/usr/share/nwchem/libraries/cc-pvdz-pp 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 | # cc-pVDZ-PP EMSL Basis Set Exchange Library 3/15/13 10:19 AM
# Elements References
# -------- ----------
# Ga-As,In-Sb, Tl-Bi : K.A. Peterson, J. Chem. Phys. 119, 11099 (2003).
# Se-Kr, Te-Xe, Po-Rn : K.A. Peterson, D. Figgen, E. Goll, H. Stoll, and
# M. Dolg, J. Chem. Phys. 119, 11113 (2003).
# Cu, Zn, Pd, Ag, Au, Hg: K.A. Peterson and C. Puzzarini, Theor. Chem. Acc., 114, 283 (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).
# I: K. A. Peterson, B. C. Shepler, D. Figgen, H. Stoll, On the spectroscopic and thermochemical properties of ClO, BrO, IO, and their anions, Journal of Physical Chemistry A 110, 13877 (2006).
# Hf Ta W Re Os Ir Pt: D. Figgen, K.A. Peterson, M. Dolg, and H. Stoll, Energy-consistent pseudopotentials and correlation consistent basis sets for the 5d elements Hf-Pt, Journal of Chemical Physics 130, 164108 (2009).
#
basis "Cu_cc-pVDZ-PP" SPHERICAL
Cu S
560.0880000 0.0006370 -0.0001360 -0.0003330
56.6486000 -0.0097350 0.0014010 0.0059300
35.4258000 0.0657930 -0.0131740 -0.0325490
11.0546000 -0.4150350 0.0956950 0.2110710
2.3068200 0.7466110 -0.2118740 -0.7305560
0.9514290 0.4621730 -0.2359440 0.1772420
0.1451840 0.0159830 0.5081150 1.7148730
Cu S
0.0503250 1.0000000
Cu P
70.9739000 0.0036820 -0.0006280 -0.0009100
17.8510000 -0.0821280 0.0165630 0.0299140
4.2467900 0.3753790 -0.0845720 -0.1660940
1.8776000 0.5084090 -0.1412830 -0.2780000
0.7933350 0.2390950 -0.0035710 0.1575840
0.1934760 0.0158500 0.5190050 0.8304880
Cu P
0.0573930 1.0000000
Cu D
60.3804000 0.0175640 -0.0222860
19.1121000 0.0991340 -0.1282740
6.9528800 0.2711710 -0.3627970
2.6099400 0.4061800 -0.3257220
0.9225670 0.3814270 0.3270870
Cu D
0.2836420 1.0000000
Cu F
2.7482000 1.0000000
end
basis "Zn_cc-pVDZ-PP" SPHERICAL
Zn S
629.1260000 0.0005590 -0.0001210 0.0004210
62.9635000 -0.0096800 0.0014890 -0.0051090
39.5791000 0.0623540 -0.0127370 0.0414470
11.9173000 -0.4148790 0.0972460 -0.3416430
2.5082400 0.7544660 -0.2199170 1.4386170
1.0301900 0.4589960 -0.2364740 -0.9824290
0.1540020 0.0116640 0.5812910 -1.1876310
Zn S
0.0527950 1.0000000
Zn P
92.9034000 0.0024880 -0.0004030 -0.0005300
19.7452000 -0.0791360 0.0154470 0.0247430
4.5507300 0.3880590 -0.0843250 -0.1424780
2.0019000 0.5093540 -0.1364890 -0.2340320
0.8438790 0.2245750 0.0008020 0.0921870
0.2033810 0.0126800 0.5157920 0.8377700
Zn P
0.0595720 1.0000000
Zn D
71.2766000 0.0158950 -0.0225160
22.7604000 0.0924540 -0.1333030
8.3236900 0.2594720 -0.3932530
3.1687500 0.4033140 -0.3512140
1.1470300 0.3878340 0.4061710
Zn D
0.3666430 1.0000000
Zn F
3.2168000 1.0000000
end
basis "Ga_cc-pVDZ-PP" SPHERICAL
Ga S
2848.2000000 0.0003620 -0.0000970
420.6640000 0.0021170 -0.0006140
29.8118000 0.1189640 -0.0310690
14.2207000 -0.4617230 0.1267840
2.6764300 0.7515590 -0.2642880
1.1335300 0.4472020 -0.2754710
Ga S
0.2072200 1.0000000
Ga S
0.0732510 1.0000000
Ga P
109.6240000 0.0021010 -0.0002880
21.0855000 -0.0801960 0.0135550
4.9226000 0.3964150 -0.0736290
2.1559100 0.5190760 -0.1208600
0.9019130 0.2075200 -0.0019600
0.2020040 0.0078250 0.4932060
Ga P
0.0574620 1.0000000
Ga D
85.7978000 0.0146680
27.6822000 0.0856210
10.1760000 0.2483360
3.9220800 0.4014140
1.4585800 0.3986040
0.4887600 0.1868980
Ga D
0.1772000 1.0000000
end
basis "Ge_cc-pVDZ-PP" SPHERICAL
Ge S
2611.7400000 0.0006560 -0.0002010
390.0300000 0.0035950 -0.0011760
34.2279000 0.1001260 -0.0291870
15.1072000 -0.4349590 0.1340270
2.9277400 0.7355000 -0.2958060
1.2715900 0.4585920 -0.3087300
Ge S
0.2624970 1.0000000
Ge S
0.0943060 1.0000000
Ge P
108.3790000 0.0026780 -0.0004610
22.6697000 -0.0807630 0.0166580
5.3689700 0.3986760 -0.0917910
2.3602500 0.5230260 -0.1485590
1.0045800 0.1984560 0.0003080
0.2608400 0.0074040 0.5385500
Ge P
0.0792270 1.0000000
Ge D
98.8248000 0.0130960
32.0078000 0.0811490
11.8456000 0.2432460
