/usr/share/nwchem/libraries/cc-pvdzseg-opt 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 | # cc-pVDZ(seg-opt) EMSL Basis Set Exchange Library 3/15/13 10:17 AM
# Elements References
# -------- ----------
# H : T.H. Dunning, Jr. J. Chem. Phys. 90, 1007 (1989).
# He : D.E. Woon and T.H. Dunning, Jr. J. Chem. Phys. 100, 2975 (1994).
# Li - Ne: T.H. Dunning, Jr. J. Chem. Phys. 90, 1007 (1989).
# Na - Mg: D.E. Woon and T.H. Dunning, Jr. (to be published)
# Al - Ar: D.E. Woon and T.H. Dunning, Jr. J. Chem. Phys. 98, 1358 (1993).
#
basis "H_cc-pVDZ(seg-opt)" SPHERICAL
H S
13.0100000 0.0196850
1.9620000 0.1379770
0.4446000 0.4781480
H S
0.1220000 1.0000000
H P
0.7270000 1.0000000
end
basis "He_cc-pVDZ(seg-opt)" SPHERICAL
He S
38.3600000 0.0238090
5.7700000 0.1548910
1.2400000 0.4699870
He S
0.2976000 1.0000000
He P
1.2750000 1.0000000
end
basis "Li_cc-pVDZ(seg-opt)" SPHERICAL
Li S
1469.0000000 0.00076598
220.5000000 0.00589186
50.2600000 0.02967101
14.2400000 0.10918727
4.5810000 0.28286031
1.5800000 0.45353575
0.5640000 0.27634597
Li S
1469.0000000 0.00000105
220.5000000 0.00000813
14.2400000 -0.00042795
4.5810000 -0.00421198
1.5800000 -0.02440057
0.5640000 -0.09295661
0.0734500 0.57664295
Li S
0.0280500 1.0000000
Li P
1.5340000 0.0227840
0.2749000 0.1391070
0.0736200 0.5003750
Li P
0.0240300 1.0000000
Li D
0.1239000 1.0000000
end
basis "Be_cc-pVDZ(seg-opt)" SPHERICAL
Be S
2940.0000000 0.00067999
441.2000000 0.00523636
100.5000000 0.02660600
28.4300000 0.10002032
9.1690000 0.26980370
3.1960000 0.45238388
1.1590000 0.29695962
Be S
2940.0000000 0.00000047
441.2000000 -0.00001527
28.4300000 -0.00115771
9.1690000 -0.00430870
3.1960000 -0.03874725
1.1590000 -0.07985675
0.1811000 0.53305239
Be S
0.0589000 1.0000000
Be P
3.6190000 0.0291110
0.7110000 0.1693650
0.1951000 0.5134580
Be P
0.0601800 1.0000000
Be D
0.2380000 1.0000000
end
basis "B_cc-pVDZ(seg-opt)" SPHERICAL
B S
4570.0000000 0.00069598
685.9000000 0.00535361
156.5000000 0.02713401
44.4700000 0.10142163
14.4800000 0.27219150
5.1310000 0.44969078
1.8980000 0.29205783
B S
4570.0000000 0.00000064
685.9000000 -0.00002301
44.4700000 -0.00157574
14.4800000 -0.00516754
5.1310000 -0.04876714
1.8980000 -0.07327347
0.3329000 0.54239928
B S
0.1043000 1.0000000
B P
6.0010000 0.0354810
1.2410000 0.1980720
0.3364000 0.5052300
B P
0.0953800 1.0000000
B D
0.3430000 1.0000000
end
basis "C_cc-pVDZ(seg-opt)" SPHERICAL
C S
6665.0000000 0.00069199
1000.0000000 0.00532976
228.0000000 0.02707700
64.7100000 0.10176813
21.0600000 0.27490285
7.4950000 0.45009459
2.7970000 0.28693345
C S
6665.0000000 0.00000031
1000.0000000 -0.00002727
64.7100000 -0.00180535
21.0600000 -0.00586561
7.4950000 -0.05513931
2.7970000 -0.06698766
0.5215000 0.54774376
C S
0.1596000 1.0000000
C P
9.4390000 0.0381090
2.0020000 0.2094800
0.5456000 0.5085570
C P
0.1517000 1.0000000
C D
0.5500000 1.0000000
end
basis "N_cc-pVDZ(seg-opt)" SPHERICAL
N S
9046.0000000 0.00070000
