 1.0000000
Ar S
0.3480000 1.0000000
Ar S
0.1491000 1.0000000
Ar S
0.0538000 1.0000000
Ar P
2927.0000000 0.00023199 -0.00006491
693.5000000 0.00202329 -0.00056531
224.7000000 0.01103401 -0.00310988
85.1700000 0.04383970 -0.01246964
35.5300000 0.13035904 -0.03822465
15.7300000 0.27574991 -0.08307918
7.1650000 0.38764330 -0.12459409
3.3220000 0.28740741 -0.08329713
Ar P
1.4780000 1.0000000
Ar P
0.6552000 1.0000000
Ar P
0.2751000 1.0000000
Ar P
0.1097000 1.0000000
Ar P
0.0402000 1.0000000
Ar D
0.3090000 1.0000000
Ar D
0.7700000 1.0000000
Ar D
1.9170000 1.0000000
Ar D
4.7760000 1.0000000
Ar D
0.1210000 1.0000000
Ar F
0.4080000 1.0000000
Ar F
0.8250000 1.0000000
Ar F
1.6680000 1.0000000
Ar F
0.2090000 1.0000000
Ar G
0.6650000 1.0000000
Ar G
1.5620000 1.0000000
Ar G
0.3340000 1.0000000
Ar H
1.2640000 1.0000000
Ar H
0.7420000 1.0000000
end
basis "Sc_aug-cc-pV5Z" SPHERICAL
Sc S
1.194950E+08 6.485949E-08 -3.759394E-08 7.277775E-09 -1.751768E-09 3.023751E-09 -4.699340E-09 -5.382706E-09 8.181715E-09
2.149920E+07 4.284789E-07 -2.483745E-07 4.808602E-08 -1.157503E-08 2.009343E-08 -3.121033E-08 -3.464964E-08 5.531212E-08
4.807030E+06 2.485007E-06 -1.440342E-06 2.788306E-07 -6.711375E-08 1.156659E-07 -1.797873E-07 -2.077081E-07 3.110133E-07
1.284400E+06 1.142200E-05 -6.621203E-06 1.281931E-06 -3.085845E-07 5.364214E-07 -8.330969E-07 -9.176214E-07 1.484627E-06
3.965950E+05 4.446960E-05 -2.577627E-05 4.990129E-06 -1.201088E-06 2.066097E-06 -3.212062E-06 -3.749175E-06 5.517880E-06
1.375750E+05 1.513206E-04 -8.773842E-05 1.699051E-05 -4.090037E-06 7.126727E-06 -1.106577E-05 -1.202459E-05 1.987947E-05
5.236680E+04 4.641311E-04 -2.691491E-04 5.212700E-05 -1.254629E-05 2.151877E-05 -3.346404E-05 -3.967943E-05 5.688854E-05
2.145490E+04 1.311834E-03 -7.615431E-04 1.476347E-04 -3.554102E-05 6.213603E-05 -9.645132E-05 -1.028180E-04 1.752133E-04
9.316060E+03 3.474539E-03 -2.020037E-03 3.921373E-04 -9.438160E-05 1.612839E-04 -2.509128E-04 -3.033647E-04 4.210802E-04
4.235400E+03 8.703081E-03 -5.080893E-03 9.900468E-04 -2.383648E-04 4.183292E-04 -6.492071E-04 -6.770787E-04 1.193679E-03
1.997440E+03 2.066048E-02 -1.215118E-02 2.383475E-03 -5.737202E-04 9.766017E-04 -1.520210E-03 -1.876278E-03 2.520603E-03
9.704300E+02 4.605121E-02 -2.752281E-02 5.475682E-03 -1.318746E-03 2.324551E-03 -3.607668E-03 -3.671941E-03 6.726648E-03
4.832710E+02 9.414403E-02 -5.797250E-02 1.183105E-02 -2.849209E-03 4.827024E-03 -7.524161E-03 -9.536033E-03 1.230813E-02
2.458060E+02 1.684787E-01 -1.101259E-01 2.357475E-02 -5.684235E-03 1.009998E-02 -1.568944E-02 -1.530677E-02 3.008461E-02
1.273600E+02 2.427557E-01 -1.781088E-01 4.140241E-02 -9.991445E-03 1.673441E-02 -2.620054E-02 -3.545668E-02 4.143790E-02
6.707880E+01 2.400019E-01 -2.198344E-01 5.818726E-02 -1.409713E-02 2.581961E-02 -4.021946E-02 -3.294163E-02 8.479558E-02
3.583710E+01 1.296899E-01 -1.529949E-01 4.596130E-02 -1.116554E-02 1.659005E-02 -2.662630E-02 -5.839314E-02 2.415501E-02
1.937130E+01 5.179276E-02 5.678122E-02 -2.847061E-02 6.912254E-03 -5.993844E-03 1.032930E-02 6.538662E-02 2.824664E-02
1.055710E+01 8.932598E-02 3.530772E-01 -1.817584E-01 4.558164E-02 -9.265210E-02 1.480576E-01 6.318978E-02 -4.174669E-01
5.772490E+00 1.143741E-01 4.663403E-01 -3.512111E-01 9.219903E-02 -1.475540E-01 2.660165E-01 5.906996E-01 -5.850258E-01
3.145400E+00 5.378437E-02 2.199163E-01 -2.324215E-01 6.237781E-02 -1.531648E-01 2.494336E-01 -1.332877E-01 -4.454488E-01
1.692490E+00 7.075763E-03 2.889190E-02 2.277188E-01 -7.194592E-02 2.278575E-01 -5.406974E-01 -3.017064E-01 4.127336E+00
8.886490E-01 4.599282E-04 7.763282E-04 5.757256E-01 -1.917054E-01 3.441065E-01 -1.045556E+00 -2.969901E+00 -2.305176E+00
4.710930E-01 -4.575677E-05 -8.474216E-04 4.062223E-01 -2.379872E-01 7.482063E-01 -1.827419E-01 4.814088E+00 -5.710689E+00
2.492860E-01 1.697886E-05 -1.233881E-04 8.525293E-02 -1.129999E-01 -7.586006E-01 2.749406E+00 -8.352144E-01 9.548572E+00
9.998800E-02 -4.762361E-06 -1.245485E-05 3.975498E-03 3.424078E-01 -1.492845E+00 -1.329988E+00 -4.401836E+00 -8.563715E+00
4.636900E-02 1.150180E-05 3.906270E-05 1.954373E-03 6.263064E-01 7.089234E-01 -1.651389E+00 5.729989E+00 6.185611E+00
Sc S
2.160600E-02 1.0000000
Sc S
0.0100700 1.0000000
Sc P
5.507050E+04 2.000000E-06 -1.000000E-06 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 -1.000000E-06
1.374170E+04 2.100000E-05 -7.000000E-06 2.000000E-06 2.000000E-06 4.000000E-06 -6.000000E-06 -7.000000E-06
4.365400E+03 1.300000E-04 -4.200000E-05 1.000000E-05 1.200000E-05 2.700000E-05 -2.400000E-05 -4.300000E-05
1.642260E+03 6.120000E-04 -2.010000E-04 4.900000E-05 5.900000E-05 1.150000E-04 -1.730000E-04 -2.170000E-04
6.940660E+02 2.397000E-03 -7.890000E-04 1.930000E-04 2.320000E-04 4.920000E-04 -4.550000E-04 -8.070000E-04
3.177420E+02 8.073000E-03 -2.669000E-03 6.490000E-04 7.880000E-04 1.527000E-03 -2.275000E-03 -2.887000E-03
1.538990E+02 2.372600E-02 -7.922000E-03 1.942000E-03 2.330000E-03 4.936000E-03 -4.543000E-03 -8.161000E-03
7.776650E+01 6.062000E-02 -2.059800E-02 5.022000E-03 6.094000E-03 1.174700E-02 -1.774200E-02 -2.271300E-02
4.067360E+01 1.298550E-01 -4.537500E-02 1.117500E-02 1.337600E-02 2.860300E-02 -2.427100E-02 -4.739600E-02
2.190610E+01 2.210980E-01 -7.963200E-02 1.947300E-02 2.370100E-02 4.436000E-02 -7.561100E-02 -8.968000E-02
1.207950E+01 2.932320E-01 -1.106180E-01 2.764700E-02 3.278900E-02 7.619200E-02 -4.487900E-02 -1.077940E-01
6.753490E+00 2.767500E-01 -1.082040E-01 2.646600E-02 3.290900E-02 5.760600E-02 -1.899630E-01 -1.913740E-01
3.763210E+00 1.477940E-01 -9.200000E-04 -1.460000E-03 -2.231000E-03 2.398700E-02 1.273510E-01 3.672400E-02
2.049730E+00 3.202400E-02 2.175660E-01 -6.499500E-02 -7.361100E-02 -2.155680E-01 1.161170E-01 1.201016E+00
1.086450E+00 2.890000E-04 3.921900E-01 -1.156050E-01 -1.369540E-01 -3.753780E-01 1.348698E+00 3.399550E-01
5.640870E-01 -1.467000E-03 3.639770E-01 -1.382000E-01 -1.677060E-01 -4.369340E-01 -1.512311E+00 -3.802289E+00
2.810200E-01 -7.670000E-04 1.499530E-01 7.281000E-03 -5.268600E-02 1.222472E+00 -9.436110E-01 4.448876E+00
1.215440E-01 -5.800000E-05 1.514700E-02 3.621410E-01 5.744330E-01 4.294290E-01 2.307450E+00 -2.513096E+00
5.345900E-02 -1.100000E-05 5.690000E-04 5.420120E-01 5.236500E-01 -9.345890E-01 -1.217237E+00 4.021440E-01
Sc P
2.321500E-02 1.0000000
Sc P
0.0100800 1.0000000
Sc D
2.056060E+02 2.380000E-04 -2.430000E-04 -3.220000E-04 -4.530000E-04 -5.240000E-04
6.102270E+01 2.167000E-03 -2.214000E-03 -2.876000E-03 -3.796000E-03 -6.793000E-03
2.336300E+01 1.084900E-02 -1.110700E-02 -1.481800E-02 -2.077300E-02 -2.631900E-02
9.963460E+00 3.588100E-02 -3.697000E-02 -4.843800E-02 -6.544600E-02 -1.219320E-01
4.489450E+00 9.349100E-02 -9.781500E-02 -1.307580E-01 -1.943420E-01 -2.498200E-01
2.117950E+00 1.810760E-01 -1.845670E-01 -2.428420E-01 -3.147140E-01 -6.181690E-01
1.012018E+00 2.575930E-01 -2.472790E-01 -2.844310E-01 -2.516280E-01 9.989180E-01
4.810450E-01 2.918550E-01 -2.053770E-01 1.037260E-01 1.085315E+00 5.962450E-01
2.264880E-01 2.690060E-01 1.036720E-01 7.430280E-01 -1.291800E-02 -2.138243E+00
1.050570E-01 1.881740E-01 4.618980E-01 9.533700E-02 -1.243783E+00 1.973082E+00
4.768200E-02 7.324300E-02 3.834000E-01 -6.651170E-01 7.723990E-01 -6.527370E-01
Sc D
2.066000E-02 1.0000000
Sc D
0.0089500 1.0000000
Sc F
2.340000E+00 1.0000000
Sc F
7.657000E-01 1.0000000
Sc F
2.505000E-01 1.0000000
Sc F
8.200000E-02 1.0000000
Sc F
0.0248200 1.0000000
Sc G
1.727200E+00 1.0000000
Sc G
5.445000E-01 1.0000000
Sc G
1.717000E-01 1.0000000
Sc G
0.0488400 1.0000000
Sc H
1.159200E+00 1.0000000
Sc H
3.308000E-01 1.0000000
Sc H
0.0948900 1.0000000
Sc I
5.720000E-01 1.0000000
Sc I
0.1386300 1.0000000
end
basis "Ti_aug-cc-pV5Z" SPHERICAL
Ti S
1.22647E+08 7.095361E-08 -4.075872E-08 8.126533E-09 -1.917924E-09 3.549931E-09 -5.483292E-09 -6.513149E-09 -8.931375E-09
2.19562E+07 4.715986E-07 -2.709226E-07 5.402507E-08 -1.275194E-08 2.360021E-08 -3.632168E-08 -4.297168E-08 -6.25768E-08
4.90233E+06 2.73436E-06 -1.570715E-06 3.131603E-07 -7.390566E-08 1.36798E-07 -2.115133E-07 -2.514831E-07 -3.389705E-07
1.31060E+06 1.254715E-05 -7.208331E-06 1.437508E-06 -3.393166E-07 6.279605E-07 -9.655732E-07 -1.141345E-06 -1.686299E-06
405228.0000000 4.87474E-05 -2.800379E-05 5.583328E-06 -1.317608E-06 2.438963E-06 -3.775667E-06 -4.494753E-06 -5.932742E-06
140757.0000000 0.0001656213 -9.517165E-05 1.898417E-05 -4.481371E-06 8.293127E-06 -1.273208E-05 -1.502517E-05 -2.274958E-05
53625.1000000 0.000507645 -0.000291772 5.819596E-05 -1.373284E-05 2.542185E-05 -3.942849E-05 -4.703008E-05 -6.006257E-05
21976.2000000 0.001435019 -0.0008256845 0.0001649019 -3.892998E-05 7.203924E-05 -0.0001103639 -0.0001299433 -0.0002033896
9539.6000000 0.003802412 -0.002191592 0.0004381911 -0.0001033977 0.0001914264 -0.0002976 -0.0003558767 -0.0004358911
4334.3700000 0.009523779 -0.005513608 0.001107231 -0.0002614367 0.0004837789 -0.0007394247 -0.0008684153 -0.001410248
2042.8900000 0.02256875 -0.01317331 0.002663108 -0.0006284415 0.001163735 -0.001814232 -0.00217575 -0.00254425
992.3080000 0.05005125 -0.02972775 0.006103966 -0.001441853 0.002668623 -0.004069364 -0.004767576 -0.008077296
494.4460000 0.1012414 -0.06213528 0.01310044 -0.003093015 0.005731308 -0.008975097 -0.01081297 -0.01186207
251.9070000 0.1777644 -0.1164183 0.02583473 -0.006111397 0.0113213 -0.01720642 -0.02009361 -0.03676473
130.9050000 0.2479159 -0.1841156 0.04449334 -0.01052833 0.01955315 -0.03100851 -0.03788017 -0.03464619