4.6277200 0.4014740
1.7584400 0.4024370
0.6091920 0.1785400
Ge D
0.2425000 1.0000000
end
basis "As_cc-pVDZ-PP" SPHERICAL
As S
2542.8100000 0.0011370 -0.0003900
381.1690000 0.0060550 -0.0021900
40.2342000 0.0841250 -0.0268530
16.1217000 -0.4052850 0.1368780
3.2018900 0.7129260 -0.3204570
1.4209600 0.4733760 -0.3373910
As S
0.3214430 1.0000000
As S
0.1167350 1.0000000
As P
99.5349000 0.0038570 -0.0007720
24.1195000 -0.0851010 0.0199410
5.8419600 0.4047620 -0.1072100
2.5601000 0.5314780 -0.1722590
1.0930800 0.1840120 0.0087610
0.3184240 0.0057640 0.5697440
As P
0.1009720 1.0000000
As D
113.5090000 0.0119800
36.8872000 0.0795440
13.6893000 0.2367550
5.3896400 0.4015340
2.0804600 0.4066860
0.7375680 0.1731620
As D
0.3078000 1.0000000
end
basis "Se_cc-pVDZ-PP" SPHERICAL
Se S
2609.7204000 0.0018290 -0.0006940
391.5228000 0.0097060 -0.0038660
48.2893000 0.0716060 -0.0248390
16.8019000 -0.3839800 0.1402070
3.5149000 0.6919260 -0.3422800
1.5894000 0.4918930 -0.3645980
Se S
0.3830000 1.0000000
Se S
0.1399000 1.0000000
Se P
100.0192000 0.0047610 -0.0010580
25.8909000 -0.0848990 0.0217090
6.2093000 0.4286550 -0.1262430
2.6613000 0.5430600 -0.1935450
1.0929000 0.1492830 0.0473730
0.3597000 0.0010710 0.5918060
Se P
0.1137000 1.0000000
Se D
128.5080000 0.0110110
41.5212000 0.0778560
15.5182000 0.2328190
6.1608200 0.4017880
2.4113400 0.4089460
0.8719360 0.1680930
Se D
0.3656000 1.0000000
end
basis "Br_cc-pVDZ-PP" SPHERICAL
Br S
2808.6000000 0.0016060 -0.0006350
421.1800000 0.0083930 -0.0034920
50.3457000 0.0695780 -0.0251950
17.9133000 -0.3899080 0.1501130
3.8053100 0.6944970 -0.3662260
1.7496800 0.4913540 -0.3834220
Br S
0.4485550 1.0000000
Br S
0.1644980 1.0000000
Br P
105.7520000 0.0053410 -0.0013080
27.6368000 -0.0830840 0.0229210
6.5965600 0.4477660 -0.1450290
2.7852200 0.5506170 -0.2090370
1.0781200 0.1235000 0.0937300
0.3935370 -0.0037710 0.6050210
Br P
0.1274690 1.0000000
Br D
143.8650000 0.0102370
46.1163000 0.0760830
17.3694000 0.2298070
6.9510700 0.4033470
2.7560700 0.4097280
1.0117800 0.1627900
Br D
0.4291000 1.0000000
end
basis "Kr_cc-pVDZ-PP" SPHERICAL
Kr S
2953.7500000 0.0024390 -0.0010480
443.1400000 0.0128680 -0.0058030
60.2268000 0.0634630 -0.0245890
18.2113000 -0.3849140 0.1562020
4.2286600 0.6677030 -0.3742040
1.9670300 0.5244550 -0.4126360
Kr S
0.5141110 1.0000000
Kr S
0.1898500 1.0000000
Kr P
111.0130000 0.0060670 -0.0016020
29.1923000 -0.0832390 0.0243160
7.0812000 0.4575930 -0.1594620
2.9808900 0.5551010 -0.2199440
1.1049100 0.1106640 0.1369710
0.4287160 -0.0078940 0.6096080
Kr P
0.1428910 1.0000000
Kr D
159.6040000 0.0096730
50.7517000 0.0749540
19.2789000 0.2275310
7.7583600 0.4035260
3.1064900 0.4110820
1.1555800 0.1588670
Kr D
0.5000000 1.0000000
end
basis "Y_cc-pVDZ-PP" SPHERICAL
Y S
29.2935000 0.0066660 -0.0013580 0.0112420
16.6827000 -0.0497340 0.0123920 -0.0574010
10.4235000 0.1315590 -0.0375720 0.1106480
3.0952600 -0.5243820 0.1741090 -0.3769430
0.7079710 0.7863790 -0.3385090 1.2026360
0.3225670 0.4639580 -0.3354170 -0.4875820
0.0690850 0.0204860 0.6581470 -1.8636390
Y S
0.0274150 1.0000000
Y P
9.0271500 0.0203960 -0.0056190 0.0111310
4.0242700 -0.1536620 0.0465110 -0.0963010
0.9906740 0.4320820 -0.1495270 0.2986850
0.4727970 0.4983480 -0.2243370 0.8892190
0.2197340 0.1957420 -0.0114700 -1.4854780
0.0800880 0.0140830 0.6364970 -0.1131120
Y P
0.0306400 1.0000000
Y D
4.3045000 -0.0043910 0.0044330
1.3201900 0.1196820 -0.1499100
0.5614050 0.2962740 -0.3732930
0.2267020 0.3908730 -0.3129870
0.0879490 0.3539610 0.4218970
Y D
0.0323050 1.0000000
Y F
0.2028000 1.0000000
end
basis "Zr_cc-pVDZ-PP" SPHERICAL
Zr S
53.4460000 0.0014860 -0.0003080 0.0028110
17.0981000 -0.0365920 0.0096310 -0.0412920
10.6875000 0.1321550 -0.0390430 0.1148910
3.3913400 -0.5464540 0.1847170 -0.4348090
0.7884750 0.8022910 -0.3584690 1.4174320
0.3599820 0.4583040 -0.3208280 -0.7286190
0.0777920 0.0203880 0.6560480 -1.6769590