1357.0000000 0.00538983
309.3000000 0.02740600
87.7300000 0.10326232
28.5600000 0.27890524
10.2100000 0.45021740
3.8380000 0.27994300
N S
9046.0000000 0.00000005
1357.0000000 -0.00002976
87.7300000 -0.00197900
28.5600000 -0.00651949
10.2100000 -0.06001000
3.8380000 -0.06099753
0.7466000 0.55237875
N S
0.2248000 1.0000000
N P
13.5500000 0.0399190
2.9170000 0.2171690
0.7973000 0.5103190
N P
0.2185000 1.0000000
N D
0.8170000 1.0000000
end
basis "O_cc-pVDZ(seg-opt)" SPHERICAL
O S
11720.0000000 0.00071000
1759.0000000 0.00547087
400.8000000 0.02783700
113.7000000 0.10485851
37.0300000 0.28326043
13.2700000 0.45049379
5.0250000 0.27249427
O S
11720.0000000 -0.00000016
1759.0000000 -0.00003153
113.7000000 -0.00212216
37.0300000 -0.00719768
13.2700000 -0.06438999
5.0250000 -0.05595503
1.0130000 0.56084812
O S
0.3023000 1.0000000
O P
17.7000000 0.0430180
3.8540000 0.2289130
1.0460000 0.5087280
O P
0.2753000 1.0000000
O D
1.1850000 1.0000000
end
basis "F_cc-pVDZ(seg-opt)" SPHERICAL
F S
14710.0000000 0.00072098
2207.0000000 0.00555387
502.8000000 0.02826701
142.6000000 0.10650448
46.4700000 0.28702491
16.7000000 0.45047375
6.3560000 0.26615515
F S
14710.0000000 0.00000067
2207.0000000 -0.00003207
142.6000000 -0.00223302
46.4700000 -0.00778782
16.7000000 -0.06769033
6.3560000 -0.05149203
1.3160000 0.56633730
F S
0.3897000 1.0000000
F P
22.6700000 0.0448780
4.9770000 0.2357180
1.3470000 0.5085210
F P
0.3471000 1.0000000
F D
1.6400000 1.0000000
end
basis "Ne_cc-pVDZ(seg-opt)" SPHERICAL
Ne S
17880.0000000 0.00073800
2683.0000000 0.00567787
611.5000000 0.02888300
173.5000000 0.10860195
56.6400000 0.29112758
20.4200000 0.45018937
7.8100000 0.25926297
Ne S
17880.0000000 0.00000014
2683.0000000 -0.00003283
173.5000000 -0.00234589
56.6400000 -0.00835354
20.4200000 -0.07065480
7.8100000 -0.04685308
1.6530000 0.57056347
Ne S
0.4869000 1.0000000
Ne P
28.3900000 0.0460870
6.2700000 0.2401810
1.6950000 0.5087440
Ne P
0.4317000 1.0000000
Ne D
2.2020000 1.0000000
end
basis "Na_cc-pVDZ(seg-opt)" SPHERICAL
Na S
31700.0000000 0.00045886
4755.0000000 0.00355054
1082.0000000 0.01826123
306.4000000 0.07166500
99.5300000 0.21236896
35.4200000 0.41637322
13.3000000 0.37354636
4.3920000 0.06196505
1.6760000 -0.00943107
Na S
31700.0000000 0.00000401
4755.0000000 0.00003039
1082.0000000 0.00010976
99.5300000 -0.00431975
35.4200000 -0.03224947
13.3000000 -0.09941812
4.3920000 0.10163905
1.6760000 0.60242177
0.5889000 0.44446527
Na S
31700.0000000 0.00000040
4755.0000000 0.00000199
1082.0000000 0.00001631
35.4200000 -0.00164950
13.3000000 -0.00262151
4.3920000 -0.00068742
1.6760000 0.02117447
0.5889000 -0.10839521
0.0564000 0.65862100
Na S
0.0230700 1.0000000
Na P
138.1000000 0.00579641
32.2400000 0.04157380
9.9850000 0.16288148
3.4840000 0.35938759
1.2310000 0.45011908
0.4177000 0.22739592
Na P
32.2400000 0.00009806
9.9850000 -0.00045329
3.4840000 0.00073049
1.2310000 -0.00705157
0.4177000 0.00598898
0.0651300 0.43542385
Na P
