/usr/share/nwchem/libraries/cc-pvdz-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 | # cc-pVDZ-DK EMSL Basis Set Exchange Library 3/15/13 10:19 AM
# Original basis sets:
# 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 - Ne: T.H. Dunning, Jr. J. Chem. Phys. 90, 1007 (1989).
# Al - Ar: D.E. Woon and T.H. Dunning, Jr. J. Chem. Phys. 98, 1358 (1993).
# Ga - Kr: A.K. Wilson, D.E. Woon, K.A. Peterson, T.H. Dunning, Jr.,
# J. Chem. Phys., 110, 7667 (1999).
# Original exponents recontracted: W.A. de Jong, R.J. Harrison and D.A. Dixon,
# J. Chem. Phys. 114, 48 (2001).
# Sc - Zn: (20s,16p,8d,2f,1g) -> [7s,6p,4d,2f,1g] N.B. Balabanov and K.A.
# Peterson, J. Chem. Phys.,
# 123, 064107 (2005)
#
basis "H_cc-pVDZ-DK" SPHERICAL
H S
13.0100000 0.0196977
1.9620000 0.1379911
0.4446000 0.4781418
H S
0.1220000 1.0000000
H P
0.7270000 1.0000000
end
basis "He_cc-pVDZ-DK" SPHERICAL
He S
38.3600000 0.0238545
5.7700000 0.1549249
1.2400000 0.4699567
He S
0.2976000 1.0000000
He P
1.2750000 1.0000000
end
basis "Li_cc-pVDZ-DK" SPHERICAL
Li S
1469.0000000 0.0008088 -0.0001265
220.5000000 0.0059351 -0.0009296
50.2600000 0.0297426 -0.0047009
14.2400000 0.1092518 -0.0176977
4.5810000 0.2828208 -0.0489110
1.5800000 0.4530721 -0.0960241
0.5640000 0.2747044 -0.1363226
0.0734500 0.0097522 0.5752286
Li S
0.0280500 1.0000000
Li P
1.5340000 0.0227857
0.2749000 0.1391025
0.0736200 0.5003752
Li P
0.0240300 1.0000000
Li D
0.1239000 1.0000000
end
basis "Be_cc-pVDZ-DK" SPHERICAL
Be S
2940.0000000 0.0007540 -0.0001366
441.2000000 0.0053133 -0.0009801
100.5000000 0.0267325 -0.0048561
28.4300000 0.1001318 -0.0193487
9.1690000 0.2697812 -0.0533058
3.1960000 0.4513833 -0.1207608
1.1590000 0.2949205 -0.1332909
0.1811000 0.0125867 0.5309727
Be S
0.0589000 1.0000000
Be P
3.6190000 0.0291050
0.7110000 0.1694665
0.1951000 0.5129691
Be P
0.0601800 1.0000000
Be D
0.2380000 1.0000000
end
basis "B_cc-pVDZ-DK" SPHERICAL
B S
4570.0000000 0.0008100 -0.0001625
685.9000000 0.0054774 -0.0011233
156.5000000 0.0273355 -0.0054882
44.4700000 0.1016067 -0.0219811
14.4800000 0.2721905 -0.0598059
5.1310000 0.4482545 -0.1388011
1.8980000 0.2898816 -0.1312193
0.3329000 0.0143047 0.5399343
B S
0.1043000 1.0000000
B P
6.0010000 0.0355071
1.2410000 0.1980586
0.3364000 0.5051304
B P
0.0953800 1.0000000
B D
0.3430000 1.0000000
end
basis "C_cc-pVDZ-DK" SPHERICAL
C S
6665.0000000 0.0008517 -0.0001803
1000.0000000 0.0055121 -0.0011949
228.0000000 0.0273690 -0.0057943
64.7100000 0.1020568 -0.0234166
21.0600000 0.2749479 -0.0640500
7.4950000 0.4483409 -0.1500919
2.7970000 0.2847131 -0.1268376
0.5215000 0.0151750 0.5451602
C S
0.1596000 1.0000000
C P
9.4390000 0.0381635
2.0020000 0.2094925
0.5456000 0.5084477
C P
0.1517000 1.0000000
C D
0.5500000 1.0000000
end
basis "N_cc-pVDZ-DK" SPHERICAL
N S
9046.0000000 0.0009106 -0.0001995
1357.0000000 0.0056444 -0.0012669
309.3000000 0.0278072 -0.0060906
87.7300000 0.1036805 -0.0246970
28.5600000 0.2790142 -0.0676028
10.2100000 0.4482216 -0.1582335
3.8380000 0.2777373 -0.1212060
0.7466000 0.0153993 0.5498871
N S
0.2248000 1.0000000
N P
13.5500000 0.0400103
2.9170000 0.2172132
0.7973000 0.5101907
N P
0.2185000 1.0000000
N D
0.8170000 1.0000000
end
basis "O_cc-pVDZ-DK" SPHERICAL
O S
11720.0000000 0.0009775 -0.0002206
1759.0000000 0.0058106 -0.0013435
400.8000000 0.0283649 -0.0064010
113.7000000 0.1054311 -0.0259275
37.0300000 0.2834470 -0.0711286
13.2700000 0.4482844 -0.1656153
5.0250000 0.2702944 -0.1160807
1.0130000 0.0154031 0.5585241
O S
0.3023000 1.0000000
O P
17.7000000 0.0431553
3.8540000 0.2289863
1.0460000 0.5086083
O P
0.2753000 1.0000000
O D
1.1850000 1.0000000
end
basis "F_cc-pVDZ-DK" SPHERICAL
F S
14710.0000000 0.0010485 -0.0002416
2207.0000000 0.0059913 -0.0014140
502.8000000 0.0289399 -0.0066702
142.6000000 0.1072562 -0.0269705
46.4700000 0.2873039 -0.0739670
16.7000000 0.4480684 -0.1710341
6.3560000 0.2639263 -0.1111695
1.3160000 0.0152658 0.5643084
F S
0.3897000 1.0000000
F P
22.6700000 0.0450688
4.9770000 0.2358286
1.3470000 0.5083765
F P
0.3471000 1.0000000
F D
1.6400000 1.0000000
end
basis "Ne_cc-pVDZ-DK" SPHERICAL
Ne S
17880.0000000 0.0011307 -0.0002646
2683.0000000 0.0062267 -0.0014920
611.5000000 0.0297204 -0.0069592
173.5000000 0.1095553 -0.0280213
56.6400000 0.2915077 -0.0765658
20.4200000 0.4475884 -0.1755371
7.8100000 0.2570002 -0.1055539
1.6530000 0.0149818 0.5688922
Ne S
0.4869000 1.0000000
Ne P
28.3900000 0.0463396
6.2700000 0.2403369
1.6950000 0.5085722
Ne P
0.4317000 1.0000000
Ne D
2.2020000 1.0000000
end
basis "Na_cc-pVDZ-DK" SPHERICAL
Na S
31700.0000000 0.0008311 -0.0002038 0.0000309
4755.0000000 0.0041340 -0.0010156 0.0001529
1082.0000000 0.0191397 -0.0047499 0.0007238
306.4000000 0.0728293 -0.0185222 0.0027815
99.5300000 0.2133784 -0.0585794 0.0090308
35.4200000 0.4159265 -0.1380784 0.0208612
13.3000000 0.3715352 -0.1930778 0.0317768
4.3920000 0.0621051 0.0879880 -0.0194200
1.6760000 -0.0061919 0.6050688 -0.1031810
0.5889000 0.0024142 0.4394039 -0.1979506
0.0564000 -0.0004383 0.0128079 0.6591622
Na S
0.0230700 1.0000000
Na P
138.1000000 0.0059396 -0.0005957
32.2400000 0.0418154 -0.0040976
9.9850000 0.1631422 -0.0168211
3.4840000 0.3593556 -0.0353193
1.2310000 0.4497397 -0.0521735
0.4177000 0.2275315 -0.0168239
0.0651300 0.0081254 0.4346322
Na P
0.0205300 1.0000000
Na D
0.0973000 1.0000000
end
basis "Mg_cc-pVDZ-DK" SPHERICAL
Mg S
47390.0000000 0.0007178 -0.0001825 0.0000352
7108.0000000 0.0033145 -0.0008391 0.0001616
1618.0000000 0.0147967 -0.0038204 0.0007401
458.4000000 0.0564860 -0.0146306 0.0028164
149.3000000 0.1710009 -0.0482828 0.0094299
53.5900000 0.3648575 -0.1154055 0.0224423
20.7000000 0.4052922 -0.2004640 0.0410435
8.3840000 0.1341815 -0.0317073 0.0050180
2.5420000 0.0048781 0.5725837 -0.1350467
0.8787000 0.0002821 0.5391743 -0.2547294
0.1077000 0.0000277 0.0214564 0.6092437
Mg S
0.0399900 1.0000000
Mg P
179.9000000 0.0055546 -0.0008908
42.1400000 0.0395455 -0.0061865
13.1300000 0.1578179 -0.0261337
4.6280000 0.3585344 -0.0568221
1.6700000 0.4569075 -0.0871624
0.5857000 0.2158495 -0.0121730
0.1311000 0.0067001 0.4982604
Mg P
0.0411200 1.0000000
Mg D
0.1870000 1.0000000
end
basis "Al_cc-pVDZ-DK" SPHERICAL