Zr S
0.0302340 1.0000000
Zr P
9.9011600 0.0214360 -0.0058310 -0.0078290
4.4181900 -0.1604130 0.0481520 0.0660080
1.0931000 0.4543260 -0.1600800 -0.2113740
0.5187860 0.4991190 -0.2201350 -0.3575490
0.2363630 0.1777830 0.0355150 0.1703870
0.0847070 0.0104040 0.6181780 0.8518400
Zr P
0.0311380 1.0000000
Zr D
4.3948700 -0.0082920 0.0084760
1.5708900 0.1278490 -0.1579890
0.6923540 0.3219090 -0.3979000
0.2904140 0.3998190 -0.2555990
0.1158780 0.3194760 0.4914180
Zr D
0.0429250 1.0000000
Zr F
0.3272000 1.0000000
end
basis "Nb_cc-pVDZ-PP" SPHERICAL
Nb S
80.8096000 0.0008890 -0.0002000 0.0015640
17.9220000 -0.0347930 0.0093020 -0.0382840
11.2050000 0.1389100 -0.0414910 0.1209450
3.6990100 -0.5655680 0.1923710 -0.4647790
0.8712090 0.8147210 -0.3713520 1.5031600
0.3974440 0.4547970 -0.3068350 -0.8262330
0.0854690 0.0200510 0.6546160 -1.5845850
Nb S
0.0326640 1.0000000
Nb P
10.6457000 0.0234360 -0.0064960 -0.0091300
4.8235100 -0.1683110 0.0513810 0.0732300
1.2030900 0.4693810 -0.1706080 -0.2370360
0.5695080 0.4980520 -0.2198720 -0.3685640
0.2569700 0.1675400 0.0561670 0.2364390
0.0929460 0.0087660 0.6165950 0.8267330
Nb P
0.0338800 1.0000000
Nb D
4.5456300 -0.0104650 0.0105280
1.8272300 0.1305530 -0.1615000
0.8257640 0.3347580 -0.4113720
0.3551560 0.4020270 -0.2117820
0.1447240 0.3008350 0.4861590
Nb D
0.0543230 1.0000000
Nb F
0.4690000 1.0000000
end
basis "Mo_cc-pVDZ-PP" SPHERICAL
Mo S
106.9780000 0.0007350 -0.0001760 0.0011660
18.8824000 -0.0350900 0.0093320 -0.0376070
11.8077000 0.1473480 -0.0438110 0.1259800
4.0211800 -0.5833630 0.1972320 -0.4752370
0.9568160 0.8256350 -0.3773110 1.4989830
0.4356920 0.4523110 -0.2939670 -0.8223450
0.0925180 0.0190550 0.6498330 -1.5606240
Mo S
0.0348540 1.0000000
Mo P
11.4118000 0.0253450 -0.0070220 -0.0104200
5.2453500 -0.1752130 0.0533390 0.0798670
1.3188400 0.4812720 -0.1756430 -0.2629000
0.6229830 0.4972610 -0.2162130 -0.3651840
0.2791080 0.1595550 0.0679580 0.2866730
0.1005260 0.0075430 0.6128160 0.8002580
Mo P
0.0362770 1.0000000
Mo D
5.2576100 -0.0147610 0.0154390
2.1046200 0.1319820 -0.1606210
0.9582010 0.3470860 -0.4232290
0.4140470 0.4054710 -0.1923390
0.1684500 0.2880580 0.5314590
Mo D
0.0623420 1.0000000
Mo F
0.6007000 1.0000000
end
basis "Tc_cc-pVDZ-PP" SPHERICAL
Tc S
132.6560000 0.0006860 -0.0001680 0.0009800
19.8986000 -0.0360010 0.0093110 -0.0378410
12.4450000 0.1564650 -0.0455350 0.1317670
4.3605000 -0.5995730 0.1986020 -0.4834180
1.0443600 0.8357100 -0.3749740 1.4848540
0.4741590 0.4490550 -0.2817600 -0.8047310
0.0987360 0.0183780 0.6329980 -1.5511910
Tc S
0.0367360 1.0000000
Tc P
12.1789000 0.0273140 -0.0074300 -0.0116300
5.6848400 -0.1814030 0.0541370 0.0854050
1.4398300 0.4908910 -0.1762270 -0.2844050
0.6789090 0.4965410 -0.2096540 -0.3578760
0.3025150 0.1532990 0.0734980 0.3260330
0.1073070 0.0067000 0.6070490 0.7801240
Tc P
0.0381770 1.0000000
Tc D
5.7601300 -0.0164110 0.0169910
2.3642400 0.1344070 -0.1548960
1.0887100 0.3547260 -0.4281920
0.4740600 0.4044790 -0.1789920
0.1936070 0.2788770 0.5346560
Tc D
0.0714600 1.0000000
Tc F
0.7228000 1.0000000
end
basis "Ru_cc-pVDZ-PP" SPHERICAL
Ru S
159.3720000 0.0006730 -0.0001690 0.0008950
20.9016000 -0.0371610 0.0093920 -0.0396350
13.0741000 0.1665170 -0.0477130 0.1442430
4.7147400 -0.6159540 0.2011130 -0.5192870
1.1361200 0.8428300 -0.3734210 1.5854040
0.5154640 0.4477630 -0.2738590 -0.9082030
0.1067670 0.0184450 0.6093840 -1.4720020
Ru S
0.0392180 1.0000000
Ru P
12.8738000 0.0299680 -0.0078010 -0.0135020
6.1475000 -0.1879300 0.0536560 0.0937330
1.5652400 0.4999900 -0.1719400 -0.3159100
0.7361940 0.4957320 -0.1991700 -0.3618000
0.3263170 0.1475150 0.0744110 0.4008770
0.1124070 0.0060880 0.5971370 0.7537660
Ru P
0.0391720 1.0000000
Ru D
6.2126500 -0.0245970 0.0261160
2.7853900 0.1273340 -0.1459400
1.2685100 0.3570810 -0.4425210
0.5517900 0.4082070 -0.1690200
0.2247310 0.2812400 0.5052370
Ru D
