/usr/share/nwchem/libraries/aug-cc-pwcvtz-dk 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 | # aug-cc-pwCVTZ-DK EMSL Basis Set Exchange Library 3/15/13 10:17 AM
# Elements References
# -------- ----------
# Sc - Zn: N.B. Balabanov and K.A. Peterson, J. Chem. Phys., accepted (2005).
# Y Zr Nb Mo Tc Ru Rh Pd : K.A. Peterson, D. Figgen, M. Dolg, H. Stoll, Energy-consistent relativistic pseudopotentials and correlation consistent basis sets for the 4d elements Y-Pd, Journal of Chemical Physics 126, 124101 (2007).
#
# 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).
# 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)
# Y Zr Nb Mo Tc Ru Rh Pd : K.A. Peterson, D. Figgen, M. Dolg, H. Stoll, Energy-consistent relativistic pseudopotentials and correlation consistent basis sets for the 4d elements Y-Pd, Journal of Chemical Physics 126, 124101 (2007).
#
basis "Sc_aug-cc-pwCVTZ-DK" SPHERICAL
Sc S
2715278.0000000 0.0001060 -0.0000610 0.0000120 -0.0000030 -0.0000050 -0.0000080
406598.4000000 0.0003170 -0.0001820 0.0000360 -0.0000090 -0.0000150 -0.0000240
92530.0400000 0.0009050 -0.0005200 0.0001020 -0.0000250 -0.0000430 -0.0000670
26207.9200000 0.0024640 -0.0014170 0.0002800 -0.0000680 -0.0001190 -0.0001900
8549.4290000 0.0067800 -0.0039120 0.0007740 -0.0001870 -0.0003170 -0.0004920
3085.9750000 0.0186790 -0.0108530 0.0021630 -0.0005230 -0.0009330 -0.0015120
1203.1720000 0.0494180 -0.0291550 0.0058830 -0.0014240 -0.0023690 -0.0036160
498.4869000 0.1172100 -0.0716000 0.0148870 -0.0035970 -0.0065510 -0.0107900
216.7360000 0.2280410 -0.1504450 0.0331320 -0.0080330 -0.0129980 -0.0193510
97.8747600 0.3098720 -0.2435420 0.0602850 -0.0145980 -0.0278890 -0.0476760
45.2043300 0.2175500 -0.2334530 0.0674590 -0.0165140 -0.0226520 -0.0281580
20.2118700 0.0724860 0.0449970 -0.0250150 0.0062890 -0.0046730 -0.0279470
9.5747510 0.1159500 0.4960340 -0.2708040 0.0682630 0.1586420 0.3104550
4.5403460 0.1166380 0.4848560 -0.4320030 0.1165590 0.1412640 0.1769890
1.9956870 0.0198230 0.0875670 0.0764930 -0.0299490 0.0934350 0.2158550
0.9422150 -0.0004880 -0.0052830 0.7030970 -0.2308390 -0.8973280 -2.3880850
0.4178450 0.0001830 0.0006420 0.4425890 -0.3023230 0.0597060 2.3878380
0.0957610 -0.0000700 -0.0006970 0.0281380 0.2699030 2.3097260 0.8272680
0.0513510 0.0000630 0.0005790 -0.0122190 0.5919260 -1.2862210 -3.3417860
Sc S
0.0238780 1.0000000
Sc S
2.6472000 1.0000000
Sc S
0.6217000 1.0000000
Sc S
0.0111000 1.0000000
Sc P
10592.1900000 0.0001010 -0.0000330 -0.0000080 0.0000100 0.0000200
2507.5330000 0.0005310 -0.0001740 -0.0000420 0.0000520 0.0000990
814.4571000 0.0026120 -0.0008600 -0.0002100 0.0002530 0.0005400
311.5195000 0.0106240 -0.0035150 -0.0008550 0.0010510 0.0019760
131.9617000 0.0359750 -0.0120540 -0.0029520 0.0035550 0.0076190
59.9871800 0.0992420 -0.0340690 -0.0083120 0.0102180 0.0189350
28.6625000 0.2117340 -0.0752130 -0.0185310 0.0222040 0.0488650
14.1085100 0.3300720 -0.1224250 -0.0300330 0.0372860 0.0648610
7.1037060 0.3297560 -0.1293380 -0.0326410 0.0378240 0.1074880
3.6092000 0.1568380 0.0162740 0.0083480 -0.0049720 -0.0607580
1.7760700 0.0218050 0.3101820 0.0879920 -0.1112850 -0.1669220
0.8547600 -0.0017970 0.4626890 0.1519130 -0.1627100 -0.7590390
0.4022390 -0.0014350 0.3035190 0.0964060 -0.1826910 0.6295020
0.1546800 -0.0003000 0.0505150 -0.2563870 0.3998710 1.1637940
0.0648880 0.0000370 -0.0043930 -0.5874490 0.6854100 -1.0239170
Sc P
0.0263010 1.0000000
Sc P
3.4418000 1.0000000
Sc P
0.8084000 1.0000000
Sc P
0.0106600 1.0000000
Sc D
50.6542000 0.0042520 -0.0043960 0.0057630
14.7325000 0.0274650 -0.0282630 0.0364360
5.1804600 0.0992270 -0.1047920 0.1387320
2.0195900 0.2299670 -0.2343530 0.3008260
0.7992190 0.3442870 -0.3255090 0.3149790
0.3053160 0.3736260 -0.0699950 -0.7436330
0.1104440 0.2680210 0.5949220 -0.2346380
Sc D
0.0370650 1.0000000
Sc D
1.8520000 1.0000000
Sc D
0.7875000 1.0000000
Sc D
0.0124400 1.0000000
Sc F
2.1048000 1.0000000
Sc F
0.6587000 1.0000000
Sc F
0.1636000 1.0000000
Sc F
0.0406300 1.0000000
Sc G
1.7850000 1.0000000
Sc G
0.4112000 1.0000000
Sc G
0.0947300 1.0000000
end
basis "Ti_aug-cc-pwCVTZ-DK" SPHERICAL
Ti S
3014643.0000000 0.0001120 -0.0000630 0.0000130 -0.0000030 -0.0000060 -0.0000090
451432.9000000 0.0003320 -0.0001890 0.0000380 -0.0000090 -0.0000170 -0.0000270
102733.8000000 0.0009400 -0.0005350 0.0001090 -0.0000260 -0.0000480 -0.0000750
29098.1700000 0.0025320 -0.0014430 0.0002940 -0.0000700 -0.0001310 -0.0002080
9492.3300000 0.0068790 -0.0039330 0.0008030 -0.0001910 -0.0003460 -0.0005370
3426.3460000 0.0187490 -0.0107960 0.0022200 -0.0005260 -0.0010090 -0.0016170
1335.8960000 0.0492940 -0.0288290 0.0059990 -0.0014240 -0.0025320 -0.0038870
553.5026000 0.1166940 -0.0706740 0.0151490 -0.0035930 -0.0070420 -0.0114190
240.6925000 0.2273250 -0.1487780 0.0337330 -0.0080220 -0.0138290 -0.0208780
108.7293000 0.3105540 -0.2420600 0.0615630 -0.0146460 -0.0302210 -0.0503970
50.2645700 0.2205840 -0.2347210 0.0694620 -0.0166610 -0.0239810 -0.0320930
22.5800400 0.0732470 0.0422060 -0.0241550 0.0058890 -0.0071850 -0.0269460
10.7143200 0.1131540 0.4983350 -0.2789840 0.0693470 0.1758840 0.3275740
5.0935460 0.1136590 0.4868870 -0.4386710 0.1159210 0.1462460 0.2147230
2.2441830 0.0193160 0.0879040 0.0909060 -0.0327170 0.0971840 0.1170160
1.0595700 -0.0004650 -0.0052640 0.7091310 -0.2334140 -1.0017360 -2.4080240
0.4688490 0.0001590 0.0005520 0.4311640 -0.2869410 0.1999570 2.5936190
0.1061430 -0.0000590 -0.0006280 0.0258980 0.2839540 2.2181040 0.1447480
0.0552620 0.0000620 0.0005530 -0.0110070 0.5841130 -1.3423230 -2.5253120
Ti S
0.0254650 1.0000000
Ti S
2.9691000 1.0000000
Ti S
0.7105000 1.0000000
Ti S
0.0117300 1.0000000
Ti P
11912.0300000 0.0001040 -0.0000350 0.0000080 0.0000100 0.0000210
2819.9470000 0.0005330 -0.0001790 0.0000430 0.0000540 0.0001010
915.9479000 0.0025880 -0.0008700 0.0002090 0.0002610 0.0005360
350.3842000 0.0104700 -0.0035410 0.0008480 0.0010710 0.0019840
148.4825000 0.0354710 -0.0121500 0.0029250 0.0036390 0.0075290
67.5394400 0.0981640 -0.0344710 0.0082760 0.0104610 0.0191510
32.3033200 0.2106310 -0.0765940 0.0185500 0.0229850 0.0486770
15.9278600 0.3301970 -0.1256220 0.0303400 0.0386720 0.0671790
8.0380350 0.3305000 -0.1320480 0.0327150 0.0394990 0.1039430
4.0939160 0.1571860 0.0193960 -0.0087200 -0.0068990 -0.0555620
2.0223900 0.0219670 0.3164550 -0.0886360 -0.1146250 -0.1916650
0.9761020 -0.0017610 0.4614890 -0.1491650 -0.1708870 -0.6969070
0.4595950 -0.0014300 0.2980100 -0.0932320 -0.1652610 0.5747490
0.1771950 -0.0002900 0.0495170 0.2507080 0.4058580 1.1704990
0.0734420 0.0000340 -0.0041080 0.5861800 0.6742340 -1.0063770
Ti P
0.0293340 1.0000000
Ti P
4.0234000 1.0000000
Ti P
0.9417000 1.0000000
Ti P
0.0117200 1.0000000
Ti D
64.3402000 0.0038830 -0.0039790 0.0063860
18.8418000 0.0262040 -0.0267640 0.0433010
6.7198300 0.0968870 -0.1018940 0.1702500
2.6561300 0.2316310 -0.2371110 0.3719460
1.0736800 0.3519720 -0.3132860 0.2303500
0.4205570 0.3725630 -0.0465630 -0.7820270
0.1548170 0.2505630 0.5840720 -0.1235850
Ti D
0.0514900 1.0000000
Ti D
2.3834000 1.0000000
Ti D
1.0775000 1.0000000
Ti D
0.0171200 1.0000000
Ti F
2.8376000 1.0000000
Ti F
0.9633000 1.0000000
Ti F
0.2788000 1.0000000
Ti F
0.0806900 1.0000000
Ti G
2.4639000 1.0000000
Ti G
0.7092000 1.0000000
Ti G
0.2041300 1.0000000
end
basis "V_aug-cc-pwCVTZ-DK" SPHERICAL
V S
3321857.0000000 0.0001180 -0.0000660 0.0000140 -0.0000030 -0.0000060 -0.0000100
497435.6000000 0.0003490 -0.0001940 0.0000410 -0.0000100 -0.0000180 -0.0000290
113202.7000000 0.0009820 -0.0005450 0.0001150 -0.0000270 -0.0000510 -0.0000810
32063.3300000 0.0026180 -0.0014570 0.0003080 -0.0000720 -0.0001410 -0.0002240
10459.6200000 0.0070320 -0.0039270 0.0008330 -0.0001940 -0.0003660 -0.0005750
3775.5060000 0.0189660 -0.0106680 0.0022780 -0.0005300 -0.0010610 -0.0017020
1472.0400000 0.0495440 -0.0283160 0.0061170 -0.0014250 -0.0026350 -0.0040970
609.9331000 0.1170070 -0.0692880 0.0154080 -0.0035890 -0.0073430 -0.0118930
265.2634000 0.2280590 -0.1461110 0.0343010 -0.0080030 -0.0143270 -0.0220220
119.8607000 0.3128050 -0.2389450 0.0627220 -0.0146610 -0.0316410 -0.0524010
55.4489100 0.2243300 -0.2339170 0.0710470 -0.0167040 -0.0247500 -0.0349980
24.9837200 0.0735890 0.0421070 -0.0241190 0.0057060 -0.0086380 -0.0258510
11.8805600 0.1075150 0.5024910 -0.2872100 0.0703560 0.1872210 0.3416980
5.6603110 0.1073700 0.4878150 -0.4426090 0.1145620 0.1479670 0.2399620
2.4957030 0.0180480 0.0873120 0.1068750 -0.0359500 0.0933070 0.0310030
1.1778660 -0.0004330 -0.0053530 0.7133290 -0.2344200 -1.0567540 -2.3835830
0.5200440 0.0001240 0.0004350 0.4194430 -0.2726820 0.2916520 2.6992870
0.1159650 -0.0000460 -0.0005700 0.0238310 0.2965280 2.1339990 -0.2788310
0.0589380 0.0000590 0.0005410 -0.0098830 0.5772100 -1.3543780 -1.9836530
V S
0.0269460 1.0000000
V S
3.3258000 1.0000000
V S
0.8242000 1.0000000
V S
0.0123200 1.0000000
V P
13273.2000000 0.0001080 -0.0000370 0.0000090 0.0000110 0.0000230
3142.1260000 0.0005390 -0.0001840 0.0000440 0.0000560 0.0001070