69.2368000 0.2326747 -0.2185094 0.06033054 -0.01435524 0.02667333 -0.03994524 -0.04603327 -0.1101500
37.1847000 0.1178873 -0.1380868 0.04260364 -0.01013538 0.01900155 -0.03317775 -0.04444843 0.02928617
20.2157000 0.05105946 0.08418941 -0.04039406 0.009606909 -0.01799341 0.0350855 0.04721242 -0.1149519
11.0765000 0.0930772 0.3811652 -0.2075689 0.05144379 -0.09813293 0.1472194 0.1834186 0.6808841
6.0786700 0.1086846 0.4556996 -0.3654648 0.09453862 -0.1886658 0.3566400 0.5520638 0.3239576
3.3127700 0.04564404 0.1917966 -0.1936936 0.05074349 -0.09633798 0.1090647 -0.04585806 0.5267715
1.7725000 0.005168047 0.02151962 0.2988342 -0.09206241 0.2275436 -0.5756267 -1.2472690 -5.3925940
0.9173780 0.0003233996 0.0001959175 0.6067712 -0.2088530 0.5716640 -1.4038450 -1.4783690 6.7665820
0.4692830 -4.994148E-05 -0.0008089156 0.3552150 -0.2397326 0.3842511 1.2015530 4.8207520 -1.1926540
0.2192670 1.32042E-05 -5.422205E-05 0.04285188 -0.06020934 -0.9402894 2.1637410 -3.0078810 -5.8409860
0.1058110 -2.323768E-07 1.652837E-05 -0.000483546 0.3785445 -1.1052390 -2.2383990 -1.8911150 8.5792050
0.0484430 1.693377E-05 6.140255E-05 0.002744033 0.6064633 0.7263152 -0.8108372 4.3764350 -6.4382430
Ti S
0.0225350 1.0000000
Ti S
0.0104800 1.0000000
Ti P
59284.9000000 0.0000030 -0.0000010 0.0000000 0.0000000 0.0000010 -0.0000010 -0.0000010
14323.6000000 0.0000230 -0.0000080 0.0000020 0.0000020 0.0000040 -0.0000070 -0.0000080
4537.2200000 0.0001440 -0.0000480 0.0000120 0.0000140 0.0000300 -0.0000300 -0.0000510
1726.5400000 0.0006600 -0.0002210 0.0000530 0.0000660 0.0001260 -0.0001900 -0.0002160
741.0750000 0.0025090 -0.0008440 0.0002030 0.0002520 0.0005190 -0.0005300 -0.0008980
343.8070000 0.0082940 -0.0028020 0.0006700 0.0008330 0.0016020 -0.0023950 -0.0027390
167.8840000 0.0242470 -0.0082780 0.0019960 0.0024740 0.0050910 -0.0052020 -0.0088510
85.0394000 0.0622310 -0.0216350 0.0051890 0.0064430 0.0123720 -0.0185070 -0.0213880
44.3829000 0.1342200 -0.0480470 0.0116400 0.0144110 0.0298140 -0.0291190 -0.0525740
23.7928000 0.2290500 -0.0846650 0.0203750 0.0253150 0.0477590 -0.0778450 -0.0825050
13.0536000 0.3003980 -0.1167480 0.0287140 0.0354780 0.0782150 -0.0607780 -0.1344340
7.2687200 0.2722610 -0.1071290 0.0257260 0.0321850 0.0582600 -0.1826750 -0.1828100
4.0380500 0.1350820 0.0190880 -0.0066880 -0.0077320 0.0051280 0.1166390 0.0962330
2.1929400 0.0260290 0.2461940 -0.0719850 -0.0869160 -0.2393170 0.2993610 1.4455690
1.1616200 -0.0003040 0.4013780 -0.1184150 -0.1425800 -0.3989020 1.2320890 -0.5030230
0.6032500 -0.0014340 0.3415650 -0.1300000 -0.1704350 -0.3113740 -1.8942480 -2.9722360
0.3001740 -0.0006540 0.1268890 0.0307110 0.0067360 1.2502300 -0.3673190 4.2730430
0.1302640 -0.0000400 0.0113200 0.3791430 0.5966850 0.2790480 2.0107700 -2.8303710
0.0572980 -0.0000100 0.0006740 0.5276150 0.4753380 -0.8988870 -1.1868670 0.7500080
Ti P
0.0249520 1.0000000
Ti P
0.0108700 1.0000000
Ti D
249.3560000 0.0002310 -0.0002340 -0.0003770 -0.0004520 -0.0005630
74.7483000 0.0020800 -0.0021150 -0.0033820 -0.0038430 -0.0065570
28.9399000 0.0105420 -0.0107420 -0.0174880 -0.0209800 -0.0280350
12.5279000 0.0353670 -0.0363340 -0.0595610 -0.0691410 -0.1243040
5.7343100 0.0926070 -0.0971000 -0.1639910 -0.2118930 -0.2980530
2.7453100 0.1831320 -0.1877290 -0.2958230 -0.3288390 -0.5085580
1.3321200 0.2650160 -0.2464470 -0.2674980 -0.0835100 1.0461210
0.6410880 0.3000210 -0.1829140 0.2425250 1.0396670 0.3615210
0.3027810 0.2673900 0.1364430 0.7002880 -0.2452340 -1.8823220
0.1390530 0.1713110 0.4735860 -0.0562280 -1.0656140 1.7474600
0.0620290 0.0589290 0.3669010 -0.5893560 0.7625840 -0.4512010
Ti D
0.02643956 1.0000000
Ti D
0.0112700 1.0000000
Ti F
3.5438000 1.0000000
Ti F
1.1759000 1.0000000
Ti F
0.3902000 1.0000000
Ti F
0.1295000 1.0000000
Ti F
0.0408400 1.0000000
Ti G
2.5611000 1.0000000
Ti G
0.8111000 1.0000000
Ti G
0.2569000 1.0000000
Ti G
0.0794900 1.0000000
Ti H
1.8257000 1.0000000
Ti H
0.5103000 1.0000000
Ti H
0.1678700 1.0000000
Ti I
1.0105000 1.0000000
Ti I
0.3208900 1.0000000
end
basis "V_aug-cc-pV5Z" SPHERICAL
V S
1.28349E+08 7.559082E-08 -4.233311E-08 8.764631E-09 -2.028614E-09 -3.919381E-09 -6.06916E-09 -7.37951E-09 -9.582444E-09
2.29044E+07 5.044461E-07 -2.825169E-07 5.850453E-08 -1.354229E-08 -2.603331E-08 -4.016055E-08 -4.984396E-08 -6.716611E-08
5.10777E+06 2.926152E-06 -1.638725E-06 3.392632E-07 -7.852223E-08 -1.519192E-07 -2.354898E-07 -2.846693E-07 -3.657711E-07
1.36528E+06 1.342415E-05 -7.518519E-06 1.557075E-06 -3.604305E-07 -6.920024E-07 -1.066503E-06 -1.330646E-06 -1.808765E-06
422228.0000000 5.213143E-05 -2.919695E-05 6.044595E-06 -1.398979E-06 -2.711224E-06 -4.207968E-06 -5.051098E-06 -6.406617E-06
146685.0000000 0.0001771205 -9.922464E-05 2.055506E-05 -4.758252E-06 -9.115965E-06 -1.402663E-05 -1.765499E-05 -2.43535E-05
55872.3000000 0.0005432404 -0.0003044176 6.304706E-05 -1.459127E-05 -2.835051E-05 -4.408568E-05 -5.23595E-05 -6.507095E-05
22881.3000000 0.001537734 -0.0008626493 0.0001789327 -4.142355E-05 -7.912836E-05 -0.0001214852 -0.0001547542 -0.0002176891
9920.4500000 0.004081932 -0.002294364 0.0004763534 -0.0001102431 -0.0002148784 -0.0003349349 -0.0003926928 -0.0004756448
4499.9200000 0.01024296 -0.005784361 0.001206681 -0.0002793901 -0.000531965 -0.0008147638 -0.001052087 -0.001511976
2116.7500000 0.02429719 -0.01384521 0.00290738 -0.0006729388 -0.001316357 -0.002057575 -0.002379149 -0.002801195
1026.0600000 0.05382741 -0.03125257 0.006671537 -0.001545358 -0.002931813 -0.004479489 -0.005879989 -0.008666197
510.2570000 0.1083046 -0.06517593 0.01429445 -0.003310669 -0.006511894 -0.0102264 -0.01160458 -0.01312669
259.5320000 0.1877510 -0.1212452 0.02805248 -0.006508065 -0.01226756 -0.01867514 -0.02534133 -0.03917805
134.7090000 0.2548794 -0.1887922 0.04764851 -0.01106511 -0.02210677 -0.03518784 -0.03801562 -0.03801547
71.2104000 0.2275392 -0.2160891 0.0623929 -0.01456548 -0.02664568 -0.03981114 -0.06218123 -0.1132696
38.2496000 0.1075294 -0.1207730 0.0381530 -0.008920511 -0.02085328 -0.03673509 -0.01933881 0.03595954
20.8102000 0.05099967 0.1189207 -0.05632949 0.01323718 0.03285405 0.05969102 0.01617214 -0.09739948
11.4158000 0.09479662 0.4145044 -0.2394515 0.05853341 0.1037039 0.1588361 0.3477025 0.7821952
6.2730200 0.09804244 0.4365960 -0.3730611 0.09535172 0.2240209 0.4222280 0.4361287 0.3538718
3.4217700 0.03562689 0.1587686 -0.1378359 0.03433249 0.02243918 -0.03835624 0.003649234 -0.1355217
1.8304400 0.003443702 0.01503861 0.3654197 -0.1099505 -0.2269588 -0.6567155 -2.0758320 -5.1073220
0.9452350 0.0002031152 -0.000313797 0.6074602 -0.2173991 -0.7256302 -1.4574620 0.2889184 8.6829500
0.4759280 -4.464829E-05 -0.0007231998 0.3015966 -0.2237757 -0.02136386 2.0698680 3.5216890 -5.2129400
0.1863810 6.908941E-06 -5.19245E-05 0.02613175 -0.01020157 1.2267190 1.6542810 -4.7346100 -2.3726520
0.1067680 7.077376E-06 6.46642E-05 -0.004555459 0.4012464 0.5355637 -2.8048020 1.2067910 7.1624990
0.0499790 1.99325E-05 7.544843E-05 0.003357216 0.5727820 -0.6820891 -0.1989010 2.9598040 -6.2293730
V S
0.0235010 1.0000000
V S
0.0110500 1.0000000
V P
67602.1000000 0.0000020 -0.0000010 0.0000000 0.0000000 0.0000010 -0.0000010 -0.0000010
16330.1000000 0.0000220 -0.0000080 0.0000020 0.0000020 0.0000040 -0.0000070 -0.0000070
5149.5900000 0.0001380 -0.0000470 0.0000110 0.0000140 0.0000300 -0.0000320 -0.0000540
1950.0300000 0.0006370 -0.0002170 0.0000520 0.0000650 0.0001270 -0.0001930 -0.0002100
834.4630000 0.0024300 -0.0008310 0.0002010 0.0002490 0.0005290 -0.0005690 -0.0009630
386.9900000 0.0080290 -0.0027580 0.0006630 0.0008230 0.0016100 -0.0024460 -0.0026780
189.3720000 0.0234220 -0.0081310 0.0019730 0.0024380 0.0051810 -0.0055640 -0.0094690
96.2845000 0.0600350 -0.0212250 0.0051160 0.0063420 0.0123810 -0.0188860 -0.0207670
50.4640000 0.1300820 -0.0473580 0.0115520 0.0142490 0.0304960 -0.0315930 -0.0568020
27.1483000 0.2246520 -0.0845440 0.0204550 0.0253700 0.0485520 -0.0799160 -0.0799800
14.9256000 0.2994840 -0.1184370 0.0293490 0.0361120 0.0824320 -0.0708350 -0.1601810
8.3161700 0.2766330 -0.1107500 0.0266940 0.0334620 0.0603700 -0.1822610 -0.1677710
4.6208600 0.1402270 0.0159240 -0.0060590 -0.0068260 0.0101220 0.1077550 0.0980800
2.5113800 0.0278520 0.2455750 -0.0735450 -0.0874620 -0.2605390 0.3921670 1.5568150
1.3309100 -0.0001740 0.4018980 -0.1194360 -0.1451170 -0.3924090 1.0894750 -0.8027370
0.6904150 -0.0014710 0.3419350 -0.1247830 -0.1669600 -0.2954210 -1.8328780 -2.6228150
0.3432070 -0.0006800 0.1291400 0.0366050 0.0161970 1.2391450 -0.2943300 4.0233660
0.1458960 -0.0000420 0.0117690 0.3728900 0.5946810 0.2525760 1.9029040 -2.7546210
0.0629710 -0.0000080 0.0003810 0.5246490 0.4728630 -0.8792700 -1.1520610 0.8325630
V P
0.0269220 1.0000000
V P
0.0115100 1.0000000
V D
298.4240000 0.0002180 -0.0002300 -0.0003590 -0.0004750 -0.0005620
88.3665000 0.0020340 -0.0021540 -0.0033510 -0.0042910 -0.0062300
34.0559000 0.0105740 -0.0112340 -0.0177090 -0.0235210 -0.0293400
14.7799000 0.0359550 -0.0385420 -0.0614840 -0.0810930 -0.1257620
6.8290500 0.0935000 -0.1027740 -0.1696420 -0.2481480 -0.3358610
3.3110900 0.1840370 -0.1981620 -0.3066070 -0.3730460 -0.4112650
1.6286100 0.2662670 -0.2518290 -0.2499830 0.0738110 1.1230240
0.7933930 0.2995840 -0.1612270 0.2824440 1.0214190 0.0942510
0.3788260 0.2628030 0.1595380 0.6731490 -0.4108180 -1.6935340
0.1758620 0.1654210 0.4593380 -0.0785380 -0.9139110 1.6913710
0.0788580 0.0580390 0.3583680 -0.5838200 0.7099380 -0.3887260
V D
0.0333820 1.0000000
V D
0.0141300 1.0000000