0.0205300 1.0000000
Na D
0.0973000 1.0000000
end
basis "Mg_cc-pVDZ(seg-opt)" SPHERICAL
Mg S
47390.0000000 0.00034602
7108.0000000 0.00268076
1618.0000000 0.01383669
458.4000000 0.05517670
149.3000000 0.16966211
53.5900000 0.36471419
20.7000000 0.40690721
8.3840000 0.13508866
2.5420000 0.00460359
Mg S
47390.0000000 0.00000136
7108.0000000 0.00001591
1618.0000000 0.00000860
149.3000000 -0.00396460
53.5900000 -0.02091373
20.7000000 -0.09582575
8.3840000 0.00071991
2.5420000 0.57187043
0.8787000 0.54712861
Mg S
47390.0000000 0.00000012
7108.0000000 0.00000059
1618.0000000 0.00000489
53.5900000 -0.00051306
20.7000000 -0.00084679
8.3840000 -0.00108560
2.5420000 -0.00425157
0.8787000 -0.13285717
0.1077000 0.61081639
Mg S
0.0399900 1.0000000
Mg P
179.9000000 0.00538161
42.1400000 0.03923976
13.1300000 0.15745580
4.6280000 0.35852671
1.6700000 0.45740862
0.5857000 0.21562138
Mg P
42.1400000 0.00015457
13.1300000 -0.00081763
4.6280000 0.00062671
1.6700000 -0.01381894
0.5857000 0.02244408
0.1311000 0.50315482
Mg P
0.0411200 1.0000000
Mg D
0.1870000 1.0000000
end
basis "Al_cc-pVDZ(seg-opt)" SPHERICAL
Al S
64150.0000000 0.00029025
9617.0000000 0.00225066
2189.0000000 0.01164587
620.5000000 0.04673770
202.7000000 0.14629212
73.1500000 0.33025030
28.5500000 0.41568734
11.7700000 0.18918637
3.3000000 0.01269347
Al S
64150.0000000 0.00000065
9617.0000000 0.00001105
2189.0000000 -0.00001350
202.7000000 -0.00344141
73.1500000 -0.01636923
28.5500000 -0.08678011
11.7700000 -0.03317135
3.3000000 0.54511699
1.1730000 0.58609598
Al S
64150.0000000 0.00000001
9617.0000000 0.00000008
2189.0000000 0.00000056
73.1500000 -0.00003832
28.5500000 0.00030889
11.7700000 0.00048521
3.3000000 -0.02221607
1.1730000 -0.16566842
0.1752000 0.62741926
Al S
0.0647300 1.0000000
Al P
258.8000000 0.00406847
60.8900000 0.03067404
19.1400000 0.12918137
6.8810000 0.32079955
2.5740000 0.45442483
0.9572000 0.27406349
Al P
60.8900000 0.00018332
19.1400000 -0.00079100
6.8810000 0.00077609
2.5740000 -0.01493448
0.9572000 0.02456886
0.2099000 0.46752817
Al P
0.0598600 1.0000000
Al D
0.1890000 1.0000000
end
basis "Si_cc-pVDZ(seg-opt)" SPHERICAL
Si S
78860.0000000 0.00027044
11820.0000000 0.00209720
2692.0000000 0.01085056
763.4000000 0.04367540
249.6000000 0.13764321
90.2800000 0.31659682
35.2900000 0.41832281
14.5100000 0.21006896
4.0530000 0.01616802
Si S
78860.0000000 0.00000056
11820.0000000 0.00001000
2692.0000000 -0.00001413
249.6000000 -0.00319895
90.2800000 -0.01530378
35.2900000 -0.08381315
14.5100000 -0.04587236
4.0530000 0.53318276
1.4820000 0.60280876
Si S
78860.0000000 -0.00000006
11820.0000000 -0.00000029
2692.0000000 -0.00000254
90.2800000 0.00032392
35.2900000 0.00142240
14.5100000 0.00252692
4.0530000 -0.03943393
1.4820000 -0.19097057
0.2517000 0.63176312
Si S
0.0924300 1.0000000
Si P
315.9000000 0.00392656
74.4200000 0.02987274
23.4800000 0.12724929
8.4880000 0.32091744
3.2170000 0.45615915
1.2290000 0.26714434
Si P
