/usr/share/nwchem/libraries/aug-cc-pvqz-dk is in nwchem-data 6.3+r1-1build1.
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The actual contents of the file can be viewed below.
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2222 2223 2224 2225 2226 2227 2228 2229 2230 2231 2232 2233 2234 2235 2236 2237 2238 2239 2240 2241 2242 2243 2244 2245 2246 2247 2248 2249 2250 2251 2252 2253 2254 2255 2256 2257 2258 2259 2260 2261 2262 2263 2264 2265 2266 2267 2268 2269 2270 2271 2272 2273 2274 2275 | # aug-cc-pVQZ-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)
#
basis "H_aug-cc-pVQZ-DK" SPHERICAL
H S
82.6400000 0.0020131
12.4100000 0.0153499
2.8240000 0.0755920
H S
0.7977000 1.0000000
H S
0.2581000 1.0000000
H S
0.0898900 1.0000000
H S
0.0236300 1.0000000
H P
2.2920000 1.0000000
H P
0.8380000 1.0000000
H P
0.2920000 1.0000000
H P
0.0848000 1.0000000
H D
2.0620000 1.0000000
H D
0.6620000 1.0000000
H D
0.1900000 1.0000000
H F
1.3970000 1.0000000
H F
0.3600000 1.0000000
end
basis "He_aug-cc-pVQZ-DK" SPHERICAL
He S
528.5000000 0.0009592
79.3100000 0.0072329
18.0500000 0.0360060
5.0850000 0.1278065
He S
1.6090000 1.0000000
He S
0.5363000 1.0000000
He S
0.1833000 1.0000000
He S
0.0481900 1.0000000
He P
5.9940000 1.0000000
He P
1.7450000 1.0000000
He P
0.5600000 1.0000000
He P
0.1626000 1.0000000
He D
4.2990000 1.0000000
He D
1.2230000 1.0000000
He D
0.3510000 1.0000000
He F
2.6800000 1.0000000
He F
0.6906000 1.0000000
end
basis "Li_aug-cc-pVQZ-DK" SPHERICAL
Li S
6601.0000000 0.0001428 -0.0000223
989.7000000 0.0009372 -0.0001464
225.7000000 0.0047683 -0.0007479
64.2900000 0.0192504 -0.0030295
21.1800000 0.0631135 -0.0101354
7.7240000 0.1632570 -0.0271075
3.0030000 0.3148261 -0.0573626
1.2120000 0.3938785 -0.0939079
0.4930000 0.1968621 -0.1210364
Li S
0.0951500 1.0000000
Li S
0.0479100 1.0000000
Li S
0.0222000 1.0000000
Li S
0.0063600 1.0000000
Li P
6.2500000 0.0033908
1.3700000 0.0193161
0.3672000 0.0791011
Li P
0.1192000 1.0000000
Li P
0.0447400 1.0000000
Li P
0.0179500 1.0000000
Li P
0.0075600 1.0000000
Li D
0.3440000 1.0000000
Li D
0.1530000 1.0000000
Li D
0.0680000 1.0000000
Li D
0.0266000 1.0000000
Li F
0.2460000 1.0000000
Li F
0.1292000 1.0000000
Li F
0.0552000 1.0000000
Li G
0.2380000 1.0000000
Li G
0.1050000 1.0000000
end
basis "Be_aug-cc-pVQZ-DK" SPHERICAL
Be S
14630.0000000 0.0001304 -0.0000237
2191.0000000 0.0007604 -0.0001391
498.2000000 0.0038026 -0.0006922
140.9000000 0.0155612 -0.0028756
45.8600000 0.0529953 -0.0098388
16.4700000 0.1458045 -0.0286430
6.3190000 0.3027037 -0.0637779
2.5350000 0.4048329 -0.1172570
1.0350000 0.2222552 -0.1210701
Be S
0.2528000 1.0000000
Be S
0.1052000 1.0000000
Be S
0.0426100 1.0000000
Be S
0.0143900 1.0000000
Be P
14.0300000 0.0041084
3.1680000 0.0256337
0.9024000 0.1037812
Be P
0.3036000 1.0000000
Be P
0.1130000 1.0000000
Be P
0.0428600 1.0000000
Be P
0.0065000 1.0000000
Be D
1.0720000 1.0000000
Be D
0.4410000 1.0000000
Be D
0.1811000 1.0000000
Be D
0.0554000 1.0000000
Be F
0.4810000 1.0000000
Be F
0.2550000 1.0000000
Be F
0.0930000 1.0000000