V F
4.6916000 1.0000000
V F
1.5791000 1.0000000
V F
0.5315000 1.0000000
V F
0.1789000 1.0000000
V F
0.0581200 1.0000000
V G
3.4195000 1.0000000
V G
1.1033000 1.0000000
V G
0.3560000 1.0000000
V G
0.1189300 1.0000000
V H
2.4609000 1.0000000
V H
0.7002000 1.0000000
V H
0.2504200 1.0000000
V I
1.5757000 1.0000000
V I
0.5895900 1.0000000
end
basis "Cr_aug-cc-pV5Z" SPHERICAL
Cr S
1.35540E+08 7.860909E-08 -4.393198E-08 9.262175E-09 -2.100265E-09 -4.146642E-09 -6.488897E-09 -8.057731E-09 -1.001431E-08
2.42404E+07 5.230504E-07 -2.923256E-07 6.164427E-08 -1.397942E-08 -2.744623E-08 -4.279886E-08 -5.449074E-08 -6.926624E-08
5.41227E+06 3.030869E-06 -1.693847E-06 3.570946E-07 -8.097196E-08 -1.601135E-07 -2.507932E-07 -3.092592E-07 -3.815845E-07
1.44792E+06 1.3889E-05 -7.762636E-06 1.637074E-06 -3.712563E-07 -7.278668E-07 -1.134012E-06 -1.452906E-06 -1.858014E-06
448199.0000000 5.386079E-05 -3.010309E-05 6.346275E-06 -1.438993E-06 -2.850853E-06 -4.470662E-06 -5.46589E-06 -6.687E-06
155899.0000000 0.0001826227 -0.0001020941 2.153698E-05 -4.884352E-06 -9.552888E-06 -1.486072E-05 -1.924479E-05 -2.484929E-05
59479.6000000 0.0005586325 -0.0003124026 6.58856E-05 -1.493879E-05 -2.968205E-05 -4.663092E-05 -5.626566E-05 -6.793021E-05
24408.1000000 0.001576299 -0.0008824782 0.0001864046 -4.227739E-05 -8.241072E-05 -0.0001279315 -0.0001681395 -0.000219938
10607.0000000 0.004169939 -0.002339258 0.0004945862 -0.0001121405 -0.0002236203 -0.0003521084 -0.0004180269 -0.0004963362
4823.0800000 0.01042776 -0.005877709 0.001248762 -0.0002832662 -0.0005501076 -0.0008520213 -0.001138751 -0.001510983
2274.0800000 0.02465857 -0.01402849 0.003000302 -0.0006803672 -0.001362231 -0.002150678 -0.002509533 -0.002926739
1104.5400000 0.0544866 -0.03159558 0.006870641 -0.001559223 -0.003015736 -0.004660657 -0.006353116 -0.008574245
550.0990000 0.1094152 -0.06581587 0.0147068 -0.003337304 -0.006722274 -0.0106598 -0.0121576 -0.01384885
280.0100000 0.1893356 -0.1223894 0.02886345 -0.006561113 -0.01259995 -0.01941515 -0.0275123 -0.03834684
145.3300000 0.2561724 -0.1904926 0.04902786 -0.01115752 -0.02285648 -0.0367085 -0.03944079 -0.04190377
76.7551000 0.2268474 -0.2170072 0.06391156 -0.01462359 -0.02715659 -0.04117897 -0.06872967 -0.1070907
41.1594000 0.1055708 -0.1173808 0.03765591 -0.008633298 -0.02113804 -0.03736427 -0.01402938 0.02132387
22.3445000 0.05199165 0.1320872 -0.06346137 0.01464739 0.03721168 0.06683735 0.01289964 -0.05710773
12.2293000 0.09691052 0.4300999 -0.2572992 0.06184511 0.1114359 0.1763321 0.4202805 0.7753646
6.7077700 0.09468708 0.4273569 -0.3772640 0.09478115 0.2314628 0.4399191 0.4154218 0.4421097
3.6569400 0.03194821 0.1441234 -0.1060193 0.02513425 -0.004161973 -0.09880462 -0.0960278 -0.6606407
1.9597800 0.002931469 0.01289772 0.3929518 -0.1164814 -0.2449631 -0.7255668 -2.3056310 -4.4525940
1.0175800 0.0002111193 -0.0002726576 0.5959745 -0.2139959 -0.7360778 -1.3708500 1.0185750 8.6920940
0.5129130 -1.653905E-05 -0.0005554224 0.2812188 -0.2099994 0.07004895 2.2233550 2.8776730 -5.9392790
0.1947980 4.265747E-06 -5.978166E-05 0.02272335 0.01313418 1.2774030 1.3085500 -4.9333520 -0.8400572
0.1109690 1.479579E-05 0.0001017909 -0.004227356 0.4029770 0.3956614 -2.7149080 2.0626700 5.7181160
0.0521230 2.379865E-05 9.249085E-05 0.003488431 0.5574989 -0.6769812 0.01730143 2.3161840 -5.7941660
Cr S
0.0244890 1.0000000
Cr S
0.0115100 1.0000000
Cr P
72029.6000000 0.0000030 -0.0000010 0.0000000 0.0000000 0.0000010 0.0000010 -0.0000010
17890.9000000 0.0000220 -0.0000080 -0.0000020 0.0000020 0.0000050 0.0000070 -0.0000070
5678.2800000 0.0001370 -0.0000470 -0.0000110 0.0000140 0.0000310 0.0000350 -0.0000590
2138.7500000 0.0006440 -0.0002230 -0.0000520 0.0000670 0.0001350 0.0002020 -0.0002150
905.8550000 0.0025110 -0.0008720 -0.0002070 0.0002620 0.0005720 0.0006460 -0.0010750
415.6450000 0.0084470 -0.0029470 -0.0006930 0.0008810 0.0017920 0.0026650 -0.0028710
201.6950000 0.0248620 -0.0087710 -0.0020820 0.0026350 0.0057550 0.0064930 -0.0108850
102.0400000 0.0637050 -0.0229140 -0.0054050 0.0068590 0.0139210 0.0208730 -0.0224070
53.3955000 0.1366080 -0.0506670 -0.0120940 0.0152810 0.0336600 0.0366920 -0.0655250
28.7570000 0.2321020 -0.0891160 -0.0210980 0.0268000 0.0533400 0.0863130 -0.0817190
15.8536000 0.3023570 -0.1223120 -0.0296980 0.0374690 0.0883240 0.0825040 -0.1939850
8.8638500 0.2683220 -0.1067880 -0.0250470 0.0322580 0.0606720 0.1830400 -0.1416950
4.9433400 0.1288470 0.0326180 0.0102820 -0.0124160 -0.0055130 -0.1524300 0.2081580
2.6973200 0.0240140 0.2616090 0.0768880 -0.0943420 -0.2993800 -0.4989330 1.6488430
1.4364300 -0.0002360 0.4013360 0.1173220 -0.1479450 -0.4021920 -0.9010930 -1.4462180
0.7485180 -0.0012910 0.3272510 0.1163280 -0.1595740 -0.1927060 1.9311390 -1.8462910
0.3733100 -0.0005730 0.1195440 -0.0450520 0.0422640 1.2394070 -0.0082870 3.6358120
0.1577120 -0.0000330 0.0105100 -0.3724610 0.6008800 0.1442260 -1.7252310 -2.7449690
0.0674840 -0.0000070 0.0002930 -0.5207620 0.4537120 -0.8307840 1.1431100 0.9609530
Cr P
0.0285950 1.0000000
Cr P
0.0121200 1.0000000
Cr D
384.3240000 0.0001660 -0.0001870 -0.0002700 -0.0003980 0.0004530
115.6210000 0.0015330 -0.0017360 -0.0024910 -0.0034880 0.0048530
44.8478000 0.0082730 -0.0094250 -0.0136900 -0.0202480 0.0241550
19.6129000 0.0296280 -0.0339690 -0.0497520 -0.0719540 0.1054670
9.1008300 0.0804320 -0.0949620 -0.1445960 -0.2362580 0.3238140
4.4183200 0.1682550 -0.1972130 -0.2922080 -0.4094040 0.4542210
2.1828700 0.2573470 -0.2639680 -0.2774690 0.0167400 -1.0093700
1.0684000 0.3013010 -0.1771220 0.2057700 1.0070320 -0.3428410
0.5106240 0.2754300 0.1388050 0.6868800 -0.2422900 1.8302970
0.2351410 0.1820770 0.4526330 0.0068000 -1.0046230 -1.6316990
0.1028360 0.0675340 0.3742040 -0.6314930 0.6909580 0.3024500
Cr D
0.0414250 1.0000000
Cr D
0.0166900 1.0000000
Cr F
5.6236000 1.0000000
Cr F
1.9039000 1.0000000
Cr F
0.6445000 1.0000000
Cr F
0.2182000 1.0000000
Cr F
0.0710200 1.0000000
Cr G
4.1121000 1.0000000
Cr G
1.3325000 1.0000000
Cr G
0.4318000 1.0000000
Cr G
0.1482600 1.0000000
Cr H
3.0067000 1.0000000
Cr H
0.8770000 1.0000000
Cr H
0.3265100 1.0000000
Cr I
2.1131000 1.0000000
Cr I
0.8588900 1.0000000
end
basis "Mn_aug-cc-pV5Z" SPHERICAL
Mn S
1.37766E+08 8.842975E-08 -4.218706E-08 1.015457E-08 -2.246625E-09 -4.534252E-09 -7.148E-09 8.949441E-09 -1.066381E-08
2.45640E+07 5.905615E-07 -2.817388E-07 6.782945E-08 -1.500767E-08 -3.003406E-08 -4.720068E-08 6.11075E-08 -7.316027E-08
5.47999E+06 3.42133E-06 -1.632223E-06 3.928614E-07 -8.691633E-08 -1.758309E-07 -2.774238E-07 3.441033E-07 -4.095669E-07
1.46664E+06 1.566036E-05 -7.471311E-06 1.798871E-06 -3.980171E-07 -7.947986E-07 -1.248083E-06 1.62958E-06 -1.952973E-06
454421.0000000 6.063846E-05 -2.893181E-05 6.963577E-06 -1.540586E-06 -3.125609E-06 -4.936711E-06 6.052563E-06 -7.192587E-06
158216.0000000 0.0002053663 -9.800407E-05 2.360275E-05 -5.222482E-06 -1.039025E-05 -1.629371E-05 2.158213E-05 -2.591346E-05
60404.3000000 0.000627818 -0.0002997548 7.217248E-05 -1.596671E-05 -3.253639E-05 -5.147115E-05 6.199578E-05 -7.34907E-05
24793.6000000 0.001771534 -0.0008468121 0.0002041835 -4.518135E-05 -8.943434E-05 -0.0001399872 0.0001890931 -0.0002276235
10772.3000000 0.004687682 -0.002246523 0.0005421183 -0.0001199336 -0.0002457164 -0.0003894882 0.0004590406 -0.0005425268
4895.5400000 0.01172341 -0.005649008 0.001369241 -0.0003030247 -0.0005964197 -0.0009316701 0.001286601 -0.001553473
2306.5600000 0.02769121 -0.01349329 0.003290005 -0.0007279695 -0.001500461 -0.002384126 0.002744429 -0.003235321
1119.5600000 0.06096465 -0.03037651 0.007518812 -0.001664739 -0.003255209 -0.005075251 0.007197225 -0.008728688
557.3810000 0.1213985 -0.06317168 0.01602116 -0.003547631 -0.007379623 -0.01177533 0.01311149 -0.01543349
283.7780000 0.2067236 -0.1169586 0.03113189 -0.00690479 -0.01333239 -0.02073168 0.03103962 -0.03803991
147.4360000 0.2716552 -0.1804917 0.05187931 -0.01152342 -0.02461735 -0.03978041 0.04028608 -0.04719394
78.0227000 0.2296262 -0.1999569 0.0645544 -0.01441381 -0.02607861 -0.0398361 0.07611996 -0.09654593
41.9679000 0.09993531 -0.09135649 0.03109453 -0.006961783 -0.02088826 -0.03723219 -0.003929039 0.01102053
22.8778000 0.04335678 0.1705224 -0.08134397 0.01838929 0.05123107 0.09006454 -0.008212308 0.002268643
12.5845000 0.07097637 0.4562984 -0.2830847 0.0665831 0.1130295 0.1833979 -0.5082019 0.7235714
6.9417000 0.06195771 0.4058134 -0.3683282 0.09026754 0.2466771 0.4676477 -0.3343452 0.6284262
3.8062900 0.01878693 0.1228205 -0.05599023 0.01114062 -0.06508546 -0.2128283 0.08969441 -1.3868730
2.0503100 0.001455711 0.009020458 0.4285509 -0.1232779 -0.2324403 -0.7680324 2.7884720 -3.6182300
1.0683800 -5.045613E-05 -0.001825436 0.5819623 -0.2094592 -0.7884686 -1.2496170 -2.2387070 8.7472240
0.5366060 -8.380837E-05 -0.001093262 0.2496080 -0.1925129 0.2571250 2.4127970 -1.6215140 -6.9446930
0.1832600 -9.776338E-07 -8.298619E-05 0.01728022 0.0752431 1.4735000 0.7227795 5.0502260 1.9204040
0.1052970 9.779516E-06 0.0001053172 -0.004795031 0.4096457 -0.01641997 -2.5218430 -3.4580400 2.7673240
0.0514640 1.146026E-05 5.625668E-05 0.003440433 0.5138881 -0.6176794 0.3302503 -1.2850680 -4.8034180
Mn S
0.0246780 1.0000000
Mn S
0.0118300 1.0000000
Mn P
79296.8000000 0.0000030 -0.0000010 0.0000000 0.0000000 0.0000010 0.0000010 -0.0000010
19317.1000000 0.0000230 -0.0000080 -0.0000020 0.0000020 0.0000050 0.0000080 -0.0000090
6114.1000000 0.0001400 -0.0000490 -0.0000110 0.0000150 0.0000340 0.0000380 -0.0000610