74.4200000 0.00022839
23.4800000 -0.00101838
8.4880000 0.00069854
3.2170000 -0.01994133
1.2290000 0.03874677
0.2964000 0.51438489
Si P
0.0876800 1.0000000
Si D
0.2750000 1.0000000
end
basis "P_cc-pVDZ(seg-opt)" SPHERICAL
P S
94840.0000000 0.00025551
14220.0000000 0.00198197
3236.0000000 0.01027596
917.1000000 0.04148230
299.5000000 0.13197268
108.1000000 0.30860572
42.1800000 0.42033552
17.2800000 0.22267116
4.8580000 0.01843560
P S
94840.0000000 0.00000052
14220.0000000 0.00000935
3236.0000000 -0.00001322
299.5000000 -0.00302699
108.1000000 -0.01485967
42.1800000 -0.08253968
17.2800000 -0.05388369
4.8580000 0.52627550
1.8180000 0.61345974
P S
94840.0000000 -0.00000012
14220.0000000 -0.00000056
3236.0000000 -0.00000490
108.1000000 0.00061387
42.1800000 0.00239469
17.2800000 0.00453365
4.8580000 -0.05428846
1.8180000 -0.21062296
0.3372000 0.63413384
P S
0.1232000 1.0000000
P P
370.5000000 0.00395005
87.3300000 0.03024177
27.5900000 0.12959237
10.0000000 0.32759326
3.8250000 0.45773868
1.4940000 0.25145405
P P
87.3300000 0.00023855
27.5900000 -0.00123157
10.0000000 0.00002444
3.8250000 -0.02397044
1.4940000 0.05239213
0.3921000 0.54190377
P P
0.1186000 1.0000000
P D
0.3730000 1.0000000
end
basis "S_cc-pVDZ(seg-opt)" SPHERICAL
S S
110800.0000000 0.00024764
16610.0000000 0.00192030
3781.0000000 0.00996188
1071.0000000 0.04029750
349.8000000 0.12859135
126.3000000 0.30341538
49.2600000 0.42107356
20.1600000 0.23051703
5.7200000 0.02023894
S S
110800.0000000 0.00000053
16610.0000000 0.00000917
3781.0000000 -0.00001144
349.8000000 -0.00293236
126.3000000 -0.01471929
49.2600000 -0.08213319
20.1600000 -0.05924688
5.7200000 0.52240927
2.1820000 0.62040624
S S
110800.0000000 -0.00000017
16610.0000000 -0.00000080
3781.0000000 -0.00000698
126.3000000 0.00087289
49.2600000 0.00328668
20.1600000 0.00647190
5.7200000 -0.06792558
2.1820000 -0.22766568
0.4327000 0.64363158
S S
0.1570000 1.0000000
S P
399.7000000 0.00447541
94.1900000 0.03416683
29.7500000 0.14427929
10.7700000 0.35395563
4.1190000 0.45960531
1.6250000 0.20486597
S P
94.1900000 0.00021940
29.7500000 -0.00161895
10.7700000 -0.00152794
4.1190000 -0.02874440
1.6250000 0.08379943
0.4726000 0.56422629
S P
0.1407000 1.0000000
S D
0.4790000 1.0000000
end
basis "Cl_cc-pVDZ(seg-opt)" SPHERICAL
Cl S
127900.0000000 0.00024116
19170.0000000 0.00187099
4363.0000000 0.00970823
1236.0000000 0.03931530
403.6000000 0.12591826
145.7000000 0.29926922
56.8100000 0.42148672
23.2300000 0.23688413
6.6440000 0.02176385
Cl S
127900.0000000 0.00000054
19170.0000000 0.00000901
4363.0000000 -0.00001034
403.6000000 -0.00286515
145.7000000 -0.01463289
56.8100000 -0.08196701
23.2300000 -0.06355507
6.6440000 0.52006699
2.5750000 0.62550094
Cl S
127900.0000000 -0.00000021
19170.0000000 -0.00000099
4363.0000000 -0.00000863
145.7000000 0.00108429
56.8100000 0.00403895
23.2300000 0.00820950
6.6440000 -0.07954097
2.5750000 -0.24098999
0.5371000 0.65003640
Cl S
0.1938000 1.0000000