Al S
64150.0000000 0.0006736 -0.0001763 0.0000407
9617.0000000 0.0029457 -0.0007667 0.0001769
2189.0000000 0.0127173 -0.0033824 0.0007821
620.5000000 0.0482122 -0.0127779 0.0029518
202.7000000 0.1479148 -0.0426908 0.0099318
73.1500000 0.3307763 -0.1039923 0.0243442
28.5500000 0.4142651 -0.1964148 0.0474816
11.7700000 0.1878554 -0.0801420 0.0197081
3.3000000 0.0114868 0.5440095 -0.1602974
1.1730000 -0.0012718 0.5750364 -0.3096187
0.1752000 0.0004225 0.0282815 0.6239180
Al S
0.0647300 1.0000000
Al P
258.8000000 0.0042537 -0.0007811
60.8900000 0.0310267 -0.0055179
19.1400000 0.1296450 -0.0246142
6.8810000 0.3209730 -0.0581875
2.5740000 0.4534894 -0.0982407
0.9572000 0.2747866 -0.0258070
0.2099000 0.0191205 0.4633873
Al P
0.0598600 1.0000000
Al D
0.1890000 1.0000000
end
basis "Si_cc-pVDZ-DK" SPHERICAL
Si S
78860.0000000 0.0006815 -0.0001827 0.0000468
11820.0000000 0.0028736 -0.0007666 0.0001964
2692.0000000 0.0120698 -0.0032882 0.0008420
763.4000000 0.0453586 -0.0123094 0.0031628
249.6000000 0.1395458 -0.0411277 0.0105819
90.2800000 0.3173537 -0.1013628 0.0264728
35.2900000 0.4168447 -0.1967629 0.0524161
14.5100000 0.2084412 -0.0990262 0.0282323
4.0530000 0.0143428 0.5309218 -0.1800982
1.4820000 -0.0020126 0.5887603 -0.3441170
0.2517000 0.0006174 0.0325794 0.6275986
Si S
0.0924300 1.0000000
Si P
315.9000000 0.0041444 -0.0009048
74.4200000 0.0302971 -0.0063916
23.4800000 0.1278303 -0.0289531
8.4880000 0.3211623 -0.0694552
3.2170000 0.4550327 -0.1193365
1.2290000 0.2681699 -0.0196342
0.2964000 0.0188480 0.5098641
Si P
0.0876800 1.0000000
Si D
0.2750000 1.0000000
end
basis "P_cc-pVDZ-DK" SPHERICAL
P S
94840.0000000 0.0006956 -0.0001903 0.0000523
14220.0000000 0.0028421 -0.0007743 0.0002129
3236.0000000 0.0116561 -0.0032408 0.0008890
917.1000000 0.0433935 -0.0120211 0.0033187
299.5000000 0.1341765 -0.0402672 0.0110884
108.1000000 0.3095842 -0.1005414 0.0282751
42.1800000 0.4187323 -0.1983197 0.0564463
17.2800000 0.2207409 -0.1109545 0.0347289
4.8580000 0.0162017 0.5231147 -0.1961133
1.8180000 -0.0025086 0.5965584 -0.3685818
0.3372000 0.0007383 0.0360259 0.6296116
P S
0.1232000 1.0000000
P P
370.5000000 0.0042075 -0.0010213
87.3300000 0.0307497 -0.0072319
27.5900000 0.1303114 -0.0328950
10.0000000 0.3278826 -0.0796019
3.8250000 0.4565077 -0.1348259
1.4940000 0.2525705 -0.0086235
0.3921000 0.0168823 0.5375353
P P
0.1186000 1.0000000
P D
0.3730000 1.0000000
end
basis "S_cc-pVDZ-DK" SPHERICAL
S S
110800.0000000 0.0007215 -0.0002010 0.0000583
16610.0000000 0.0028720 -0.0007969 0.0002317
3781.0000000 0.0115194 -0.0032599 0.0009442
1071.0000000 0.0424617 -0.0119806 0.0035003
349.8000000 0.1311104 -0.0400080 0.0116247
126.3000000 0.3046040 -0.1005679 0.0299867
49.2600000 0.4193121 -0.2001709 0.0600636
20.1600000 0.2282718 -0.1188477 0.0399813
5.7200000 0.0176436 0.5185418 -0.2109019
2.1820000 -0.0029299 0.6009686 -0.3885008
0.4327000 0.0008367 0.0386850 0.6389962
S S
0.1570000 1.0000000
S P
399.7000000 0.0047937 -0.0012442
94.1900000 0.0347928 -0.0088187
29.7500000 0.1451669 -0.0393306
10.7700000 0.3542203 -0.0934934
4.1190000 0.4584235 -0.1477061
1.6250000 0.2058117 0.0308319
0.4726000 0.0102234 0.5613096
S P
0.1407000 1.0000000
S D
0.4790000 1.0000000
end
basis "Cl_cc-pVDZ-DK" SPHERICAL
Cl S
127900.0000000 0.0007497 -0.0002120 0.0000641
19170.0000000 0.0029170 -0.0008223 0.0002493
4363.0000000 0.0114534 -0.0032917 0.0009932
1236.0000000 0.0417491 -0.0119686 0.0036490
403.6000000 0.1287741 -0.0398788 0.0120657
145.7000000 0.3006785 -0.1007232 0.0313839
56.8100000 0.4195476 -0.2019238 0.0630662
23.2300000 0.2342971 -0.1251436 0.0444061
6.6440000 0.0188435 0.5156793 -0.2234945
2.5750000 -0.0032902 0.6036405 -0.4034348
0.5371000 0.0009137 0.0409998 0.6454547
Cl S
0.1938000 1.0000000
Cl P
417.6000000 0.0056562 -0.0015435
98.3300000 0.0406072 -0.0109957
31.0400000 0.1657433 -0.0473146
11.1900000 0.3875622 -0.1110564
4.2490000 0.4561525 -0.1527934
1.6240000 0.1510753 0.0902488
0.5322000 0.0018524 0.5790746
Cl P
0.1620000 1.0000000
Cl D
0.6000000 1.0000000
end
basis "Ar_cc-pVDZ-DK" SPHERICAL
Ar S
145700.0000000 0.0007819 -0.0002242 0.0000700
21840.0000000 0.0029793 -0.0008517 0.0002668
4972.0000000 0.0114728 -0.0033425 0.0010416
1408.0000000 0.0413528 -0.0120238 0.0037904
459.7000000 0.1272786 -0.0399435 0.0124761
165.9000000 0.2980274 -0.1011846 0.0326374
64.6900000 0.4194869 -0.2037182 0.0656755
26.4400000 0.2383968 -0.1297272 0.0480165
7.6280000 0.0196834 0.5143673 -0.2347575
2.9960000 -0.0035396 0.6048173 -0.4146406
0.6504000 0.0009560 0.0429665 0.6501973
Ar S
0.2337000 1.0000000
Ar P
453.7000000 0.0061759 -0.0017393
106.8000000 0.0439690 -0.0124412
33.7300000 0.1778638 -0.0524542
12.1300000 0.4070852 -0.1237693
4.5940000 0.4513756 -0.1509115
1.6780000 0.1222191 0.1433727
0.5909000 -0.0043985 0.5839918
Ar P
0.1852000 1.0000000
Ar D
0.7380000 1.0000000
end
basis "Sc_cc-pVDZ-DK" SPHERICAL
Sc S
2.715278E+06 1.060000E-04 -6.100000E-05 1.200000E-05 -3.000000E-06 -5.000000E-06
4.065984E+05 3.170000E-04 -1.820000E-04 3.600000E-05 -9.000000E-06 -1.500000E-05
9.253004E+04 9.050000E-04 -5.200000E-04 1.020000E-04 -2.500000E-05 -4.300000E-05
2.620792E+04 2.464000E-03 -1.417000E-03 2.800000E-04 -6.800000E-05 -1.190000E-04
8.549429E+03 6.780000E-03 -3.912000E-03 7.740000E-04 -1.870000E-04 -3.170000E-04
3.085975E+03 1.867900E-02 -1.085300E-02 2.163000E-03 -5.230000E-04 -9.330000E-04
1.203172E+03 4.941800E-02 -2.915500E-02 5.883000E-03 -1.424000E-03 -2.369000E-03
4.984869E+02 1.172100E-01 -7.160000E-02 1.488700E-02 -3.597000E-03 -6.551000E-03
2.167360E+02 2.280410E-01 -1.504450E-01 3.313200E-02 -8.033000E-03 -1.299800E-02
9.787476E+01 3.098720E-01 -2.435420E-01 6.028500E-02 -1.459800E-02 -2.788900E-02
4.520433E+01 2.175500E-01 -2.334530E-01 6.745900E-02 -1.651400E-02 -2.265200E-02
2.021187E+01 7.248600E-02 4.499700E-02 -2.501500E-02 6.289000E-03 -4.673000E-03
9.574751E+00 1.159500E-01 4.960340E-01 -2.708040E-01 6.826300E-02 1.586420E-01
4.540346E+00 1.166380E-01 4.848560E-01 -4.320030E-01 1.165590E-01 1.412640E-01
1.995687E+00 1.982300E-02 8.756700E-02 7.649300E-02 -2.994900E-02 9.343500E-02
9.422150E-01 -4.880000E-04 -5.283000E-03 7.030970E-01 -2.308390E-01 -8.973280E-01