2316.2600000 0.0006490 -0.0002260 -0.0000520 0.0000690 0.0001430 0.0002180 -0.0002580
989.6900000 0.0024900 -0.0008670 -0.0002010 0.0002680 0.0005980 0.0006870 -0.0010900
457.9420000 0.0082780 -0.0028990 -0.0006640 0.0008870 0.0018360 0.0028050 -0.0033360
223.6420000 0.0242560 -0.0085880 -0.0019890 0.0026510 0.0059260 0.0068190 -0.0108790
113.5940000 0.0622630 -0.0224810 -0.0051630 0.0068870 0.0142470 0.0219170 -0.0262170
59.5621000 0.1344250 -0.0500630 -0.0116530 0.0155180 0.0349660 0.0391730 -0.0651420
32.1072000 0.2305460 -0.0890050 -0.0204990 0.0273590 0.0555390 0.0916730 -0.1036590
17.7103000 0.3028020 -0.1231560 -0.0291510 0.0388620 0.0932280 0.0889890 -0.1798150
9.9062100 0.2709290 -0.1081330 -0.0246150 0.0331240 0.0637480 0.1938430 -0.2372120
5.5224300 0.1311240 0.0330910 0.0097150 -0.0123220 -0.0048200 -0.1670910 0.4289330
3.0083200 0.0238760 0.2649160 0.0754410 -0.0993820 -0.3313960 -0.6030080 1.7159450
1.5987300 -0.0013330 0.4034830 0.1132040 -0.1521070 -0.4086080 -0.7469800 -2.1889430
0.8308680 -0.0022010 0.3248540 0.1117760 -0.1564310 -0.1206320 1.9864650 -0.7886070
0.4135380 -0.0008920 0.1174300 -0.0440690 0.0650050 1.2130530 -0.2640370 2.9045500
0.1711080 -0.0000580 0.0101160 -0.3663240 0.6060200 0.0834220 -1.5278200 -2.4975380
0.0721660 -0.0000060 0.0001390 -0.5217500 0.4366030 -0.7984570 1.1102770 0.9969160
Mn P
0.0301650 1.0000000
Mn P
0.0126100 1.0000000
Mn D
435.1000000 0.0001640 -0.0001670 -0.0002640 -0.0003350 0.0004280
130.9820000 0.0015220 -0.0015520 -0.0024650 -0.0031170 0.0040650
50.8816000 0.0082730 -0.0084650 -0.0135790 -0.0173510 0.0224800
22.3008000 0.0300090 -0.0308790 -0.0501340 -0.0644280 0.0881960
10.3552000 0.0825800 -0.0869740 -0.1470570 -0.2031970 0.3015230
5.0152100 0.1735770 -0.1838990 -0.3005680 -0.4122630 0.4548760
2.4679300 0.2626510 -0.2523340 -0.2747340 -0.0104480 -0.8562740
1.2036900 0.2984790 -0.1705240 0.1995370 0.9383060 -0.4854470
0.5741520 0.2656810 0.1226330 0.6304240 -0.1067180 1.6097040
0.2641140 0.1802830 0.4216570 0.0936480 -0.9815340 -1.0002050
0.1151280 0.0766130 0.4069480 -0.5780320 0.4637150 -0.3451560
Mn D
0.0460820 1.0000000
Mn D
0.0184500 1.0000000
Mn F
6.5601000 1.0000000
Mn F
2.2490000 1.0000000
Mn F
0.7710000 1.0000000
Mn F
0.2643000 1.0000000
Mn F
0.0875300 1.0000000
Mn G
4.9372000 1.0000000
Mn G
1.6330000 1.0000000
Mn G
0.5401000 1.0000000
Mn G
0.1925300 1.0000000
Mn H
3.5889000 1.0000000
Mn H
1.0793000 1.0000000
Mn H
0.4178700 1.0000000
Mn I
2.6052000 1.0000000
Mn I
1.1122100 1.0000000
end
basis "Fe_aug-cc-pV5Z" SPHERICAL
Fe S
1.49769E+08 8.65756E-08 -4.466833E-08 1.025471E-08 -2.217427E-09 -4.424824E-09 -7.310611E-09 9.015017E-09 -1.054576E-08
2.67225E+07 5.77912E-07 -2.981708E-07 6.846679E-08 -1.480595E-08 -2.930792E-08 -4.824191E-08 6.106675E-08 -7.056298E-08
5.95900E+06 3.351645E-06 -1.729284E-06 3.96979E-07 -8.583901E-08 -1.71671E-07 -2.839212E-07 3.475829E-07 -4.07978E-07
1.59361E+06 1.535765E-05 -7.923933E-06 1.819651E-06 -3.93507E-07 -7.77332E-07 -1.27829E-06 1.628897E-06 -1.876538E-06
493464.0000000 5.94969E-05 -3.070041E-05 7.047651E-06 -1.523883E-06 -3.05604E-06 -5.060659E-06 6.139742E-06 -7.237094E-06
171790.0000000 0.0002014152 -0.0001039495 2.387774E-05 -5.163835E-06 -1.016453E-05 -1.66875E-05 2.150851E-05 -2.464974E-05
65620.9000000 0.0006149037 -0.0003175045 7.291472E-05 -1.576558E-05 -3.175112E-05 -5.268054E-05 6.302967E-05 -7.478965E-05
26965.6000000 0.001731321 -0.0008949487 0.0002058392 -4.451792E-05 -8.719808E-05 -0.0001428269 0.0001870318 -0.0002128281
11735.3000000 0.004569368 -0.002367812 0.0005451035 -0.000117862 -0.0002386228 -0.0003968842 0.0004667623 -0.0005585257
5343.4300000 0.01139791 -0.005936926 0.001373278 -0.0002970506 -0.0005786208 -0.0009453497 0.001260398 -0.00142342
2522.5000000 0.02686784 -0.01414486 0.003293117 -0.00071215 -0.001450243 -0.002419017 0.002793658 -0.003375476
1226.4300000 0.05910762 -0.03178413 0.007520746 -0.001627578 -0.003150862 -0.005134981 0.00699293 -0.007838124
611.2690000 0.1178426 -0.0660463 0.01604652 -0.003472813 -0.007132634 -0.01195244 0.01347323 -0.01654157
311.3080000 0.2013762 -0.1222703 0.03130265 -0.006786387 -0.01299059 -0.02109359 0.02996288 -0.03319364
161.6240000 0.2660774 -0.1886920 0.05252865 -0.01140447 -0.02399757 -0.04075824 0.04304064 -0.0553315
85.3767000 0.2259862 -0.2090970 0.06605295 -0.0144202 -0.02606463 -0.04137104 0.07114008 -0.07431718
45.7911000 0.0989389 -0.09698896 0.03249377 -0.007112199 -0.02037216 -0.0387337 0.00991124 -0.03576261
24.8677000 0.04932559 0.1731916 -0.08476809 0.01875196 0.05015681 0.09345579 -0.03635768 0.09555264
13.6202000 0.08604376 0.4624772 -0.2950180 0.06800067 0.1171966 0.1922005 -0.4435727 0.4920463
7.4810600 0.07322462 0.3998340 -0.3709547 0.08897549 0.2376384 0.4898034 -0.5159647 1.2092390
4.0881700 0.0211745 0.1152408 -0.03464813 0.005375665 -0.07287353 -0.2420892 0.3276521 -2.5331060
2.1990500 0.001623143 0.008408747 0.4462486 -0.1262455 -0.2495889 -0.8764617 2.9003630 -2.3277190
1.1481500 1.197242E-06 -0.00129691 0.5717586 -0.2047776 -0.7317222 -1.0744520 -2.8382230 8.1954170
0.5772650 -5.963673E-05 -0.0007550238 0.2348678 -0.1813373 0.2562426 2.3517730 -1.0430590 -7.2448810
0.1976350 -7.981802E-07 -6.907416E-05 0.01506233 0.08926755 1.3560610 0.5240434 4.5316650 3.1292460
0.1089860 9.664711E-06 8.777604E-05 -0.003437339 0.4152351 0.05874061 -2.2517260 -3.2699620 1.1613620
0.0532160 9.1322E-06 3.250702E-05 0.003254188 0.4980481 -0.5623917 0.2695895 -1.0260610 -3.8758240
Fe S
0.0255710 1.0000000
Fe S
0.0122900 1.0000000
Fe P
86947.3000000 0.0000020 -0.0000010 0.0000000 0.0000000 0.0000010 0.0000010 0.0000010
21254.0000000 0.0000220 -0.0000080 0.0000020 0.0000030 0.0000050 0.0000080 0.0000100
6741.1400000 0.0001370 -0.0000480 0.0000110 0.0000160 0.0000350 0.0000390 0.0000570
2557.1600000 0.0006330 -0.0002230 0.0000490 0.0000720 0.0001480 0.0002240 0.0002980
1093.5100000 0.0024280 -0.0008580 0.0001900 0.0002850 0.0006300 0.0006930 0.0010240
506.1610000 0.0080880 -0.0028740 0.0006290 0.0009310 0.0019130 0.0028800 0.0038480
247.1390000 0.0238010 -0.0085490 0.0018960 0.0028370 0.0062820 0.0069440 0.0103190
125.4150000 0.0614900 -0.0225280 0.0049400 0.0073090 0.0150250 0.0227470 0.0307110
65.6512000 0.1338960 -0.0506120 0.0112840 0.0168900 0.0376700 0.0406250 0.0617990
35.3079000 0.2315900 -0.0908530 0.0199750 0.0294880 0.0595210 0.0966580 0.1300020
19.4260000 0.3051640 -0.1261670 0.0286520 0.0433150 0.1023020 0.0922040 0.1521010
10.8438000 0.2709610 -0.1087830 0.0234470 0.0342620 0.0667160 0.2132970 0.3802740
6.0435900 0.1290850 0.0380140 -0.0101570 -0.0126420 -0.0046980 -0.2060540 -0.8124970
3.3024500 0.0234320 0.2686010 -0.0737810 -0.1153800 -0.3942540 -0.6970400 -1.5336760
1.7638900 -0.0009120 0.4011180 -0.1060330 -0.1597990 -0.4102480 -0.5861790 2.7453080
0.9213860 -0.0018800 0.3201590 -0.1072140 -0.1624660 -0.0101410 2.0953970 -0.1935220
0.4603730 -0.0007740 0.1178280 0.0388870 0.1157490 1.1891730 -0.6206040 -2.1517710
0.1836130 -0.0000500 0.0103210 0.3560020 0.6334080 -0.0476880 -1.2761030 2.2005390
0.0758570 -0.0000020 -0.0002070 0.5256190 0.3848220 -0.7406230 1.0949440 -1.0191770
Fe P
0.0311470 1.0000000
Fe P
0.0127900 1.0000000
Fe D
489.1150000 0.0001610 -0.0001770 0.0002550 -0.0003430 -0.0004800
147.2080000 0.0015040 -0.0016620 0.0024170 -0.0033700 -0.0041140
57.1278000 0.0082640 -0.0091670 0.0133600 -0.0182450 -0.0251280
25.0429000 0.0303080 -0.0338130 0.0501130 -0.0707720 -0.0908760
11.6672000 0.0833100 -0.0952530 0.1462150 -0.2178620 -0.3569300
5.6825000 0.1734770 -0.2009730 0.3074050 -0.4774330 -0.4983040
2.8132500 0.2614830 -0.2716650 0.2670510 0.1101250 1.2870220
1.3773300 0.2996800 -0.1618990 -0.2621310 1.0166160 -0.1020050
0.6565340 0.2695640 0.1633340 -0.6319990 -0.3807830 -1.4530250
0.3007000 0.1786260 0.4360160 -0.0025160 -0.8475000 1.4203760
0.1301870 0.0691950 0.3688740 0.6017010 0.5934410 -0.2129640
Fe D
0.0515820 1.0000000
Fe D
0.0204400 1.0000000
Fe F
7.5384000 1.0000000
Fe F
2.6229000 1.0000000
Fe F
0.9126000 1.0000000
Fe F
0.3175000 1.0000000
Fe F
0.1066600 1.0000000
Fe G
5.8324000 1.0000000
Fe G
1.9704000 1.0000000
Fe G
0.6657000 1.0000000
Fe G
0.2453900 1.0000000
Fe H
4.2600000 1.0000000
Fe H
1.3156000 1.0000000
Fe H
0.5286200 1.0000000
Fe I
3.1502000 1.0000000
Fe I
1.4049900 1.0000000
end
basis "Co_aug-cc-pV5Z" SPHERICAL
Co S
1.61030E+08 8.662183E-08 -4.556183E-08 1.041562E-08 -2.200797E-09 -4.305752E-09 -7.60024E-09 9.197016E-09 -1.070534E-08
2.87558E+07 5.771763E-07 -3.035847E-07 6.941461E-08 -1.46685E-08 -2.848385E-08 -5.006064E-08 6.187033E-08 -7.038714E-08
6.42324E+06 3.338777E-06 -1.756166E-06 4.01447E-07 -8.482259E-08 -1.662977E-07 -2.938904E-07 3.535327E-07 -4.141923E-07
1.72120E+06 1.525639E-05 -8.024821E-06 1.835009E-06 -3.877784E-07 -7.515459E-07 -1.319357E-06 1.639554E-06 -1.854049E-06
533994.0000000 5.896429E-05 -3.101768E-05 7.090429E-06 -1.498105E-06 -2.944684E-06 -5.21171E-06 6.223594E-06 -7.350041E-06
186194.0000000 0.0001992702 -0.0001048428 2.398084E-05 -5.067913E-06 -9.789564E-06 -1.715261E-05 2.151491E-05 -2.408411E-05
71201.7000000 0.0006077789 -0.0003199314 7.316286E-05 -1.545763E-05 -3.050378E-05 -5.410968E-05 6.389719E-05 -7.638731E-05
29276.2000000 0.001710961 -0.0009016105 0.0002064944 -4.36422E-05 -8.391909E-05 -0.0001466455 0.000186321 -0.0002056945
12742.3000000 0.004517474 -0.00238639 0.000547093 -0.0001155867 -0.0002292077 -0.000407724 0.0004749694 -0.0005763721