Cl P
417.6000000 0.00525982
98.3300000 0.03983290
31.0400000 0.16466142
11.1900000 0.38733851
4.2490000 0.45716117
1.6240000 0.15122618
Cl P
98.3300000 0.00009312
31.0400000 -0.00206391
11.1900000 -0.00530809
4.2490000 -0.02851440
1.6240000 0.13085086
0.5322000 0.57993967
Cl P
0.1620000 1.0000000
Cl D
0.6000000 1.0000000
end
basis "Ar_cc-pVDZ(seg-opt)" SPHERICAL
Ar S
145700.0000000 0.00023670
21840.0000000 0.00183528
4972.0000000 0.00952855
1408.0000000 0.03862825
459.7000000 0.12406631
165.9000000 0.29639339
64.6900000 0.42163810
26.4400000 0.24135250
7.6280000 0.02285443
Ar S
145700.0000000 0.00000055
21840.0000000 0.00000895
4972.0000000 -0.00000931
459.7000000 -0.00282479
165.9000000 -0.01464980
64.6900000 -0.08212342
26.4400000 -0.06681687
7.6280000 0.51910850
2.9960000 0.62903561
Ar S
145700.0000000 -0.00000024
21840.0000000 -0.00000115
4972.0000000 -0.00001008
165.9000000 0.00127271
64.6900000 0.00471408
26.4400000 0.00980568
7.6280000 -0.09015393
2.9960000 -0.25267721
0.6504000 0.65773344
Ar S
0.2337000 1.0000000
Ar P
453.7000000 0.00570555
106.8000000 0.04304562
33.7300000 0.17657304
12.1300000 0.40679296
4.5940000 0.45236414
1.6780000 0.12415454
Ar P
106.8000000 -0.00005065
33.7300000 -0.00235499
12.1300000 -0.00917385
4.5940000 -0.02419174
1.6780000 0.17700289
0.5909000 0.58324515
Ar P
0.1852000 1.0000000
Ar D
0.7380000 1.0000000
end
basis "Ga_cc-pVDZ(seg-opt)" SPHERICAL
Ga S
485130.0000000 0.00020678
72719.0000000 0.00160440
16552.0000000 0.00834026
4687.8000000 0.03402480
1529.1000000 0.11125962
551.8100000 0.27591307
215.1800000 0.42421289
88.1740000 0.27709753
27.1540000 0.01065905
11.5030000 -0.02908265
Ga S
485130.0000000 0.00000063
72719.0000000 0.00000846
16552.0000000 -0.00000214
1529.1000000 -0.00250458
551.8100000 -0.01446341
215.1800000 -0.08213158
88.1740000 -0.08896260
27.1540000 0.48992532
11.5030000 0.62520622
3.3018000 0.07954616
Ga S
485130.0000000 -0.00000025
72719.0000000 -0.00000130
16552.0000000 -0.00001128
551.8100000 0.00151327
215.1800000 0.00612946
88.1740000 0.01552180
27.1540000 -0.12608435
11.5030000 -0.30592978
3.3018000 0.60996232
1.3314000 0.67498910
Ga S
485130.0000000 -0.00000003
72719.0000000 -0.00000004
215.1800000 0.00004741
88.1740000 0.00020043
27.1540000 -0.00287514
11.5030000 -0.01056532
3.3018000 0.00573728
1.3314000 -0.14367133
0.1931600 0.63347727
Ga S
0.0708950 1.0000000
Ga P
3248.6000000 0.00152600
769.9700000 0.01274869
248.2000000 0.06337882
93.3640000 0.20661229
38.2510000 0.40944916
16.4220000 0.39197582
6.7918000 0.10123109
2.8336000 -0.00437080
Ga P
769.9700000 -0.00001672
248.2000000 -0.00076320
93.3640000 -0.00578496
38.2510000 -0.02522388
16.4220000 -0.00974159
6.7918000 0.28326138
2.8336000 0.60085232
1.1062000 0.34761176
Ga P
248.2000000 0.00060265
93.3640000 0.00425151
38.2510000 0.02006996
16.4220000 0.00573110
6.7918000 -0.22050780
2.8336000 -0.49022880
1.1062000 -0.26103982
0.2225000 0.43877138
Ga P