4.178450E-01 1.830000E-04 6.420000E-04 4.425890E-01 -3.023230E-01 5.970600E-02
9.576100E-02 -7.000000E-05 -6.970000E-04 2.813800E-02 2.699030E-01 2.309726E+00
5.135100E-02 6.300000E-05 5.790000E-04 -1.221900E-02 5.919260E-01 -1.286221E+00
Sc S
2.387800E-02 1.0000000
Sc P
1.059219E+04 1.010000E-04 -3.300000E-05 -8.000000E-06 1.000000E-05
2.507533E+03 5.310000E-04 -1.740000E-04 -4.200000E-05 5.200000E-05
8.144571E+02 2.612000E-03 -8.600000E-04 -2.100000E-04 2.530000E-04
3.115195E+02 1.062400E-02 -3.515000E-03 -8.550000E-04 1.051000E-03
1.319617E+02 3.597500E-02 -1.205400E-02 -2.952000E-03 3.555000E-03
5.998718E+01 9.924200E-02 -3.406900E-02 -8.312000E-03 1.021800E-02
2.866250E+01 2.117340E-01 -7.521300E-02 -1.853100E-02 2.220400E-02
1.410851E+01 3.300720E-01 -1.224250E-01 -3.003300E-02 3.728600E-02
7.103706E+00 3.297560E-01 -1.293380E-01 -3.264100E-02 3.782400E-02
3.609200E+00 1.568380E-01 1.627400E-02 8.348000E-03 -4.972000E-03
1.776070E+00 2.180500E-02 3.101820E-01 8.799200E-02 -1.112850E-01
8.547600E-01 -1.797000E-03 4.626890E-01 1.519130E-01 -1.627100E-01
4.022390E-01 -1.435000E-03 3.035190E-01 9.640600E-02 -1.826910E-01
1.546800E-01 -3.000000E-04 5.051500E-02 -2.563870E-01 3.998710E-01
6.488800E-02 3.700000E-05 -4.393000E-03 -5.874490E-01 6.854100E-01
Sc P
2.630100E-02 1.0000000
Sc D
5.065420E+01 4.252000E-03 -4.396000E-03
1.473250E+01 2.746500E-02 -2.826300E-02
5.180460E+00 9.922700E-02 -1.047920E-01
2.019590E+00 2.299670E-01 -2.343530E-01
7.992190E-01 3.442870E-01 -3.255090E-01
3.053160E-01 3.736260E-01 -6.999500E-02
1.104440E-01 2.680210E-01 5.949220E-01
Sc D
3.706500E-02 1.0000000
Sc F
7.126000E-01 3.617450E-01
1.636000E-01 8.218680E-01
end
basis "Ti_cc-pVDZ-DK" SPHERICAL
Ti S
3.014643E+06 1.120000E-04 -6.300000E-05 1.300000E-05 -3.000000E-06 -6.000000E-06
4.514329E+05 3.320000E-04 -1.890000E-04 3.800000E-05 -9.000000E-06 -1.700000E-05
1.027338E+05 9.400000E-04 -5.350000E-04 1.090000E-04 -2.600000E-05 -4.800000E-05
2.909817E+04 2.532000E-03 -1.443000E-03 2.940000E-04 -7.000000E-05 -1.310000E-04
9.492330E+03 6.879000E-03 -3.933000E-03 8.030000E-04 -1.910000E-04 -3.460000E-04
3.426346E+03 1.874900E-02 -1.079600E-02 2.220000E-03 -5.260000E-04 -1.009000E-03
1.335896E+03 4.929400E-02 -2.882900E-02 5.999000E-03 -1.424000E-03 -2.532000E-03
5.535026E+02 1.166940E-01 -7.067400E-02 1.514900E-02 -3.593000E-03 -7.042000E-03
2.406925E+02 2.273250E-01 -1.487780E-01 3.373300E-02 -8.022000E-03 -1.382900E-02
1.087293E+02 3.105540E-01 -2.420600E-01 6.156300E-02 -1.464600E-02 -3.022100E-02
5.026457E+01 2.205840E-01 -2.347210E-01 6.946200E-02 -1.666100E-02 -2.398100E-02
2.258004E+01 7.324700E-02 4.220600E-02 -2.415500E-02 5.889000E-03 -7.185000E-03
1.071432E+01 1.131540E-01 4.983350E-01 -2.789840E-01 6.934700E-02 1.758840E-01
5.093546E+00 1.136590E-01 4.868870E-01 -4.386710E-01 1.159210E-01 1.462460E-01
2.244183E+00 1.931600E-02 8.790400E-02 9.090600E-02 -3.271700E-02 9.718400E-02
1.059570E+00 -4.650000E-04 -5.264000E-03 7.091310E-01 -2.334140E-01 -1.001736E+00
4.688490E-01 1.590000E-04 5.520000E-04 4.311640E-01 -2.869410E-01 1.999570E-01
1.061430E-01 -5.900000E-05 -6.280000E-04 2.589800E-02 2.839540E-01 2.218104E+00
5.526200E-02 6.200000E-05 5.530000E-04 -1.100700E-02 5.841130E-01 -1.342323E+00
Ti S
2.546500E-02 1.0000000
Ti P
1.191203E+04 1.040000E-04 -3.500000E-05 8.000000E-06 1.000000E-05
2.819947E+03 5.330000E-04 -1.790000E-04 4.300000E-05 5.400000E-05
9.159479E+02 2.588000E-03 -8.700000E-04 2.090000E-04 2.610000E-04
3.503842E+02 1.047000E-02 -3.541000E-03 8.480000E-04 1.071000E-03
1.484825E+02 3.547100E-02 -1.215000E-02 2.925000E-03 3.639000E-03
6.753944E+01 9.816400E-02 -3.447100E-02 8.276000E-03 1.046100E-02
3.230332E+01 2.106310E-01 -7.659400E-02 1.855000E-02 2.298500E-02
1.592786E+01 3.301970E-01 -1.256220E-01 3.034000E-02 3.867200E-02
8.038035E+00 3.305000E-01 -1.320480E-01 3.271500E-02 3.949900E-02
4.093916E+00 1.571860E-01 1.939600E-02 -8.720000E-03 -6.899000E-03
2.022390E+00 2.196700E-02 3.164550E-01 -8.863600E-02 -1.146250E-01
9.761020E-01 -1.761000E-03 4.614890E-01 -1.491650E-01 -1.708870E-01
4.595950E-01 -1.430000E-03 2.980100E-01 -9.323200E-02 -1.652610E-01
1.771950E-01 -2.900000E-04 4.951700E-02 2.507080E-01 4.058580E-01
7.344200E-02 3.400000E-05 -4.108000E-03 5.861800E-01 6.742340E-01
Ti P
2.933400E-02 1.0000000
Ti D
6.434020E+01 3.883000E-03 -3.979000E-03
1.884180E+01 2.620400E-02 -2.676400E-02
6.719830E+00 9.688700E-02 -1.018940E-01
2.656130E+00 2.316310E-01 -2.371110E-01
1.073680E+00 3.519720E-01 -3.132860E-01
4.205570E-01 3.725630E-01 -4.656300E-02
1.548170E-01 2.505630E-01 5.840720E-01
Ti D
5.149000E-02 1.0000000
Ti F
1.227400E+00 3.581580E-01
2.788000E-01 8.257940E-01
end
basis "V_cc-pVDZ-DK" SPHERICAL
V S
3.321857E+06 1.180000E-04 -6.600000E-05 1.400000E-05 -3.000000E-06 -6.000000E-06
4.974356E+05 3.490000E-04 -1.940000E-04 4.100000E-05 -1.000000E-05 -1.800000E-05
1.132027E+05 9.820000E-04 -5.450000E-04 1.150000E-04 -2.700000E-05 -5.100000E-05
3.206333E+04 2.618000E-03 -1.457000E-03 3.080000E-04 -7.200000E-05 -1.410000E-04
1.045962E+04 7.032000E-03 -3.927000E-03 8.330000E-04 -1.940000E-04 -3.660000E-04
3.775506E+03 1.896600E-02 -1.066800E-02 2.278000E-03 -5.300000E-04 -1.061000E-03
1.472040E+03 4.954400E-02 -2.831600E-02 6.117000E-03 -1.425000E-03 -2.635000E-03
6.099331E+02 1.170070E-01 -6.928800E-02 1.540800E-02 -3.589000E-03 -7.343000E-03
2.652634E+02 2.280590E-01 -1.461110E-01 3.430100E-02 -8.003000E-03 -1.432700E-02
1.198607E+02 3.128050E-01 -2.389450E-01 6.272200E-02 -1.466100E-02 -3.164100E-02
5.544891E+01 2.243300E-01 -2.339170E-01 7.104700E-02 -1.670400E-02 -2.475000E-02
2.498372E+01 7.358900E-02 4.210700E-02 -2.411900E-02 5.706000E-03 -8.638000E-03
1.188056E+01 1.075150E-01 5.024910E-01 -2.872100E-01 7.035600E-02 1.872210E-01
5.660311E+00 1.073700E-01 4.878150E-01 -4.426090E-01 1.145620E-01 1.479670E-01
2.495703E+00 1.804800E-02 8.731200E-02 1.068750E-01 -3.595000E-02 9.330700E-02
1.177866E+00 -4.330000E-04 -5.353000E-03 7.133290E-01 -2.344200E-01 -1.056754E+00
5.200440E-01 1.240000E-04 4.350000E-04 4.194430E-01 -2.726820E-01 2.916520E-01