1020.5880000 0.0025820 -0.0008830 0.0002140 0.0002660 0.0005570
390.4407000 0.0103900 -0.0035760 0.0008620 0.0010870 0.0020550
165.5043000 0.0351890 -0.0122640 0.0029720 0.0036880 0.0077880
75.3200600 0.0975890 -0.0348910 0.0084410 0.0106400 0.0198910
36.0550300 0.2102360 -0.0778890 0.0189950 0.0234680 0.0507500
17.8043600 0.3306940 -0.1284150 0.0312890 0.0397630 0.0705330
9.0029290 0.3306980 -0.1338960 0.0333380 0.0401880 0.1081080
4.5945440 0.1567000 0.0231590 -0.0100750 -0.0080990 -0.0606770
2.2767600 0.0218570 0.3220750 -0.0925620 -0.1183280 -0.2162910
1.1011780 -0.0017680 0.4598860 -0.1488610 -0.1730030 -0.6786280
0.5186380 -0.0014570 0.2931220 -0.0823020 -0.1539630 0.6035630
0.2005740 -0.0002830 0.0484450 0.2504590 0.4118200 1.1148540
0.0812170 0.0000310 -0.0037030 0.5799250 0.6696520 -0.9880720
V P
0.0317330 1.0000000
V P
4.6724000 1.0000000
V P
1.0866000 1.0000000
V P
0.0124000 1.0000000
V D
78.2841000 0.0035870 -0.0038180 0.0059800
23.0120000 0.0249740 -0.0265310 0.0417790
8.2901600 0.0940290 -0.1030470 0.1689470
3.3079100 0.2290420 -0.2466900 0.3831330
0.5392580 0.3708890 -0.0275810 -0.7715530
0.2012550 0.2485580 0.5660110 -0.1298600
V D
0.0671460 1.0000000
V D
1.3555500 1.0000000
V D
2.9240000 1.0000000
V D
0.0224000 1.0000000
V F
3.6188000 1.0000000
V F
1.2846000 1.0000000
V F
0.4057000 1.0000000
V F
0.1281300 1.0000000
V G
3.3272000 1.0000000
V G
1.1127000 1.0000000
V G
0.3721200 1.0000000
end
basis "Cr_aug-cc-pwCVTZ-DK" SPHERICAL
Cr S
6177194.0000000 0.0000840 -0.0000460 0.0000100 -0.0000020 0.0000040 -0.0000070
924929.5000000 0.0002410 -0.0001340 0.0000290 -0.0000070 0.0000130 -0.0000210
210486.5000000 0.0006580 -0.0003640 0.0000780 -0.0000180 0.0000360 -0.0000580
59620.0500000 0.0016730 -0.0009270 0.0002000 -0.0000450 0.0000880 -0.0001450
19450.7600000 0.0042480 -0.0023610 0.0005110 -0.0001170 0.0002390 -0.0003840
7022.0560000 0.0108890 -0.0060760 0.0013170 -0.0002980 0.0005570 -0.0009370
2738.7630000 0.0278590 -0.0157230 0.0034470 -0.0007900 0.0016820 -0.0026480
1135.8140000 0.0678880 -0.0390780 0.0086680 -0.0019570 0.0034900 -0.0060270
495.0923000 0.1468020 -0.0887110 0.0204950 -0.0047250 0.0105120 -0.0162070
224.7487000 0.2556230 -0.1701120 0.0417010 -0.0093680 0.0153920 -0.0279550
105.3836000 0.2984080 -0.2472980 0.0693000 -0.0162500 0.0402770 -0.0593480
50.1935900 0.1745600 -0.1863810 0.0581890 -0.0125490 0.0073940 -0.0278590
22.2495700 0.0696900 0.1584390 -0.0761810 0.0155500 0.0140570 0.0170670
10.9826500 0.1141840 0.5481250 -0.3561380 0.0916910 -0.2936730 0.4205010
5.3836650 0.0840700 0.3885790 -0.3726510 0.0854260 0.0030100 0.2026980
2.3436850 0.0099260 0.0492810 0.2838030 -0.0662500 -0.1758500 -0.4517940
1.1052020 -0.0003160 -0.0043050 0.7149340 -0.2868520 1.5006460 -1.9067910
0.4878480 0.0000590 0.0001110 0.2908760 -0.1703030 -1.1269400 2.8955150
0.0895990 0.0000160 -0.0000270 0.0069090 0.6967260 -1.2270880 -2.2377970
Cr S
0.0334230 1.0000000
Cr S
4.8281000 1.0000000
Cr S
1.1499000 1.0000000
Cr S
0.0124700 1.0000000
Cr P
14454.2000000 0.0001150 -0.0000400 0.0000090 0.0000120 0.0000250
3421.6760000 0.0005600 -0.0001940 0.0000460 0.0000590 0.0001160
1111.3870000 0.0026530 -0.0009220 0.0002190 0.0002770 0.0006020
425.1918000 0.0106120 -0.0037110 0.0008780 0.0011210 0.0021980
180.2623000 0.0358670 -0.0127060 0.0030300 0.0038200 0.0083680
82.0611700 0.0993240 -0.0361210 0.0085680 0.0109400 0.0212190
39.2972600 0.2135250 -0.0805400 0.0193430 0.0243010 0.0545450
19.4195900 0.3339970 -0.1323120 0.0315600 0.0405940 0.0746730
9.8288990 0.3282920 -0.1340350 0.0330560 0.0407730 0.1147010
5.0168100 0.1505820 0.0347070 -0.0135900 -0.0134400 -0.0783210
2.4870910 0.0200020 0.3356300 -0.0940090 -0.1211060 -0.2465150
1.1987800 -0.0015630 0.4612780 -0.1498470 -0.1827370 -0.6773230
0.5586950 -0.0012910 0.2785730 -0.0657160 -0.1200720 0.7479410
0.2093660 -0.0002120 0.0412210 0.2711740 0.4449520 0.9845060
0.0847220 0.0000240 -0.0038000 0.5750590 0.6413430 -1.0295180
Cr P
0.0332780 1.0000000
Cr P
5.2718000 1.0000000
Cr P
1.2083000 1.0000000
Cr P
0.0130700 1.0000000
Cr D
89.4745000 0.0036170 -0.0041240 0.0059530
26.3368000 0.0255390 -0.0290980 0.0422270
9.5342900 0.0968340 -0.1143160 0.1730970
3.8211800 0.2351220 -0.2719580 0.3927110
1.5716900 0.3574460 -0.3162730 0.1544870
0.6264220 0.3691600 0.0374570 -0.8070190
0.2330550 0.2380780 0.5894820 0.0009440
Cr D
0.0763030 1.0000000
Cr D
3.4093000 1.0000000
Cr D
1.5874000 1.0000000
Cr D
0.0249800 1.0000000
Cr F
4.3629000 1.0000000
Cr F
1.5864000 1.0000000
Cr F
0.5231000 1.0000000
Cr F
0.1724900 1.0000000
Cr G
4.0406000 1.0000000
Cr G
1.4199000 1.0000000
Cr G
0.4989600 1.0000000
end
basis "Mn_aug-cc-pwCVTZ-DK" SPHERICAL
Mn S
3960805.0000000 0.0001350 -0.0000650 0.0000160 -0.0000040 -0.0000070 -0.0000110
593115.5000000 0.0003950 -0.0001890 0.0000460 -0.0000100 -0.0000210 -0.0000340
134976.8000000 0.0010960 -0.0005250 0.0001280 -0.0000290 -0.0000570 -0.0000930
38230.6700000 0.0028710 -0.0013790 0.0003370 -0.0000750 -0.0001530 -0.0002500
12471.5400000 0.0075540 -0.0036420 0.0008910 -0.0001990 -0.0003900 -0.0006340
4501.7430000 0.0199750 -0.0097110 0.0023910 -0.0005330 -0.0011070 -0.0018190
1755.2120000 0.0515080 -0.0254890 0.0063340 -0.0014130 -0.0027160 -0.0043920
727.3039000 0.1210030 -0.0622590 0.0158660 -0.0035420 -0.0075260 -0.0124300
316.3678000 0.2360360 -0.1322860 0.0352360 -0.0078710 -0.0146430 -0.0235800
143.0098000 0.3264820 -0.2204590 0.0645450 -0.0144660 -0.0324340 -0.0543090
66.2180500 0.2393020 -0.2215130 0.0730570 -0.0164250 -0.0252390 -0.0393500
29.9189600 0.0718200 0.0493360 -0.0257370 0.0057620 -0.0086680 -0.0205440
14.3031800 0.0759500 0.5165030 -0.3026850 0.0712660 0.1951750 0.3531150
6.8394510 0.0750300 0.4900740 -0.4440650 0.1094140 0.1474640 0.2786720
3.0123740 0.0118360 0.0845860 0.1409020 -0.0428130 0.0703750 -0.1195220
1.4188080 -0.0003590 -0.0068570 0.7189900 -0.2293830 -1.0667770 -2.2468870
0.6236240 -0.0000620 -0.0004660 0.3952070 -0.2461200 0.3723110 2.7026690
0.1340980 -0.0000140 -0.0005260 0.0198510 0.3096530 1.9872070 -0.5973580
0.0655480 0.0000260 0.0004990 -0.0077830 0.5658570 -1.2893930 -1.4948730
Mn S
0.0295840 1.0000000
Mn S
4.1714000 1.0000000
Mn S
1.0701000 1.0000000
Mn S
0.0133500 1.0000000
Mn P
16205.8600000 0.0001180 -0.0000410 -0.0000090 0.0000130 0.0000270
3836.2740000 0.0005550 -0.0001930 -0.0000440 0.0000600 0.0001220
1246.0480000 0.0025910 -0.0009030 -0.0002080 0.0002790 0.0006140
476.7535000 0.0102970 -0.0036140 -0.0008320 0.0011270 0.0022650
202.1895000 0.0348120 -0.0123730 -0.0028570 0.0038180 0.0084770
92.0948700 0.0968140 -0.0353410 -0.0081640 0.0110610 0.0220190
44.1472000 0.2099030 -0.0794990 -0.0184550 0.0245850 0.0557870
21.8546800 0.3319070 -0.1321930 -0.0307730 0.0420330 0.0799210
11.0859600 0.3311790 -0.1356890 -0.0319990 0.0418110 0.1168920
5.6741080 0.1557000 0.0301330 0.0107510 -0.0108470 -0.0685680
2.8231700 0.0209060 0.3310290 0.0908940 -0.1265590 -0.2828210
1.3686210 -0.0028140 0.4567780 0.1379450 -0.1789830 -0.6506830
0.6444310 -0.0021480 0.2859100 0.0761120 -0.1260670 0.7151330
0.2483460 -0.0003790 0.0465830 -0.2313460 0.4203830 0.9592410
0.0971750 0.0000360 -0.0033840 -0.5751700 0.6578380 -0.9371570
Mn P
0.0365650 1.0000000
Mn P
6.0568000 1.0000000
Mn P
1.3911000 1.0000000
Mn P
0.0137600 1.0000000
Mn D
101.9040000 0.0035750 -0.0036460 0.0058600
30.0337000 0.0255750 -0.0260790 0.0421430
10.9238000 0.0977470 -0.1024550 0.1737480
4.3974000 0.2370560 -0.2488950 0.3964200
1.8159500 0.3579230 -0.3018870 0.1643200
0.7257310 0.3658070 0.0083690 -0.7198750
0.2699610 0.2362960 0.5397650 -0.1641420
Mn D
0.0877600 1.0000000
Mn D
3.9511000 1.0000000
Mn D
1.8488000 1.0000000
Mn D
0.0285300 1.0000000
Mn F
5.1541000 1.0000000
Mn F
1.9044000 1.0000000
Mn F
0.6438000 1.0000000
Mn F
0.2176400 1.0000000
Mn G
4.7163000 1.0000000
Mn G
1.7022000 1.0000000
Mn G
0.6143600 1.0000000
end
basis "Fe_aug-cc-pwCVTZ-DK" SPHERICAL
Fe S
4316265.0000000 0.0001400 -0.0000720 0.0000170 -0.0000040 -0.0000070 -0.0000120
646342.4000000 0.0004050 -0.0002090 0.0000490 -0.0000110 -0.0000210 -0.0000360
147089.7000000 0.0011190 -0.0005790 0.0001350 -0.0000290 -0.0000580 -0.0000990
41661.5200000 0.0029070 -0.0015060 0.0003520 -0.0000770 -0.0001550 -0.0002630
13590.7700000 0.0075710 -0.0039390 0.0009230 -0.0002010 -0.0003930 -0.0006640
4905.7500000 0.0198180 -0.0103960 0.0024520 -0.0005350 -0.0011010 -0.0018690
1912.7460000 0.0507340 -0.0270740 0.0064510 -0.0014080 -0.0026930 -0.0045420
792.6043000 0.1187290 -0.0657770 0.0161060 -0.0035180 -0.0074040 -0.0126010
344.8065000 0.2311640 -0.1390820 0.0357420 -0.0078140 -0.0144840 -0.0244230
155.8999000 0.3193220 -0.2301500 0.0655280 -0.0143720 -0.0318530 -0.0546520
72.2309100 0.2336480 -0.2296630 0.0744300 -0.0163830 -0.0253520 -0.0425410
32.7250600 0.0740220 0.0460910 -0.0257110 0.0056430 -0.0078870 -0.0159890
15.6676200 0.0909520 0.5150510 -0.3086450 0.0712210 0.1914700 0.3459640
7.5034830 0.0888980 0.4871750 -0.4465440 0.1078000 0.1482420 0.3206410