0.0617720 1.0000000
Ga D
65.3370000 0.0273825
18.4970000 0.1510805
6.3150000 0.3749217
2.1635000 0.4750799
0.6667500 0.2982750
Ga D
0.1884000 1.0000000
end
basis "Ge_cc-pVDZ(seg-opt)" SPHERICAL
Ge S
521800.0000000 0.00020448
78214.0000000 0.00158649
17803.0000000 0.00824804
5041.9000000 0.03366490
1644.5000000 0.11021530
593.4300000 0.27409028
231.3600000 0.42407512
94.7620000 0.28003820
29.2740000 0.01122808
12.4500000 -0.03010472
Ge S
521800.0000000 0.00000064
78214.0000000 0.00000839
17803.0000000 -0.00000139
1644.5000000 -0.00245922
593.4300000 -0.01435354
231.3600000 -0.08161457
94.7620000 -0.09081304
29.2740000 0.48479993
12.4500000 0.62813023
3.6463000 0.08329049
Ge S
521800.0000000 -0.00000020
78214.0000000 -0.00000120
17803.0000000 -0.00001054
593.4300000 0.00142308
231.3600000 0.00586057
94.7620000 0.01518867
29.2740000 -0.12303736
12.4500000 -0.30938948
3.6463000 0.58986188
1.5025000 0.69880759
Ge S
78214.0000000 0.00000004
17803.0000000 -0.00000002
231.3600000 0.00003864
94.7620000 0.00015367
29.2740000 -0.00202101
12.4500000 -0.00680687
3.6463000 -0.00590719
1.5025000 -0.17404895
0.2450300 0.65845280
Ge S
0.0915940 1.0000000
Ge P
3568.1000000 0.00145910
845.7200000 0.01221771
272.7400000 0.06105335
102.6800000 0.20083798
42.1480000 0.40404301
18.1490000 0.39708099
7.5934000 0.10894125
3.1964000 -0.00352202
Ge P
845.7200000 -0.00002119
272.7400000 -0.00073067
102.6800000 -0.00577069
42.1480000 -0.02495387
18.1490000 -0.01346059
7.5934000 0.27017540
3.1964000 0.60133374
1.2743000 0.35897601
Ge P
272.7400000 0.00057773
102.6800000 0.00417362
42.1480000 0.01995972
18.1490000 0.00816184
7.5934000 -0.21026563
3.1964000 -0.49752649
1.2743000 -0.26794826
0.2825800 0.49290233
Ge P
0.0840900 1.0000000
Ge D
74.7620000 0.0257684
21.3020000 0.1454421
7.3436000 0.3713721
2.5651000 0.4800002
0.8197000 0.2896800
Ge D
0.2470000 1.0000000
end
basis "As_cc-pVDZ(seg-opt)" SPHERICAL
As S
559583.7900000 0.00020238
83879.3300000 0.00157059
19092.6680000 0.00816621
5407.3925000 0.03333990
1763.7559000 0.10926362
636.4567200 0.27242387
248.0884300 0.42391339
101.5785100 0.28272958
31.4755130 0.01179125
13.4372820 -0.03108336
As S
559583.7900000 0.00000058
83879.3300000 0.00000831
19092.6680000 -0.00000058
1763.7559000 -0.00241827
636.4567200 -0.01425654
248.0884300 -0.08114462
101.5785100 -0.09251029
31.4755130 0.47988082
13.4372820 0.63084716
4.0086900 0.08691776
As S
559583.7900000 -0.00000029
83879.3300000 -0.00000110
19092.6680000 -0.00000994
636.4567200 0.00134844
248.0884300 0.00564174
101.5785100 0.01493688
31.4755130 -0.12061760
13.4372820 -0.31326128
4.0086900 0.57263060
1.6849290 0.72048570
As S
559583.7900000 -0.00000004
83879.3300000 -0.00000003
19092.6680000 -0.00000003
248.0884300 0.00002843
101.5785100 0.00008725
31.4755130 -0.00088630
13.4372820 -0.00173240
4.0086900 -0.01919330
1.6849290 -0.20388461
0.3000190 0.67269177
As S
0.1135870 1.0000000
As P
3886.3564000 0.00140970