5800.5100000 0.01127782 -0.0059881 0.001379359 -0.0002915733 -0.0005578224 -0.0009719138 0.001252974 -0.001362515
2736.9600000 0.02661227 -0.01428063 0.003311503 -0.0006997388 -0.001395052 -0.002489639 0.002859209 -0.003527424
1329.9900000 0.05860637 -0.03211732 0.007570774 -0.001601143 -0.003045922 -0.005291021 0.006940624 -0.007424293
662.6110000 0.1169482 -0.06678496 0.01617381 -0.003420234 -0.006873444 -0.01233031 0.01389573 -0.01758255
337.4150000 0.1999746 -0.1236623 0.03158299 -0.006691847 -0.0125977 -0.02177919 0.02959972 -0.03075095
175.2340000 0.2643784 -0.1908018 0.05307111 -0.01125825 -0.02314866 -0.04215306 0.04516314 -0.06133217
92.6434000 0.2249341 -0.2115468 0.06689319 -0.01427562 -0.02548397 -0.04281763 0.06841808 -0.06129559
49.7576000 0.0990624 -0.09922228 0.03338852 -0.007134768 -0.01958046 -0.04064818 0.01839713 -0.06543693
27.0728000 0.05071482 0.1722946 -0.08553213 0.01848341 0.04772897 0.09666274 -0.05186229 0.1523938
14.8610000 0.08902685 0.4619215 -0.2983211 0.06724484 0.1149297 0.1952451 -0.3974522 0.3484988
8.1812100 0.07586152 0.3996247 -0.3720681 0.08704356 0.2257042 0.5139452 -0.6606775 1.6044000
4.4794100 0.02214222 0.1162798 -0.03313281 0.004998014 -0.06554148 -0.2545005 0.5215581 -3.2744650
2.4119100 0.001717531 0.008604498 0.4476713 -0.1238556 -0.2493425 -0.9219539 2.8381460 -1.4492520
1.2584400 -5.409407E-06 -0.001265293 0.5711223 -0.1989520 -0.6686389 -1.0086430 -2.9706580 7.5471700
0.6312340 -6.718433E-05 -0.0007648586 0.2346370 -0.1759940 0.2041108 2.2646620 -0.8507557 -6.9914700
0.2152970 -7.1786E-07 -6.404352E-05 0.01505834 0.0794452 1.2279070 0.5803464 4.2455590 3.1552020
0.1185100 6.03256E-06 6.372632E-05 -0.003444353 0.4024933 0.1857518 -2.1053590 -2.9372930 0.9784141
0.0572090 6.126313E-06 1.662965E-05 0.003212369 0.5034063 -0.4763281 0.08909444 -1.1409540 -3.6433640
Co S
0.0271660 1.0000000
Co S
0.0129000 1.0000000
Co P
97512.6000000 0.0000020 -0.0000010 0.0000000 0.0000000 0.0000010 0.0000010 0.0000010
23815.1000000 0.0000210 -0.0000070 0.0000020 0.0000030 0.0000050 0.0000080 0.0000110
7540.4300000 0.0001300 -0.0000460 0.0000100 0.0000160 0.0000350 0.0000380 0.0000540
2854.0800000 0.0006050 -0.0002150 0.0000470 0.0000730 0.0001480 0.0002170 0.0003070
1217.6900000 0.0023310 -0.0008320 0.0001850 0.0002900 0.0006340 0.0006900 0.0009720
562.5150000 0.0078070 -0.0028010 0.0006130 0.0009510 0.0019350 0.0028260 0.0040050
274.2740000 0.0230890 -0.0083730 0.0018600 0.0029220 0.0063830 0.0069830 0.0099110
139.1140000 0.0599080 -0.0221600 0.0048640 0.0075360 0.0153400 0.0225410 0.0323030
72.8598000 0.1311200 -0.0500430 0.0111750 0.0175660 0.0386540 0.0413350 0.0594730
39.2448000 0.2283230 -0.0905020 0.0199110 0.0307700 0.0615060 0.0964860 0.1408890
21.6430000 0.3033890 -0.1266680 0.0288090 0.0458540 0.1063540 0.0963110 0.1393220
12.1149000 0.2735320 -0.1113190 0.0240900 0.0367890 0.0726590 0.2187580 0.4563840
6.7691200 0.1339910 0.0327050 -0.0086610 -0.0107860 0.0002670 -0.1991620 -0.9863130
3.7052800 0.0255160 0.2641890 -0.0729530 -0.1231490 -0.4227860 -0.7578960 -1.4009310
1.9790100 -0.0006900 0.4016030 -0.1066760 -0.1705170 -0.4236170 -0.4881940 2.8281690
1.0312700 -0.0018610 0.3244220 -0.1079120 -0.1595630 0.0611960 2.0656540 -0.4544190
0.5136090 -0.0007880 0.1213180 0.0396150 0.1356510 1.1410350 -0.6901820 -1.9262680
0.2042640 -0.0000480 0.0108150 0.3560400 0.6254930 -0.0707680 -1.2064820 2.0851170
0.0838780 -0.0000020 -0.0002510 0.5249090 0.3770670 -0.7197110 1.0635780 -0.9653770
Co P
0.0341420 1.0000000
Co P
0.0139000 1.0000000
Co D
495.2480000 0.0001950 -0.0002260 0.0002980 -0.0004190 -0.0006500
149.0380000 0.0018200 -0.0021170 0.0028410 -0.0040790 -0.0046330
57.8728000 0.0098600 -0.0115060 0.0153800 -0.0218950 -0.0325190
25.3796000 0.0354170 -0.0416730 0.0569320 -0.0830310 -0.1010780
11.8594000 0.0948820 -0.1148500 0.1620180 -0.2568910 -0.4650190
5.7963000 0.1886510 -0.2300360 0.3251240 -0.5037510 -0.3186010
2.8727500 0.2703950 -0.2787220 0.2071440 0.3497610 1.5149910
1.4078360 0.2963470 -0.1090440 -0.3687400 0.9348700 -0.7612670
0.6724070 0.2565590 0.2309180 -0.5808490 -0.6383940 -0.9671680
0.3088350 0.1640550 0.4341780 0.1267060 -0.6372560 1.4433300
0.1342970 0.0605670 0.3146810 0.5876060 0.6254560 -0.4742000
Co D
0.0536190 1.0000000
Co D
0.0214100 1.0000000
Co F
8.5920000 1.0000000
Co F
3.0187000 1.0000000
Co F
1.0606000 1.0000000
Co F
0.3726000 1.0000000
Co F
0.1265500 1.0000000
Co G
6.7723000 1.0000000
Co G
2.3190000 1.0000000
Co G
0.7941000 1.0000000
Co G
0.2974800 1.0000000
Co H
4.9511000 1.0000000
Co H
1.5513000 1.0000000
Co H
0.6387800 1.0000000
Co I
3.6950000 1.0000000
Co I
1.7051400 1.0000000
end
basis "Ni_aug-cc-pV5Z" SPHERICAL
Ni S
1.68793E+08 9.544814E-08 -3.340483E-08 1.123242E-08 -2.340836E-09 -4.519782E-09 -7.967881E-09 9.963678E-09 1.108501E-08
3.01369E+07 6.361561E-07 -2.226369E-07 7.487631E-08 -1.560568E-08 -2.990036E-08 -5.251486E-08 6.665402E-08 7.142717E-08
6.73075E+06 3.680573E-06 -1.288145E-06 4.331184E-07 -9.025955E-08 -1.74651E-07 -3.082074E-07 3.837692E-07 4.312448E-07
1.80337E+06 1.682095E-05 -5.887072E-06 1.980033E-06 -4.126875E-07 -7.891321E-07 -1.384629E-06 1.764347E-06 1.872599E-06
559438.0000000 6.501477E-05 -2.275726E-05 7.651521E-06 -1.594488E-06 -3.093527E-06 -5.466127E-06 6.771079E-06 7.704611E-06
195064.0000000 0.0002197031 -7.691942E-05 2.587536E-05 -5.393313E-06 -1.027782E-05 -1.800365E-05 2.309426E-05 2.410281E-05
74600.7000000 0.0006699143 -0.000234707 7.89247E-05 -1.644642E-05 -3.203877E-05 -5.672168E-05 6.971023E-05 8.084296E-05
30681.7000000 0.001884806 -0.0006612896 0.0002226061 -4.640303E-05 -8.801093E-05 -0.0001538124 0.0001991457 0.0002030273
13360.3000000 0.004971862 -0.001750303 0.0005892384 -0.0001227884 -0.0002404162 -0.0004266789 0.0005193445 0.0006163052
6086.1600000 0.01239603 -0.004393952 0.001483283 -0.0003092679 -0.0005834537 -0.001017047 0.001331023 0.00132153
2874.6200000 0.02919925 -0.01049957 0.003553731 -0.0007407537 -0.00145867 -0.002596287 0.003128397 0.003807283
1398.7200000 0.06417304 -0.02373066 0.00810015 -0.00169022 -0.003169439 -0.005509995 0.007307415 0.007035083
697.9810000 0.1278067 -0.04989615 0.01724042 -0.003598265 -0.007146736 -0.01278063 0.01519845 0.01919484
356.1100000 0.2183849 -0.09438365 0.03348912 -0.007007654 -0.01299317 -0.02249312 0.03067699 0.02784042
185.3460000 0.2897629 -0.1511186 0.05585983 -0.01171488 -0.02384859 -0.04323339 0.04966778 0.06926812
98.2221000 0.2502011 -0.1753137 0.06942521 -0.01467085 -0.02566345 -0.04327035 0.06716041 0.04334989
52.8834000 0.1091251 -0.07893694 0.03279768 -0.006949957 -0.01953197 -0.04001807 0.02675145 0.1003238
28.8424000 0.02418062 0.1862733 -0.09364737 0.02016183 0.05137546 0.1014123 -0.07690265 -0.2282821
15.8664000 0.02017083 0.4711517 -0.3127333 0.07054184 0.1179712 0.1995643 -0.3660499 -0.1788302
8.7493300 0.0158454 0.3940073 -0.3726099 0.08743265 0.2305182 0.5337974 -0.8930662 -2.1632840
4.7948200 0.004573713 0.1124290 -0.01765121 0.0008925969 -0.07602184 -0.2848026 0.9868359 4.6768300
2.5812400 0.000536685 0.01373033 0.4580760 -0.1284879 -0.2736418 -1.0086260 2.7140040 -0.5082154
1.3445000 0.0003285652 0.005757963 0.5616617 -0.1992698 -0.6668219 -0.8589707 -3.5491840 -6.1630500
0.6723740 0.0001056374 0.002067697 0.2239313 -0.1687038 0.2779595 2.2571350 -0.1082087 6.7552350
0.2246400 1.152728E-05 0.0001166264 0.01414205 0.09663179 1.1848110 0.3158366 3.7403580 -4.1776870
0.1201920 -4.982873E-06 -2.380527E-05 -0.0004402952 0.4091717 0.1453091 -1.8931340 -2.9469910 0.6315692
0.0581540 2.888491E-06 6.345831E-06 0.007001775 0.4865605 -0.4475209 0.1382195 -0.7564774 2.6580060
Ni S
0.0277230 1.0000000
Ni S
0.0132200 1.0000000
Ni P
104158.0000000 0.0000020 -0.0000010 0.0000000 0.0000000 0.0000010 0.0000010 0.0000010
25289.1000000 0.0000220 -0.0000080 0.0000020 0.0000030 0.0000050 0.0000080 0.0000120
7974.0600000 0.0001360 -0.0000490 0.0000100 0.0000200 0.0000380 0.0000420 0.0000570
3013.0100000 0.0006310 -0.0002270 0.0000450 0.0000900 0.0001590 0.0002340 0.0003470
1286.4100000 0.0024210 -0.0008730 0.0001770 0.0003670 0.0006800 0.0007520 0.0010250
595.8550000 0.0080490 -0.0029190 0.0005840 0.0011620 0.0020540 0.0030100 0.0044820
291.6560000 0.0236160 -0.0086590 0.0017620 0.0036420 0.0067570 0.0074940 0.0102930
148.5440000 0.0608610 -0.0227740 0.0045630 0.0090810 0.0160650 0.0237130 0.0357430
78.0737000 0.1326030 -0.0512130 0.0104840 0.0217340 0.0405400 0.0440050 0.0609110
42.1478000 0.2304730 -0.0925330 0.0185790 0.0366690 0.0640660 0.1004120 0.1565060
23.2599000 0.3051620 -0.1290760 0.0269710 0.0574590 0.1113860 0.1054620 0.1436090
13.0121000 0.2713690 -0.1101780 0.0214740 0.0404440 0.0739190 0.2291670 0.5343820
7.2639900 0.1296230 0.0409760 -0.0095980 -0.0122870 -0.0105620 -0.2527370 -1.4083180
3.9735700 0.0240140 0.2728100 -0.0691480 -0.1720000 -0.4813110 -0.8566420 -0.9573860
2.1215600 -0.0003590 0.4016420 -0.0955710 -0.1964310 -0.3964750 -0.2477960 3.1038920
1.1051500 -0.0014620 0.3161390 -0.0989250 -0.1609770 0.2149210 2.1207050 -1.3693890
0.5499500 -0.0006140 0.1168000 0.0364500 0.2715720 1.0646580 -1.0861120 -1.1437640
0.2107400 -0.0000300 0.0100110 0.3447120 0.6358310 -0.2559500 -0.8818430 1.7910530
0.0847310 -0.0000010 -0.0004900 0.5277500 0.2721880 -0.6598570 1.0128000 -1.0027610
Ni P
0.0339020 1.0000000
Ni P
0.0135600 1.0000000
Ni D
568.8665000 0.0001770 -0.0001870 -0.0002700 -0.0003750 -0.0005660
171.2501000 0.0016650 -0.0017630 -0.0025840 -0.0038030 -0.0042150