Be G
0.4150000 1.0000000
Be G
0.1834000 1.0000000
end
basis "B_aug-cc-pVQZ-DK" SPHERICAL
B S
23870.0000000 0.0001428 -0.0000288
3575.0000000 0.0007616 -0.0001545
812.8000000 0.0037058 -0.0007473
229.7000000 0.0150963 -0.0030957
74.6900000 0.0516294 -0.0106287
26.8100000 0.1434860 -0.0314278
10.3200000 0.3009872 -0.0710579
4.1780000 0.4033443 -0.1321386
1.7270000 0.2251446 -0.1228547
B S
0.4704000 1.0000000
B S
0.1896000 1.0000000
B S
0.0739400 1.0000000
B S
0.0272100 1.0000000
B P
22.2600000 0.0051124
5.0580000 0.0332200
1.4870000 0.1323136
B P
0.5071000 1.0000000
B P
0.1812000 1.0000000
B P
0.0646300 1.0000000
B P
0.0187800 1.0000000
B D
1.1100000 1.0000000
B D
0.4020000 1.0000000
B D
0.1450000 1.0000000
B D
0.0466000 1.0000000
B F
0.8820000 1.0000000
B F
0.3110000 1.0000000
B F
0.1130000 1.0000000
B G
0.6730000 1.0000000
B G
0.2730000 1.0000000
end
basis "C_aug-cc-pVQZ-DK" SPHERICAL
C S
33980.0000000 0.0001631 -0.0000347
5089.0000000 0.0008131 -0.0001740
1157.0000000 0.0038480 -0.0008193
326.6000000 0.0155770 -0.0033743
106.1000000 0.0532169 -0.0115871
38.1100000 0.1473186 -0.0342621
14.7500000 0.3057064 -0.0772516
6.0350000 0.3990689 -0.1415421
2.5300000 0.2167636 -0.1176683
C S
0.7355000 1.0000000
C S
0.2905000 1.0000000
C S
0.1111000 1.0000000
C S
0.0414500 1.0000000
C P
34.5100000 0.0054084
7.9150000 0.0361681
2.3680000 0.1425195
C P
0.8132000 1.0000000
C P
0.2890000 1.0000000
C P
0.1007000 1.0000000
C P
0.0321800 1.0000000
C D
1.8480000 1.0000000
C D
0.6490000 1.0000000
C D
0.2280000 1.0000000
C D
0.0766000 1.0000000
C F
1.4190000 1.0000000
C F
0.4850000 1.0000000
C F
0.1870000 1.0000000
C G
1.0110000 1.0000000
C G
0.4240000 1.0000000
end
basis "N_aug-cc-pVQZ-DK" SPHERICAL
N S
45840.0000000 0.0001837 -0.0000405
6868.0000000 0.0008652 -0.0001916
1563.0000000 0.0039619 -0.0008729
442.4000000 0.0158295 -0.0035503
144.3000000 0.0535430 -0.0120742
52.1800000 0.1471714 -0.0355377
20.3400000 0.3047729 -0.0801985
8.3810000 0.3973010 -0.1467880
3.5290000 0.2172331 -0.1158517
N S
1.0540000 1.0000000
N S
0.4118000 1.0000000
N S
0.1552000 1.0000000
N S
0.0546400 1.0000000
N P
49.3300000 0.0055788
11.3700000 0.0380245
3.4350000 0.1490854
N P
1.1820000 1.0000000
N P
0.4173000 1.0000000
N P
0.1428000 1.0000000
N P
0.0440200 1.0000000
N D
2.8370000 1.0000000
N D
0.9680000 1.0000000
N D
0.3350000 1.0000000
N D
0.1110000 1.0000000
N F
2.0270000 1.0000000
N F
0.6850000 1.0000000
N F
0.2450000 1.0000000
N G
1.4270000 1.0000000
N G
0.5590000 1.0000000
end
basis "O_aug-cc-pVQZ-DK" SPHERICAL
O S
61420.0000000 0.0001989 -0.0000452
9199.0000000 0.0008884 -0.0002026
2091.0000000 0.0039425 -0.0008948
590.9000000 0.0156072 -0.0036058
192.3000000 0.0529461 -0.0123033
69.3200000 0.1464382 -0.0364684
26.9700000 0.3054148 -0.0831671
11.1000000 0.3979979 -0.1521740
4.6820000 0.2164354 -0.1146271
O S
1.4280000 1.0000000
O S
0.5547000 1.0000000
O S
0.2067000 1.0000000
O S
0.0695900 1.0000000
O P
63.4200000 0.0061107
14.6600000 0.0418957
4.4590000 0.1612329
O P
1.5310000 1.0000000
O P
0.5302000 1.0000000
O P
0.1750000 1.0000000