0.0824110 1.0000000
Ru F
0.8500000 1.0000000
end
basis "Rh_cc-pVDZ-PP" SPHERICAL
Rh S
184.6660000 0.0006920 -0.0001780 0.0008370
21.9974000 -0.0383930 0.0094560 -0.0402860
13.7616000 0.1760190 -0.0494720 0.1506490
5.0872000 -0.6299250 0.2018670 -0.5268510
1.2294000 0.8495440 -0.3698090 1.5723820
0.5568140 0.4457290 -0.2653310 -0.8876430
0.1140670 0.0182040 0.5891540 -1.4709450
Rh S
0.0414150 1.0000000
Rh P
13.6985000 0.0318210 -0.0085830 -0.0151640
6.6247600 -0.1930280 0.0568110 0.1011250
1.6961300 0.5062420 -0.1801720 -0.3456410
0.7973510 0.4949020 -0.2034110 -0.3454850
0.3520340 0.1440300 0.0848180 0.4221020
0.1233420 0.0056080 0.6010570 0.7304790
Rh P
0.0431300 1.0000000
Rh D
18.7370000 0.0064810 -0.0075900
11.7046000 -0.0139420 0.0162940
2.2555800 0.2506820 -0.3347730
0.9494110 0.4511110 -0.4463960
0.3661640 0.3839990 0.3299670
Rh D
0.1239770 1.0000000
Rh F
0.9936000 1.0000000
end
basis "Pd_cc-pVDZ-PP" SPHERICAL
Pd S
208.1230000 0.0007270 -0.0001890 0.0008000
22.8525000 -0.0409280 0.0098180 -0.0417810
14.2986000 0.1922850 -0.0528760 0.1593620
5.4880100 -0.6501040 0.2035110 -0.5231230
1.3253200 0.8565530 -0.3639350 1.4917730
0.5989570 0.4438760 -0.2582190 -0.7916960
0.1209830 0.0178500 0.5704320 -1.5172540
Pd S
0.0434590 1.0000000
Pd P
14.0509000 0.0379970 -0.0093130 -0.0186030
7.1390600 -0.2040770 0.0546710 0.1098650
1.8300700 0.5137680 -0.1661610 -0.3664000
0.8583350 0.4942400 -0.1858420 -0.3473160
0.3772750 0.1402910 0.0731610 0.4820340
0.1256960 0.0051570 0.5861720 0.7096400
Pd P
0.0426590 1.0000000
Pd D
19.2539000 0.0066240 -0.0078390
10.5848000 -0.0184110 0.0218380
2.4561900 0.2633960 -0.3691550
1.0352900 0.4524480 -0.4309590
0.4020080 0.3758330 0.3749650
Pd D
0.1370570 1.0000000
Pd F
1.1484000 1.0000000
end
basis "Ag_cc-pVDZ-PP" SPHERICAL
Ag S
180.0750000 0.0008490 -0.0002030 -0.0008620
21.8987000 -0.0654500 0.0157230 0.0525460
13.8670000 0.2977650 -0.0792290 -0.2081000
6.1426300 -0.7531210 0.2226340 0.5249720
1.4381400 0.8811750 -0.3491960 -1.2701730
0.6483820 0.4351760 -0.2559780 0.5393730
0.1288820 0.0147380 0.5486660 1.6533910
Ag S
0.0457380 1.0000000
Ag P
11.8751000 0.1162480 -0.0282840 -0.0528570
8.0024500 -0.3072860 0.0783470 0.1470390
2.0176600 0.5157360 -0.1567410 -0.3129730
0.9542300 0.5031040 -0.1886250 -0.3708280
0.4231180 0.1420950 0.0635650 0.4236290
0.1358850 0.0051530 0.5817780 0.7536550
Ag P
0.0454010 1.0000000
Ag D
26.4320000 0.0034790 -0.0047330
11.0345000 -0.0138480 0.0190700
2.7378700 0.2545990 -0.4332980
1.1957500 0.4498490 -0.4445680
0.4820420 0.3757380 0.4914420
Ag D
0.1729080 1.0000000
Ag F
1.3299000 1.0000000
end
basis "Cd_cc-pVDZ-PP" SPHERICAL
Cd S
223.8530000 0.0008710 -0.0002290 0.0010770
23.0948000 -0.0643070 0.0155940 -0.0716490
14.6522000 0.3013160 -0.0810470 0.2889750
6.5704440 -0.7605240 0.2272510 -0.7315460
1.5378300 0.8940710 -0.3625630 1.9768990
0.6909840 0.4278790 -0.2507830 -1.3519510
0.1349130 0.0101880 0.6135330 -1.1186740
Cd S
0.0474420 1.0000000
Cd P
13.7175000 0.0776160 -0.0180110 -0.0307300
8.4632200 -0.2579430 0.0637170 0.1087440
2.1182000 0.5352740 -0.1587410 -0.2782310
0.9892620 0.4963620 -0.1762800 -0.3293900
0.4317810 0.1231090 0.0710060 0.3546300
0.1391600 0.0032100 0.5775860 0.7814580
Cd P
0.0461490 1.0000000
Cd D
31.6697000 0.0031630 -0.0048710
12.2214000 -0.0117910 0.0185820
3.1219900 0.2411940 -0.4766730
1.3894100 0.4489980 -0.4576040
0.5732030 0.3802110 0.5714620
Cd D
0.2117080 1.0000000
Cd F
1.5393000 1.0000000
end
basis "In_cc-pVDZ-PP" SPHERICAL
In S
265.1310000 0.0007700 -0.0002300
25.5694000 -0.0527910 0.0140880
16.0041000 0.2593430 -0.0786150
6.8188500 -0.7392890 0.2528640
1.6667600 0.8857730 -0.4155450
0.7692320 0.4425920 -0.2966470
In S
0.1704150 1.0000000
In S
0.0622300 1.0000000
In P
14.4691000 0.0901770 -0.0190230
9.2808300 -0.2676420 0.0591570
2.0820100 0.6644830 -0.1807490
0.8443140 0.4616900 -0.1145820
0.1869000 0.0270590 0.4407390