3.3122230 0.0143020 0.0843800 0.1489850 -0.0442620 0.0507610 -0.2021250
1.5584710 -0.0003870 -0.0059110 0.7203950 -0.2259990 -1.0122460 -2.1606730
0.6839140 0.0000080 -0.0000440 0.3896980 -0.2376280 0.3423390 2.6274860
0.1467570 -0.0000250 -0.0004870 0.0191840 0.2977800 1.8572660 -0.4754520
0.0705830 0.0000320 0.0004370 -0.0070230 0.5654970 -1.0636790 -1.5666130
Fe S
0.0314490 1.0000000
Fe S
4.6844000 1.0000000
Fe S
1.2204000 1.0000000
Fe S
0.0140100 1.0000000
Fe P
17745.6900000 0.0001230 -0.0000430 0.0000090 0.0000140 0.0000300
4200.7210000 0.0005660 -0.0002000 0.0000440 0.0000660 0.0001340
1364.4290000 0.0026080 -0.0009230 0.0002010 0.0003030 0.0006590
522.0806000 0.0102950 -0.0036680 0.0008000 0.0012190 0.0024470
221.4595000 0.0347510 -0.0125390 0.0027380 0.0041200 0.0090140
100.9096000 0.0966900 -0.0358480 0.0078480 0.0119530 0.0238230
48.4011500 0.2100300 -0.0808220 0.0177390 0.0266200 0.0593640
23.9853600 0.3324570 -0.1346970 0.0297490 0.0456990 0.0875800
12.1825000 0.3307710 -0.1369120 0.0303890 0.0450330 0.1222860
6.2422980 0.1547330 0.0337130 -0.0107650 -0.0130110 -0.0681120
3.1109440 0.0209640 0.3356700 -0.0876890 -0.1413750 -0.3519070
1.5099580 -0.0023460 0.4554960 -0.1284700 -0.1941480 -0.6237060
0.7108450 -0.0018540 0.2817600 -0.0739960 -0.1017700 0.8414480
0.2725980 -0.0003170 0.0451500 0.2154550 0.4678640 0.7920700
0.1039720 0.0000300 -0.0031650 0.5720050 0.6242180 -0.9175100
Fe P
0.0381660 1.0000000
Fe P
6.8788000 1.0000000
Fe P
1.5748000 1.0000000
Fe P
0.0140100 1.0000000
Fe D
114.8840000 0.0035320 -0.0038960 0.0057030
33.8878000 0.0255500 -0.0282070 0.0416910
12.3730000 0.0983570 -0.1115730 0.1720430
4.9992500 0.2379190 -0.2728390 0.4086070
2.0704300 0.3565390 -0.3171520 0.1195250
0.8281830 0.3628480 0.0520620 -0.7660380
0.3075470 0.2388030 0.5612690 -0.0430810
Fe D
0.0994550 1.0000000
Fe D
4.5305000 1.0000000
Fe D
2.1205000 1.0000000
Fe D
0.0321600 1.0000000
Fe F
6.0066000 1.0000000
Fe F
2.2522000 1.0000000
Fe F
0.7758000 1.0000000
Fe F
0.2672300 1.0000000
Fe G
5.5068000 1.0000000
Fe G
2.0515000 1.0000000
Fe G
0.7642600 1.0000000
end
basis "Co_aug-cc-pwCVTZ-DK" SPHERICAL
Co S
4675675.0000000 0.0001460 -0.0000770 0.0000180 -0.0000040 -0.0000070 -0.0000130
700161.5000000 0.0004220 -0.0002220 0.0000520 -0.0000110 -0.0000220 -0.0000390
159337.3000000 0.0011570 -0.0006100 0.0001420 -0.0000300 -0.0000590 -0.0001060
45130.4600000 0.0029820 -0.0015760 0.0003670 -0.0000780 -0.0001550 -0.0002790
14722.3800000 0.0076950 -0.0040850 0.0009540 -0.0002040 -0.0003910 -0.0007010
5314.2220000 0.0199530 -0.0106780 0.0025120 -0.0005360 -0.0010810 -0.0019420
2072.0180000 0.0507170 -0.0276130 0.0065640 -0.0014020 -0.0026380 -0.0047230
858.6188000 0.1182300 -0.0668160 0.0163310 -0.0034900 -0.0071860 -0.0129400
373.5497000 0.2298040 -0.1409790 0.0361860 -0.0077400 -0.0141410 -0.0253430
168.9229000 0.3172830 -0.2329210 0.0663520 -0.0142400 -0.0308010 -0.0558190
78.2963900 0.2323250 -0.2320460 0.0753430 -0.0162270 -0.0250300 -0.0449660
35.5212300 0.0748630 0.0465530 -0.0264870 0.0056920 -0.0064990 -0.0133060
17.0414400 0.0946490 0.5169650 -0.3148050 0.0711360 0.1848310 0.3496310
8.1730000 0.0916250 0.4848400 -0.4467120 0.1054210 0.1464850 0.3478650
3.6103180 0.0146600 0.0832890 0.1601200 -0.0461870 0.0302550 -0.2728950
1.6970470 -0.0004140 -0.0058110 0.7213240 -0.2220020 -0.9422380 -2.0932430
0.7435320 0.0000050 -0.0000540 0.3823570 -0.2286240 0.3006350 2.5711840
0.1583440 -0.0000280 -0.0004680 0.0181880 0.2913320 1.7414180 -0.3869540
0.0750360 0.0000290 0.0003890 -0.0064150 0.5630580 -0.8549780 -1.5896740
Co S
0.0330910 1.0000000
Co S
5.2255000 1.0000000
Co S
1.3638000 1.0000000
Co S
0.0145900 1.0000000
Co P
19267.7800000 0.0001300 -0.0000460 -0.0000100 0.0000160 0.0000330
4560.9860000 0.0005820 -0.0002080 -0.0000460 0.0000720 0.0001460
1481.4360000 0.0026480 -0.0009470 -0.0002090 0.0003260 0.0006970
566.8671000 0.0103810 -0.0037380 -0.0008250 0.0012980 0.0026050
240.4910000 0.0349630 -0.0127500 -0.0028170 0.0043920 0.0094500
109.6105000 0.0972290 -0.0364470 -0.0080680 0.0127000 0.0253560
52.5949100 0.2112480 -0.0822350 -0.0182680 0.0284240 0.0621220
26.0836100 0.3338520 -0.1369990 -0.0305860 0.0485330 0.0939380
13.2614300 0.3297510 -0.1371210 -0.0308830 0.0477520 0.1254080
6.7997780 0.1522940 0.0393210 0.0123030 -0.0166520 -0.0692560
3.3934140 0.0202650 0.3412260 0.0904310 -0.1536670 -0.4148930
1.6487660 -0.0022850 0.4536340 0.1308200 -0.2056630 -0.5713060
0.7762820 -0.0018110 0.2761140 0.0692110 -0.0721800 0.9059860
0.2972090 -0.0002960 0.0436650 -0.2248820 0.4831410 0.6871310
0.1133520 0.0000280 -0.0030700 -0.5696560 0.5994720 -0.8901150
Co P
0.0415100 1.0000000
Co P
7.7411000 1.0000000
Co P
1.7672000 1.0000000
Co P
0.0152000 1.0000000
Co D
128.3920000 0.0035050 -0.0040650 0.0054720
37.8938000 0.0255830 -0.0297290 0.0404550
13.8798000 0.0990840 -0.1184660 0.1672810
5.6254400 0.2391390 -0.2897200 0.4079820
2.3353900 0.3561510 -0.3203480 0.0937800
0.9351920 0.3604140 0.0856800 -0.7662770
0.3469530 0.2392120 0.5591230 -0.0083060
Co D
0.1117230 1.0000000
Co D
5.1384000 1.0000000
Co D
2.4056000 1.0000000
Co D
0.0359800 1.0000000
Co F
6.9240000 1.0000000
Co F
2.6244000 1.0000000
Co F
0.9170000 1.0000000
Co F
0.3204100 1.0000000
Co G
6.3248000 1.0000000
Co G
2.4229000 1.0000000
Co G
0.9281600 1.0000000
end
basis "Ni_aug-cc-pwCVTZ-DK" SPHERICAL
Ni S
5045991.0000000 0.0001570 -0.0000710 0.0000190 -0.0000040 -0.0000080 -0.0000140
755614.2000000 0.0004530 -0.0002060 0.0000540 -0.0000110 -0.0000230 -0.0000410
171956.8000000 0.0012370 -0.0005620 0.0001480 -0.0000310 -0.0000620 -0.0001120
48704.7900000 0.0031650 -0.0014420 0.0003810 -0.0000810 -0.0001630 -0.0002930
15888.4100000 0.0080950 -0.0037060 0.0009810 -0.0002080 -0.0004080 -0.0007340
5735.1230000 0.0208040 -0.0096110 0.0025590 -0.0005430 -0.0011120 -0.0019960
2236.1370000 0.0525340 -0.0247360 0.0066410 -0.0014080 -0.0027090 -0.0048850
926.6468000 0.1221290 -0.0599030 0.0164600 -0.0034930 -0.0073090 -0.0131080
403.1743000 0.2376390 -0.1273860 0.0364190 -0.0077330 -0.0144650 -0.0262220
182.3476000 0.3303120 -0.2141810 0.0667320 -0.0142230 -0.0311820 -0.0559520
84.5488500 0.2459140 -0.2183240 0.0757390 -0.0161810 -0.0258350 -0.0480980
38.3963400 0.0722760 0.0525980 -0.0275100 0.0058410 -0.0053470 -0.0074570
18.4585900 0.0635120 0.5249320 -0.3190460 0.0715790 0.1860150 0.3403920
8.8635480 0.0618840 0.4880070 -0.4449190 0.1037370 0.1546580 0.3967560
3.9162270 0.0094000 0.0824840 0.1724220 -0.0483150 0.0114970 -0.3814920
1.8388700 -0.0002190 -0.0067950 0.7155720 -0.2193040 -0.9445660 -1.9913800
0.8043620 -0.0000790 -0.0006430 0.3791720 -0.2208170 0.3343100 2.5352790
0.1697970 -0.0000050 -0.0004920 0.0199360 0.2869700 1.6418710 -0.4325800
0.0793060 0.0000030 0.0003540 -0.0074760 0.5599800 -0.7399980 -1.4869520
Ni S
0.0346770 1.0000000
Ni S
5.8330000 1.0000000
Ni S
1.5231000 1.0000000
Ni S
0.0151600 1.0000000
Ni P
21027.9200000 0.0001350 -0.0000480 0.0000100 0.0000200 0.0000360
4977.5600000 0.0005920 -0.0002120 0.0000430 0.0000880 0.0001550
1616.7400000 0.0026560 -0.0009520 0.0001930 0.0003950 0.0007280
618.6718000 0.0103370 -0.0037330 0.0007600 0.0015560 0.0027250
262.5183000 0.0347520 -0.0127070 0.0025820 0.0052820 0.0097810
119.6907000 0.0967040 -0.0363710 0.0074280 0.0152130 0.0265470
57.4658500 0.2106590 -0.0822820 0.0167980 0.0343730 0.0644440
28.5282900 0.3338280 -0.1376490 0.0283950 0.0584340 0.0994710
14.5214800 0.3302200 -0.1371660 0.0281620 0.0589690 0.1302080
7.4538500 0.1528010 0.0402870 -0.0111460 -0.0229370 -0.0707070
3.7235530 0.0201490 0.3422120 -0.0833490 -0.1978840 -0.4819430
1.8098130 -0.0027090 0.4496570 -0.1160880 -0.2473250 -0.5056470
0.8513360 -0.0021100 0.2777700 -0.0700600 0.0095690 1.0016490
0.3234058 -0.0003520 0.0464150 0.1995030 0.5450030 0.4887760
0.1190210 0.0000360 -0.0029490 0.5660100 0.5235180 -0.8793020
Ni P
0.0421620 1.0000000
Ni P
8.7409000 1.0000000
Ni P
2.0073000 1.0000000
Ni P
0.0149400 1.0000000
Ni D
142.5904000 0.0033890 -0.0035270 0.0050760
42.1021900 0.0249280 -0.0259470 0.0378570
15.4633700 0.0970560 -0.1036600 0.1549620
6.2838100 0.2338120 -0.2523870 0.3852530
2.6141700 0.3466580 -0.2967270 0.1775600
1.0480200 0.3517990 -0.0005790 -0.6259900
0.3886520 0.2521850 0.4403890 -0.3418510
Ni D
0.1246640 1.0000000
Ni D
5.7767000 1.0000000
Ni D
2.6956000 1.0000000
Ni D
0.0399900 1.0000000
Ni F
7.9164000 1.0000000
Ni F
3.0235000 1.0000000
Ni F
1.0680000 1.0000000
Ni F
0.3772500 1.0000000
Ni G
7.3017000 1.0000000
Ni G
2.9284000 1.0000000
Ni G
1.1744600 1.0000000
end
basis "Cu_aug-cc-pwCVTZ-DK" SPHERICAL
Cu S
5430321.0000000 0.0001580 -0.0000890 0.0000200 -0.0000040 -0.0000080 -0.0000150
813166.5000000 0.0004520 -0.0002550 0.0000570 -0.0000120 -0.0000220 -0.0000440
185054.4000000 0.0012290 -0.0006940 0.0001560 -0.0000320 -0.0000590 -0.0001200
52414.6600000 0.0031200 -0.0017660 0.0003990 -0.0000820 -0.0001520 -0.0003110
17098.6800000 0.0079120 -0.0044980 0.0010190 -0.0002080 -0.0003780 -0.0007720
