/usr/share/nwchem/libraries/aug-cc-pvdz-dk is in nwchem-data 6.3+r1-1build1.
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1422 1423 1424 1425 1426 1427 1428 1429 1430 1431 1432 1433 1434 1435 1436 1437 1438 1439 1440 1441 1442 1443 1444 1445 1446 1447 | # aug-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)
#
# Elements References
# -------- ---------
# H : T.H. Dunning, Jr. J. Chem. Phys. 90, 1007 (1989).
# He : D.E. Woon and T.H. Dunning, Jr., J. Chem. Phys. 100, 2975 (1994).
# B - F: R.A. Kendall, T.H. Dunning, Jr. and R.J. Harrison, J. Chem. Phys. 96,
# 6796 (1992).
# Al - Cl: D.E. Woon and T.H. Dunning, Jr. J. Chem. Phys. 98, 1358 (1993).
# Sc - Zn: N.B. Balabanov and K.A. Peterson, J. Chem. Phys. 123, 064107 (2005)
# N.B. Balabanov and K.A. Peterson, J. Chem. Phys. 125, 074110 (2006)
#
basis "H_aug-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 S
0.0297400 1.0000000
H P
0.7270000 1.0000000
H P
0.1410000 1.0000000
end
basis "He_aug-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 S
0.0725500 1.0000000
He P
1.2750000 1.0000000
He P
0.2473000 1.0000000
end
basis "Li_aug-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 S
0.0086400 1.0000000
Li P
1.5340000 0.0227857
0.2749000 0.1391025
0.0736200 0.5003752
Li P
0.0240300 1.0000000
Li P
0.0057900 1.0000000
Li D
0.1239000 1.0000000
Li D
0.0725000 1.0000000
end
basis "Be_aug-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 S
0.0187700 1.0000000
Be P
3.6190000 0.0291050
0.7110000 0.1694665
0.1951000 0.5129691
Be P
0.0601800 1.0000000
Be P
0.0085000 1.0000000
Be D
0.2380000 1.0000000
Be D
0.0740000 1.0000000
end
basis "B_aug-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 S
0.0310500 1.0000000
B P
6.0010000 0.0355071
1.2410000 0.1980586
0.3364000 0.5051304
B P
0.0953800 1.0000000
B P
0.0237800 1.0000000
B D
0.3430000 1.0000000
B D
0.0904000 1.0000000
end
basis "C_aug-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 S
0.0469000 1.0000000
C P
9.4390000 0.0381635
2.0020000 0.2094925
0.5456000 0.5084477
C P
0.1517000 1.0000000
C P
0.0404100 1.0000000
C D
0.5500000 1.0000000
C D
0.1510000 1.0000000
end
basis "N_aug-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 S
0.0612400 1.0000000
N P
13.5500000 0.0400103
2.9170000 0.2172132
0.7973000 0.5101907
N P
0.2185000 1.0000000
N P
0.0561100 1.0000000
N D
0.8170000 1.0000000
N D
0.2300000 1.0000000
end
basis "O_aug-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 S
0.0789600 1.0000000
O P
17.7000000 0.0431553
3.8540000 0.2289863
1.0460000 0.5086083
O P
0.2753000 1.0000000
O P
0.0685600 1.0000000
O D
1.1850000 1.0000000
O D
0.3320000 1.0000000
end
basis "F_aug-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 S
0.0986300 1.0000000
F P
22.6700000 0.0450688
4.9770000 0.2358286
1.3470000 0.5083765
F P
0.3471000 1.0000000
F P
0.0850200 1.0000000
F D
1.6400000 1.0000000
F D
0.4640000 1.0000000
end
basis "Ne_aug-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 S
0.1230000 1.0000000
Ne P
28.3900000 0.0463396
6.2700000 0.2403369
1.6950000 0.5085722
Ne P
0.4317000 1.0000000
Ne P
0.1064000 1.0000000
Ne D
2.2020000 1.0000000
Ne D
0.6310000 1.0000000
end
basis "Na_aug-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 S
0.0072500 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 P
0.0063300 1.0000000
Na D
0.0973000 1.0000000
Na D
0.0468000 1.0000000
end
basis "Mg_aug-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 S
0.0148800 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 P
0.0093500 1.0000000
Mg D
0.1870000 1.0000000
Mg D
0.0595000 1.0000000
end
basis "Al_aug-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 S
0.0231000 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 P
0.0153000 1.0000000
Al D
0.1890000 1.0000000
Al D
0.0535000 1.0000000
end
basis "Si_aug-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 S
0.0332000 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 P
0.0250000 1.0000000
Si D
0.2750000 1.0000000
Si D
0.0823000 1.0000000
end
basis "P_aug-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 S
0.0417000 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 P
0.0343000 1.0000000
P D
0.3730000 1.0000000
P D
0.1130000 1.0000000
end
basis "S_aug-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 S
0.0507000 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 P
0.0399000 1.0000000
S D
0.4790000 1.0000000
S D
0.1520000 1.0000000
end
basis "Cl_aug-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 S
0.0608000 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 P
0.0466000 1.0000000
Cl D
0.6000000 1.0000000
Cl D
0.1960000 1.0000000
end
basis "Ar_aug-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 S