921.2020100 0.01182783
297.1931900 0.05933225
111.9750800 0.19654567
46.0346210 0.39993798
19.8741940 0.40055899
8.3860880 0.11485915
3.5587280 -0.00291995
As P
921.2020100 -0.00002443
297.1931900 -0.00071193
111.9750800 -0.00578481
46.0346210 -0.02491912
19.8741940 -0.01607503
8.3860880 0.26198036
3.5587280 0.60175036
1.4472820 0.36486889
As P
297.1931900 0.00054703
111.9750800 0.00401614
46.0346210 0.01943080
19.8741940 0.00956198
8.3860880 -0.19816200
3.5587280 -0.48996142
1.4472820 -0.26335171
0.3477790 0.52492249
As P
0.1076990 1.0000000
As D
84.4242340 0.0245288
24.1815890 0.1411340
8.4017770 0.3687579
2.9805020 0.4840626
0.9790030 0.2824434
As D
0.3098000 1.0000000
end
basis "Se_cc-pVDZ(seg-opt)" SPHERICAL
Se S
598990.0000000 0.00020037
89783.0000000 0.00155508
20435.0000000 0.00808718
5786.9000000 0.03303440
1887.3000000 0.10838396
680.9700000 0.27088317
265.3900000 0.42373702
108.6300000 0.28523483
33.7600000 0.01234750
14.4650000 -0.03202156
Se S
598990.0000000 0.00000065
89783.0000000 0.00000824
20435.0000000 0.00000010
1887.3000000 -0.00237986
680.9700000 -0.01416822
265.3900000 -0.08070694
108.6300000 -0.09409034
33.7600000 0.47515340
14.4650000 0.63340054
4.3890000 0.09040949
Se S
598990.0000000 -0.00000024
89783.0000000 -0.00000108
20435.0000000 -0.00000941
680.9700000 0.00128505
265.3900000 0.00545363
108.6300000 0.01474207
33.7600000 -0.11863438
14.4650000 -0.31735988
4.3890000 0.55772291
1.8783000 0.74033257
Se S
598990.0000000 0.00000001
89783.0000000 -0.00000002
265.3900000 0.00001166
108.6300000 0.00000172
33.7600000 0.00048028
14.4650000 0.00446112
4.3890000 -0.03369898
1.8783000 -0.23490751
0.3585900 0.69118740
Se S
0.1364900 1.0000000
Se P
4135.6000000 0.00141270
980.3400000 0.01185894
316.3500000 0.05952014
119.2500000 0.19725865
49.0680000 0.40091317
21.2120000 0.39957073
8.9462000 0.11356740
3.8236000 -0.00376863
Se P
980.3400000 -0.00002473
316.3500000 -0.00074008
119.2500000 -0.00596293
49.0680000 -0.02584544
21.2120000 -0.01523673
8.9462000 0.27114595
3.8236000 0.60591026
1.5883000 0.35300864
Se P
316.3500000 0.00066314
119.2500000 0.00483330
49.0680000 0.02349502
21.2120000 0.01032230
8.9462000 -0.23899971
3.8236000 -0.57716508
1.5883000 -0.28897075
0.4096900 0.54697633
Se P
0.1245900 1.0000000
Se D
94.4720000 0.0234982
27.1800000 0.1375183
9.5068000 0.3664824
3.4168000 0.4874717
1.1479000 0.2765769
Se D
0.3682000 1.0000000
end
basis "Br_cc-pVDZ(seg-opt)" SPHERICAL
Br S
640100.0000000 0.00019838
95938.0000000 0.00153968
21833.0000000 0.00800956
6181.9000000 0.03273410
2015.7000000 0.10753988
727.1000000 0.26944869
283.2800000 0.42359789
115.9100000 0.28757354
36.1240000 0.01290473
15.5320000 -0.03287222
Br S
640100.0000000 0.00000060
95938.0000000 0.00000819
21833.0000000 0.00000072
2015.7000000 -0.00234367
727.1000000 -0.01408378
283.2800000 -0.08030992
115.9100000 -0.09555533
36.1240000 0.47068230
15.5320000 0.63574307
4.7857000 0.09376397
Br S