6171.9940000 0.0201420 -0.0115450 0.0026360 -0.0005390 -0.0010180 -0.0020890
2406.4810000 0.0504620 -0.0294180 0.0067920 -0.0013880 -0.0024730 -0.0050510
997.2584000 0.1166160 -0.0705170 0.0167720 -0.0034300 -0.0066140 -0.0135990
433.9289000 0.2255430 -0.1477880 0.0370240 -0.0075790 -0.0131520 -0.0268750
196.2869000 0.3101520 -0.2423800 0.0678320 -0.0139340 -0.0280830 -0.0581380
91.0428000 0.2261390 -0.2390600 0.0767680 -0.0158250 -0.0236610 -0.0483310
41.3842500 0.0769920 0.0476930 -0.0285880 0.0058910 -0.0036580 -0.0099160
19.9327800 0.1087550 0.5194670 -0.3262330 0.0706480 0.1674510 0.3623720
9.5818910 0.1029690 0.4781070 -0.4451460 0.1003460 0.1378490 0.3778960
4.2345160 0.0162990 0.0805580 0.1815320 -0.0494610 0.0016950 -0.3717270
1.9858140 -0.0005390 -0.0056280 0.7219160 -0.2136180 -0.7988610 -1.9911290
0.8670830 -0.0000020 -0.0000720 0.3686320 -0.2122030 0.2036390 2.4682360
0.1813390 -0.0000380 -0.0004330 0.0163950 0.2812990 1.5496910 -0.2144460
0.0836570 0.0000260 0.0003080 -0.0055260 0.5560680 -0.4950240 -1.6347140
Cu S
0.0362670 1.0000000
Cu S
6.4246000 1.0000000
Cu S
1.6537000 1.0000000
Cu S
0.0157200 1.0000000
Cu P
22760.5700000 0.0001410 -0.0000510 0.0000100 0.0000190 0.0000390
5387.6790000 0.0006050 -0.0002200 0.0000430 0.0000830 0.0001630
1749.9450000 0.0026840 -0.0009770 0.0001900 0.0003680 0.0007550
669.6653000 0.0103700 -0.0038030 0.0007430 0.0014470 0.0027930
284.1948000 0.0347760 -0.0129160 0.0025150 0.0048660 0.0100480
129.6077000 0.0967260 -0.0369520 0.0072460 0.0141210 0.0271150
62.2541500 0.2108770 -0.0837090 0.0163750 0.0316400 0.0663200
30.9296400 0.3341900 -0.1400770 0.0277810 0.0545670 0.1015580
15.7582700 0.3295570 -0.1384230 0.0271200 0.0530450 0.1351580
8.0942110 0.1519250 0.0434860 -0.0112260 -0.0199460 -0.0778810
4.0469210 0.0205070 0.3460780 -0.0814740 -0.1835090 -0.4991720
1.9678690 -0.0019660 0.4512300 -0.1106180 -0.2173260 -0.4817090
0.9252950 -0.0016310 0.2726370 -0.0686690 -0.0282170 0.9798640
0.3510930 -0.0002570 0.0424640 0.1921350 0.5289300 0.5025340
0.1267990 0.0000250 -0.0027690 0.5631450 0.5575620 -0.8457230
Cu P
0.0441620 1.0000000
Cu P
9.7547000 1.0000000
Cu P
2.2096000 1.0000000
Cu P
0.0153800 1.0000000
Cu D
177.6850000 0.0027090 -0.0033770 0.0041660
52.5404000 0.0206850 -0.0258190 0.0328750
19.4769000 0.0836260 -0.1072400 0.1373620
8.0014600 0.2129230 -0.2805410 0.3890960
3.3989200 0.3355660 -0.3487320 0.1757660
1.4053800 0.3581080 0.0216090 -0.6834990
0.5453300 0.2664410 0.4916130 -0.2673480
Cu D
0.1881100 1.0000000
Cu D
6.9655000 1.0000000
Cu D
3.3401000 1.0000000
Cu D
0.0648900 1.0000000
Cu F
9.1618000 1.0000000
Cu F
3.5118000 1.0000000
Cu F
1.2594000 1.0000000
Cu F
0.4516500 1.0000000
Cu G
8.2715000 1.0000000
Cu G
3.4097000 1.0000000
Cu G
1.4055600 1.0000000
end
basis "Zn_aug-cc-pwCVTZ-DK" SPHERICAL
Zn S
5820021.0000000 0.0001810 -0.0000570 0.0000220 0.0000040 -0.0000120 0.0000170
871523.4000000 0.0005170 -0.0001630 0.0000620 0.0000130 -0.0000340 0.0000490
198335.0000000 0.0013980 -0.0004420 0.0001680 0.0000340 -0.0000920 0.0001340
56176.3100000 0.0035270 -0.0011190 0.0004250 0.0000860 -0.0002360 0.0003390
18325.8200000 0.0088750 -0.0028350 0.0010750 0.0002180 -0.0005790 0.0008570
6614.9550000 0.0224190 -0.0072510 0.0027590 0.0005590 -0.0015670 0.0022090
2579.1990000 0.0558730 -0.0185310 0.0070580 0.0014290 -0.0037110 0.0056230
1068.8490000 0.1290790 -0.0451410 0.0173590 0.0035270 -0.0101370 0.0139690
465.1045000 0.2514150 -0.0983060 0.0381960 0.0077430 -0.0194410 0.0305880
210.4130000 0.3533410 -0.1733870 0.0698660 0.0143060 -0.0435090 0.0573300
97.6162900 0.2703150 -0.1868340 0.0785690 0.0160020 -0.0328970 0.0639310
44.3802000 0.0652220 0.0652290 -0.0304770 -0.0059930 -0.0116540 -0.0204920
21.4230800 -0.0012330 0.5320160 -0.3364460 -0.0737340 0.2749530 -0.3330400
10.3089100 0.0017950 0.4835280 -0.4468440 -0.0999900 0.1925200 -0.5856710
4.5536450 -0.0008220 0.0815730 0.1925050 0.0503190 -0.0335680 1.0017280
2.1328210 0.0003480 -0.0016950 0.7303950 0.2265840 -1.3737440 1.4209710
0.9296970 -0.0001310 0.0018290 0.3557030 0.2085750 0.8944720 -2.7308990
0.1921470 0.0000440 -0.0003330 0.0116980 -0.3426590 1.6527400 2.1871820
0.0875950 -0.0000340 0.0002590 -0.0051350 -0.5537360 -1.4224370 -0.7685880
Zn S
0.0377020 1.0000000
Zn S
7.1556000 1.0000000
Zn S
1.8229000 1.0000000
Zn S
0.0162300 1.0000000
Zn P
24411.9800000 0.0001480 -0.0000560 0.0000100 0.0000180 0.0000410
5778.5180000 0.0006240 -0.0002340 0.0000430 0.0000750 0.0001670
1876.8620000 0.0027340 -0.0010300 0.0001900 0.0003250 0.0007710
718.2361000 0.0104840 -0.0039780 0.0007360 0.0012800 0.0028180
304.8327000 0.0350530 -0.0134720 0.0024840 0.0042430 0.0101770
139.0453000 0.0973300 -0.0384660 0.0071540 0.0124460 0.0271970
66.8041700 0.2119030 -0.0870240 0.0161380 0.0274640 0.0671150
33.2069900 0.3346760 -0.1450960 0.0273510 0.0481910 0.1011510
16.9281600 0.3270750 -0.1409790 0.0261260 0.0439460 0.1367580
8.6962290 0.1493830 0.0487290 -0.0120490 -0.0163250 -0.0879950
4.3505100 0.0223870 0.3525240 -0.0803120 -0.1593140 -0.4887840
2.1165230 0.0015560 0.4523900 -0.1062960 -0.1756920 -0.4709370
0.9953870 0.0004640 0.2638190 -0.0655610 -0.0747810 0.9185580
0.3756390 0.0000630 0.0375680 0.1890660 0.4845400 0.5839990
0.1338850 -0.0000010 -0.0024730 0.5603730 0.6147430 -0.8293170
Zn P
0.0460230 1.0000000
Zn P
10.2625000 1.0000000
Zn P
2.3538000 1.0000000
Zn P
0.0158200 1.0000000
Zn D
210.9473000 0.0023530 0.0032890 0.0037910
62.3915100 0.0183840 0.0258270 0.0316320
23.2648200 0.0762730 0.1099330 0.1315250
9.6233420 0.2008410 0.3017170 0.4230030
4.1394180 0.3289980 0.3873400 0.1330790
1.7440790 0.3618560 -0.0503910 -0.7721180
0.6953250 0.2736090 -0.5385100 -0.1077820
Zn D
0.2487240 1.0000000
Zn D
7.7475000 1.0000000
Zn D
3.9438000 1.0000000
Zn D
0.0889700 1.0000000
Zn F
10.2593000 1.0000000
Zn F
3.9810000 1.0000000
Zn F
1.4615000 1.0000000
Zn F
0.5365400 1.0000000
Zn G
9.2476000 1.0000000
Zn G
4.0243000 1.0000000
Zn G
1.7512600 1.0000000
end
basis "Y_aug-cc-pwCVTZ-DK" SPHERICAL
Y S
125652000.0000000 0.0000380 -0.0000220 0.0000060 -0.0000020 0.0000010 0.0000010 0.0000010
20133700.0000000 0.0000990 -0.0000570 0.0000150 -0.0000050 0.0000010 0.0000020 0.0000040
4277710.0000000 0.0002750 -0.0001590 0.0000420 -0.0000150 0.0000040 0.0000070 0.0000100
1129920.0000000 0.0006340 -0.0003680 0.0000970 -0.0000350 0.0000100 0.0000160 0.0000230
351974.0000000 0.0013810 -0.0008030 0.0002120 -0.0000760 0.0000210 0.0000350 0.0000510
123945.0000000 0.0028690 -0.0016720 0.0004420 -0.0001590 0.0000430 0.0000720 0.0001040
47739.9000000 0.0059230 -0.0034650 0.0009200 -0.0003300 0.0000900 0.0001520 0.0002250
19619.2000000 0.0123320 -0.0072570 0.0019340 -0.0006950 0.0001900 0.0003130 0.0004420
8450.3600000 0.0261600 -0.0155630 0.0041920 -0.0015050 0.0004100 0.0007010 0.0010560
3769.0200000 0.0556820 -0.0337490 0.0092110 -0.0033110 0.0009050 0.0014760 0.0020350
1727.9100000 0.1138630 -0.0716650 0.0201940 -0.0072380 0.0019740 0.0034120 0.0052400
811.0400000 0.2051020 -0.1390300 0.0412260 -0.0148080 0.0040530 0.0065110 0.0087090
389.1110000 0.2814370 -0.2226090 0.0731750 -0.0261900 0.0071420 0.0126710 0.0202960
190.7170000 0.2287340 -0.2338900 0.0874300 -0.0316290 0.0087000 0.0128480 0.0140590
95.4433000 0.0890280 -0.0401650 0.0099990 -0.0034010 0.0008310 0.0055480 0.0191750
48.6821000 0.0824400 0.3553160 -0.2504440 0.0946240 -0.0258900 -0.0530480 -0.1030150
25.2032000 0.1083430 0.5138360 -0.4946370 0.2044610 -0.0573760 -0.0770720 -0.0627500
13.1419000 0.0442950 0.2129770 -0.2142400 0.0856020 -0.0230220 -0.0781360 -0.2157100
6.8166900 0.0108440 0.0360490 0.4939470 -0.2538650 0.0712900 0.1960260 0.4965000
3.4533900 0.0084610 0.0200810 0.6907770 -0.6127890 0.1938920 0.2199610 0.0288990
1.6659100 0.0019320 0.0043340 0.1581590 -0.1264940 0.0312430 0.2714330 0.9537960
0.7900420 -0.0000540 -0.0001540 0.0015260 0.7436770 -0.2852390 -1.0439730 -3.3467460
0.3582790 0.0000200 0.0000270 0.0034050 0.5597720 -0.3947980 -0.2222660 2.7612670
0.0954820 -0.0000120 -0.0000270 -0.0004310 0.0475750 0.1501200 2.6686410 1.3724070
0.0539170 0.0000090 0.0000190 0.0003640 -0.0190500 0.6757620 -1.3420860 -3.9422120
Y S
0.0238090 1.0000000
Y S
1.8502000 1.0000000
Y S
0.4040000 1.0000000
Y S
0.0105000 1.0000000
Y P
899731.0000000 0.0000140 -0.0000060 0.0000020 -0.0000010 -0.0000010 -0.0000010
150037.0000000 0.0000530 -0.0000210 0.0000070 -0.0000020 -0.0000040 -0.0000050
34339.3000000 0.0002080 -0.0000840 0.0000280 -0.0000070 -0.0000170 -0.0000200
9996.3200000 0.0007750 -0.0003140 0.0001060 -0.0000280 -0.0000620 -0.0000700
3481.5200000 0.0028250 -0.0011490 0.0003890 -0.0001020 -0.0002350 -0.0002780
1382.5800000 0.0097320 -0.0039830 0.0013490 -0.0003530 -0.0007770 -0.0008700
603.4010000 0.0303590 -0.0126000 0.0042740 -0.0011180 -0.0025980 -0.0031000
281.5920000 0.0828300 -0.0352680 0.0119970 -0.0031360 -0.0068700 -0.0076420
137.7670000 0.1847570 -0.0819870 0.0280270 -0.0073370 -0.0172090 -0.0207720