66.4919500 0.0091530 -0.0097180 -0.0142000 -0.0201480 -0.0290040
29.2054100 0.0334810 -0.0357770 -0.0531960 -0.0793150 -0.0931450
13.6784800 0.0909020 -0.0994580 -0.1524600 -0.2408380 -0.4227470
6.6978800 0.1833980 -0.2028120 -0.3182580 -0.5200670 -0.4171620
3.3258500 0.2663610 -0.2604240 -0.2569500 0.2694850 1.4691090
1.6314800 0.2945410 -0.1462650 0.2828580 0.9484220 -0.5187500
0.7790140 0.2588860 0.1412140 0.6045360 -0.4613840 -1.1373440
0.3575460 0.1730030 0.4004590 0.0384770 -0.7282930 1.3353250
0.1551630 0.0702410 0.4007580 -0.5667860 0.4956350 -0.2368740
Ni D
0.0614020 1.0000000
Ni D
0.0243000 1.0000000
Ni F
9.8029000 1.0000000
Ni F
3.4936000 1.0000000
Ni F
1.2451000 1.0000000
Ni F
0.4437000 1.0000000
Ni F
0.1538800 1.0000000
Ni G
7.9356000 1.0000000
Ni G
2.7648000 1.0000000
Ni G
0.9633000 1.0000000
Ni G
0.3682800 1.0000000
Ni H
5.8076000 1.0000000
Ni H
1.8526000 1.0000000
Ni H
0.7879800 1.0000000
Ni I
4.3549000 1.0000000
Ni I
2.1037100 1.0000000
end
basis "Cu_aug-cc-pV5Z" SPHERICAL
Cu S
1.93188E+08 8.189248E-08 -4.611013E-08 1.01842E-08 -2.054681E-09 3.816605E-09 -7.75724E-09 9.028583E-09 1.07597E-08
3.39452E+07 5.579701E-07 -3.141616E-07 6.939965E-08 -1.400309E-08 2.582606E-08 -5.227556E-08 6.205817E-08 7.162208E-08
7.51046E+06 3.254124E-06 -1.832284E-06 4.046744E-07 -8.164118E-08 1.519524E-07 -3.091952E-07 3.578757E-07 4.30389E-07
2.00199E+06 1.494164E-05 -8.412987E-06 1.858592E-06 -3.75028E-07 6.903629E-07 -1.39586E-06 1.665776E-06 1.905813E-06
619378.0000000 5.78762E-05 -3.259135E-05 7.198169E-06 -1.452141E-06 2.709545E-06 -5.521331E-06 6.346135E-06 7.718964E-06
215606.0000000 0.0001959305 -0.0001103469 2.43847E-05 -4.920629E-06 9.02917E-06 -1.822235E-05 2.1939E-05 2.473676E-05
82327.1000000 0.0005988528 -0.000337451 7.456294E-05 -1.504137E-05 2.817161E-05 -5.752983E-05 6.543424E-05 8.09436E-05
33788.4000000 0.0016910 -0.0009538171 0.0002110638 -4.259474E-05 7.782505E-05 -0.0001566716 0.0001908891 0.0002110522
14670.0000000 0.004482558 -0.002534704 0.0005615915 -0.0001132857 0.0002131374 -0.0004363848 0.0004902082 0.0006186246
6657.4400000 0.01124215 -0.006388537 0.001422427 -0.0002871116 0.0005221431 -0.001048344 0.001294337 0.00140125
3130.2600000 0.02664563 -0.01530315 0.003432886 -0.0006925917 0.001309502 -0.002689174 0.002982099 0.003844742
1515.6100000 0.05887107 -0.03452258 0.007881403 -0.001591691 0.002879448 -0.005765512 0.007234214 0.00764981
752.5880000 0.1175196 -0.07182859 0.01689595 -0.003411485 0.006499505 -0.01341487 0.01461464 0.01947297
382.2490000 0.1999504 -0.1324045 0.03299686 -0.006677064 0.01195541 -0.02383053 0.03095278 0.03126618
198.2370000 0.2605024 -0.2017660 0.0552177 -0.01118545 0.0218018 -0.04568414 0.04734078 0.06932423
104.8100000 0.2154194 -0.2178903 0.06840131 -0.01394792 0.02363852 -0.04575431 0.07000877 0.05504615
56.3885000 0.09248247 -0.09441542 0.03122147 -0.006364561 0.01706798 -0.04125506 0.01629399 0.08460341
30.7830000 0.05710446 0.1874571 -0.09635215 0.01991809 -0.04783859 0.1103493 -0.0583935 -0.1993583
16.9770000 0.1024003 0.4663918 -0.3138457 0.06774441 -0.1097524 0.2148842 -0.4104935 -0.3185230
9.3972500 0.08323474 0.3836915 -0.3649343 0.08134341 -0.2027580 0.5522145 -0.7896262 -2.0181030
5.1723800 0.02348642 0.1079329 -0.008879992 -0.0008995035 0.07260363 -0.3395265 0.9308371 4.6893680
2.7953500 0.001775061 0.007742901 0.4608336 -0.1219713 0.2307255 -0.9771007 2.5330430 -0.5933257
1.4589000 -4.661882E-05 -0.001244704 0.5618870 -0.1883443 0.5765951 -0.8808593 -3.1586610 -5.9757640
0.7287110 -8.666474E-05 -0.0007418943 0.2229206 -0.1623329 -0.1570176 2.1966870 -0.4007620 6.3988290
0.2376420 -1.068949E-06 -4.73181E-05 0.01340137 0.09426046 -1.0919780 0.4386372 3.8540990 -3.6822160
0.1278210 1.298399E-07 2.312508E-05 -0.003370102 0.3962220 -0.2691323 -1.8178740 -2.8874570 0.2025323
0.0618150 -5.102737E-07 -1.379905E-05 0.00306508 0.4850819 0.3516467 0.003019659 -0.9069599 2.7822760
Cu S
0.0293030 1.0000000
Cu S
0.0138900 1.0000000
Cu P
110294.0000000 0.0000020 -0.0000010 0.0000000 0.0000000 0.0000010 0.0000010 0.0000010
26939.1000000 0.0000220 -0.0000080 0.0000020 0.0000030 0.0000060 0.0000080 0.0000110
8550.7100000 0.0001360 -0.0000490 0.0000100 0.0000190 0.0000390 0.0000410 0.0000600
3246.1900000 0.0006300 -0.0002280 0.0000440 0.0000840 0.0001650 0.0002330 0.0003200
1388.4600000 0.0024180 -0.0008780 0.0001720 0.0003430 0.0007040 0.0007420 0.0010770
642.4740000 0.0080870 -0.0029530 0.0005700 0.0010900 0.0021380 0.0030220 0.0041610
313.5700000 0.0239050 -0.0088260 0.0017360 0.0034460 0.0070800 0.0075130 0.0109750
159.1610000 0.0619710 -0.0233640 0.0045200 0.0086380 0.0169610 0.0241350 0.0335730
83.4414000 0.1350660 -0.0525890 0.0104050 0.0207180 0.0427860 0.0443790 0.0662350
45.0196000 0.2334730 -0.0946250 0.0183320 0.0347140 0.0672780 0.1022350 0.1425030
24.8894000 0.3054990 -0.1304500 0.0263810 0.0541220 0.1165020 0.1040660 0.1738220
13.9731000 0.2676760 -0.1081600 0.0201860 0.0363680 0.0755100 0.2338940 0.4655980
7.8257100 0.1264990 0.0466870 -0.0102500 -0.0125560 -0.0166890 -0.2861980 -1.3584250
4.2863200 0.0230210 0.2780770 -0.0680540 -0.1622150 -0.5141990 -0.8434390 -0.8867940
2.2903400 -0.0006410 0.4021830 -0.0914970 -0.1771880 -0.3794090 -0.1843620 2.9226280
1.1934200 -0.0016270 0.3112960 -0.0949500 -0.1563550 0.2313430 2.0703390 -1.1758410
0.5937650 -0.0006570 0.1125510 0.0364060 0.2360190 1.0614750 -1.1076600 -1.2549040
0.2239870 -0.0000330 0.0093970 0.3398340 0.6412110 -0.2667340 -0.8528460 1.8420450
0.0890260 -0.0000010 -0.0005000 0.5281230 0.2955020 -0.6195930 1.0166690 -1.0455610
Cu P
0.0352130 1.0000000
Cu P
0.0139300 1.0000000
Cu D
732.8930000 0.0001250 -0.0001550 0.0001840 -0.0002570 -0.0003830
220.7530000 0.0011980 -0.0014880 0.0018070 -0.0027730 -0.0032850
85.6268000 0.0068360 -0.0085270 0.0102770 -0.0147450 -0.0211250
37.7178000 0.0262600 -0.0329550 0.0404270 -0.0622900 -0.0767360
17.7647000 0.0742730 -0.0955650 0.1197510 -0.1862120 -0.3193880
8.7641500 0.1588570 -0.2099910 0.2799060 -0.4970340 -0.6162490
4.4178660 0.2458580 -0.2920560 0.2845770 0.0051970 1.2229320
2.2180390 0.2865090 -0.1738440 -0.2072750 0.9952550 0.2286340
1.0935310 0.2665050 0.1426460 -0.5788020 -0.0964500 -1.6101430
0.5230910 0.1965650 0.3835540 -0.1622250 -0.9197540 1.0269660
0.2384750 0.1005970 0.3616940 0.5200430 0.2428820 0.3819150
Cu D
0.1000260 1.0000000
Cu D
0.0419500 1.0000000
Cu F
10.9131000 1.0000000
Cu F
3.9063000 1.0000000
Cu F
1.3982000 1.0000000
Cu F
0.5005000 1.0000000
Cu F
0.1733900 1.0000000
Cu G
8.8476000 1.0000000
Cu G
3.1256000 1.0000000
Cu G
1.1042000 1.0000000
Cu G
0.4263700 1.0000000
Cu H
6.5490000 1.0000000
Cu H
2.1024000 1.0000000
Cu H
0.9050900 1.0000000
Cu I
4.9428000 1.0000000
Cu I
2.4474100 1.0000000
end
basis "Zn_aug-cc-pV5Z" SPHERICAL
Zn S
1.87413E+08 1.009014E-07 -3.115741E-08 1.176468E-08 -2.356493E-09 6.708866E-09 -9.317884E-09 1.206066E-08 1.288013E-08
3.35127E+07 6.704747E-07 -2.070312E-07 7.81863E-08 -1.565939E-08 4.41662E-08 -6.155607E-08 8.110169E-08 7.963494E-08
7.50475E+06 3.863166E-06 -1.192935E-06 4.504171E-07 -9.022205E-08 2.575365E-07 -3.573416E-07 4.60205E-07 5.028311E-07
2.01787E+06 1.756108E-05 -5.422776E-06 2.048043E-06 -4.101783E-07 1.154012E-06 -1.609881E-06 2.130959E-06 2.04487E-06
628578.0000000 6.747146E-05 -2.083826E-05 7.867565E-06 -1.575992E-06 4.513571E-06 -6.255093E-06 8.004527E-06 8.997462E-06
220163.0000000 0.0002265652 -6.998988E-05 2.643679E-05 -5.294514E-06 1.483194E-05 -2.072444E-05 2.765382E-05 2.548089E-05
84595.2000000 0.0006864596 -0.0002122319 8.013127E-05 -1.605261E-05 4.621034E-05 -6.392044E-05 8.09931E-05 9.502563E-05
34955.5000000 0.001919556 -0.0005944122 0.0002246143 -4.498259E-05 0.0001252604 -0.0001754269 0.000236727 0.000205759
15290.3000000 0.005035036 -0.001565121 0.0005912514 -0.0001184624 0.0003431994 -0.0004736661 0.0005928609 0.000732222
6994.9300000 0.01249183 -0.003912825 0.00148082 -0.0002965895 0.000820361 -0.001152085 0.001574959 0.001279062
3316.5900000 0.02931174 -0.009329174 0.003533956 -0.0007083659 0.002066898 -0.002846504 0.003517111 0.004583798
1619.2400000 0.06427367 -0.02109918 0.00803224 -0.001609791 0.004419789 -0.006230027 0.008651605 0.006488435
810.3430000 0.1280292 -0.04460857 0.01708455 -0.003429679 0.01011367 -0.01389848 0.01689628 0.02369604
414.3930000 0.2196143 -0.08543854 0.03323558 -0.00667783 0.01809426 -0.02572496 0.03686833 0.02360841
216.0580000 0.2943285 -0.1398518 0.05573178 -0.01124816 0.03416662 -0.04674972 0.05445003 0.09186954
114.6350000 0.2592639 -0.1674907 0.07004526 -0.01419067 0.03593265 -0.05304136 0.08690671 0.01584593
61.7623000 0.1154133 -0.07864897 0.03460894 -0.007119783 0.03074112 -0.03846676 0.01740443 0.1832209
33.6924000 0.01748179 0.1871467 -0.09417457 0.01964233 -0.07752629 0.09700309 -0.05212573 -0.3620858
18.5315000 0.00123447 0.4773740 -0.3185785 0.06866033 -0.1679194 0.2750132 -0.5511726 -0.2562035
10.2144000 1.030887E-05 0.3974608 -0.3740136 0.08451691 -0.3562499 0.6149135 -1.1543500 -2.6784160
5.5942800 5.407386E-05 0.1119124 -0.007223424 -0.002558593 0.1776982 -0.4648242 2.1468370 8.3186980
3.0096800 -9.020925E-05 0.01021018 0.4699051 -0.1246873 0.4749129 -1.4688170 2.4632420 -7.7549970
1.5668400 1.229205E-05 0.001535466 0.5650018 -0.1981732 0.8521909 -0.06123386 -6.0927930 0.5798922
0.7814370 -1.291299E-05 0.0003513273 0.2128446 -0.1626983 -0.7724873 2.5333260 3.2604830 4.4806790
0.2581180 5.053007E-06 8.700326E-06 0.01020773 0.1212677 -1.4319140 -1.4838310 2.0784120 -7.9856680