1.159650E-01 -4.600000E-05 -5.700000E-04 2.383100E-02 2.965280E-01 2.133999E+00
5.893800E-02 5.900000E-05 5.410000E-04 -9.883000E-03 5.772100E-01 -1.354378E+00
V S
2.694600E-02 1.0000000
V P
1.327320E+04 1.080000E-04 -3.700000E-05 9.000000E-06 1.100000E-05
3.142126E+03 5.390000E-04 -1.840000E-04 4.400000E-05 5.600000E-05
1.020588E+03 2.582000E-03 -8.830000E-04 2.140000E-04 2.660000E-04
3.904407E+02 1.039000E-02 -3.576000E-03 8.620000E-04 1.087000E-03
1.655043E+02 3.518900E-02 -1.226400E-02 2.972000E-03 3.688000E-03
7.532006E+01 9.758900E-02 -3.489100E-02 8.441000E-03 1.064000E-02
3.605503E+01 2.102360E-01 -7.788900E-02 1.899500E-02 2.346800E-02
1.780436E+01 3.306940E-01 -1.284150E-01 3.128900E-02 3.976300E-02
9.002929E+00 3.306980E-01 -1.338960E-01 3.333800E-02 4.018800E-02
4.594544E+00 1.567000E-01 2.315900E-02 -1.007500E-02 -8.099000E-03
2.276760E+00 2.185700E-02 3.220750E-01 -9.256200E-02 -1.183280E-01
1.101178E+00 -1.768000E-03 4.598860E-01 -1.488610E-01 -1.730030E-01
5.186380E-01 -1.457000E-03 2.931220E-01 -8.230200E-02 -1.539630E-01
2.005740E-01 -2.830000E-04 4.844500E-02 2.504590E-01 4.118200E-01
8.121700E-02 3.100000E-05 -3.703000E-03 5.799250E-01 6.696520E-01
V P
3.173300E-02 1.0000000
V D
7.828410E+01 3.587000E-03 -3.818000E-03
2.301200E+01 2.497400E-02 -2.653100E-02
8.290160E+00 9.402900E-02 -1.030470E-01
3.307910E+00 2.290420E-01 -2.466900E-01
1.355550E+00 3.518030E-01 -3.129250E-01
5.392580E-01 3.708890E-01 -2.758100E-02
2.012550E-01 2.485580E-01 5.660110E-01
V D
6.714600E-02 1.0000000
V F
1.748800E+00 3.900680E-01
4.057000E-01 8.008410E-01
end
basis "Cr_cc-pVDZ-DK" SPHERICAL
Cr S
6.177194E+06 8.400000E-05 -4.600000E-05 1.000000E-05 -2.000000E-06 4.000000E-06
9.249295E+05 2.410000E-04 -1.340000E-04 2.900000E-05 -7.000000E-06 1.300000E-05
2.104865E+05 6.580000E-04 -3.640000E-04 7.800000E-05 -1.800000E-05 3.600000E-05
5.962005E+04 1.673000E-03 -9.270000E-04 2.000000E-04 -4.500000E-05 8.800000E-05
1.945076E+04 4.248000E-03 -2.361000E-03 5.110000E-04 -1.170000E-04 2.390000E-04
7.022056E+03 1.088900E-02 -6.076000E-03 1.317000E-03 -2.980000E-04 5.570000E-04
2.738763E+03 2.785900E-02 -1.572300E-02 3.447000E-03 -7.900000E-04 1.682000E-03
1.135814E+03 6.788800E-02 -3.907800E-02 8.668000E-03 -1.957000E-03 3.490000E-03
4.950923E+02 1.468020E-01 -8.871100E-02 2.049500E-02 -4.725000E-03 1.051200E-02
2.247487E+02 2.556230E-01 -1.701120E-01 4.170100E-02 -9.368000E-03 1.539200E-02
1.053836E+02 2.984080E-01 -2.472980E-01 6.930000E-02 -1.625000E-02 4.027700E-02
5.019359E+01 1.745600E-01 -1.863810E-01 5.818900E-02 -1.254900E-02 7.394000E-03
2.224957E+01 6.969000E-02 1.584390E-01 -7.618100E-02 1.555000E-02 1.405700E-02
1.098265E+01 1.141840E-01 5.481250E-01 -3.561380E-01 9.169100E-02 -2.936730E-01
5.383665E+00 8.407000E-02 3.885790E-01 -3.726510E-01 8.542600E-02 3.010000E-03
2.343685E+00 9.926000E-03 4.928100E-02 2.838030E-01 -6.625000E-02 -1.758500E-01
1.105202E+00 -3.160000E-04 -4.305000E-03 7.149340E-01 -2.868520E-01 1.500646E+00
4.878480E-01 5.900000E-05 1.110000E-04 2.908760E-01 -1.703030E-01 -1.126940E+00
8.959900E-02 1.600000E-05 -2.700000E-05 6.909000E-03 6.967260E-01 -1.227088E+00
Cr S
3.342300E-02 1.0000000
Cr P
1.445420E+04 1.150000E-04 -4.000000E-05 9.000000E-06 1.200000E-05
3.421676E+03 5.600000E-04 -1.940000E-04 4.600000E-05 5.900000E-05
1.111387E+03 2.653000E-03 -9.220000E-04 2.190000E-04 2.770000E-04
4.251918E+02 1.061200E-02 -3.711000E-03 8.780000E-04 1.121000E-03
1.802623E+02 3.586700E-02 -1.270600E-02 3.030000E-03 3.820000E-03
8.206117E+01 9.932400E-02 -3.612100E-02 8.568000E-03 1.094000E-02
3.929726E+01 2.135250E-01 -8.054000E-02 1.934300E-02 2.430100E-02
1.941959E+01 3.339970E-01 -1.323120E-01 3.156000E-02 4.059400E-02
9.828899E+00 3.282920E-01 -1.340350E-01 3.305600E-02 4.077300E-02
5.016810E+00 1.505820E-01 3.470700E-02 -1.359000E-02 -1.344000E-02
2.487091E+00 2.000200E-02 3.356300E-01 -9.400900E-02 -1.211060E-01
1.198780E+00 -1.563000E-03 4.612780E-01 -1.498470E-01 -1.827370E-01
5.586950E-01 -1.291000E-03 2.785730E-01 -6.571600E-02 -1.200720E-01
2.093660E-01 -2.120000E-04 4.122100E-02 2.711740E-01 4.449520E-01
8.472200E-02 2.400000E-05 -3.800000E-03 5.750590E-01 6.413430E-01
Cr P
3.327800E-02 1.0000000
Cr D
8.947450E+01 3.617000E-03 -4.124000E-03
2.633680E+01 2.553900E-02 -2.909800E-02
9.534290E+00 9.683400E-02 -1.143160E-01
3.821180E+00 2.351220E-01 -2.719580E-01
1.571690E+00 3.574460E-01 -3.162730E-01
6.264220E-01 3.691600E-01 3.745700E-02
2.330550E-01 2.380780E-01 5.894820E-01
Cr D
7.630300E-02 1.0000000
Cr F
2.221100E+00 4.235450E-01
5.231000E-01 7.741140E-01
end
basis "Mn_cc-pVDZ-DK" SPHERICAL
Mn S
3.960805E+06 1.350000E-04 -6.500000E-05 1.600000E-05 -4.000000E-06 -7.000000E-06
5.931155E+05 3.950000E-04 -1.890000E-04 4.600000E-05 -1.000000E-05 -2.100000E-05
1.349768E+05 1.096000E-03 -5.250000E-04 1.280000E-04 -2.900000E-05 -5.700000E-05
3.823067E+04 2.871000E-03 -1.379000E-03 3.370000E-04 -7.500000E-05 -1.530000E-04
1.247154E+04 7.554000E-03 -3.642000E-03 8.910000E-04 -1.990000E-04 -3.900000E-04
4.501743E+03 1.997500E-02 -9.711000E-03 2.391000E-03 -5.330000E-04 -1.107000E-03
1.755212E+03 5.150800E-02 -2.548900E-02 6.334000E-03 -1.413000E-03 -2.716000E-03
7.273039E+02 1.210030E-01 -6.225900E-02 1.586600E-02 -3.542000E-03 -7.526000E-03
3.163678E+02 2.360360E-01 -1.322860E-01 3.523600E-02 -7.871000E-03 -1.464300E-02
1.430098E+02 3.264820E-01 -2.204590E-01 6.454500E-02 -1.446600E-02 -3.243400E-02
6.621805E+01 2.393020E-01 -2.215130E-01 7.305700E-02 -1.642500E-02 -2.523900E-02
2.991896E+01 7.182000E-02 4.933600E-02 -2.573700E-02 5.762000E-03 -8.668000E-03
1.430318E+01 7.595000E-02 5.165030E-01 -3.026850E-01 7.126600E-02 1.951750E-01
6.839451E+00 7.503000E-02 4.900740E-01 -4.440650E-01 1.094140E-01 1.474640E-01
3.012374E+00 1.183600E-02 8.458600E-02 1.409020E-01 -4.281300E-02 7.037500E-02
1.418808E+00 -3.590000E-04 -6.857000E-03 7.189900E-01 -2.293830E-01 -1.066777E+00
6.236240E-01 -6.200000E-05 -4.660000E-04 3.952070E-01 -2.461200E-01 3.723110E-01
1.340980E-01 -1.400000E-05 -5.260000E-04 1.985100E-02 3.096530E-01 1.987207E+00
6.554800E-02 2.600000E-05 4.990000E-04 -7.783000E-03 5.658570E-01 -1.289393E+00
Mn S