69.6793000 0.3116770 -0.1459460 0.0502390 -0.0131460 -0.0281710 -0.0304950
36.0696000 0.3427930 -0.1639830 0.0566460 -0.0148640 -0.0376570 -0.0490530
18.9597000 0.1889650 -0.0007890 -0.0063640 0.0018970 0.0126630 0.0273890
10.0434000 0.0357120 0.2968570 -0.1256460 0.0333980 0.0591940 0.0512960
5.3130700 -0.0051850 0.4753820 -0.2231580 0.0606620 0.1749240 0.2533410
2.7721800 -0.0049220 0.2970230 -0.1444230 0.0379810 0.0307070 -0.0539630
1.4017300 -0.0008290 0.0496310 0.2396110 -0.0741550 -0.0601690 -0.0228610
0.6837770 0.0000540 -0.0016450 0.5197150 -0.1789410 -0.8888730 -1.5625650
0.3265150 0.0000940 -0.0031360 0.3711800 -0.1616030 0.3769820 2.3965880
0.1331130 0.0000110 -0.0004470 0.0688960 0.1999360 1.3851310 -0.9263150
0.0565070 0.0000020 -0.0000380 -0.0032160 0.6151410 -0.9603310 -0.9296140
Y P
0.0230720 1.0000000
Y P
2.0513000 1.0000000
Y P
0.6137000 1.0000000
Y P
0.0094000 1.0000000
Y D
1692.8100000 0.0001720 -0.0000310 0.0000350 -0.0000420
495.3540000 0.0015040 -0.0002740 0.0003060 -0.0003750
185.7570000 0.0088970 -0.0016290 0.0018110 -0.0022030
80.7331000 0.0349980 -0.0064310 0.0071820 -0.0088120
38.1052000 0.1020330 -0.0189300 0.0210830 -0.0257040
18.7825000 0.2187390 -0.0407270 0.0455820 -0.0560910
9.4512200 0.3241590 -0.0585640 0.0647290 -0.0776040
4.7787300 0.3330020 -0.0555840 0.0610630 -0.0719720
2.3834500 0.1976710 0.0031940 -0.0122660 0.0271310
1.1262500 0.0473440 0.1495820 -0.1866690 0.2803270
0.4918370 0.0020740 0.3059940 -0.3892700 0.5362770
0.2031270 0.0003690 0.3834170 -0.2383360 -0.5530610
0.0806030 -0.0000910 0.3322840 0.4661860 -0.6755560
Y D
0.0303380 1.0000000
Y D
1.0628000 1.0000000
Y D
0.5073000 1.0000000
Y D
0.0114000 1.0000000
Y F
1.1743000 1.0000000
Y F
0.4182000 1.0000000
Y F
0.1232000 1.0000000
Y F
0.0363000 1.0000000
Y G
0.9633000 1.0000000
Y G
0.2762000 1.0000000
Y G
0.0792000 1.0000000
end
basis "Zr_aug-cc-pwCVTZ-DK" SPHERICAL
Zr S
137465000.0000000 0.0000390 -0.0000210 0.0000060 -0.0000020 0.0000010 0.0000010 0.0000020
21983900.0000000 0.0001020 -0.0000560 0.0000150 -0.0000060 0.0000020 0.0000030 0.0000040
4663660.0000000 0.0002830 -0.0001540 0.0000430 -0.0000160 0.0000040 0.0000080 0.0000120
1230450.0000000 0.0006530 -0.0003550 0.0000990 -0.0000370 0.0000100 0.0000180 0.0000270
382971.0000000 0.0014170 -0.0007720 0.0002150 -0.0000800 0.0000220 0.0000390 0.0000580
134784.0000000 0.0029290 -0.0015990 0.0004470 -0.0001660 0.0000460 0.0000810 0.0001180
51894.2000000 0.0060140 -0.0032960 0.0009250 -0.0003430 0.0000940 0.0001710 0.0002540
21319.8000000 0.0124350 -0.0068570 0.0019300 -0.0007160 0.0001970 0.0003470 0.0005000
9179.9200000 0.0261990 -0.0146080 0.0041530 -0.0015380 0.0004230 0.0007770 0.0011710
4092.8100000 0.0554640 -0.0315190 0.0090710 -0.0033620 0.0009270 0.0016050 0.0022820
1875.3900000 0.1132890 -0.0668790 0.0198280 -0.0073280 0.0020180 0.0037570 0.0057400
879.6740000 0.2051980 -0.1304680 0.0405300 -0.0150040 0.0041420 0.0070360 0.0098090
421.7030000 0.2861040 -0.2120310 0.0724480 -0.0267120 0.0073600 0.0141370 0.0222160
206.5130000 0.2401140 -0.2295690 0.0884220 -0.0329150 0.0091190 0.0139740 0.0172170
103.2640000 0.0943790 -0.0480050 0.0150670 -0.0054230 0.0014430 0.0082520 0.0203720
52.6403000 0.0706840 0.3457620 -0.2428610 0.0942620 -0.0261460 -0.0600270 -0.1080960
27.2498000 0.0937670 0.5209040 -0.4974240 0.2112000 -0.0596490 -0.0805800 -0.0846130
14.2193000 0.0396260 0.2244900 -0.2335070 0.0974330 -0.0270770 -0.1032140 -0.2264530
7.3900300 0.0103750 0.0378260 0.4854210 -0.2577540 0.0741240 0.2392630 0.5213300
3.7578500 0.0083670 0.0202080 0.7020170 -0.6437290 0.2051780 0.2188950 0.1380690
1.8239100 0.0019550 0.0043710 0.1631350 -0.1211340 0.0316960 0.3606080 0.8852170
0.8720740 -0.0000590 -0.0001770 0.0016550 0.7660700 -0.3079690 -1.3339990 -3.7091920
0.3965840 0.0000130 -0.0000130 0.0030010 0.5479130 -0.3842290 0.0562250 3.4756970
0.1045330 -0.0000110 -0.0000230 -0.0003620 0.0433770 0.2243790 2.5986730 -0.2666100
0.0556850 0.0000080 0.0000140 0.0002950 -0.0166790 0.6526520 -1.5901640 -2.2712720
Zr S
0.0249620 1.0000000
Zr S
2.1192000 1.0000000
Zr S
0.4888000 1.0000000
Zr S
0.0112000 1.0000000
Zr P
1026890.0000000 0.0000140 -0.0000060 0.0000020 -0.0000010 -0.0000010 -0.0000010
166325.0000000 0.0000540 -0.0000220 0.0000080 -0.0000020 -0.0000030 -0.0000050
37381.9000000 0.0002110 -0.0000860 0.0000300 -0.0000080 -0.0000120 -0.0000200
10771.6000000 0.0007820 -0.0003200 0.0001130 -0.0000310 -0.0000440 -0.0000730
3733.5900000 0.0028240 -0.0011590 0.0004080 -0.0001120 -0.0001580 -0.0002750
1480.4400000 0.0096440 -0.0039830 0.0014030 -0.0003850 -0.0005440 -0.0009030
646.1670000 0.0299270 -0.0125320 0.0044240 -0.0012160 -0.0017170 -0.0030050
301.6820000 0.0815930 -0.0350530 0.0124070 -0.0034030 -0.0048120 -0.0079310
147.5910000 0.1827890 -0.0818230 0.0291180 -0.0080150 -0.0113090 -0.0199890
74.5800000 0.3108630 -0.1469170 0.0526350 -0.0144450 -0.0204390 -0.0329840
38.5385000 0.3449150 -0.1665300 0.0599290 -0.0165750 -0.0233420 -0.0444290
20.2133000 0.1912910 -0.0019580 -0.0065290 0.0022160 0.0029340 0.0152060
10.6887000 0.0358310 0.3022470 -0.1338850 0.0373230 0.0530020 0.0721590
5.6538700 -0.0055640 0.4800820 -0.2384410 0.0690390 0.0969350 0.2108560
2.9595100 -0.0049940 0.2895230 -0.1409390 0.0378250 0.0553000 0.0289350
1.5093500 -0.0007890 0.0460620 0.2670430 -0.0877260 -0.1263110 -0.1300640
0.7426710 0.0000320 -0.0010090 0.5264040 -0.2031560 -0.2883080 -1.0529780
0.3561060 0.0000840 -0.0026480 0.3500400 -0.1411200 -0.2127200 0.8409110
0.1432030 0.0000050 -0.0002700 0.0607950 0.2623720 0.5617710 1.1121990
0.0613660 0.0000030 -0.0000550 -0.0035120 0.6031610 0.5907190 -1.1576550
Zr P
0.0253800 1.0000000
Zr P
2.2454000 1.0000000
Zr P
0.6616000 1.0000000
Zr P
0.0105000 1.0000000
Zr D
1873.9800000 0.0001650 -0.0000360 0.0000380 -0.0000510
538.4570000 0.0014760 -0.0003200 0.0003410 -0.0004560
201.3810000 0.0087010 -0.0018890 0.0020070 -0.0027100
87.7228000 0.0342520 -0.0074860 0.0079710 -0.0107010
41.4951000 0.1005890 -0.0221550 0.0235960 -0.0320450
20.4746000 0.2180290 -0.0483830 0.0516520 -0.0694640
10.3147000 0.3259560 -0.0698250 0.0737130 -0.0980730
5.2323700 0.3343750 -0.0662840 0.0681610 -0.0800630
2.6265600 0.1951030 0.0093450 -0.0221710 0.0548690
1.2521400 0.0452140 0.1800330 -0.2243400 0.4033390
0.5665690 0.0018540 0.3375510 -0.4064670 0.4207990
0.2447510 0.0004680 0.3797130 -0.1230570 -0.7613030
0.1007930 -0.0001050 0.2816470 0.5401810 -0.3936520
Zr D
0.0387210 1.0000000
Zr D
1.2836000 1.0000000
Zr D
0.6138000 1.0000000
Zr D
0.0149000 1.0000000
Zr F
1.4344000 1.0000000
Zr F
0.5562000 1.0000000
Zr F
0.1873000 1.0000000
Zr F
0.0631000 1.0000000
Zr G
1.2550000 1.0000000
Zr G
0.4157000 1.0000000
Zr G
0.1377000 1.0000000
end
basis "Nb_aug-cc-pwCVTZ-DK" SPHERICAL
Nb S
148730000.0000000 0.0000410 -0.0000200 0.0000060 -0.0000020 0.0000010 0.0000010 0.0000020
23767800.0000000 0.0001070 -0.0000530 0.0000160 -0.0000060 0.0000020 0.0000030 0.0000050
5046420.0000000 0.0002940 -0.0001460 0.0000440 -0.0000170 0.0000050 0.0000090 0.0000130
1333380.0000000 0.0006750 -0.0003340 0.0001010 -0.0000380 0.0000110 0.0000200 0.0000290
415571.0000000 0.0014590 -0.0007240 0.0002180 -0.0000830 0.0000230 0.0000420 0.0000640
146370.0000000 0.0030020 -0.0014930 0.0004510 -0.0001720 0.0000470 0.0000870 0.0001300
56350.8000000 0.0061330 -0.0030630 0.0009280 -0.0003540 0.0000970 0.0001820 0.0002750
23127.9000000 0.0126210 -0.0063440 0.0019290 -0.0007350 0.0002030 0.0003670 0.0005450
9940.2500000 0.0264740 -0.0134640 0.0041300 -0.0015720 0.0004330 0.0008210 0.0012510
4420.8100000 0.0558980 -0.0289990 0.0089920 -0.0034260 0.0009450 0.0016860 0.0024790
2019.8800000 0.1142690 -0.0616640 0.0196400 -0.0074620 0.0020560 0.0039570 0.0060800
944.6900000 0.2081040 -0.1212130 0.0402340 -0.0153020 0.0042220 0.0073850 0.0107370
451.6810000 0.2936160 -0.1998810 0.0722700 -0.0273680 0.0075480 0.0150090 0.0234840
220.7490000 0.2517500 -0.2214680 0.0891500 -0.0340370 0.0094170 0.0147870 0.0200450
110.2620000 0.0988110 -0.0490010 0.0173520 -0.0064790 0.0017690 0.0096260 0.0199520
56.2091000 0.0565980 0.3425590 -0.2402570 0.0956110 -0.0266170 -0.0641220 -0.1102060
29.1336000 0.0730030 0.5252470 -0.4991280 0.2170360 -0.0612000 -0.0833920 -0.1055590
15.2394000 0.0313210 0.2316160 -0.2448270 0.1058950 -0.0298710 -0.1175960 -0.2244700
7.9473000 0.0093030 0.0391050 0.4815720 -0.2639330 0.0768170 0.2639850 0.5229320
4.0572900 0.0079850 0.0199740 0.7099620 -0.6715680 0.2140280 0.2260250 0.2652400
1.9768800 0.0018860 0.0043170 0.1650660 -0.1085610 0.0285210 0.3977440 0.7120250
0.9521430 -0.0000610 -0.0002310 0.0016990 0.7849520 -0.3245640 -1.4946160 -3.7592960
0.4336490 0.0000100 -0.0000460 0.0027620 0.5342750 -0.3700090 0.2297770 3.7656100
0.1145890 -0.0000100 -0.0000230 -0.0003210 0.0397640 0.2587600 2.4372080 -1.0027180
0.0584420 0.0000070 0.0000130 0.0002510 -0.0144210 0.6441050 -1.5738370 -1.4369880
Nb S
0.0261710 1.0000000
Nb S
2.3674000 1.0000000
Nb S
0.5760000 1.0000000