0.1385560 -4.083295E-06 8.085928E-06 -0.003216647 0.4147624 0.4991946 -0.9440243 -4.0424470 7.9331330
0.0661710 1.77407E-06 -4.465779E-06 0.0009813901 0.4840872 0.5499585 0.9934343 1.7426680 -2.6833390
Zn S
0.0309860 1.0000000
Zn S
0.0145100 1.0000000
Zn P
110349.0000000 0.0000030 -0.0000010 0.0000000 0.0000000 -0.0000010 0.0000010 0.0000010
26971.3000000 0.0000250 -0.0000090 0.0000020 0.0000030 -0.0000070 0.0000090 0.0000110
8560.0700000 0.0001540 -0.0000570 0.0000110 0.0000190 -0.0000440 0.0000470 0.0000750
3248.8000000 0.0007110 -0.0002660 0.0000490 0.0000840 -0.0001870 0.0002580 0.0003070
1389.4100000 0.0027260 -0.0010230 0.0001900 0.0003350 -0.0007860 0.0008400 0.0013430
643.0430000 0.0090780 -0.0034260 0.0006280 0.0010780 -0.0024190 0.0033290 0.0039790
314.0050000 0.0266470 -0.0101780 0.0018980 0.0033420 -0.0078320 0.0084050 0.0135080
159.4890000 0.0683490 -0.0266840 0.0049050 0.0084110 -0.0188920 0.0262100 0.0315180
83.6662000 0.1462290 -0.0590440 0.0110910 0.0195690 -0.0460950 0.0483260 0.0812240
45.1574000 0.2463660 -0.1036450 0.0191100 0.0325670 -0.0721870 0.1064260 0.1177440
24.9630000 0.3093570 -0.1371860 0.0264040 0.0477820 -0.1187060 0.1112430 0.2545370
14.0043000 0.2518340 -0.0980300 0.0170480 0.0279570 -0.0688450 0.2196340 0.2804660
7.8326700 0.1075770 0.0782840 -0.0167770 -0.0245300 0.0612550 -0.3785060 -1.3817560
4.2841000 0.0186230 0.3068960 -0.0722810 -0.1464900 0.5482940 -0.8342830 -0.5845020
2.2890100 0.0018400 0.4020910 -0.0888340 -0.1492570 0.2972820 0.0346510 2.8319550
1.1943600 0.0005260 0.2839960 -0.0855010 -0.1363180 -0.2716010 1.9667590 -1.4030820
0.5942580 0.0001340 0.0869280 0.0514770 0.1989520 -1.0379400 -1.2248450 -1.0866400
0.2269140 0.0000180 0.0058540 0.3482630 0.6520570 0.2883290 -0.7377320 1.8537790
0.0901790 -0.0000030 -0.0000370 0.5207130 0.3101190 0.5829240 0.9916440 -1.1119850
Zn P
0.0357180 1.0000000
Zn P
0.0141500 1.0000000
Zn D
854.1223000 0.0001100 0.0001540 0.0001680 0.0002020 -0.0003210
257.9496000 0.0010600 0.0014840 0.0016860 0.0022920 -0.0028130
100.2319000 0.0061270 0.0086150 0.0095520 0.0119480 -0.0180280
44.1762100 0.0242270 0.0343280 0.0391690 0.0534890 -0.0679850
20.7847600 0.0705680 0.1026560 0.1185400 0.1599570 -0.2814680
10.2275600 0.1554220 0.2346230 0.3060170 0.4633290 -0.6396470
5.1512410 0.2464650 0.3308580 0.2800330 0.0018920 1.0829690
2.5908470 0.2908540 0.1664140 -0.3570440 -0.9592480 0.4414690
1.2858010 0.2696230 -0.2191500 -0.5566930 0.1085530 -1.6892300
0.6253440 0.1932020 -0.4171790 -0.0034070 0.9818850 0.9011120
0.2939430 0.0928240 -0.2879880 0.5550480 -0.3019870 0.6121440
Zn D
0.1289970 1.0000000
Zn D
0.0566100 1.0000000
Zn F
12.1669000 1.0000000
Zn F
4.3915000 1.0000000
Zn F
1.5850000 1.0000000
Zn F
0.5721000 1.0000000
Zn F
0.2010100 1.0000000
Zn G
9.6299000 1.0000000
Zn G
3.3924000 1.0000000
Zn G
1.1951000 1.0000000
Zn G
0.4613900 1.0000000
Zn H
7.4738000 1.0000000
Zn H
2.4250000 1.0000000
Zn H
1.0655400 1.0000000
Zn I
5.5487000 1.0000000
Zn I
2.7941400 1.0000000
end
basis "Ga_aug-cc-pV5Z" SPHERICAL
Ga S
108615220.0000000 0.00000024 -0.00000007 0.00000003 -0.000000007
16264540.0000000 0.00000186 -0.00000058 0.00000022 -0.000000051
3700111.6000000 0.00000980 -0.00000303 0.00000116 -0.000000270
1047169.1000000 0.00004152 -0.00001287 0.00000491 -0.000001142
341067.5700000 0.00015205 -0.00004714 0.00001798 -0.000004183
122771.5400000 0.00050077 -0.0001553 0.0000592 -0.000013781
47659.5780000 0.0015187 -0.0004718 0.0001801 -0.000041882
19633.3540000 0.0043025 -0.0013405 0.0005114 -0.000119023
8488.7347000 0.0114523 -0.0035955 0.0013740 -0.0003196
3823.1381000 0.0285640 -0.0091016 0.0034818 -0.0008107
1784.4755000 0.0657485 -0.0216360 0.0083169 -0.0019360
860.0530500 0.1352895 -0.0473365 0.0183180 -0.0042722
426.6986700 0.2345514 -0.0924997 0.0363903 -0.0084945
217.2616100 0.3078351 -0.1504351 0.0608083 -0.0142709
112.9698700 0.2529947 -0.1721227 0.0732939 -0.0172681
59.4494410 0.0960104 -0.0440179 0.0197416 -0.0047782
30.7822560 0.0097885 0.2973828 -0.1612970 0.0394927
16.4232120 0.0005912 0.5279748 -0.4021948 0.1027200
8.7578890 -0.0000554 0.3008905 -0.2927248 0.0773529
4.4096290 0.0000138 0.0458819 0.2706942 -0.0849565
2.2494490 -0.0000642 0.0012828 0.6359759 -0.2219834
1.1261150 0.0000169 0.0012588 0.3702489 -0.2532089
Ga S
0.5154860 1.0000000
Ga S
0.2425780 1.0000000
Ga S
0.1070860 1.0000000
Ga S
0.0469880 1.0000000
Ga S
0.0173010 1.0000000
Ga P
32152.1900000 0.0000283 -0.0000107 0.0000017
7609.3842000 0.0002529 -0.0000958 0.0000158
2471.4744000 0.0014686 -0.0005582 0.0000908
946.0636300 0.0065627 -0.0025040 0.0004120
401.9471100 0.0238023 -0.0091996 0.0014984
183.6468800 0.0708945 -0.0279973 0.0046252
88.5332640 0.1676384 -0.0688746 0.0112713
44.2703550 0.2959754 -0.1273843 0.0213212
22.7230830 0.3488610 -0.1585889 0.0259523
11.8231410 0.2175496 -0.0424968 0.0066320
6.0421350 0.0520511 0.2441440 -0.0501704
3.0317540 0.0034378 0.4459111 -0.0842977
1.4933660 0.0009833 0.3529522 -0.0903023
Ga P
0.7097270 1.0000000
Ga P
0.2485930 1.0000000
Ga P
0.0943950 1.0000000
Ga P
0.0358870 1.0000000
Ga P
0.0110500 1.0000000
Ga D
1040.5046000 0.0000892
314.5971400 0.0008625
122.7876000 0.0050094
54.7603690 0.0199649
26.2989440 0.0583214
13.2634450 0.1316868
6.8850650 0.2218676
3.5795250 0.2825059
1.8315640 0.2831989
Ga D
0.9129090 1.0000000
Ga D
0.4353400 1.0000000
Ga D
0.1885180 1.0000000
Ga D
0.0758000 1.0000000
Ga D
0.0260000 1.0000000
Ga F
0.1340000 1.0000000
Ga F
0.2826000 1.0000000
Ga F
0.5960000 1.0000000
Ga F
0.0511000 1.0000000
Ga G
0.2750000 1.0000000
Ga G
0.6146000 1.0000000
Ga G
0.1140000 1.0000000
Ga H
0.4986000 1.0000000
Ga H
0.2540000 1.0000000
end
basis "Ge_aug-cc-pV5Z" SPHERICAL
Ge S
122001190.0000000 0.00000022 -0.00000007 0.00000003 -0.000000007
18257470.0000000 0.00000175 -0.00000054 0.00000021 -0.000000054
4150821.5000000 0.00000920 -0.00000286 0.00000110 -0.000000283
1174101.8000000 0.00003899 -0.00001213 0.00000467 -0.000001120
382309.1500000 0.0001428 -0.00004443 0.00001713 -0.000004391
137607.9600000 0.0004703 -0.0001464 0.0000564 -0.000014461
53419.2420000 0.0014267 -0.0004447 0.0001715 -0.000043965
22005.7560000 0.0040434 -0.0012637 0.0004872 -0.0001249
9513.8479000 0.0107732 -0.0033920 0.0013097 -0.0003358
4284.1756000 0.0269273 -0.0085979 0.0033232 -0.0008525
1999.1664000 0.0622374 -0.0204964 0.0079591 -0.0020424
963.2471600 0.1290382 -0.0450571 0.0176097 -0.0045245
477.8050000 0.2267312 -0.0887922 0.0352576 -0.0090744
243.3158900 0.3048903 -0.1466299 0.0597687 -0.0154483
126.6399900 0.2617662 -0.1743140 0.0747406 -0.0194338
66.7835790 0.1076348 -0.0611656 0.0277863 -0.0073289
34.4160840 0.0126234 0.2716690 -0.1472878 0.0396485
18.3728140 0.0003918 0.5280226 -0.3974202 0.1121796
9.8054610 0.0000812 0.3240138 -0.3205666 0.0935686
4.9694030 -0.0000489 0.0544177 0.2331968 -0.0806459
2.5486230 -0.00003170 0.0014463 0.6424890 -0.2501109
1.2845940 -0.00000109 0.0014248 0.3966684 -0.2978099
Ge S
0.5833530 1.0000000
Ge S
0.2934390 1.0000000
Ge S
0.1326720 1.0000000
Ge S
0.0592390 1.0000000
Ge S
0.0242740 1.0000000
Ge P
32314.9700000 0.0000316 -0.0000122 0.0000024
7648.2002000 0.0002820 -0.0001084 0.0000214
2484.2114000 0.0016353 -0.0006311 0.0001243
951.0030500 0.0072864 -0.0028243 0.0005589
404.0483300 0.0262931 -0.0103317 0.0020383
184.6035400 0.0775943 -0.0312102 0.0062016
88.9641280 0.1803653 -0.0755954 0.0150106
44.4477420 0.3095354 -0.1362944 0.0274127
22.7990750 0.3454752 -0.1590150 0.0317796
11.8359280 0.1963290 -0.0149805 0.0009228
6.0112940 0.0409068 0.2868225 -0.0698342
2.9957840 0.0024197 0.4626656 -0.1119600
1.4695700 0.0008003 0.3168505 -0.0993565
Ge P
0.6906810 1.0000000
Ge P
0.2861600 1.0000000
Ge P
0.1177420 1.0000000
Ge P
0.0473850 1.0000000
Ge P
0.0175930 1.0000000
Ge D
1226.7982000 0.0000763
371.2322300 0.0007425
144.8909900 0.0043756
64.6041300 0.0179257
31.0397370 0.0539253
15.6438700 0.1257191
8.1258220 0.2191566
4.2397620 0.2860662
2.1863860 0.2896504
Ge D
1.1038710 1.0000000
Ge D
0.5338110 1.0000000
Ge D
0.2313550 1.0000000
Ge D
0.0953000 1.0000000
Ge D
0.0364000 1.0000000
Ge F
0.1630000 1.0000000
Ge F
0.3297000 1.0000000
Ge F
0.6709000 1.0000000
Ge F
0.0705000 1.0000000
Ge G
0.3160000 1.0000000
Ge G
0.7034000 1.0000000
Ge G
0.1460000 1.0000000
Ge H
0.5815000 1.0000000
Ge H
0.3200000 1.0000000
end
basis "As_aug-cc-pV5Z" SPHERICAL
As S
137507530.0000000 0.00000021 -0.00000007 0.00000003 -0.000000007
20515052.0000000 0.00000163 -0.00000051 0.00000020 -0.000000055
4648716.4000000 0.00000865 -0.00000270 0.00000105 -0.000000289
1311264.6000000 0.00003676 -0.00001147 0.00000447 -0.000001230
426185.8600000 0.00013488 -0.00004210 0.00001640 -0.000004517
153237.0600000 0.00044460 -0.0001388 0.00005404 -0.000014884
59459.4040000 0.0013488 -0.0004218 0.0001643 -0.000045265
24492.8120000 0.0038231 -0.0011984 0.0004669 -0.000128582
10590.2530000 0.0101908 -0.0032174 0.0012552 -0.000345801
4769.7841000 0.0255027 -0.0081598 0.0031869 -0.000878031
2226.3698000 0.0591104 -0.0194834 0.0076432 -0.0021073
1073.0862000 0.1232888 -0.0429787 0.0169669 -0.0046817
532.5005900 0.2191743 -0.0852987 0.0341909 -0.0094558
271.2975500 0.3013612 -0.1428402 0.0587287 -0.0162990
141.3119500 0.2694892 -0.1757282 0.0758856 -0.0212138
74.5844330 0.1191270 -0.0764127 0.0350614 -0.0098944
38.2983380 0.0156980 0.2466575 -0.1338623 0.0386379
20.4691300 0.0002047 0.5253824 -0.3913634 0.1188893
10.9395780 0.0002236 0.3459724 -0.3462820 0.1088990
5.5903670 -0.0001168 0.0639533 0.1941327 -0.0722079