2.958400E-02 1.0000000
Mn P
1.620586E+04 1.180000E-04 -4.100000E-05 -9.000000E-06 1.300000E-05
3.836274E+03 5.550000E-04 -1.930000E-04 -4.400000E-05 6.000000E-05
1.246048E+03 2.591000E-03 -9.030000E-04 -2.080000E-04 2.790000E-04
4.767535E+02 1.029700E-02 -3.614000E-03 -8.320000E-04 1.127000E-03
2.021895E+02 3.481200E-02 -1.237300E-02 -2.857000E-03 3.818000E-03
9.209487E+01 9.681400E-02 -3.534100E-02 -8.164000E-03 1.106100E-02
4.414720E+01 2.099030E-01 -7.949900E-02 -1.845500E-02 2.458500E-02
2.185468E+01 3.319070E-01 -1.321930E-01 -3.077300E-02 4.203300E-02
1.108596E+01 3.311790E-01 -1.356890E-01 -3.199900E-02 4.181100E-02
5.674108E+00 1.557000E-01 3.013300E-02 1.075100E-02 -1.084700E-02
2.823170E+00 2.090600E-02 3.310290E-01 9.089400E-02 -1.265590E-01
1.368621E+00 -2.814000E-03 4.567780E-01 1.379450E-01 -1.789830E-01
6.444310E-01 -2.148000E-03 2.859100E-01 7.611200E-02 -1.260670E-01
2.483460E-01 -3.790000E-04 4.658300E-02 -2.313460E-01 4.203830E-01
9.717500E-02 3.600000E-05 -3.384000E-03 -5.751700E-01 6.578380E-01
Mn P
3.656500E-02 1.0000000
Mn D
1.019040E+02 3.575000E-03 -3.646000E-03
3.003370E+01 2.557500E-02 -2.607900E-02
1.092380E+01 9.774700E-02 -1.024550E-01
4.397400E+00 2.370560E-01 -2.488950E-01
1.815950E+00 3.579230E-01 -3.018870E-01
7.257310E-01 3.658070E-01 8.369000E-03
2.699610E-01 2.362960E-01 5.397650E-01
Mn D
8.776000E-02 1.0000000
Mn F
2.703200E+00 4.267760E-01
6.438000E-01 7.697990E-01
end
basis "Fe_cc-pVDZ-DK" SPHERICAL
Fe S
4.316265E+06 1.400000E-04 -7.200000E-05 1.700000E-05 -4.000000E-06 -7.000000E-06
6.463424E+05 4.050000E-04 -2.090000E-04 4.900000E-05 -1.100000E-05 -2.100000E-05
1.470897E+05 1.119000E-03 -5.790000E-04 1.350000E-04 -2.900000E-05 -5.800000E-05
4.166152E+04 2.907000E-03 -1.506000E-03 3.520000E-04 -7.700000E-05 -1.550000E-04
1.359077E+04 7.571000E-03 -3.939000E-03 9.230000E-04 -2.010000E-04 -3.930000E-04
4.905750E+03 1.981800E-02 -1.039600E-02 2.452000E-03 -5.350000E-04 -1.101000E-03
1.912746E+03 5.073400E-02 -2.707400E-02 6.451000E-03 -1.408000E-03 -2.693000E-03
7.926043E+02 1.187290E-01 -6.577700E-02 1.610600E-02 -3.518000E-03 -7.404000E-03
3.448065E+02 2.311640E-01 -1.390820E-01 3.574200E-02 -7.814000E-03 -1.448400E-02
1.558999E+02 3.193220E-01 -2.301500E-01 6.552800E-02 -1.437200E-02 -3.185300E-02
7.223091E+01 2.336480E-01 -2.296630E-01 7.443000E-02 -1.638300E-02 -2.535200E-02
3.272506E+01 7.402200E-02 4.609100E-02 -2.571100E-02 5.643000E-03 -7.887000E-03
1.566762E+01 9.095200E-02 5.150510E-01 -3.086450E-01 7.122100E-02 1.914700E-01
7.503483E+00 8.889800E-02 4.871750E-01 -4.465440E-01 1.078000E-01 1.482420E-01
3.312223E+00 1.430200E-02 8.438000E-02 1.489850E-01 -4.426200E-02 5.076100E-02
1.558471E+00 -3.870000E-04 -5.911000E-03 7.203950E-01 -2.259990E-01 -1.012246E+00
6.839140E-01 8.000000E-06 -4.400000E-05 3.896980E-01 -2.376280E-01 3.423390E-01
1.467570E-01 -2.500000E-05 -4.870000E-04 1.918400E-02 2.977800E-01 1.857266E+00
7.058300E-02 3.200000E-05 4.370000E-04 -7.023000E-03 5.654970E-01 -1.063679E+00
Fe S
3.144900E-02 1.0000000
Fe P
1.774569E+04 1.230000E-04 -4.300000E-05 9.000000E-06 1.400000E-05
4.200721E+03 5.660000E-04 -2.000000E-04 4.400000E-05 6.600000E-05
1.364429E+03 2.608000E-03 -9.230000E-04 2.010000E-04 3.030000E-04
5.220806E+02 1.029500E-02 -3.668000E-03 8.000000E-04 1.219000E-03
2.214595E+02 3.475100E-02 -1.253900E-02 2.738000E-03 4.120000E-03
1.009096E+02 9.669000E-02 -3.584800E-02 7.848000E-03 1.195300E-02
4.840115E+01 2.100300E-01 -8.082200E-02 1.773900E-02 2.662000E-02
2.398536E+01 3.324570E-01 -1.346970E-01 2.974900E-02 4.569900E-02
1.218250E+01 3.307710E-01 -1.369120E-01 3.038900E-02 4.503300E-02
6.242298E+00 1.547330E-01 3.371300E-02 -1.076500E-02 -1.301100E-02
3.110944E+00 2.096400E-02 3.356700E-01 -8.768900E-02 -1.413750E-01
1.509958E+00 -2.346000E-03 4.554960E-01 -1.284700E-01 -1.941480E-01
7.108450E-01 -1.854000E-03 2.817600E-01 -7.399600E-02 -1.017700E-01
2.725980E-01 -3.170000E-04 4.515000E-02 2.154550E-01 4.678640E-01
1.039720E-01 3.000000E-05 -3.165000E-03 5.720050E-01 6.242180E-01
Fe P
3.816600E-02 1.0000000
Fe D
1.148840E+02 3.532000E-03 -3.896000E-03
3.388780E+01 2.555000E-02 -2.820700E-02
1.237300E+01 9.835700E-02 -1.115730E-01
4.999250E+00 2.379190E-01 -2.728390E-01
2.070430E+00 3.565390E-01 -3.171520E-01
8.281830E-01 3.628480E-01 5.206200E-02
3.075470E-01 2.388030E-01 5.612690E-01
Fe D
9.945500E-02 1.0000000
Fe F
3.224300E+00 4.222490E-01
7.758000E-01 7.714680E-01
end
basis "Co_cc-pVDZ-DK" SPHERICAL
Co S
4.675675E+06 1.460000E-04 -7.700000E-05 1.800000E-05 -4.000000E-06 -7.000000E-06
7.001615E+05 4.220000E-04 -2.220000E-04 5.200000E-05 -1.100000E-05 -2.200000E-05
1.593373E+05 1.157000E-03 -6.100000E-04 1.420000E-04 -3.000000E-05 -5.900000E-05
4.513046E+04 2.982000E-03 -1.576000E-03 3.670000E-04 -7.800000E-05 -1.550000E-04
1.472238E+04 7.695000E-03 -4.085000E-03 9.540000E-04 -2.040000E-04 -3.910000E-04
5.314222E+03 1.995300E-02 -1.067800E-02 2.512000E-03 -5.360000E-04 -1.081000E-03
2.072018E+03 5.071700E-02 -2.761300E-02 6.564000E-03 -1.402000E-03 -2.638000E-03
8.586188E+02 1.182300E-01 -6.681600E-02 1.633100E-02 -3.490000E-03 -7.186000E-03
3.735497E+02 2.298040E-01 -1.409790E-01 3.618600E-02 -7.740000E-03 -1.414100E-02
1.689229E+02 3.172830E-01 -2.329210E-01 6.635200E-02 -1.424000E-02 -3.080100E-02
7.829639E+01 2.323250E-01 -2.320460E-01 7.534300E-02 -1.622700E-02 -2.503000E-02
3.552123E+01 7.486300E-02 4.655300E-02 -2.648700E-02 5.692000E-03 -6.499000E-03
1.704144E+01 9.464900E-02 5.169650E-01 -3.148050E-01 7.113600E-02 1.848310E-01
8.173000E+00 9.162500E-02 4.848400E-01 -4.467120E-01 1.054210E-01 1.464850E-01
3.610318E+00 1.466000E-02 8.328900E-02 1.601200E-01 -4.618700E-02 3.025500E-02
1.697047E+00 -4.140000E-04 -5.811000E-03 7.213240E-01 -2.220020E-01 -9.422380E-01
7.435320E-01 5.000000E-06 -5.400000E-05 3.823570E-01 -2.286240E-01 3.006350E-01
1.583440E-01 -2.800000E-05 -4.680000E-04 1.818800E-02 2.913320E-01 1.741418E+00
7.503600E-02 2.900000E-05 3.890000E-04 -6.415000E-03 5.630580E-01 -8.549780E-01
Co S
3.309100E-02 1.0000000
Co P
1.926778E+04 1.300000E-04 -4.600000E-05 -1.000000E-05 1.600000E-05
4.560986E+03 5.820000E-04 -2.080000E-04 -4.600000E-05 7.200000E-05