Nb S
0.0117000 1.0000000
Nb P
1081950.0000000 0.0000150 -0.0000060 0.0000020 -0.0000010 -0.0000010 -0.0000010
178505.0000000 0.0000550 -0.0000230 0.0000080 -0.0000020 -0.0000030 -0.0000050
40400.2000000 0.0002130 -0.0000880 0.0000320 -0.0000090 -0.0000130 -0.0000210
11646.1000000 0.0007810 -0.0003230 0.0001170 -0.0000320 -0.0000470 -0.0000770
4025.9500000 0.0027980 -0.0011610 0.0004210 -0.0001160 -0.0001710 -0.0002860
1590.7600000 0.0095200 -0.0039790 0.0014440 -0.0003980 -0.0005830 -0.0009390
692.1700000 0.0295350 -0.0125140 0.0045510 -0.0012590 -0.0018480 -0.0031050
322.4500000 0.0806560 -0.0350620 0.0127820 -0.0035260 -0.0051640 -0.0082690
157.5390000 0.1812980 -0.0820970 0.0301060 -0.0083400 -0.0122450 -0.0207510
79.5406000 0.3098780 -0.1482120 0.0547220 -0.0151020 -0.0221060 -0.0348160
41.0712000 0.3460410 -0.1690290 0.0627290 -0.0174760 -0.0257350 -0.0463250
21.5218000 0.1933500 -0.0035330 -0.0065180 0.0023180 0.0035940 0.0147710
11.3695000 0.0364850 0.3067500 -0.1412030 0.0396640 0.0576340 0.0803410
6.0122400 -0.0053490 0.4848860 -0.2524050 0.0740170 0.1096990 0.2209270
3.1533300 -0.0047070 0.2827780 -0.1357600 0.0359800 0.0520880 0.0334430
1.6193400 -0.0007060 0.0428690 0.2922750 -0.0977950 -0.1418920 -0.2002930
0.8011640 0.0000120 -0.0004370 0.5296340 -0.2127080 -0.3298490 -1.0346950
0.3849500 0.0000720 -0.0022680 0.3314770 -0.1204140 -0.1568540 0.9987380
0.1534890 0.0000010 -0.0001410 0.0542130 0.2917430 0.6292060 0.9322770
0.0654720 0.0000030 -0.0000700 -0.0034560 0.5912140 0.5198610 -1.1496270
Nb P
0.0270960 1.0000000
Nb P
2.4940000 1.0000000
Nb P
0.7293000 1.0000000
Nb P
0.0112000 1.0000000
Nb D
2047.1800000 0.0001570 -0.0000380 0.0000390 -0.0000570
599.8590000 0.0013530 -0.0003270 0.0003390 -0.0004800
224.1360000 0.0081000 -0.0019570 0.0020300 -0.0029260
97.1815000 0.0325480 -0.0079200 0.0082370 -0.0117090
45.9133000 0.0965810 -0.0236740 0.0246380 -0.0358010
22.7242000 0.2118530 -0.0524380 0.0547380 -0.0780390
11.5075000 0.3227170 -0.0771350 0.0794650 -0.1128190
5.8693800 0.3378230 -0.0748630 0.0746190 -0.0870670
2.9685200 0.2005590 0.0085390 -0.0244160 0.0687310
1.4328500 0.0475920 0.1936060 -0.2434820 0.4755960
0.6629510 0.0021660 0.3516780 -0.4058840 0.3420330
0.2940320 0.0004910 0.3741950 -0.0692540 -0.8311780
0.1239340 -0.0001120 0.2573040 0.5462220 -0.2779220
Nb D
0.0483960 1.0000000
Nb D
1.5173000 1.0000000
Nb D
0.7381000 1.0000000
Nb D
0.0189000 1.0000000
Nb F
1.7043000 1.0000000
Nb F
0.6966000 1.0000000
Nb F
0.2533000 1.0000000
Nb F
0.0921000 1.0000000
Nb G
1.5560000 1.0000000
Nb G
0.5817000 1.0000000
Nb G
0.2175000 1.0000000
end
basis "Mo_aug-cc-pwCVTZ-DK" SPHERICAL
Mo S
162227000.0000000 0.0000430 -0.0000170 0.0000060 -0.0000020 0.0000010 0.0000010 0.0000020
25688100.0000000 0.0001130 -0.0000460 0.0000160 -0.0000060 0.0000020 0.0000030 0.0000050
5428430.0000000 0.0003120 -0.0001270 0.0000450 -0.0000180 0.0000050 0.0000090 0.0000140
1432080.0000000 0.0007130 -0.0002900 0.0001040 -0.0000400 0.0000110 0.0000210 0.0000320
446571.0000000 0.0015320 -0.0006250 0.0002230 -0.0000870 0.0000240 0.0000450 0.0000690
157565.0000000 0.0031310 -0.0012800 0.0004580 -0.0001780 0.0000490 0.0000910 0.0001400
60800.4000000 0.0063490 -0.0026090 0.0009350 -0.0003640 0.0000990 0.0001890 0.0002920
25011.8000000 0.0129570 -0.0053630 0.0019260 -0.0007510 0.0002050 0.0003780 0.0005780
10771.0000000 0.0269590 -0.0113070 0.0040900 -0.0015920 0.0004350 0.0008380 0.0013010
4796.8400000 0.0565710 -0.0242550 0.0088380 -0.0034440 0.0009410 0.0017090 0.0026000
2193.2000000 0.1154950 -0.0517120 0.0192220 -0.0074690 0.0020390 0.0039900 0.0062270
1025.7600000 0.2118170 -0.1029860 0.0394110 -0.0153240 0.0041890 0.0074660 0.0112900
490.1640000 0.3050670 -0.1749000 0.0713080 -0.0276010 0.0075440 0.0152260 0.0240220
239.3290000 0.2726880 -0.2038080 0.0899960 -0.0350830 0.0096130 0.0155120 0.0226650
119.4130000 0.1085990 -0.0524740 0.0229770 -0.0088450 0.0024130 0.0107860 0.0198790
60.8193000 0.0311930 0.3315870 -0.2304730 0.0935010 -0.0258250 -0.0632730 -0.1063440
31.5113000 0.0337550 0.5329750 -0.5003740 0.2216680 -0.0619260 -0.0871520 -0.1260250
16.4919000 0.0144760 0.2456630 -0.2664810 0.1190100 -0.0334550 -0.1252170 -0.2195240
8.6161400 0.0066790 0.0418160 0.4671500 -0.2618900 0.0758980 0.2657180 0.4965450
4.4141500 0.0068920 0.0205410 0.7226830 -0.6954170 0.2199000 0.2413300 0.3930060
2.1627000 0.0017280 0.0045370 0.1735690 -0.1131260 0.0297750 0.4142440 0.5776010
1.0461000 -0.0000530 -0.0002940 0.0018230 0.7962080 -0.3303870 -1.5497140 -3.7540260
0.4762780 0.0000120 -0.0001050 0.0025560 0.5331810 -0.3598590 0.2795180 3.8634390
0.1268570 -0.0000100 -0.0000250 -0.0003390 0.0387520 0.2478020 2.3193200 -1.2209960
0.0638610 0.0000060 0.0000120 0.0002540 -0.0137460 0.6410330 -1.4392150 -1.1453990
Mo S
0.0281070 1.0000000
Mo S
2.6873000 1.0000000
Mo S
0.6522000 1.0000000
Mo S
0.0124000 1.0000000
Mo P
1206380.0000000 0.0000150 -0.0000060 0.0000020 0.0000010 -0.0000010 -0.0000020
200084.0000000 0.0000550 -0.0000230 0.0000080 0.0000020 -0.0000040 -0.0000060
45281.8000000 0.0002070 -0.0000870 0.0000320 0.0000090 -0.0000140 -0.0000220
13010.1000000 0.0007480 -0.0003160 0.0001160 0.0000320 -0.0000490 -0.0000780
4474.9900000 0.0026550 -0.0011260 0.0004140 0.0001130 -0.0001750 -0.0002890
1758.5000000 0.0090060 -0.0038440 0.0014130 0.0003870 -0.0005950 -0.0009480
761.2450000 0.0280320 -0.0121250 0.0044670 0.0012260 -0.0018950 -0.0031370
353.1500000 0.0771040 -0.0341830 0.0126280 0.0034590 -0.0053190 -0.0084320
172.0400000 0.1752570 -0.0808960 0.0300720 0.0082700 -0.0127850 -0.0213280
86.7370000 0.3039310 -0.1480080 0.0554390 0.0151950 -0.0233360 -0.0364610
44.7887000 0.3475700 -0.1740180 0.0656020 0.0181410 -0.0282080 -0.0495890
23.5044000 0.2025980 -0.0169970 -0.0014620 -0.0008960 0.0018820 0.0115670
12.4520000 0.0425910 0.2938150 -0.1396540 -0.0390370 0.0591650 0.0832840
6.6120500 -0.0028980 0.4869490 -0.2601410 -0.0757210 0.1192730 0.2325200
3.4870300 -0.0036770 0.2947520 -0.1484840 -0.0397200 0.0589200 0.0500170
1.8033000 -0.0005880 0.0473630 0.2907740 0.0976010 -0.1483110 -0.2401780
0.8939430 0.0000180 -0.0003780 0.5350980 0.2133040 -0.3626210 -1.0327420
0.4285930 0.0000700 -0.0023640 0.3336620 0.1173450 -0.1214220 1.0666440
0.1701960 0.0000020 -0.0001630 0.0538120 -0.2870540 0.6465160 0.8318460
0.0716650 0.0000020 -0.0000630 -0.0033760 -0.5891390 0.4914620 -1.1222900
Mo P
0.0292390 1.0000000
Mo P
2.8219000 1.0000000
Mo P
0.8168000 1.0000000
Mo P
0.0119000 1.0000000
Mo D
2176.1800000 0.0001630 -0.0000420 0.0000430 -0.0000640
623.7920000 0.0014450 -0.0003760 0.0003800 -0.0005580
231.7980000 0.0086280 -0.0022460 0.0022850 -0.0033850
100.5040000 0.0344030 -0.0090320 0.0091540 -0.0134850
47.5065000 0.1016110 -0.0268800 0.0274530 -0.0410260
23.5103000 0.2202730 -0.0588460 0.0598630 -0.0885620
11.9078000 0.3299860 -0.0847910 0.0857070 -0.1236640
6.0820200 0.3348450 -0.0784200 0.0730670 -0.0878110
3.0807100 0.1856540 0.0257280 -0.0421480 0.1169900
1.4852500 0.0393380 0.2293670 -0.2892500 0.5726770
0.6892400 0.0014100 0.3725650 -0.3951860 0.1386100
0.3073880 0.0004510 0.3577360 0.0520610 -0.9149480
0.1305320 -0.0000990 0.2187660 0.5781250 0.0060120
Mo D
0.0512460 1.0000000
Mo D
1.6931000 1.0000000
Mo D
0.8182000 1.0000000
Mo D
0.0201000 1.0000000
Mo F
1.9595000 1.0000000
Mo F
0.8265000 1.0000000
Mo F
0.3136000 1.0000000
Mo F
0.1190000 1.0000000
Mo G
1.8095000 1.0000000
Mo G
0.7188000 1.0000000
Mo G
0.2855000 1.0000000
end
basis "Tc_aug-cc-pwCVTZ-DK" SPHERICAL
Tc S
178961000.0000000 0.0000430 -0.0000190 0.0000060 -0.0000030 0.0000010 0.0000010 0.0000020
28148200.0000000 0.0001140 -0.0000490 0.0000170 -0.0000070 0.0000020 0.0000030 0.0000050
5914010.0000000 0.0003140 -0.0001350 0.0000460 -0.0000180 0.0000050 0.0000090 0.0000150
1552760.0000000 0.0007180 -0.0003090 0.0001060 -0.0000420 0.0000110 0.0000220 0.0000330
482395.0000000 0.0015410 -0.0006650 0.0002290 -0.0000910 0.0000240 0.0000470 0.0000720
169737.0000000 0.0031420 -0.0013590 0.0004680 -0.0001850 0.0000500 0.0000950 0.0001460
65376.0000000 0.0063430 -0.0027560 0.0009530 -0.0003770 0.0001010 0.0001960 0.0003030
26865.3000000 0.0128650 -0.0056310 0.0019510 -0.0007720 0.0002070 0.0003890 0.0006030
11564.1000000 0.0265800 -0.0117810 0.0041130 -0.0016260 0.0004350 0.0008580 0.0013250
5150.3200000 0.0553900 -0.0250750 0.0088260 -0.0034910 0.0009350 0.0017310 0.0026850
2355.6900000 0.1125490 -0.0530900 0.0191010 -0.0075330 0.0020160 0.0040390 0.0062370
1102.3400000 0.2063370 -0.1052320 0.0390900 -0.0154220 0.0041320 0.0074900 0.0116520
527.0590000 0.2990520 -0.1783810 0.0709630 -0.0278620 0.0074660 0.0154580 0.0238440
257.4680000 0.2719330 -0.2095460 0.0909350 -0.0359250 0.0096460 0.0157540 0.0248310
128.5040000 0.1126190 -0.0629670 0.0274540 -0.0107650 0.0028900 0.0122800 0.0182700
65.4587000 0.0375590 0.3179020 -0.2234740 0.0918410 -0.0248900 -0.0635560 -0.0979380
33.9144000 0.0437580 0.5332110 -0.5028100 0.2257930 -0.0618080 -0.0871020 -0.1470280