2.8828590 0.00000419 0.0018299 0.6451986 -0.2718000
1.4660860 -0.00002167 0.0015645 0.4234813 -0.3371662
As S
0.6748390 1.0000000
As S
0.3463990 1.0000000
As S
0.1592890 1.0000000
As S
0.0721090 1.0000000
As S
0.0294180 1.0000000
As P
34166.1610000 0.0000322 -0.0000126 0.0000028
8086.5608000 0.0002868 -0.0001119 0.0000249
2626.5114000 0.0016633 -0.0006516 0.0001451
1005.3950000 0.0074125 -0.0029173 0.0006504
427.1273500 0.0267512 -0.0106738 0.0023818
195.1511300 0.0788944 -0.0322455 0.0072207
94.0543080 0.1829916 -0.0779731 0.0175318
46.9998800 0.3124941 -0.1401038 0.0317414
24.1174570 0.3445322 -0.1607132 0.0365449
12.5199820 0.1916436 -0.0076703 -0.0016024
6.3573250 0.0387136 0.3007983 -0.0824644
3.1680520 0.0022418 0.4715878 -0.1344372
1.5534810 0.0007209 0.3032064 -0.1051686
As P
0.7103250 1.0000000
As P
0.3209550 1.0000000
As P
0.1393570 1.0000000
As P
0.0584100 1.0000000
As P
0.0220430 1.0000000
As D
1424.4506000 0.0000666
431.0667600 0.0006537
168.1286400 0.0039041
74.8667240 0.0163919
35.9458550 0.0506232
18.0984740 0.1211021
9.4057800 0.2168169
4.9239040 0.2887452
2.5564930 0.2947769
As D
1.3042330 1.0000000
As D
0.6371180 1.0000000
As D
0.2757950 1.0000000
As D
0.1153000 1.0000000
As D
0.0488000 1.0000000
As F
0.1960000 1.0000000
As F
0.3859000 1.0000000
As F
0.7599000 1.0000000
As F
0.0899000 1.0000000
As G
0.3700000 1.0000000
As G
0.8092000 1.0000000
As G
0.1655000 1.0000000
As H
0.6773000 1.0000000
As H
0.3668000 1.0000000
end
basis "Se_aug-cc-pV5Z" SPHERICAL
Se S
154432250.0000000 0.00000019 -0.00000006 0.00000002 -0.000000007
23129212.0000000 0.00000151 -0.00000047 0.00000019 -0.000000054
5261792.9000000 0.00000796 -0.00000249 0.00000098 -0.000000287
1488816.7000000 0.00003375 -0.00001056 0.00000415 -0.000001214
484656.5600000 0.00012372 -0.00003873 0.00001524 -0.000004456
174270.6300000 0.00040839 -0.00012786 0.00005031 -0.000014706
67529.0900000 0.00124310 -0.0003898 0.00015346 -0.000044871
27750.8370000 0.0035389 -0.0011123 0.0004378 -0.000127989
11964.2160000 0.0094822 -0.0030007 0.0011827 -0.000345702
5370.7148000 0.0238901 -0.0076563 0.0030208 -0.0008834
2497.3194000 0.0558757 -0.0184221 0.0072992 -0.0021363
1198.7679000 0.1179104 -0.0410184 0.0163528 -0.0047892
592.5802600 0.2127962 -0.0823026 0.0332962 -0.0097758
300.9770800 0.2989304 -0.1398840 0.0580139 -0.0170877
156.4602400 0.2765651 -0.1770337 0.0770233 -0.0228656
82.4760860 0.1292941 -0.0887761 0.0411065 -0.0123028
42.2708870 0.0185875 0.2251537 -0.1225782 0.0375254
22.6302200 0.0000773 0.5207171 -0.3853397 0.1244342
12.1223740 0.0003427 0.3645093 -0.3675073 0.1231195
6.2491700 -0.0001753 0.0736169 0.1574340 -0.0624330
3.2426780 0.00003570 0.0023540 0.6440872 -0.2894834
1.6663620 -0.00004065 0.0016947 0.4482209 -0.3744399
Se S
0.7872640 1.0000000
Se S
0.4029720 1.0000000
Se S
0.1870960 1.0000000
Se S
0.0847060 1.0000000
Se S
0.0339350 1.0000000
Se P
36511.3370000 0.0000320 -0.0000127 0.0000031
8640.5510000 0.0002854 -0.0001130 0.0000273
2805.6911000 0.0016567 -0.0006582 0.0001593
1073.4961000 0.0073955 -0.0029528 0.0007136
455.7747500 0.0267543 -0.0108289 0.0026260
208.0943200 0.0790989 -0.0328124 0.0079667
100.2311100 0.1837967 -0.0795070 0.0194440
50.0735220 0.3138041 -0.1430274 0.0351328
25.7002620 0.3443650 -0.1627787 0.0404028
13.3467920 0.1898591 -0.0042983 -0.0033969
6.7870510 0.0379193 0.3091829 -0.0920999
3.3916540 0.0021781 0.4776013 -0.1535090
1.6703270 0.0006590 0.2928526 -0.1058705
Se P
0.7525990 1.0000000
Se P
0.3468130 1.0000000
Se P
0.1518550 1.0000000
Se P
0.0638560 1.0000000
Se P
0.0249750 1.0000000
Se D
1635.0663000 0.0000591
494.6726600 0.0005840
192.8438800 0.0035256
85.7821950 0.0151127
41.1499660 0.0478446
20.6781700 0.1174345
10.7263860 0.2159074
5.6124540 0.2929216
2.9203760 0.3000864
Se D
1.4981840 1.0000000
Se D
0.7359990 1.0000000
Se D
0.3160040 1.0000000
Se D
0.1331000 1.0000000
Se D
0.0548000 1.0000000
Se F
0.2100000 1.0000000
Se F
0.4211000 1.0000000
Se F
0.8442000 1.0000000
Se F
0.0992000 1.0000000
Se G
0.3850000 1.0000000
Se G
0.8659000 1.0000000
Se G
0.1830000 1.0000000
Se H
0.7235000 1.0000000
Se H
0.4020000 1.0000000
end
basis "Br_aug-cc-pV5Z" SPHERICAL
Br S
165735150.0000000 0.00000019 -0.00000006 0.00000002 -0.000000007
24774379.0000000 0.00000149 -0.00000047 0.00000019 -0.000000057
5628202.0000000 0.00000788 -0.00000247 0.00000098 -0.000000301
1591899.7000000 0.00003339 -0.00001048 0.00000416 -0.000001276
518263.8000000 0.00012231 -0.00003840 0.00001526 -0.000004678
186490.9200000 0.00040321 -0.00012660 0.00005031 -0.000015416
72332.4930000 0.00122564 -0.00038545 0.00015325 -0.000046975
29761.1350000 0.00348235 -0.00109761 0.00043637 -0.000133721
12851.7120000 0.00930856 -0.00295379 0.00117580 -0.000360485
5780.9430000 0.0233883 -0.0075146 0.0029946 -0.000917976
2695.0098000 0.0545530 -0.0180230 0.0072119 -0.0022129
1297.6604000 0.1149479 -0.0400255 0.0161151 -0.0049473
643.6349300 0.2079225 -0.0802919 0.0327943 -0.0100951
327.9519400 0.2951596 -0.1372166 0.0574309 -0.0177324
170.9226200 0.2798766 -0.1769439 0.0776187 -0.0241653
90.2501410 0.1369752 -0.0977033 0.0456464 -0.0143180
46.2924670 0.0212154 0.2067633 -0.1131171 0.0362812
24.8486610 -0.0000254 0.5148419 -0.3795596 0.1286552
13.3471370 0.0004570 0.3799206 -0.3851494 0.1356888
6.9482580 -0.0002348 0.0830128 0.1236851 -0.0516764
3.6250750 0.00006858 0.0032157 0.6406138 -0.3030724
1.8821530 -0.00006116 0.0017129 0.4707436 -0.4073838
Br S
0.9108220 1.0000000
Br S
0.4639570 1.0000000
Br S
0.2169330 1.0000000
Br S
0.0984060 1.0000000
Br S
0.0391060 1.0000000
Br P
39391.5300000 0.0000312 -0.0000125 0.0000032
9325.2225000 0.0002780 -0.0001116 0.0000288
3028.9943000 0.0016138 -0.0006499 0.0001684
1159.5145000 0.0072049 -0.0029159 0.0007543
492.6813100 0.0260873 -0.0107009 0.0027801
225.1745100 0.0772971 -0.0324951 0.0084462
108.5932600 0.1804775 -0.0791123 0.0207376
54.3360790 0.3106126 -0.1435252 0.0377542
27.9366500 0.3454297 -0.1658248 0.0442062
14.5396260 0.1948515 -0.0106591 -0.0021775
7.4213070 0.0403860 0.3050662 -0.0979530
3.7303890 0.0023091 0.4813563 -0.1692656
1.8541270 0.0006715 0.2942769 -0.1117490
Br P
0.8453370 1.0000000
Br P
0.3921520 1.0000000
Br P
0.1727670 1.0000000
Br P
0.0729080 1.0000000
Br P
0.0290520 1.0000000
Br D
1850.6354000 0.0000538
557.0712500 0.0005402
216.4868700 0.0033012
96.1388500 0.0143551
46.1263800 0.0461168
23.2011640 0.1147873
12.0559260 0.2145369
6.3255450 0.2953131
3.3049220 0.3040938
Br D
1.7042530 1.0000000
Br D
0.8399400 1.0000000
Br D
0.3569530 1.0000000
Br D
0.1520000 1.0000000
Br D
0.0781000 1.0000000
Br F
0.2550000 1.0000000
Br F
0.4955000 1.0000000
Br F
0.9627000 1.0000000
Br F
0.1388000 1.0000000
Br G
0.4390000 1.0000000
Br G
0.9768000 1.0000000
Br G
0.2190000 1.0000000
Br H
0.8193000 1.0000000
Br H
0.4910000 1.0000000
end
basis "Kr_aug-cc-pV5Z" SPHERICAL
Kr S
182822090.0000000 0.00000018 -0.00000057 0.00000002 -0.000000006
27356156.0000000 0.00000142 -0.00000045 0.00000018 -0.000000057
6221170.4000000 0.00000746 -0.00000235 0.00000094 -0.000000300
1760277.9000000 0.00003159 -0.00000994 0.00000399 -0.000001270
573193.8200000 0.00011575 -0.0000364 0.00001462 -0.000004658
206258.4500000 0.0003815 -0.0001201 0.00004819 -0.000015347
80026.6690000 0.0011590 -0.0003654 0.0001467 -0.000046736
32939.0840000 0.0032934 -0.0010407 0.0004177 -0.000133022
14222.6330000 0.0088161 -0.0028038 0.0011267 -0.000359062
6393.0707000 0.0222180 -0.0071509 0.0028769 -0.0009165
2976.4538000 0.0520881 -0.0172204 0.0069549 -0.0022184
1430.5254000 0.1106356 -0.0384800 0.0156365 -0.0049883
707.9262100 0.2025326 -0.0778628 0.0320801 -0.0102661
359.8484700 0.2926350 -0.1347423 0.0568689 -0.0182445
187.1496500 0.2851224 -0.1776148 0.0784845 -0.0254110
98.6345230 0.1455064 -0.1068413 0.0503398 -0.0163931
50.5478690 0.0239939 0.1896132 -0.1042742 0.0346977
27.1670040 -0.0000949 0.5091871 -0.3743761 0.1321283
14.6150980 0.0005578 0.3939859 -0.4011131 0.1470925
7.6513520 -0.0002870 0.0919032 0.0968388 -0.0418216
3.9972630 0.0000966 0.0039195 0.6428776 -0.3195240
2.0858530 -0.0000784 0.0017496 0.4860600 -0.4363286
Kr S
1.0147970 1.0000000
Kr S
0.5197880 1.0000000
Kr S
0.2451030 1.0000000
Kr S
0.1118960 1.0000000
Kr S
0.0442770 1.0000000
Kr P
42993.0560000 0.0000297 -0.0000121 0.0000033
10173.7230000 0.0002651 -0.0001078 0.0000293
3303.1057000 0.0015416 -0.0006290 0.0001713
1263.5400000 0.0069065 -0.0028323 0.0007695
536.3654600 0.0251397 -0.0104462 0.0028514
244.8761700 0.0750124 -0.0319400 0.0087204
117.9911700 0.1767433 -0.0784599 0.0216181
59.0212480 0.3075135 -0.1439719 0.0398024
30.3560670 0.3470644 -0.1691703 0.0474775
15.8199770 0.2002802 -0.0175966 -0.0004773
8.1045800 0.0430508 0.3002649 -0.1021891
4.0979640 0.0024772 0.4847661 -0.1823611
2.0560610 0.0006789 0.2967248 -0.1173363
Kr P
0.9521450 1.0000000
Kr P
0.4447740 1.0000000
Kr P
0.1974960 1.0000000
Kr P
0.0838230 1.0000000
Kr P
0.0331290 1.0000000
Kr D
2067.4360000 0.0000496
625.6937100 0.0004944
243.9467900 0.0030265
108.4237300 0.0133461
52.0052160 0.0437869
26.1154050 0.1114388
13.5467480 0.2130341
7.1058100 0.2979241
3.7215540 0.3079660
Kr D
1.9291200 1.0000000
Kr D
0.9558260 1.0000000
Kr D
0.4051970 1.0000000
Kr D
0.1741000 1.0000000
Kr D
0.1014000 1.0000000
Kr F
0.3150000 1.0000000
Kr F
0.5870000 1.0000000
Kr F
1.0940000 1.0000000
Kr F
0.1784000 1.0000000
Kr G
0.5010000 1.0000000
Kr G
1.1040000 1.0000000
Kr G
0.2550000 1.0000000
Kr H
0.9303000 1.0000000
Kr H
0.5800000 1.0000000
end
|