1.481436E+03 2.648000E-03 -9.470000E-04 -2.090000E-04 3.260000E-04
5.668671E+02 1.038100E-02 -3.738000E-03 -8.250000E-04 1.298000E-03
2.404910E+02 3.496300E-02 -1.275000E-02 -2.817000E-03 4.392000E-03
1.096105E+02 9.722900E-02 -3.644700E-02 -8.068000E-03 1.270000E-02
5.259491E+01 2.112480E-01 -8.223500E-02 -1.826800E-02 2.842400E-02
2.608361E+01 3.338520E-01 -1.369990E-01 -3.058600E-02 4.853300E-02
1.326143E+01 3.297510E-01 -1.371210E-01 -3.088300E-02 4.775200E-02
6.799778E+00 1.522940E-01 3.932100E-02 1.230300E-02 -1.665200E-02
3.393414E+00 2.026500E-02 3.412260E-01 9.043100E-02 -1.536670E-01
1.648766E+00 -2.285000E-03 4.536340E-01 1.308200E-01 -2.056630E-01
7.762820E-01 -1.811000E-03 2.761140E-01 6.921100E-02 -7.218000E-02
2.972090E-01 -2.960000E-04 4.366500E-02 -2.248820E-01 4.831410E-01
1.133520E-01 2.800000E-05 -3.070000E-03 -5.696560E-01 5.994720E-01
Co P
4.151000E-02 1.0000000
Co D
1.283920E+02 3.505000E-03 -4.065000E-03
3.789380E+01 2.558300E-02 -2.972900E-02
1.387980E+01 9.908400E-02 -1.184660E-01
5.625440E+00 2.391390E-01 -2.897200E-01
2.335390E+00 3.561510E-01 -3.203480E-01
9.351920E-01 3.604140E-01 8.568000E-02
3.469530E-01 2.392120E-01 5.591230E-01
Co D
1.117230E-01 1.0000000
Co F
3.772400E+00 4.239660E-01
9.170000E-01 7.684290E-01
end
basis "Ni_cc-pVDZ-DK" SPHERICAL
Ni S
5.045991E+06 1.570000E-04 -7.100000E-05 1.900000E-05 -4.000000E-06 -8.000000E-06
7.556142E+05 4.530000E-04 -2.060000E-04 5.400000E-05 -1.100000E-05 -2.300000E-05
1.719568E+05 1.237000E-03 -5.620000E-04 1.480000E-04 -3.100000E-05 -6.200000E-05
4.870479E+04 3.165000E-03 -1.442000E-03 3.810000E-04 -8.100000E-05 -1.630000E-04
1.588841E+04 8.095000E-03 -3.706000E-03 9.810000E-04 -2.080000E-04 -4.080000E-04
5.735123E+03 2.080400E-02 -9.611000E-03 2.559000E-03 -5.430000E-04 -1.112000E-03
2.236137E+03 5.253400E-02 -2.473600E-02 6.641000E-03 -1.408000E-03 -2.709000E-03
9.266468E+02 1.221290E-01 -5.990300E-02 1.646000E-02 -3.493000E-03 -7.309000E-03
4.031743E+02 2.376390E-01 -1.273860E-01 3.641900E-02 -7.733000E-03 -1.446500E-02
1.823476E+02 3.303120E-01 -2.141810E-01 6.673200E-02 -1.422300E-02 -3.118200E-02
8.454885E+01 2.459140E-01 -2.183240E-01 7.573900E-02 -1.618100E-02 -2.583500E-02
3.839634E+01 7.227600E-02 5.259800E-02 -2.751000E-02 5.841000E-03 -5.347000E-03
1.845859E+01 6.351200E-02 5.249320E-01 -3.190460E-01 7.157900E-02 1.860150E-01
8.863548E+00 6.188400E-02 4.880070E-01 -4.449190E-01 1.037370E-01 1.546580E-01
3.916227E+00 9.400000E-03 8.248400E-02 1.724220E-01 -4.831500E-02 1.149700E-02
1.838870E+00 -2.190000E-04 -6.795000E-03 7.155720E-01 -2.193040E-01 -9.445660E-01
8.043620E-01 -7.900000E-05 -6.430000E-04 3.791720E-01 -2.208170E-01 3.343100E-01
1.697970E-01 -5.000000E-06 -4.920000E-04 1.993600E-02 2.869700E-01 1.641871E+00
7.930600E-02 3.000000E-06 3.540000E-04 -7.476000E-03 5.599800E-01 -7.399980E-01
Ni S
3.467700E-02 1.0000000
Ni P
2.102792E+04 1.350000E-04 -4.800000E-05 1.000000E-05 2.000000E-05
4.977560E+03 5.920000E-04 -2.120000E-04 4.300000E-05 8.800000E-05
1.616740E+03 2.656000E-03 -9.520000E-04 1.930000E-04 3.950000E-04
6.186718E+02 1.033700E-02 -3.733000E-03 7.600000E-04 1.556000E-03
2.625183E+02 3.475200E-02 -1.270700E-02 2.582000E-03 5.282000E-03
1.196907E+02 9.670400E-02 -3.637100E-02 7.428000E-03 1.521300E-02
5.746585E+01 2.106590E-01 -8.228200E-02 1.679800E-02 3.437300E-02
2.852829E+01 3.338280E-01 -1.376490E-01 2.839500E-02 5.843400E-02
1.452148E+01 3.302200E-01 -1.371660E-01 2.816200E-02 5.896900E-02
7.453850E+00 1.528010E-01 4.028700E-02 -1.114600E-02 -2.293700E-02
3.723553E+00 2.014900E-02 3.422120E-01 -8.334900E-02 -1.978840E-01
1.809813E+00 -2.709000E-03 4.496570E-01 -1.160880E-01 -2.473250E-01
8.513360E-01 -2.110000E-03 2.777700E-01 -7.006000E-02 9.569000E-03
3.234058E-01 -3.520000E-04 4.641500E-02 1.995030E-01 5.450030E-01
1.190210E-01 3.600000E-05 -2.949000E-03 5.660100E-01 5.235180E-01
Ni P
4.216200E-02 1.0000000
Ni D
1.425904E+02 3.389000E-03 -3.527000E-03
4.210219E+01 2.492800E-02 -2.594700E-02
1.546337E+01 9.705600E-02 -1.036600E-01
6.283810E+00 2.338120E-01 -2.523870E-01
2.614170E+00 3.466580E-01 -2.967270E-01
1.048020E+00 3.517990E-01 -5.790000E-04
3.886520E-01 2.521850E-01 4.403890E-01
Ni D
1.246640E-01 1.0000000
Ni F
4.345500E+00 4.174290E-01
1.068000E+00 7.714830E-01
end
basis "Cu_cc-pVDZ-DK" SPHERICAL
Cu S
5.430321E+06 1.580000E-04 -8.900000E-05 2.000000E-05 -4.000000E-06 -8.000000E-06
8.131665E+05 4.520000E-04 -2.550000E-04 5.700000E-05 -1.200000E-05 -2.200000E-05
1.850544E+05 1.229000E-03 -6.940000E-04 1.560000E-04 -3.200000E-05 -5.900000E-05
5.241466E+04 3.120000E-03 -1.766000E-03 3.990000E-04 -8.200000E-05 -1.520000E-04
1.709868E+04 7.912000E-03 -4.498000E-03 1.019000E-03 -2.080000E-04 -3.780000E-04
6.171994E+03 2.014200E-02 -1.154500E-02 2.636000E-03 -5.390000E-04 -1.018000E-03
2.406481E+03 5.046200E-02 -2.941800E-02 6.792000E-03 -1.388000E-03 -2.473000E-03
9.972584E+02 1.166160E-01 -7.051700E-02 1.677200E-02 -3.430000E-03 -6.614000E-03
4.339289E+02 2.255430E-01 -1.477880E-01 3.702400E-02 -7.579000E-03 -1.315200E-02
1.962869E+02 3.101520E-01 -2.423800E-01 6.783200E-02 -1.393400E-02 -2.808300E-02
9.104280E+01 2.261390E-01 -2.390600E-01 7.676800E-02 -1.582500E-02 -2.366100E-02
4.138425E+01 7.699200E-02 4.769300E-02 -2.858800E-02 5.891000E-03 -3.658000E-03
1.993278E+01 1.087550E-01 5.194670E-01 -3.262330E-01 7.064800E-02 1.674510E-01
9.581891E+00 1.029690E-01 4.781070E-01 -4.451460E-01 1.003460E-01 1.378490E-01
4.234516E+00 1.629900E-02 8.055800E-02 1.815320E-01 -4.946100E-02 1.695000E-03
1.985814E+00 -5.390000E-04 -5.628000E-03 7.219160E-01 -2.136180E-01 -7.988610E-01
8.670830E-01 -2.000000E-06 -7.200000E-05 3.686320E-01 -2.122030E-01 2.036390E-01
1.813390E-01 -3.800000E-05 -4.330000E-04 1.639500E-02 2.812990E-01 1.549691E+00
8.365700E-02 2.600000E-05 3.080000E-04 -5.526000E-03 5.560680E-01 -4.950240E-01
Cu S
3.626700E-02 1.0000000
Cu P
2.276057E+04 1.410000E-04 -5.100000E-05 1.000000E-05 1.900000E-05
5.387679E+03 6.050000E-04 -2.200000E-04 4.300000E-05 8.300000E-05
1.749945E+03 2.684000E-03 -9.770000E-04 1.900000E-04 3.680000E-04