17.7481000 0.0196590 0.2551560 -0.2858970 0.1309140 -0.0362310 -0.1366610 -0.1982040
9.2726700 0.0081340 0.0449990 0.4598010 -0.2642190 0.0754020 0.2761530 0.4388850
4.7523800 0.0081610 0.0227030 0.7330610 -0.7202240 0.2236020 0.2425900 0.5325560
2.3310300 0.0020330 0.0049700 0.1760240 -0.1028710 0.0248900 0.4418520 0.4184560
1.1301700 -0.0000570 -0.0002370 0.0021870 0.8117620 -0.3329940 -1.6460860 -3.6812570
0.5131080 0.0000130 -0.0000920 0.0024930 0.5218420 -0.3418400 0.4232050 3.8999050
0.1304190 -0.0000100 -0.0000180 -0.0002820 0.0351890 0.2850890 2.2050540 -1.5926540
0.0638980 0.0000070 0.0000080 0.0002220 -0.0127690 0.6232290 -1.4702530 -0.6172010
Tc S
0.0284770 1.0000000
Tc S
2.9549000 1.0000000
Tc S
0.7437000 1.0000000
Tc S
0.0127000 1.0000000
Tc P
1341110.0000000 0.0000150 -0.0000060 0.0000020 -0.0000010 -0.0000010 -0.0000020
223449.0000000 0.0000540 -0.0000230 0.0000090 -0.0000020 -0.0000040 -0.0000060
50289.1000000 0.0002060 -0.0000850 0.0000330 -0.0000090 -0.0000140 -0.0000230
14301.8000000 0.0007400 -0.0003070 0.0001170 -0.0000320 -0.0000510 -0.0000820
4864.9100000 0.0026260 -0.0010940 0.0004190 -0.0001130 -0.0001840 -0.0002990
1893.2600000 0.0089310 -0.0037460 0.0014340 -0.0003850 -0.0006260 -0.0009910
813.7200000 0.0278940 -0.0118550 0.0045490 -0.0012240 -0.0020040 -0.0032650
375.8210000 0.0769050 -0.0335210 0.0128910 -0.0034600 -0.0056270 -0.0088730
182.6910000 0.1751450 -0.0795270 0.0307600 -0.0082870 -0.0135870 -0.0222830
92.0455000 0.3045590 -0.1460930 0.0568800 -0.0152770 -0.0247950 -0.0386770
47.5245000 0.3498630 -0.1725010 0.0675890 -0.0183080 -0.0302750 -0.0517820
24.9323000 0.2044260 -0.0163100 -0.0012950 0.0008390 0.0022220 0.0107390
13.1975000 0.0401360 0.2987230 -0.1455070 0.0399270 0.0637270 0.0937030
7.0011400 -0.0078320 0.4925100 -0.2719500 0.0775620 0.1306480 0.2422200
3.6931800 -0.0064270 0.2883970 -0.1411130 0.0366150 0.0554210 0.0577850
1.9177400 -0.0009580 0.0435590 0.3140090 -0.1039740 -0.1678540 -0.3227350
0.9528720 0.0000480 -0.0007580 0.5364510 -0.2105780 -0.3953770 -1.0029390
0.4573390 0.0001060 -0.0025530 0.3167580 -0.1018400 -0.0513970 1.2167690
0.1805310 0.0000040 -0.0001370 0.0478290 0.2924190 0.6680980 0.6344150
0.0752910 0.0000030 -0.0000690 -0.0030480 0.5825860 0.4465640 -1.0760190
Tc P
0.0304790 1.0000000
Tc P
3.1053000 1.0000000
Tc P
0.8939000 1.0000000
Tc P
0.0123000 1.0000000
Tc D
2481.8700000 0.0001470 -0.0000400 0.0000400 -0.0000630
697.0580000 0.0013290 -0.0003670 0.0003580 -0.0005610
257.4370000 0.0079720 -0.0022000 0.0021620 -0.0034270
111.6320000 0.0320700 -0.0089220 0.0087300 -0.0137590
52.8611000 0.0959310 -0.0269030 0.0265440 -0.0424820
26.2047000 0.2127570 -0.0603340 0.0593390 -0.0941600
13.2981000 0.3266690 -0.0893810 0.0873960 -0.1349860
6.8185100 0.3388620 -0.0847870 0.0756220 -0.0964510
3.4826200 0.1933480 0.0209990 -0.0335180 0.1169460
1.7064600 0.0433620 0.2292420 -0.2818520 0.6181420
0.8045800 0.0020080 0.3731980 -0.3974720 0.1134760
0.3630130 0.0004560 0.3559500 0.0432450 -0.9378260
0.1545410 -0.0000580 0.2172430 0.5763730 0.0451100
Tc D
0.0602240 1.0000000
Tc D
1.9326000 1.0000000
Tc D
0.9486000 1.0000000
Tc D
0.0235000 1.0000000
Tc F
2.2152000 1.0000000
Tc F
0.9564000 1.0000000
Tc F
0.3737000 1.0000000
Tc F
0.1460000 1.0000000
Tc G
2.0514000 1.0000000
Tc G
0.8539000 1.0000000
Tc G
0.3554000 1.0000000
end
basis "Ru_aug-cc-pwCVTZ-DK" SPHERICAL
Ru S
192708000.0000000 0.0000430 -0.0000220 0.0000070 -0.0000030 0.0000010 0.0000010 0.0000020
30168800.0000000 0.0001140 -0.0000570 0.0000180 -0.0000070 0.0000020 0.0000040 0.0000050
6339070.0000000 0.0003130 -0.0001560 0.0000480 -0.0000190 0.0000050 0.0000100 0.0000150
1668940.0000000 0.0007100 -0.0003550 0.0001100 -0.0000440 0.0000120 0.0000240 0.0000340
520455.0000000 0.0015130 -0.0007580 0.0002340 -0.0000940 0.0000250 0.0000510 0.0000720
183800.0000000 0.0030630 -0.0015390 0.0004760 -0.0001910 0.0000500 0.0001020 0.0001470
70986.5000000 0.0061410 -0.0030990 0.0009620 -0.0003850 0.0001010 0.0002090 0.0002990
29211.0000000 0.0123760 -0.0062850 0.0019580 -0.0007830 0.0002070 0.0004130 0.0005990
12572.0000000 0.0254270 -0.0130610 0.0041060 -0.0016400 0.0004320 0.0009030 0.0012830
5590.3500000 0.0527840 -0.0276330 0.0087800 -0.0035080 0.0009250 0.0018220 0.0026640
2549.9300000 0.1071880 -0.0582250 0.0189830 -0.0075650 0.0019940 0.0042320 0.0059650
1189.0600000 0.1971680 -0.1149260 0.0389780 -0.0155340 0.0040990 0.0079160 0.0117050
566.3840000 0.2875370 -0.1935060 0.0712210 -0.0282560 0.0074550 0.0163240 0.0226950
275.7140000 0.2633660 -0.2260240 0.0925470 -0.0369270 0.0097680 0.0171370 0.0267800
137.2420000 0.1126640 -0.0751900 0.0306350 -0.0121770 0.0032110 0.0133870 0.0143220
69.8096000 0.0551880 0.3072190 -0.2207380 0.0918450 -0.0244990 -0.0661850 -0.0845700
36.1751000 0.0735220 0.5283130 -0.5059410 0.2302230 -0.0621450 -0.0942920 -0.1692620
18.9686000 0.0345760 0.2587270 -0.2986110 0.1396390 -0.0380230 -0.1476670 -0.1546610
9.9474900 0.0113210 0.0479550 0.4492940 -0.2641930 0.0742580 0.2896810 0.3409410
5.1249000 0.0102330 0.0251360 0.7395890 -0.7396320 0.2271880 0.2757290 0.6767680
2.5290800 0.0025890 0.0057370 0.1826020 -0.1040900 0.0232510 0.4451830 0.2555380
1.2282400 -0.0000550 -0.0001660 0.0034490 0.8185660 -0.3313700 -1.7607630 -3.5119980
0.5576660 0.0000190 -0.0000400 0.0029330 0.5210750 -0.3331680 0.5554240 3.7906500
0.1412190 -0.0000110 -0.0000170 -0.0002380 0.0347060 0.2761890 2.0537870 -1.5455260
0.0677970 0.0000070 0.0000090 0.0002020 -0.0119300 0.6217720 -1.3630430 -0.6554390
Ru S
0.0299500 1.0000000
Ru S
3.2904000 1.0000000
Ru S
0.8599000 1.0000000
Ru S
0.0132000 1.0000000
Ru P
1452000.0000000 0.0000160 -0.0000070 0.0000030 -0.0000010 -0.0000010 -0.0000020
242440.0000000 0.0000550 -0.0000230 0.0000090 -0.0000020 -0.0000040 -0.0000060
54514.6000000 0.0002070 -0.0000870 0.0000340 -0.0000090 -0.0000160 -0.0000240
15468.7000000 0.0007370 -0.0003110 0.0001210 -0.0000310 -0.0000560 -0.0000860
5248.3500000 0.0025880 -0.0010960 0.0004250 -0.0001090 -0.0001990 -0.0003100
2037.6900000 0.0087400 -0.0037280 0.0014470 -0.0003710 -0.0006690 -0.0010280
874.0680000 0.0272330 -0.0117680 0.0045760 -0.0011790 -0.0021410 -0.0033530
403.0030000 0.0752290 -0.0333290 0.0129940 -0.0033370 -0.0060000 -0.0092050
195.5710000 0.1724010 -0.0795170 0.0311910 -0.0080470 -0.0146490 -0.0230360
98.3394000 0.3026450 -0.1474680 0.0582600 -0.0149740 -0.0268340 -0.0409390
50.6490000 0.3516500 -0.1762520 0.0701040 -0.0181950 -0.0335550 -0.0542620
26.4932000 0.2078440 -0.0196990 -0.0003640 0.0006240 0.0026000 0.0090420
13.9803000 0.0417110 0.3033190 -0.1519670 0.0399400 0.0699410 0.1061360
7.3979000 -0.0064740 0.4980940 -0.2839930 0.0778640 0.1473520 0.2503260
3.9002600 -0.0054520 0.2815930 -0.1329090 0.0321270 0.0507380 0.0712790
2.0320700 -0.0007630 0.0404230 0.3370420 -0.1072560 -0.1932550 -0.4298390
1.0086100 0.0000240 -0.0003950 0.5386410 -0.2039290 -0.4491210 -0.9502270
0.4819550 0.0000870 -0.0022270 0.2994580 -0.0832740 0.0579430 1.4174230
0.1850400 -0.0000010 -0.0000530 0.0409390 0.3000320 0.7129020 0.3255950
0.0762420 0.0000030 -0.0000720 -0.0031450 0.5736740 0.3585830 -1.0012110
Ru P
0.0306540 1.0000000
Ru P
3.4601000 1.0000000
Ru P
0.9728000 1.0000000
Ru P
0.0123000 1.0000000
Ru D
2542.3500000 0.0001550 -0.0000450 0.0000440 -0.0000680
743.0080000 0.0012990 -0.0003750 0.0003680 -0.0005600
276.9520000 0.0077890 -0.0022530 0.0022170 -0.0034280
119.6690000 0.0319190 -0.0093050 0.0091350 -0.0139950
56.3448000 0.0967720 -0.0284640 0.0281380 -0.0439260
27.8568000 0.2147630 -0.0638600 0.0630960 -0.0976020
14.1591000 0.3281110 -0.0941660 0.0920460 -0.1382830
7.2956800 0.3375300 -0.0878080 0.0779820 -0.0910010
3.7509000 0.1893340 0.0272670 -0.0415170 0.1225150
1.8552600 0.0417930 0.2411360 -0.3024460 0.6496760
0.8820590 0.0021340 0.3760150 -0.3908460 0.0300890
0.4006220 0.0005090 0.3479190 0.0893140 -0.9156450
0.1713310 0.0000170 0.2077240 0.5664890 0.0780680
Ru D
0.0668650 1.0000000
Ru D
2.1520000 1.0000000
Ru D
1.0637000 1.0000000
Ru D
0.0261000 1.0000000
Ru F
2.4761000 1.0000000
Ru F
1.0946000 1.0000000
Ru F
0.4386000 1.0000000
Ru F
0.1757000 1.0000000
Ru G
2.3080000 1.0000000
Ru G
1.0050000 1.0000000
Ru G
0.4376000 1.0000000
end
basis "Rh_aug-cc-pwCVTZ-DK" SPHERICAL
Rh S
213061000.0000000 0.0000410 -0.0000260 0.0000070 -0.0000030 0.0000010 0.0000010 0.0000020
33108100.0000000 0.0001100 -0.0000680 0.0000180 -0.0000070 0.0000020 0.0000040 0.0000050
6913440.0000000 0.0003010 -0.0001870 0.0000490 -0.0000200 0.0000050 0.0000110 0.0000150
1810980.0000000 0.0006840 -0.0004250 0.0001130 -0.0000450 0.0000120 0.0000240 0.0000340
562527.0000000 0.0014550 -0.0009060 0.0002400 -0.0000970 0.0000250 0.0000520 0.0000730
198074.0000000 0.0029370 -0.0018340 0.0004870 -0.0001970 0.0000510 0.0001050 0.0001480
76340.6000000 0.0058650 -0.0036760 0.0009810 -0.0003960 0.0001020 0.0002140 0.0002980
31371.2000000 0.0117520 -0.0074080 0.0019860 -0.0008020 0.0002080 0.0004220 0.0006000