In P
0.0547770 1.0000000
In D
30.7879000 0.0057660
19.2555000 -0.0107080
3.1966200 0.2938600
1.3321000 0.5108690
0.5046190 0.3415190
In D
0.1498000 1.0000000
end
basis "Sn_cc-pVDZ-PP" SPHERICAL
Sn S
380.3660000 0.0011650 -0.0004420
28.5822000 -0.0260060 0.0057020
17.8892000 0.1660430 -0.0528940
6.9286200 -0.6589140 0.2520870
1.7839100 0.8693360 -0.4703430
0.8431380 0.4521320 -0.3161440
Sn S
0.2052280 1.0000000
Sn S
0.0766360 1.0000000
Sn P
18.5489000 0.0370210 -0.0090520
9.5669600 -0.1938660 0.0517620
2.2186100 0.6575940 -0.2217430
0.9214590 0.4555060 -0.1242790
0.2178580 0.0272160 0.5218530
Sn P
0.0693200 1.0000000
Sn D
38.5626000 0.0042610
21.7613000 -0.0068970
3.6611100 0.2762770
1.5583300 0.5143230
0.6095230 0.3445590
Sn D
0.1897000 1.0000000
end
basis "Sb_cc-pVDZ-PP" SPHERICAL
Sb S
371.5840000 0.0015910 0.0006540
26.5392000 -0.0416840 -0.0109620
16.6213000 0.2733430 0.0938330
7.7355100 -0.7676850 -0.3040090
1.8923400 0.8994960 0.5084090
0.9104310 0.4313870 0.3392390
Sb S
0.2442310 1.0000000
Sb S
0.0923970 1.0000000
Sb P
16.0509000 0.0921570 -0.0253130
10.2621000 -0.2755590 0.0797960
2.4283200 0.6586400 -0.2420940
1.0336000 0.4668920 -0.1486050
0.2594400 0.0285110 0.5489440
Sb P
0.0861080 1.0000000
Sb D
45.4785000 0.0032590
18.5114000 -0.0054970
3.9160000 0.2799530
1.7148200 0.5127510
0.6973190 0.3328720
Sb D
0.2304000 1.0000000
end
basis "Te_cc-pVDZ-PP" SPHERICAL
Te S
2111.1900000 0.0006120 0.0002510
311.6910000 0.0032070 0.0014570
13.8226000 0.4055120 0.1637020
8.7174800 -0.9325880 -0.3984550
1.9830300 0.9196570 0.5780740
0.9703770 0.4046710 0.3271240
Te S
0.2797650 1.0000000
Te S
0.1067760 1.0000000
Te P
17.0629000 0.0893400 -0.0268610
10.8306000 -0.2711680 0.0863040
2.5938000 0.6620230 -0.2735020
1.1267600 0.4607440 -0.1513900
0.3001760 0.0288090 0.5839760
Te P
0.0975510 1.0000000
Te D
50.9106000 0.0033540
18.4647000 -0.0036420
4.2761700 0.2780800
1.8977000 0.5163480
0.7864800 0.3265710
Te D
0.2638000 1.0000000
end
basis "I_cc-pVDZ-PP" SPHERICAL
I S
2.449790E+03 4.190000E-04 1.750000E-04
3.598080E+02 2.240000E-03 1.057000E-03
1.440580E+01 3.972230E-01 1.690000E-01
9.076320E+00 -9.322490E-01 -4.217930E-01
2.088100E+00 9.371380E-01 6.388640E-01
1.034980E+00 3.920860E-01 3.201150E-01
I S
3.162840E-01 1.0000000
I S
1.217190E-01 1.0000000
I P
1.953010E+01 5.893400E-02 -1.883600E-02
1.108820E+01 -2.309300E-01 8.000600E-02
2.715630E+00 6.648010E-01 -3.066520E-01
1.204300E+00 4.506730E-01 -1.475940E-01
3.399450E-01 2.898000E-02 6.075060E-01
I P
1.108810E-01 1.0000000
I D
4.547650E+01 4.266000E-03
1.319280E+01 -1.362500E-02
4.227410E+00 3.097560E-01
1.942800E+00 5.097720E-01
8.397710E-01 2.974610E-01
I D
3.000000E-01 1.0000000
end
basis "Xe_cc-pVDZ-PP" SPHERICAL
Xe S
2058.3200000 0.0009380 -0.0004380
307.4270000 0.0044200 -0.0022770
15.7815000 0.3543950 -0.1557960
9.5447000 -0.8885140 0.4175780
2.2296900 0.9496240 -0.6793250
1.1120000 0.3810660 -0.3183090
Xe S
0.3554300 1.0000000
Xe S
0.1377260 1.0000000
Xe P
20.1725000 0.0687400 -0.0229670
11.8122000 -0.2446140 0.0881150
2.9346000 0.6676480 -0.3233110
1.3189000 0.4501800 -0.1542280
0.3858160 0.0286890 0.6228820
Xe P
0.1269610 1.0000000
Xe D
52.6666000 0.0048070
14.3464000 -0.0045170
4.8159700 0.3015100
2.2149600 0.5120370
0.9611280 0.2990900
Xe D
0.3412000 1.0000000
end
basis "Hf_cc-pVDZ-PP" SPHERICAL
Hf S
29.2650000 0.0294330 -0.0090770 0.0309420
18.3491000 -0.1987340 0.0611920 -0.1631770
11.5257000 0.4359330 -0.1354740 0.3100050
4.3859900 -0.7730970 0.2530470 -0.5289420
0.8910800 0.8677580 -0.3699320 1.2562440
0.4057400 0.4202920 -0.3314430 -0.4970260
0.0950670 0.0131930 0.6577990 -1.8102840
Hf S
0.0358680 1.0000000
Hf P
7.1199600 0.1786130 -0.0485910 -0.0658780
4.6018200 -0.5085500 0.1398590 0.1871460
2.9004600 0.1812060 -0.0462230 -0.0488380
0.9377910 0.6364370 -0.2282940 -0.3615180
0.3915000 0.4348840 -0.1575630 -0.1743340