6.696653E+02 1.037000E-02 -3.803000E-03 7.430000E-04 1.447000E-03
2.841948E+02 3.477600E-02 -1.291600E-02 2.515000E-03 4.866000E-03
1.296077E+02 9.672600E-02 -3.695200E-02 7.246000E-03 1.412100E-02
6.225415E+01 2.108770E-01 -8.370900E-02 1.637500E-02 3.164000E-02
3.092964E+01 3.341900E-01 -1.400770E-01 2.778100E-02 5.456700E-02
1.575827E+01 3.295570E-01 -1.384230E-01 2.712000E-02 5.304500E-02
8.094211E+00 1.519250E-01 4.348600E-02 -1.122600E-02 -1.994600E-02
4.046921E+00 2.050700E-02 3.460780E-01 -8.147400E-02 -1.835090E-01
1.967869E+00 -1.966000E-03 4.512300E-01 -1.106180E-01 -2.173260E-01
9.252950E-01 -1.631000E-03 2.726370E-01 -6.866900E-02 -2.821700E-02
3.510930E-01 -2.570000E-04 4.246400E-02 1.921350E-01 5.289300E-01
1.267990E-01 2.500000E-05 -2.769000E-03 5.631450E-01 5.575620E-01
Cu P
4.416200E-02 1.0000000
Cu D
1.776850E+02 2.709000E-03 -3.377000E-03
5.254040E+01 2.068500E-02 -2.581900E-02
1.947690E+01 8.362600E-02 -1.072400E-01
8.001460E+00 2.129230E-01 -2.805410E-01
3.398920E+00 3.355660E-01 -3.487320E-01
1.405380E+00 3.581080E-01 2.160900E-02
5.453300E-01 2.664410E-01 4.916130E-01
Cu D
1.881100E-01 1.0000000
Cu F
5.028600E+00 4.242800E-01
1.259400E+00 7.630250E-01
end
basis "Zn_cc-pVDZ-DK" SPHERICAL
Zn S
5.820021E+06 1.810000E-04 -5.700000E-05 2.200000E-05 4.000000E-06 -1.200000E-05
8.715234E+05 5.170000E-04 -1.630000E-04 6.200000E-05 1.300000E-05 -3.400000E-05
1.983350E+05 1.398000E-03 -4.420000E-04 1.680000E-04 3.400000E-05 -9.200000E-05
5.617631E+04 3.527000E-03 -1.119000E-03 4.250000E-04 8.600000E-05 -2.360000E-04
1.832582E+04 8.875000E-03 -2.835000E-03 1.075000E-03 2.180000E-04 -5.790000E-04
6.614955E+03 2.241900E-02 -7.251000E-03 2.759000E-03 5.590000E-04 -1.567000E-03
2.579199E+03 5.587300E-02 -1.853100E-02 7.058000E-03 1.429000E-03 -3.711000E-03
1.068849E+03 1.290790E-01 -4.514100E-02 1.735900E-02 3.527000E-03 -1.013700E-02
4.651045E+02 2.514150E-01 -9.830600E-02 3.819600E-02 7.743000E-03 -1.944100E-02
2.104130E+02 3.533410E-01 -1.733870E-01 6.986600E-02 1.430600E-02 -4.350900E-02
9.761629E+01 2.703150E-01 -1.868340E-01 7.856900E-02 1.600200E-02 -3.289700E-02
4.438020E+01 6.522200E-02 6.522900E-02 -3.047700E-02 -5.993000E-03 -1.165400E-02
2.142308E+01 -1.233000E-03 5.320160E-01 -3.364460E-01 -7.373400E-02 2.749530E-01
1.030891E+01 1.795000E-03 4.835280E-01 -4.468440E-01 -9.999000E-02 1.925200E-01
4.553645E+00 -8.220000E-04 8.157300E-02 1.925050E-01 5.031900E-02 -3.356800E-02
2.132821E+00 3.480000E-04 -1.695000E-03 7.303950E-01 2.265840E-01 -1.373744E+00
9.296970E-01 -1.310000E-04 1.829000E-03 3.557030E-01 2.085750E-01 8.944720E-01
1.921470E-01 4.400000E-05 -3.330000E-04 1.169800E-02 -3.426590E-01 1.652740E+00
8.759500E-02 -3.400000E-05 2.590000E-04 -5.135000E-03 -5.537360E-01 -1.422437E+00
Zn S
3.770200E-02 1.0000000
Zn P
2.441198E+04 1.480000E-04 -5.600000E-05 1.000000E-05 1.800000E-05
5.778518E+03 6.240000E-04 -2.340000E-04 4.300000E-05 7.500000E-05
1.876862E+03 2.734000E-03 -1.030000E-03 1.900000E-04 3.250000E-04
7.182361E+02 1.048400E-02 -3.978000E-03 7.360000E-04 1.280000E-03
3.048327E+02 3.505300E-02 -1.347200E-02 2.484000E-03 4.243000E-03
1.390453E+02 9.733000E-02 -3.846600E-02 7.154000E-03 1.244600E-02
6.680417E+01 2.119030E-01 -8.702400E-02 1.613800E-02 2.746400E-02
3.320699E+01 3.346760E-01 -1.450960E-01 2.735100E-02 4.819100E-02
1.692816E+01 3.270750E-01 -1.409790E-01 2.612600E-02 4.394600E-02
8.696229E+00 1.493830E-01 4.872900E-02 -1.204900E-02 -1.632500E-02
4.350510E+00 2.238700E-02 3.525240E-01 -8.031200E-02 -1.593140E-01
2.116523E+00 1.556000E-03 4.523900E-01 -1.062960E-01 -1.756920E-01
9.953870E-01 4.640000E-04 2.638190E-01 -6.556100E-02 -7.478100E-02
3.756390E-01 6.300000E-05 3.756800E-02 1.890660E-01 4.845400E-01
1.338850E-01 -1.000000E-06 -2.473000E-03 5.603730E-01 6.147430E-01
Zn P
4.602300E-02 1.0000000
Zn D
2.109473E+02 2.353000E-03 3.289000E-03
6.239151E+01 1.838400E-02 2.582700E-02
2.326482E+01 7.627300E-02 1.099330E-01
9.623342E+00 2.008410E-01 3.017170E-01
4.139418E+00 3.289980E-01 3.873400E-01
1.744079E+00 3.618560E-01 -5.039100E-02
6.953250E-01 2.736090E-01 -5.385100E-01
Zn D
2.487240E-01 1.0000000
Zn F
5.734400E+00 4.311320E-01
1.461500E+00 7.546420E-01
end
basis "Ga_cc-pVDZ-DK" SPHERICAL
Ga S
485130.0000000 0.0013097 -0.0004160 0.0001593 -0.0000373
72719.0000000 0.0042304 -0.0013449 0.0005160 -0.0001210
16552.0000000 0.0135763 -0.0043931 0.0016807 -0.0003938
4687.8000000 0.0420738 -0.0136663 0.0052800 -0.0012403
1529.1000000 0.1209279 -0.0422161 0.0162205 -0.0038013
551.8100000 0.2811356 -0.1060421 0.0420676 -0.0099195
215.1800000 0.4145769 -0.2173004 0.0870166 -0.0204949
88.1740000 0.2627881 -0.1557063 0.0713209 -0.0171910
27.1540000 0.0267308 0.5087565 -0.3166603 0.0794842
11.5030000 -0.0059120 0.6055109 -0.5016645 0.1308055
3.3018000 0.0019289 0.0630324 0.6231687 -0.2053080
1.3314000 -0.0008685 -0.0111518 0.6387462 -0.3400769
0.1931600 0.0002129 0.0025222 0.0241123 0.6684935
Ga S
0.0708950 1.0000000
Ga P
3248.6000000 0.0023193 -0.0008874 0.0001465
769.9700000 0.0145804 -0.0056024 0.0009118
248.2000000 0.0671577 -0.0265035 0.0044053
93.3640000 0.2108447 -0.0863366 0.0140793
38.2510000 0.4100132 -0.1810175 0.0307873
16.4220000 0.3869628 -0.1540846 0.0234476
6.7918000 0.1003698 0.2426971 -0.0438040
2.8336000 -0.0007023 0.5825372 -0.1293398
1.1062000 0.0020240 0.3291624 -0.0452572
0.2225000 -0.0003111 0.0166177 0.4589807
Ga P
0.0617720 1.0000000
Ga D
65.3370000 0.0276056
18.4970000 0.1504624
6.3150000 0.3718798
2.1635000 0.4767142
0.6667500 0.2888317
Ga D
0.1884000 1.0000000
end
basis "Ge_cc-pVDZ-DK" SPHERICAL
Ge S
521800.0000000 0.0013545 -0.0004324 0.0001673 -0.0000431
78214.0000000 0.0043368 -0.0013859 0.0005371 -0.0001385
17803.0000000 0.0137737 -0.0044796 0.0017323 -0.0004464
5041.9000000 0.0422244 -0.0137917 0.0053821 -0.0013896
1644.5000000 0.1205387 -0.0422959 0.0164333 -0.0042377
593.4300000 0.2797639 -0.1060358 0.0424735 -0.0110050
231.3600000 0.4140442 -0.2174391 0.0881323 -0.0228633
94.7620000 0.2647524 -0.1574393 0.0725513 -0.0191739
29.2740000 0.0274127 0.5053577 -0.3179483 0.0877598
12.4500000 -0.0061635 0.6069460 -0.5102875 0.1476913
3.6463000 0.0020898 0.0661739 0.6035804 -0.2227713