13490.6000000 0.0239790 -0.0152700 0.0041370 -0.0016680 0.0004320 0.0009110 0.0012610
5996.1200000 0.0494270 -0.0320130 0.0087900 -0.0035450 0.0009180 0.0018440 0.0026480
2734.3600000 0.0997830 -0.0667870 0.0189150 -0.0076080 0.0019690 0.0042110 0.0057740
1274.8500000 0.1829520 -0.1304240 0.0387700 -0.0155920 0.0040410 0.0079840 0.0116230
607.1210000 0.2665460 -0.2165740 0.0710510 -0.0284530 0.0073700 0.0161860 0.0217940
295.4460000 0.2442990 -0.2499370 0.0935170 -0.0376360 0.0097800 0.0178910 0.0277530
146.9910000 0.1089850 -0.0927970 0.0345320 -0.0138950 0.0035900 0.0131830 0.0124740
74.7215000 0.0817500 0.2900700 -0.2152480 0.0904650 -0.0236740 -0.0626660 -0.0746090
38.6938000 0.1214490 0.5194750 -0.5084960 0.2336940 -0.0620100 -0.1015000 -0.1821660
20.2775000 0.0595890 0.2618590 -0.3143880 0.1499740 -0.0400480 -0.1418450 -0.1293220
10.6314000 0.0166220 0.0497270 0.4448340 -0.2678420 0.0739010 0.2716340 0.2791770
5.4796100 0.0135140 0.0264760 0.7468470 -0.7601190 0.2301930 0.3220610 0.7646760
2.7083200 0.0033440 0.0059780 0.1836460 -0.0926090 0.0170700 0.3821780 0.1366130
1.3188500 -0.0000500 -0.0000730 0.0040760 0.8262530 -0.3280960 -1.7098630 -3.3264750
0.6001000 0.0000260 -0.0000110 0.0030130 0.5128390 -0.3218680 0.5355740 3.5716640
0.1559670 -0.0000120 -0.0000100 -0.0001950 0.0339050 0.2411940 1.8982110 -1.0829530
0.0744570 0.0000070 0.0000050 0.0001740 -0.0105950 0.6189110 -1.0618010 -1.1848310
Rh S
0.0322560 1.0000000
Rh S
3.6466000 1.0000000
Rh S
0.9693000 1.0000000
Rh S
0.0140000 1.0000000
Rh P
1586690.0000000 0.0000160 -0.0000070 0.0000030 -0.0000010 -0.0000010 -0.0000020
267081.0000000 0.0000550 -0.0000240 0.0000090 -0.0000020 -0.0000040 -0.0000070
60148.6000000 0.0002050 -0.0000870 0.0000340 -0.0000090 -0.0000170 -0.0000250
17023.4000000 0.0007190 -0.0003070 0.0001210 -0.0000320 -0.0000580 -0.0000880
5748.1500000 0.0025060 -0.0010740 0.0004220 -0.0001110 -0.0002060 -0.0003100
2219.3800000 0.0084360 -0.0036410 0.0014320 -0.0003750 -0.0006920 -0.0010360
947.0230000 0.0263400 -0.0115130 0.0045390 -0.0011920 -0.0022160 -0.0033490
434.7980000 0.0731120 -0.0327470 0.0129400 -0.0033900 -0.0062500 -0.0093580
210.4080000 0.1687330 -0.0786590 0.0312870 -0.0082320 -0.0153280 -0.0232300
105.6630000 0.2988080 -0.1470790 0.0589230 -0.0154520 -0.0284180 -0.0424770
54.4289000 0.3522800 -0.1789620 0.0722720 -0.0191290 -0.0360050 -0.0555120
28.5070000 0.2139170 -0.0282530 0.0031760 -0.0003080 0.0007390 0.0040330
15.0732000 0.0456750 0.2951900 -0.1513070 0.0406730 0.0737870 0.1140780
7.9939600 -0.0055150 0.5009450 -0.2918580 0.0815780 0.1567930 0.2471390
4.2223900 -0.0051750 0.2883620 -0.1385420 0.0348050 0.0600870 0.1068440
2.2020000 -0.0007540 0.0422210 0.3418460 -0.1120900 -0.2175560 -0.5122660
1.0946600 0.0000190 -0.0001020 0.5397560 -0.2104010 -0.4730350 -0.8892670
0.5241370 0.0000800 -0.0021210 0.2966600 -0.0819680 0.1035350 1.4465490
0.2041700 -0.0000010 -0.0000250 0.0408550 0.3056700 0.7017780 0.2479960
0.0842270 0.0000030 -0.0000780 -0.0027560 0.5729850 0.3464260 -0.9632110
Rh P
0.0337970 1.0000000
Rh P
3.8728000 1.0000000
Rh P
1.0751000 1.0000000
Rh P
0.0136000 1.0000000
Rh D
2792.9700000 0.0001480 -0.0000440 0.0000450 -0.0000660
802.4110000 0.0012730 -0.0003830 0.0003860 -0.0005640
296.3820000 0.0077100 -0.0023210 0.0023570 -0.0034690
127.7060000 0.0316940 -0.0096160 0.0097350 -0.0142960
60.1914000 0.0960960 -0.0294330 0.0300490 -0.0446570
29.8287000 0.2138980 -0.0662430 0.0675750 -0.1006180
15.1894000 0.3292350 -0.0985040 0.0991900 -0.1407410
7.8338600 0.3391930 -0.0913240 0.0820690 -0.0900030
4.0347000 0.1871580 0.0328620 -0.0522600 0.1367850
2.0068000 0.0403970 0.2523970 -0.3346050 0.6761930
0.9589780 0.0022420 0.3790570 -0.3769710 -0.0619930
0.4378690 0.0005540 0.3402040 0.1428500 -0.9061800
0.1884020 0.0000850 0.1979080 0.5594820 0.1541380
Rh D
0.0739060 1.0000000
Rh D
2.3801000 1.0000000
Rh D
1.1832000 1.0000000
Rh D
0.0290000 1.0000000
Rh F
2.7443000 1.0000000
Rh F
1.2406000 1.0000000
Rh F
0.5080000 1.0000000
Rh F
0.2080000 1.0000000
Rh G
2.5565000 1.0000000
Rh G
1.1557000 1.0000000
Rh G
0.5224000 1.0000000
end
basis "Pd_aug-cc-pwCVTZ-DK" SPHERICAL
Pd S
231969000.0000000 0.0000380 -0.0000310 0.0000070 -0.0000030 0.0000010 0.0000010 0.0000020
35874000.0000000 0.0001010 -0.0000840 0.0000190 -0.0000080 0.0000020 0.0000040 0.0000060
7478510.0000000 0.0002770 -0.0002290 0.0000510 -0.0000210 0.0000050 0.0000110 0.0000160
1959210.0000000 0.0006270 -0.0005200 0.0001150 -0.0000470 0.0000120 0.0000240 0.0000350
609102.0000000 0.0013270 -0.0011030 0.0002450 -0.0001000 0.0000250 0.0000510 0.0000750
214666.0000000 0.0026660 -0.0022200 0.0004940 -0.0002010 0.0000510 0.0001030 0.0001510
82772.4000000 0.0052950 -0.0044240 0.0009900 -0.0004030 0.0001020 0.0002090 0.0003030
34005.0000000 0.0105500 -0.0088620 0.0019940 -0.0008110 0.0002060 0.0004110 0.0006090
14607.5000000 0.0213990 -0.0181430 0.0041330 -0.0016800 0.0004260 0.0008800 0.0012660
6480.7700000 0.0438700 -0.0377710 0.0087440 -0.0035550 0.0009030 0.0017780 0.0026640
2948.3800000 0.0881890 -0.0782330 0.0187720 -0.0076130 0.0019330 0.0040400 0.0057520
1370.9700000 0.1612280 -0.1515500 0.0385280 -0.0156200 0.0039720 0.0076940 0.0117020
651.1640000 0.2336970 -0.2484170 0.0709410 -0.0286400 0.0072770 0.0156030 0.0217740
316.1400000 0.2112000 -0.2821950 0.0945880 -0.0383650 0.0097830 0.0176250 0.0286790
157.0170000 0.0981310 -0.1138920 0.0379940 -0.0154230 0.0039080 0.0133050 0.0126960
79.7486000 0.1177200 0.2668050 -0.2101840 0.0890860 -0.0228670 -0.0591740 -0.0711980
41.3024000 0.1899080 0.4972710 -0.5097240 0.2364510 -0.0615870 -0.0994380 -0.1893120
21.6692000 0.0967030 0.2581180 -0.3292160 0.1594410 -0.0417860 -0.1403710 -0.1263150
11.3839000 0.0244730 0.0500270 0.4337730 -0.2656280 0.0719530 0.2582880 0.2556980
5.8823900 0.0181770 0.0264220 0.7551420 -0.7776520 0.2314620 0.3199000 0.8089060
2.9146900 0.0045120 0.0060790 0.1893900 -0.0921080 0.0153060 0.3668280 0.1081360
1.4182000 -0.0000340 -0.0000090 0.0046220 0.8341870 -0.3249280 -1.6365500 -3.2497450
0.6431560 0.0000380 0.0000170 0.0031330 0.5096530 -0.3116880 0.5083560 3.3999180
0.1621260 -0.0000120 -0.0000070 -0.0001840 0.0323300 0.2542590 1.7709410 -0.8439920
0.0757470 0.0000080 0.0000040 0.0001700 -0.0101750 0.6130390 -0.8830610 -1.3578290
Pd S
0.0328330 1.0000000
Pd S
3.9787000 1.0000000
Pd S
1.0676000 1.0000000
Pd S
0.0142000 1.0000000
Pd P
1789180.0000000 0.0000160 -0.0000070 0.0000030 -0.0000010 -0.0000010 -0.0000020
299329.0000000 0.0000550 -0.0000240 0.0000090 -0.0000020 -0.0000050 -0.0000070
66902.0000000 0.0002010 -0.0000870 0.0000340 -0.0000080 -0.0000170 -0.0000250
18783.6000000 0.0007020 -0.0003030 0.0001200 -0.0000290 -0.0000610 -0.0000880
6293.7500000 0.0024310 -0.0010540 0.0004190 -0.0001010 -0.0002120 -0.0003100
2413.2000000 0.0081640 -0.0035630 0.0014180 -0.0003430 -0.0007110 -0.0010370
1023.6400000 0.0255500 -0.0112890 0.0045040 -0.0010910 -0.0022860 -0.0033390
467.7130000 0.0713070 -0.0322750 0.0129120 -0.0031190 -0.0064660 -0.0094370
225.4890000 0.1658860 -0.0781140 0.0314570 -0.0076350 -0.0160240 -0.0234360
112.9220000 0.2965360 -0.1474240 0.0598250 -0.0144670 -0.0298970 -0.0436950
58.0528000 0.3536860 -0.1817680 0.0743730 -0.0181630 -0.0386350 -0.0570030
30.3656000 0.2181360 -0.0333360 0.0052590 -0.0007540 0.0001520 0.0013980
16.0450000 0.0479290 0.2940170 -0.1540920 0.0381890 0.0777120 0.1211760
8.5088900 -0.0047840 0.5046260 -0.3005170 0.0778260 0.1689660 0.2485120
4.4978300 -0.0047910 0.2878520 -0.1366150 0.0306690 0.0607940 0.1276570
2.3502500 -0.0006970 0.0416890 0.3543360 -0.1073350 -0.2409540 -0.5961590
1.1661100 0.0000100 0.0001300 0.5418340 -0.1913910 -0.5057780 -0.8149230
0.5548970 0.0000700 -0.0019180 0.2883550 -0.0731510 0.1936520 1.5239800
0.2085100 -0.0000020 0.0000030 0.0365610 0.2904240 0.7150110 0.0450920
0.0843150 0.0000030 -0.0000710 -0.0031140 0.5689310 0.2874470 -0.8914620
Pd P
0.0331870 1.0000000
Pd P
4.2754000 1.0000000
Pd P
1.1644000 1.0000000
Pd P
0.0131000 1.0000000
Pd D
2997.7400000 0.0001490 -0.0000460 0.0000480 -0.0000680
844.3660000 0.0013050 -0.0004060 0.0004230 -0.0005980
311.0270000 0.0078450 -0.0024450 0.0025630 -0.0036080
134.3580000 0.0320110 -0.0100510 0.0105060 -0.0149140
63.4728000 0.0970150 -0.0307790 0.0324630 -0.0461640
31.4809000 0.2161310 -0.0692950 0.0730710 -0.1056720
16.0390000 0.3321270 -0.1029380 0.1066220 -0.1426130
8.2870200 0.3383070 -0.0931070 0.0845210 -0.0885790
4.2820600 0.1815710 0.0412880 -0.0679160 0.1635420
2.1441800 0.0380030 0.2637390 -0.3669810 0.6958060
1.0309300 0.0022880 0.3806010 -0.3563970 -0.1681640
0.4734790 0.0005860 0.3321510 0.1955400 -0.8831910
0.2050020 0.0001450 0.1880590 0.5516610 0.2342950
Pd D
0.0809930 1.0000000
Pd D
2.6155000 1.0000000
Pd D
1.3080000 1.0000000
Pd D
0.0320000 1.0000000
Pd F
3.0198000 1.0000000
Pd F
1.3920000 1.0000000
Pd F
0.5809000 1.0000000
Pd F
0.2424000 1.0000000
Pd G
2.8084000 1.0000000
Pd G
1.3187000 1.0000000
Pd G
0.6192000 1.0000000
end
|