0.1071520 0.0442170 0.5288190 0.9190410
Hf P
0.0367710 1.0000000
Hf D
7.4982700 0.0144910 -0.0165460
4.6961800 -0.0529680 0.0618730
1.0636000 0.2380440 -0.3167410
0.4188210 0.4352750 -0.5274120
0.1545660 0.4244200 0.3428660
Hf D
0.0526440 1.0000000
Hf F
0.2700000 1.0000000
end
basis "Ta_cc-pVDZ-PP" SPHERICAL
Ta S
29.8670000 0.0287250 -0.0091320 0.0324720
18.7203000 -0.1985810 0.0630170 -0.1723550
11.7533000 0.4482880 -0.1437480 0.3341840
4.5708900 -0.7983960 0.2705360 -0.5725580
0.9478400 0.8861040 -0.4015970 1.3652610
0.4340380 0.4136940 -0.3195670 -0.6032250
0.1050310 0.0121460 0.6651050 -1.7315730
Ta S
0.0389480 1.0000000
Ta P
7.3652400 0.1796820 -0.0508780 -0.0697670
4.7544000 -0.5211000 0.1495500 0.2016550
2.9959500 0.1911040 -0.0507540 -0.0482900
0.9941230 0.6464550 -0.2483790 -0.4247200
0.4196000 0.4240400 -0.1478010 -0.1275720
0.1182390 0.0425600 0.5415390 0.9415430
Ta P
0.0401010 1.0000000
Ta D
7.5616000 0.0178690 -0.0205840
4.7408700 -0.0661360 0.0780240
1.1697500 0.2554580 -0.3544000
0.4793100 0.4454920 -0.5155940
0.1837040 0.4029670 0.4207610
Ta D
0.0644090 1.0000000
Ta F
0.3735000 1.0000000
end
basis "W_cc-pVDZ-PP" SPHERICAL
W S
31.1844000 0.0268990 -0.0086330 0.0314780
19.5385000 -0.1892380 0.0609770 -0.1676990
12.2602000 0.4339650 -0.1418640 0.3282920
4.7203700 -0.8043720 0.2797320 -0.5865250
1.0095700 0.9015400 -0.4285050 1.4154490
0.4634560 0.4101950 -0.3050150 -0.6488270
0.1137920 0.0110440 0.6713040 -1.6892530
W S
0.0416420 1.0000000
W P
7.7873800 0.1852090 -0.0535080 -0.0749390
5.0493000 -0.5283120 0.1546790 0.2120220
3.1860200 0.1871580 -0.0504270 -0.0424460
1.0593700 0.6560130 -0.2604500 -0.4793750
0.4491060 0.4179250 -0.1384050 -0.0766750
0.1276250 0.0409650 0.5459010 0.9477960
W P
0.0427440 1.0000000
W D
8.3098300 0.0219490 -0.0263810
5.2246300 -0.0773760 0.0952520
1.2952900 0.2632410 -0.3960520
0.5397610 0.4595460 -0.5079960
0.2089270 0.3922120 0.5236000
W D
0.0731130 1.0000000
W F
0.4769000 1.0000000
end
basis "Re_cc-pVDZ-PP" SPHERICAL
Re S
33.0133000 0.0221330 -0.0070680 0.0274240
20.6658000 -0.1618310 0.0530520 -0.1468310
12.9498000 0.3812300 -0.1282310 0.2908580
4.7782300 -0.7875220 0.2853960 -0.5801000
1.0858000 0.8980810 -0.4487810 1.4204980
0.5000250 0.4224690 -0.2976680 -0.6321790
0.1210690 0.0172060 0.6634730 -1.6875030
Re S
0.0438810 1.0000000
Re P
8.6759800 0.1394900 -0.0412390 -0.0651350
5.6538200 -0.3569770 0.1083450 0.1725300
1.4063900 0.4818040 -0.1688840 -0.2649320
0.6920560 0.5117960 -0.2386860 -0.4743410
0.3163520 0.1708180 0.0632430 0.3991830
0.1093090 0.0097820 0.6102210 0.8030920
Re P
0.0385810 1.0000000
Re D
8.6719700 0.0171910 -0.0203340
5.4414200 -0.0665390 0.0775390
1.3750800 0.2711570 -0.3686920
0.5838300 0.4487710 -0.4745880
0.2293620 0.3778590 0.4599950
Re D
0.0808850 1.0000000
Re F
0.5533000 1.0000000
end
basis "Os_cc-pVDZ-PP" SPHERICAL
Os S
34.5933000 0.0194050 -0.0059240 0.0286790
21.6442000 -0.1468750 0.0475810 -0.1533520
13.5521000 0.3551890 -0.1198590 0.3066570
4.8950800 -0.7883690 0.2905900 -0.6590400
1.1634600 0.9033000 -0.4633260 1.6880660
0.5380840 0.4302560 -0.2910580 -0.9098660
0.1306730 0.0181640 0.6489970 -1.5178370
Os S
0.0469820 1.0000000
Os P
9.1259400 0.1316100 -0.0379630 -0.0676070
5.8907300 -0.3487910 0.1036120 0.1858450
1.4397800 0.5276330 -0.1857190 -0.3480470
0.6929760 0.5000040 -0.2213770 -0.4511480
0.3084380 0.1387070 0.0960590 0.5586130
0.1086800 0.0055910 0.6029380 0.7068530
Os P
0.0381830 1.0000000
Os D
9.3395000 0.0158420 -0.0209240
5.8557100 -0.0635100 0.0807150
1.4647600 0.2828700 -0.4242800
0.6312200 0.4507810 -0.4620180
0.2506620 0.3664550 0.5555660
Os D
0.0891640 1.0000000
Os F
0.6278000 1.0000000
end
basis "Ir_cc-pVDZ-PP" SPHERICAL
Ir S
36.0577000 0.0172890 -0.0049480 0.0290550
22.5516000 -0.1359910 0.0431240 -0.1546790
14.1116000 0.3386690 -0.1138030 0.3116730
5.0447500 -0.7941690 0.2953180 -0.7039290