0.0709000 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 P
0.0533000 1.0000000
Ar D
0.7380000 1.0000000
Ar D
0.2400000 1.0000000
end
basis "Sc_aug-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 S
1.110000E-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 P
1.066000E-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 D
1.244000E-02 1.0000000
Sc F
7.126000E-01 3.617450E-01
1.636000E-01 8.218680E-01
Sc F
4.063000E-02 1.0000000
end
basis "Ti_aug-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 S
1.173000E-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 P
1.172000E-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 D
1.712000E-02 1.0000000
Ti F
1.227400E+00 3.581580E-01
2.788000E-01 8.257940E-01
Ti F
8.069000E-02 1.0000000
end
basis "V_aug-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 S
1.232000E-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 P
1.240000E-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 D
2.240000E-02 1.0000000
V F
1.748800E+00 3.900680E-01
4.057000E-01 8.008410E-01
V F
1.281300E-01 1.0000000
end
basis "Cr_aug-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 S
1.247000E-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 P
1.307000E-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 D
2.498000E-02 1.0000000
Cr F
2.221100E+00 4.235450E-01
5.231000E-01 7.741140E-01
Cr F
1.724900E-01 1.0000000
end
basis "Mn_aug-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 S
1.335000E-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 P
1.376000E-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 D
2.853000E-02 1.0000000
Mn F
2.703200E+00 4.267760E-01
6.438000E-01 7.697990E-01
Mn F
2.176400E-01 1.0000000
end
basis "Fe_aug-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 S
1.401000E-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 P
1.401000E-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 D
3.216000E-02 1.0000000
Fe F
3.224300E+00 4.222490E-01
7.758000E-01 7.714680E-01
Fe F
2.672300E-01 1.0000000
end
basis "Co_aug-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 S
1.459000E-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 P
1.520000E-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 D
3.598000E-02 1.0000000
Co F
3.772400E+00 4.239660E-01
9.170000E-01 7.684290E-01
Co F
3.204100E-01 1.0000000
end
basis "Ni_aug-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 S
1.516000E-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 P
1.494000E-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 D
3.999000E-02 1.0000000
Ni F
4.345500E+00 4.174290E-01
1.068000E+00 7.714830E-01
Ni F
3.772500E-01 1.0000000
end
basis "Cu_aug-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 S
1.572000E-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 P
1.538000E-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 D
6.489000E-02 1.0000000
Cu F
5.028600E+00 4.242800E-01
1.259400E+00 7.630250E-01
Cu F
4.516500E-01 1.0000000
end
basis "Zn_aug-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 S
1.623000E-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 P
1.582000E-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 D
8.897000E-02 1.0000000
Zn F
5.734400E+00 4.311320E-01
1.461500E+00 7.546420E-01
Zn F
5.365400E-01 1.0000000
end
basis "Ga_aug-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 S
0.0243480 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 P
0.0151640 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
Ga D
0.0537000 1.0000000
end
basis "Ge_aug-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 S
0.0339610 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 P
0.0239450 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
Ge D
0.0771000 1.0000000
end
basis "As_aug-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 S
0.0411520 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 P
0.0312680 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
As D
0.1078000 1.0000000
end
basis "Se_aug-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 S
0.0487470 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 P
0.0354920 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
Se D
0.1283000 1.0000000
end
basis "Br_aug-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 S
0.0569460 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 P
0.0410490 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
Br D
0.1719000 1.0000000
end
basis "Kr_aug-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 S
0.0651450 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 P
0.0466060 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
Kr D
0.2155000 1.0000000
end
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