O P
0.0534800 1.0000000
O D
3.7750000 1.0000000
O D
1.3000000 1.0000000
O D
0.4440000 1.0000000
O D
0.1540000 1.0000000
O F
2.6660000 1.0000000
O F
0.8590000 1.0000000
O F
0.3240000 1.0000000
O G
1.8460000 1.0000000
O G
0.7140000 1.0000000
end
basis "F_aug-cc-pVQZ-DK" SPHERICAL
F S
74530.0000000 0.0002270 -0.0000526
11170.0000000 0.0009782 -0.0002277
2543.0000000 0.0042187 -0.0009777
721.0000000 0.0164262 -0.0038762
235.9000000 0.0549597 -0.0130575
85.6000000 0.1501715 -0.0383358
33.5500000 0.3084373 -0.0864713
13.9300000 0.3941862 -0.1559566
5.9150000 0.2103451 -0.1099779
F S
1.8430000 1.0000000
F S
0.7124000 1.0000000
F S
0.2637000 1.0000000
F S
0.0859400 1.0000000
F P
80.3900000 0.0064367
18.6300000 0.0443407
5.6940000 0.1686436
F P
1.9530000 1.0000000
F P
0.6702000 1.0000000
F P
0.2166000 1.0000000
F P
0.0656800 1.0000000
F D
5.0140000 1.0000000
F D
1.7250000 1.0000000
F D
0.5860000 1.0000000
F D
0.2070000 1.0000000
F F
3.5620000 1.0000000
F F
1.1480000 1.0000000
F F
0.4600000 1.0000000
F G
2.3760000 1.0000000
F G
0.9240000 1.0000000
end
basis "Ne_aug-cc-pVQZ-DK" SPHERICAL
Ne S
99920.0000000 0.0002309 -0.0000543
14960.0000000 0.0009487 -0.0002242
3399.0000000 0.0039528 -0.0009299
958.9000000 0.0152737 -0.0036578
311.2000000 0.0517892 -0.0124756
111.7000000 0.1445869 -0.0373656
43.3200000 0.3048408 -0.0864225
17.8000000 0.3992901 -0.1585073
7.5030000 0.2177599 -0.1131074
Ne S
2.3370000 1.0000000
Ne S
0.9001000 1.0000000
Ne S
0.3301000 1.0000000
Ne S
0.1054000 1.0000000
Ne P
99.6800000 0.0066835
23.1500000 0.0461632
7.1080000 0.1735949
Ne P
2.4410000 1.0000000
Ne P
0.8339000 1.0000000
Ne P
0.2662000 1.0000000
Ne P
0.0817800 1.0000000
Ne D
6.4710000 1.0000000
Ne D
2.2130000 1.0000000
Ne D
0.7470000 1.0000000
Ne D
0.2730000 1.0000000
Ne F
4.6570000 1.0000000
Ne F
1.5240000 1.0000000
Ne F
0.6890000 1.0000000
Ne G
2.9830000 1.0000000
Ne G
1.2240000 1.0000000
end
basis "Na_aug-cc-pVQZ-DK" SPHERICAL
Na S
1224000.0000000 0.0000384 -0.0000094 0.0000014
183200.0000000 0.0001214 -0.0000297 0.0000045
41700.0000000 0.0003735 -0.0000916 0.0000138
11810.0000000 0.0011226 -0.0002753 0.0000414
3853.0000000 0.0034243 -0.0008427 0.0001269
1391.0000000 0.0102715 -0.0025382 0.0003813
542.5000000 0.0289918 -0.0072706 0.0010962
224.9000000 0.0741036 -0.0190949 0.0028743
97.9300000 0.1636649 -0.0450056 0.0068266
44.3100000 0.2887998 -0.0901063 0.0137060
20.6500000 0.3459070 -0.1429400 0.0222733
9.7290000 0.2058713 -0.1232733 0.0194615
4.2280000 0.0325950 0.1016495 -0.0171479
1.9690000 -0.0006392 0.4178921 -0.0774282
0.8890000 0.0014474 0.4740231 -0.1139147
0.3964000 -0.0001751 0.1619561 -0.1380056
Na S
0.0699300 1.0000000
Na S
0.0328900 1.0000000
Na S
0.0161200 1.0000000
Na S
0.0050300 1.0000000
Na P
413.4000000 0.0009678 -0.0000961
97.9800000 0.0075358 -0.0007513
31.3700000 0.0359650 -0.0035957
11.6200000 0.1187550 -0.0120397
4.6710000 0.2614638 -0.0267252
1.9180000 0.3782233 -0.0392593
0.7775000 0.3344927 -0.0375978
0.3013000 0.1267953 -0.0433062
0.2275000 -0.0146216 0.0518049
Na P
0.0752700 1.0000000