1.2441700 0.9080010 -0.4732180 1.8161160
0.5769240 0.4378070 -0.2840000 -1.0291110
0.1394660 0.0187690 0.6351880 -1.4393180
Ir S
0.0497400 1.0000000
Ir P
9.5858000 0.1256510 -0.0379390 -0.0740030
6.1408800 -0.3433060 0.1069870 0.2101790
1.4976000 0.5536780 -0.2083670 -0.4612670
0.7141440 0.4910420 -0.2217720 -0.3768670
0.3120660 0.1228370 0.1266520 0.6521120
0.1151600 0.0033780 0.6103680 0.6073860
Ir P
0.0412770 1.0000000
Ir D
9.9606900 0.0154630 -0.0198010
6.2430300 -0.0631200 0.0777020
1.5631700 0.2923090 -0.4252400
0.6819400 0.4527480 -0.4331870
0.2734460 0.3571590 0.4752470
Ir D
0.0980080 1.0000000
Ir F
0.7127000 1.0000000
end
basis "Pt_cc-pVDZ-PP" SPHERICAL
Pt S
37.3750000 0.0156980 -0.0041400 0.0303040
23.3685000 -0.1285150 0.0396870 -0.1595530
14.6164000 0.3299960 -0.1100630 0.3222870
5.2209620 -0.8039770 0.3003960 -0.7469090
1.3267320 0.9127650 -0.4809750 1.9183060
0.6163210 0.4444260 -0.2769970 -1.1164460
0.1480680 0.0192250 0.6216130 -1.3836520
Pt S
0.0523910 1.0000000
Pt P
9.9926800 0.1240460 -0.0346870 -0.0771530
6.3831700 -0.3446320 0.0999320 0.2234940
1.5696500 0.5711200 -0.2018840 -0.5228040
0.7427790 0.4873560 -0.1984590 -0.3298980
0.3180200 0.1119590 0.1230340 0.7297730
0.1141460 0.0019280 0.5955770 0.5372880
Pt P
0.0398630 1.0000000
Pt D
10.4126000 0.0150800 -0.0198660
6.5226600 -0.0622950 0.0796630
1.6643000 0.3006490 -0.4687940
0.7342080 0.4539610 -0.4051740
0.2974070 0.3490010 0.5192890
Pt D
0.1075990 1.0000000
Pt F
0.8018000 1.0000000
end
basis "Au_cc-pVDZ-PP" SPHERICAL
Au S
38.0008000 0.0200090 -0.0053040 0.0323400
23.9725000 -0.1516790 0.0463180 -0.1717620
15.2182000 0.3639600 -0.1199400 0.3395030
5.5399900 -0.8213260 0.3040620 -0.7461790
1.3855100 0.9366410 -0.4945010 1.9174980
0.6424610 0.4235270 -0.2555160 -1.1299310
0.1564960 0.0162500 0.6091630 -1.3662840
Au S
0.0549100 1.0000000
Au P
10.3092000 0.1282170 -0.0358850 -0.0772420
6.6276500 -0.3537900 0.1028900 0.2226110
1.6744700 0.5662110 -0.2009880 -0.4953530
0.8011160 0.4931710 -0.2010450 -0.3607470
0.3468790 0.1137750 0.1165490 0.7100000
0.1227010 0.0025340 0.5949690 0.5688390
Au P
0.0424280 1.0000000
Au D
11.0027000 0.0164670 -0.0236280
6.8916600 -0.0680130 0.0956720
1.8080800 0.2994920 -0.5412940
0.8210510 0.4543030 -0.3955330
0.3441610 0.3442240 0.6191650
Au D
0.1297430 1.0000000
Au F
0.8919000 1.0000000
end
basis "Hg_cc-pVDZ-PP" SPHERICAL
Hg S
41.4804000 0.0100720 0.0020320 0.0218280
22.5328000 -0.1147810 -0.0323140 -0.1555640
14.0790000 0.3564080 0.1153500 0.3860250
5.7247400 -0.8484430 -0.3177630 -0.8961040
1.4794800 0.9405960 0.5135230 2.3321950
0.6882660 0.4353290 0.2500500 -1.5976600
0.1641810 0.0131780 -0.6488410 -1.0536460
Hg S
0.0572230 1.0000000
Hg P
10.5805000 0.1286920 -0.0344430 0.0714680
6.8053900 -0.3608420 0.1009290 -0.2108590
1.7901600 0.5641170 -0.1924390 0.4452040
0.8622610 0.5002740 -0.1960690 0.3916080
0.3752770 0.1137850 0.1042040 -0.6670830
0.1284210 0.0029390 0.5873870 -0.6195740
Hg P
0.0434470 1.0000000
Hg D
11.5841000 0.0167290 -0.0249840
7.2487900 -0.0695580 0.1041030
1.9366200 0.3034370 -0.6169860
0.8987480 0.4548780 -0.3538260
0.3869310 0.3368080 0.6872800
Hg D
0.1504660 1.0000000
Hg F
0.9974000 1.0000000
end
basis "Tl_cc-pVDZ-PP" SPHERICAL
Tl S
36.1096000 0.0229790 0.0059010
22.5732000 -0.1728970 -0.0544410
14.1144000 0.4807030 0.1709120
6.1597600 -0.9532140 -0.3868060
1.5706900 0.9608670 0.5717530
0.7459610 0.4319720 0.2895580
Tl S
0.1958840 1.0000000
Tl S
0.0710030 1.0000000
Tl P
10.3856000 0.1621170 -0.0391990
7.0093900 -0.4046950 0.1017260
1.7768800 0.6949780 -0.2199420
0.7479420 0.4664960 -0.1194500
0.1768080 0.0280130 0.4597680
Tl P
0.0515320 1.0000000
Tl D
10.9087000 0.0217120
6.8364900 -0.0832690
1.9974900 0.3418070
0.9144720 0.4833160
0.3895180 0.3047550
Tl D
0.1501000 1.0000000
end
basis "Pb_cc-pVDZ-PP" SPHERICAL
Pb S
37.4583000 0.0248240 0.0067850
23.3170000 -0.1810620 -0.0601870