1.5025000 -0.0009682 -0.0119469 0.6585984 -0.3862311
0.2450300 0.0002513 0.0028039 0.0275822 0.6879566
Ge S
0.0915940 1.0000000
Ge P
3568.1000000 0.0022875 -0.0008882 0.0001764
845.7200000 0.0141414 -0.0055198 0.0010808
272.7400000 0.0650543 -0.0260390 0.0052097
102.6800000 0.2054327 -0.0854320 0.0167673
42.1480000 0.4048634 -0.1810507 0.0370935
18.1490000 0.3917531 -0.1615851 0.0297460
7.5934000 0.1076081 0.2271521 -0.0497526
3.1964000 0.0000667 0.5824757 -0.1583429
1.2743000 0.0020508 0.3400258 -0.0576877
0.2825800 -0.0003542 0.0185783 0.5113819
Ge P
0.0840900 1.0000000
Ge D
74.7620000 0.0260609
21.3020000 0.1449968
7.3436000 0.3683757
2.5651000 0.4817361
0.8197000 0.2811764
Ge D
0.2470000 1.0000000
end
basis "As_cc-pVDZ-DK" SPHERICAL
As S
559583.7900000 0.0014013 -0.0004495 0.0001757 -0.0000486
83879.3300000 0.0044486 -0.0014287 0.0005595 -0.0001548
19092.6680000 0.0139886 -0.0045720 0.0017870 -0.0004941
5407.3925000 0.0424243 -0.0139322 0.0054922 -0.0015206
1763.7559000 0.1202641 -0.0424122 0.0166626 -0.0046122
636.4567200 0.2785625 -0.1060837 0.0429136 -0.0119199
248.0884300 0.4134804 -0.2175965 0.0892560 -0.0248770
101.5785100 0.2664488 -0.1588867 0.0737202 -0.0208433
31.4755130 0.0280529 0.5022517 -0.3195868 0.0946246
13.4372820 -0.0064051 0.6081134 -0.5186628 0.1624831
4.0086900 0.0022476 0.0691645 0.5869002 -0.2367604
1.6849290 -0.0010664 -0.0126945 0.6758274 -0.4251399
0.3000190 0.0002872 0.0030317 0.0308451 0.6993766
As S
0.1135870 1.0000000
As P
3886.3564000 0.0022777 -0.0008976 0.0002010
921.2020100 0.0138538 -0.0054919 0.0012134
297.1931900 0.0635719 -0.0258156 0.0058264
111.9750800 0.2015077 -0.0850995 0.0188572
46.0346210 0.4009896 -0.1818059 0.0420328
19.8741940 0.3949007 -0.1674091 0.0349823
8.3860880 0.1131266 0.2171216 -0.0543685
3.5587280 0.0006550 0.5827524 -0.1812394
1.4472820 0.0020826 0.3456714 -0.0677251
0.3477790 -0.0003926 0.0198946 0.5418627
As P
0.1076990 1.0000000
As D
84.4242340 0.0248871
24.1815890 0.1408433
8.4017770 0.3658120
2.9805020 0.4858423
0.9790030 0.2745897
As D
0.3098000 1.0000000
end
basis "Se_cc-pVDZ-DK" SPHERICAL
Se S
598990.0000000 0.0014489 -0.0004669 0.0001844 -0.0000541
89783.0000000 0.0045628 -0.0014725 0.0005825 -0.0001708
20435.0000000 0.0142120 -0.0046673 0.0018435 -0.0005407
5786.9000000 0.0426588 -0.0140832 0.0056076 -0.0016456
1887.3000000 0.1200854 -0.0425586 0.0169028 -0.0049639
680.9700000 0.2775025 -0.1061760 0.0433741 -0.0127666
265.3900000 0.4128957 -0.2177652 0.0903678 -0.0267464
108.6300000 0.2679382 -0.1601056 0.0748254 -0.0223732
33.7600000 0.0286540 0.4994239 -0.3214743 0.1009177
14.4650000 -0.0066351 0.6090549 -0.5267116 0.1765125
4.3890000 0.0024007 0.0719867 0.5726054 -0.2497688
1.8783000 -0.0011618 -0.0133886 0.6909332 -0.4606841
0.3585900 0.0003199 0.0032101 0.0338020 0.7161532
Se S
0.1364900 1.0000000
Se P
4135.6000000 0.0023379 -0.0009348 0.0002272
980.3400000 0.0140264 -0.0056415 0.0013520
316.3500000 0.0640616 -0.0264079 0.0064727
119.2500000 0.2025832 -0.0868539 0.0208788
49.0680000 0.4020159 -0.1852990 0.0466043
21.2120000 0.3934710 -0.1678373 0.0377736
8.9462000 0.1118237 0.2258849 -0.0616710
3.8236000 0.0001976 0.5848647 -0.2031585
1.5883000 0.0021938 0.3333638 -0.0615782
0.4096900 -0.0004502 0.0192013 0.5642068
Se P
0.1245900 1.0000000
Se D
94.4720000 0.0239210
27.1800000 0.1373683
9.5068000 0.3636145
3.4168000 0.4891696
1.1479000 0.2695446
Se D
0.3682000 1.0000000
end
basis "Br_cc-pVDZ-DK" SPHERICAL
Br S
640100.0000000 0.0014975 -0.0004847 0.0001934 -0.0000594
95938.0000000 0.0046790 -0.0015171 0.0006061 -0.0001862
21833.0000000 0.0144418 -0.0047650 0.0019013 -0.0005842
6181.9000000 0.0429115 -0.0142394 0.0057252 -0.0017594
2015.7000000 0.1199662 -0.0427230 0.0171467 -0.0052775
727.1000000 0.2765685 -0.1063034 0.0438439 -0.0135105
283.2800000 0.4123452 -0.2179707 0.0914657 -0.0283958
115.9100000 0.2692454 -0.1611029 0.0758503 -0.0237009
36.1240000 0.0292014 0.4969454 -0.3236072 0.1064098
15.5320000 -0.0068465 0.6097180 -0.5342763 0.1891007
4.7857000 0.0025447 0.0746373 0.5606421 -0.2610726
2.0817000 -0.0012523 -0.0140451 0.7038933 -0.4911557
0.4202800 0.0003501 0.0033594 0.0365738 0.7279374
Br S
0.1606900 1.0000000
Br P
4340.8000000 0.0024399 -0.0009895 0.0002575
1028.9000000 0.0144672 -0.0058989 0.0015143
332.0200000 0.0657058 -0.0274975 0.0072174
125.1600000 0.2066720 -0.0899166 0.0231679
51.5110000 0.4059657 -0.1904809 0.0513547
22.2810000 0.3891806 -0.1646354 0.0394026
9.3417000 0.1065845 0.2467602 -0.0732324
4.0132000 -0.0008911 0.5887509 -0.2244175
1.7002000 0.0023793 0.3087593 -0.0483259
0.4719400 -0.0005441 0.0173588 0.5844251
Br P
0.1442100 1.0000000
Br D
104.8300000 0.0231456
30.2720000 0.1345643
10.6490000 0.3619594
3.8696000 0.4918818
1.3239000 0.2654955
Br D
0.4098000 1.0000000
end
basis "Kr_cc-pVDZ-DK" SPHERICAL
Kr S
681358.8200000 0.0015497 -0.0005039 0.0002029 -0.0000647
102126.4800000 0.0048054 -0.0015653 0.0006313 -0.0002014
23243.7100000 0.0147003 -0.0048726 0.0019633 -0.0006267
6582.0073000 0.0432409 -0.0144213 0.0058529 -0.0018679
2146.4286000 0.1199866 -0.0429384 0.0174067 -0.0055678
774.3378200 0.2757579 -0.1064783 0.0443249 -0.0141811
301.6702000 0.4117081 -0.2181761 0.0925281 -0.0298753
123.4118400 0.2703134 -0.1618461 0.0767653 -0.0248636
38.5675510 0.0297081 0.4948090 -0.3259352 0.1113340
16.6373790 -0.0070466 0.6101302 -0.5413562 0.2005552
5.1987950 0.0026830 0.0770857 0.5506909 -0.2712672
2.2948140 -0.0013394 -0.0146504 0.7150109 -0.5176738
0.4852110 0.0003785 0.0034827 0.0391776 0.7367784
Kr S
0.1862700 1.0000000
Kr P
4474.2699000 0.0026041 -0.0010711 0.0002927
1060.5790000 0.0152953 -0.0063199 0.0017061
342.2081200 0.0689661 -0.0293225 0.0080802
128.9984200 0.2146664 -0.0947917 0.0257088
53.0872220 0.4132312 -0.1978290 0.0560354
22.9594250 0.3806383 -0.1559430 0.0387775
9.5073000 0.0967660 0.2843825 -0.0909353
4.0830550 -0.0024186 0.5954400 -0.2442700
1.7504460 0.0025928 0.2667969 -0.0205985
0.5291900 -0.0006595 0.0123549 0.6037619
Kr P
0.1643690 1.0000000
Kr D
115.5253200 0.0225046
33.4652460 0.1322817
11.8304590 0.3606094
4.3397710 0.4945214
1.5075240 0.2606169
Kr D
0.5030000 1.0000000
end
|