640100.0000000 -0.00000022
95938.0000000 -0.00000096
21833.0000000 -0.00000900
727.1000000 0.00123299
283.2800000 0.00530903
115.9100000 0.01461534
36.1240000 -0.11713863
15.5320000 -0.32168324
4.7857000 0.54502469
2.0817000 0.75840621
Br S
95938.0000000 -0.00000003
21833.0000000 -0.00000006
283.2800000 -0.00000997
115.9100000 -0.00009772
36.1240000 0.00198148
15.5320000 0.01134409
4.7857000 -0.04834310
2.0817000 -0.26509864
0.4202800 0.70365692
Br S
0.1606900 1.0000000
Br P
4340.8000000 0.00144480
1028.9000000 0.01212894
332.0200000 0.06081376
125.1600000 0.20098299
51.5110000 0.40495197
22.2810000 0.39580374
9.3417000 0.10798737
4.0132000 -0.00565351
Br P
1028.9000000 -0.00002157
332.0200000 -0.00078808
125.1600000 -0.00621423
51.5110000 -0.02728571
22.2810000 -0.01201363
9.3417000 0.29121253
4.0132000 0.61192666
1.7002000 0.32831407
Br P
332.0200000 0.00086954
125.1600000 0.00629949
51.5110000 0.03045731
22.2810000 0.00961498
9.3417000 -0.31709716
4.0132000 -0.71591644
1.7002000 -0.32266662
0.4719400 0.56602889
Br P
0.1442100 1.0000000
Br D
104.8300000 0.0226583
30.2720000 0.1345895
10.6490000 0.3647181
3.8696000 0.4904196
1.3239000 0.2713885
Br D
0.4098000 1.0000000
end
basis "Kr_cc-pVDZ(seg-opt)" SPHERICAL
Kr S
681358.8200000 0.00019688
102126.4800000 0.00152827
23243.7100000 0.00794993
6582.0073000 0.03249380
2146.4286000 0.10681631
774.3378200 0.26813129
301.6702000 0.42338438
123.4118400 0.28969263
38.5675510 0.01343437
16.6373790 -0.03369592
Kr S
681358.8200000 0.00000059
102126.4800000 0.00000812
23243.7100000 0.00000132
2146.4286000 -0.00231296
774.3378200 -0.01401239
301.6702000 -0.07994955
123.4118400 -0.09689230
38.5675510 0.46647562
16.6373790 0.63790941
5.1987950 0.09693623
Kr S
681358.8200000 -0.00000023
102126.4800000 -0.00000095
23243.7100000 -0.00000861
774.3378200 0.00118966
301.6702000 0.00518589
123.4118400 0.01452750
38.5675510 -0.11596363
16.6373790 -0.32609463
5.1987950 0.53427929
2.2948140 0.77502879
Kr S
681358.8200000 0.00000002
102126.4800000 -0.00000003
23243.7100000 0.00000002
301.6702000 -0.00003001
123.4118400 -0.00021239
38.5675510 0.00364803
16.6373790 0.01904864
5.1987950 -0.06358285
2.2948140 -0.29560171
0.4852110 0.71240018
Kr S
0.1862700 1.0000000
Kr P
4474.2699000 0.00151950
1060.5790000 0.01274252
342.2081200 0.06365503
128.9984200 0.20862721
53.0872220 0.41253020
22.9594250 0.38785604
9.5073000 0.09719970
4.0830550 -0.00862026
Kr P
1060.5790000 -0.00001522
342.2081200 -0.00087267
128.9984200 -0.00658322
53.0872220 -0.02939488
22.9594250 -0.00512749
9.5073000 0.32579160
4.0830550 0.61912339
1.7504460 0.28455267
Kr P
342.2081200 0.00138163
128.9984200 0.00986861
53.0872220 0.04695191
22.9594250 0.00442687
9.5073000 -0.51338526
4.0830550 -1.03003074
1.7504460 -0.39341922
0.5291900 0.58486778
Kr P
0.1643690 1.0000000
Kr D
115.5253200 0.0219557
33.4652460 0.1321620
11.8304590 0.3633484
4.3397710 0.4929582
1.5075240 0.2667560
Kr D
0.5030000 1.0000000
end
|