14.5759000 0.5007060 0.1889710
6.4337600 -0.9797370 -0.4248380
1.6671900 0.9666300 0.6220350
0.8077320 0.4364870 0.3160880
Pb S
0.2270840 1.0000000
Pb S
0.0842520 1.0000000
Pb P
10.6186000 0.1701740 -0.0479540
7.1878100 -0.4241790 0.1245560
1.8943900 0.6934430 -0.2597760
0.8167090 0.4737730 -0.1414800
0.2036880 0.0290470 0.5317690
Pb P
0.0649730 1.0000000
Pb D
13.7266000 0.0107870
6.9898300 -0.0666500
2.1735200 0.3342590
1.0281200 0.4826840
0.4558570 0.3004140
Pb D
0.1822000 1.0000000
end
basis "Bi_cc-pVDZ-PP" SPHERICAL
Bi S
211.8210000 0.0010880 0.0004220
21.3262000 -0.1058620 -0.0385370
13.3654000 0.5308080 0.2172380
6.9461000 -1.0502650 -0.4810970
1.7122900 0.9958560 0.7015950
0.8391070 0.3989520 0.2905200
Bi S
0.2553640 1.0000000
Bi S
0.0967000 1.0000000
Bi P
11.0644000 0.1672490 -0.0522010
7.4500000 -0.4252620 0.1390830
2.0106900 0.6925250 -0.2935560
0.8883210 0.4753740 -0.1585740
0.2363690 0.0298590 0.5743620
Bi P
0.0792900 1.0000000
Bi D
16.2461000 0.0078080
6.9836300 -0.0668310
2.3747600 0.3241400
1.1537200 0.4858310
0.5259740 0.3010560
Bi D
0.2151000 1.0000000
end
basis "Po_cc-pVDZ-PP" SPHERICAL
Po S
295.3900000 0.0013830 0.0006830
21.2683000 -0.1050610 -0.0385730
13.3379000 0.5914250 0.2519580
7.3652100 -1.1156970 -0.5330160
1.7892000 1.0191620 0.7669010
0.8849940 0.3798790 0.2818780
Po S
0.2857870 1.0000000
Po S
0.1093240 1.0000000
Po P
11.5069000 0.1663640 -0.0559100
7.7299100 -0.4272350 0.1511230
2.1189400 0.6969640 -0.3261600
0.9553230 0.4713590 -0.1614090
0.2683520 0.0299870 0.6016150
Po P
0.0884940 1.0000000
Po D
18.7130000 0.0066940
7.0570800 -0.0671040
2.5506200 0.3257980
1.2506900 0.4957630
0.5742560 0.2931060
Po D
0.2330000 1.0000000
end
basis "At_cc-pVDZ-PP" SPHERICAL
At S
304.0310000 0.0010310 0.0004960
22.4085000 -0.1018690 -0.0387430
14.0490000 0.5632730 0.2490070
7.5895000 -1.1045120 -0.5516910
1.8949400 1.0263640 0.8155580
0.9523580 0.3833240 0.2868020
At S
0.3170410 1.0000000
At S
0.1224900 1.0000000
At P
12.0093000 0.1631810 -0.0583630
8.0330000 -0.4244130 0.1606310
2.2239300 0.7031340 -0.3589420
1.0213300 0.4641680 -0.1621230
0.3012660 0.0302600 0.6248880
At P
0.0999030 1.0000000
At D
21.3084000 0.0061410
7.0207600 -0.0706690
2.7689800 0.3190200
1.3731400 0.5044700
0.6368040 0.2924810
At D
0.2593000 1.0000000
end
basis "Rn_cc-pVDZ-PP" SPHERICAL
Rn S
383.5850000 0.0015720 0.0009020
23.2936000 -0.0761810 -0.0265350
14.6096000 0.4785080 0.2148510
7.7319900 -1.0439020 -0.5453780
1.9942400 1.0190710 0.8694020
1.0240700 0.3914520 0.2728620
Rn S
0.3454220 1.0000000
Rn S
0.1350810 1.0000000
Rn P
12.4992000 0.1629940 -0.0609340
8.3397600 -0.4262290 0.1694830
2.3359100 0.7107760 -0.3880550
1.0901900 0.4580860 -0.1612760
0.3348980 0.0292130 0.6446740
Rn P
0.1125460 1.0000000
Rn D
24.1705000 0.0058780
6.9459900 -0.0765200
3.0380900 0.3071660
1.5168400 0.5141680
0.7091570 0.2972850
Rn D
0.2888000 1.0000000
end
ASSOCIATED_ECP "stuttgart-koeln_mcdhf_rsc_ecp"
# ELEMENTS REFERENCES
# --------- ----------
# O: B. Metz and H. Stoll, private communication (KAP)
# Tl: B. Metz, M. Schweizer, H. Stoll, M. Dolg, W. Liu, Theor. Chem. Acc. 104, 22 (2000).
# Ga-As, In-Sb, Pb-Bi: B. Metz, H. Stoll, M. Dolg, J. Chem. Phys. 113, 2563 (2000).
# Se-Kr, Te-Xe, Po-Rn: K.A. Peterson, D. Figgen, E. Goll, H. Stoll, and M. Dolg, J. Chem. Phys., in press (2003).
# Cu, Zn, Ag, Cd, Au, Hg: D. Figgen, G. Rauhut, M. Dolg, and H. Stoll, Chem. Phys. 311, 227 (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).
# I: K. A. Peterson, B. C. Shepler, D. Figgen, H. Stoll, On the spectroscopic and thermochemical properties of ClO, BrO, IO, and their anions, Journal of Physical Chemistry A 110, 13877 (2006).
# Hf Ta W Re Os Ir Pt: D. Figgen, K.A. Peterson, M. Dolg, and H. Stoll, Energy-consistent pseudopotentials and correlation consistent basis sets for the 5d elements Hf-Pt, Journal of Chemical Physics 130, 164108 (2009).
#
|