Na P
0.0312600 1.0000000
Na P
0.0134200 1.0000000
Na P
0.0077200 1.0000000
Na D
0.1538000 1.0000000
Na D
0.0865000 1.0000000
Na D
0.0487000 1.0000000
Na D
0.0210000 1.0000000
Na F
0.1912000 1.0000000
Na F
0.1036000 1.0000000
Na F
0.0453000 1.0000000
Na G
0.1722000 1.0000000
Na G
0.0866000 1.0000000
end
basis "Mg_aug-cc-pVQZ-DK" SPHERICAL
Mg S
327600.0000000 0.0001374 -0.0000349 0.0000067
49050.0000000 0.0004833 -0.0001225 0.0000236
11150.0000000 0.0017106 -0.0004355 0.0000839
3152.0000000 0.0059767 -0.0015201 0.0002930
1025.0000000 0.0199746 -0.0051629 0.0009960
368.8000000 0.0599650 -0.0157370 0.0030394
143.2000000 0.1525833 -0.0428686 0.0083179
58.9600000 0.3010112 -0.0945231 0.0184823
25.4000000 0.3799765 -0.1634933 0.0327037
11.1500000 0.2123223 -0.1230493 0.0253174
4.0040000 0.0229431 0.2381350 -0.0540287
1.7010000 -0.0022859 0.5772301 -0.1574594
0.7060000 0.0012788 0.3329505 -0.2052544
Mg S
0.1410000 1.0000000
Mg S
0.0680800 1.0000000
Mg S
0.0306300 1.0000000
Mg S
0.0123900 1.0000000
Mg P
539.6000000 0.0009048 -0.0001429
127.9000000 0.0070359 -0.0011146
41.0200000 0.0340630 -0.0054224
15.2500000 0.1147194 -0.0185437
6.1660000 0.2596377 -0.0426194
2.5610000 0.3849025 -0.0644771
1.0600000 0.3351348 -0.0626349
0.4176000 0.1105931 -0.0244757
0.2690000 -0.0120673 0.1040184
Mg P
0.1223000 1.0000000
Mg P
0.0547600 1.0000000
Mg P
0.0238800 1.0000000
Mg P
0.0070600 1.0000000
Mg D
0.1060000 1.0000000
Mg D
0.1944000 1.0000000
Mg D
0.3570000 1.0000000
Mg D
0.0382000 1.0000000
Mg F
0.1810000 1.0000000
Mg F
0.3590000 1.0000000
Mg F
0.0700000 1.0000000
Mg G
0.3070000 1.0000000
Mg G
0.1480000 1.0000000
end
basis "Al_aug-cc-pVQZ-DK" SPHERICAL
Al S
419600.0000000 0.0001389 -0.0000362 0.0000084
62830.0000000 0.0004753 -0.0001241 0.0000286
14290.0000000 0.0016292 -0.0004267 0.0000986
4038.0000000 0.0055290 -0.0014484 0.0003344
1312.0000000 0.0182635 -0.0048507 0.0011225
470.5000000 0.0551514 -0.0148872 0.0034429
181.8000000 0.1426944 -0.0409761 0.0095440
74.4600000 0.2897463 -0.0928521 0.0217412
31.9000000 0.3835431 -0.1646399 0.0396522
13.9600000 0.2312693 -0.1393633 0.0343707
5.1800000 0.0290679 0.1984186 -0.0536225
2.2650000 -0.0029729 0.5723849 -0.1927024
0.9664000 0.0016503 0.3712390 -0.2522909
Al S
0.2447000 1.0000000
Al S
0.1184000 1.0000000
Al S
0.0502100 1.0000000
Al S
0.0183000 1.0000000
Al P
891.3000000 0.0005579 -0.0001007
211.3000000 0.0042974 -0.0007704
68.2800000 0.0215372 -0.0039192
25.7000000 0.0767988 -0.0139974
10.6300000 0.1945799 -0.0367111
4.6020000 0.3343660 -0.0627027
2.0150000 0.3746890 -0.0788205
0.8706000 0.2038459 -0.0286871
Al P
0.2972000 1.0000000
Al P
0.1100000 1.0000000
Al P
0.0398900 1.0000000
Al P
0.0121000 1.0000000
Al D
0.0804000 1.0000000
Al D
0.1990000 1.0000000
Al D
0.4940000 1.0000000
Al D
0.0282000 1.0000000
Al F
0.1540000 1.0000000
Al F
0.4010000 1.0000000
Al F
0.0582000 1.0000000
Al G
0.3570000 1.0000000
Al G
0.1530000 1.0000000
end
basis "Si_aug-cc-pVQZ-DK" SPHERICAL
Si S
513000.0000000 0.0001438 -0.0000384 0.0000099
76820.0000000 0.0004823 -0.0001290 0.0000330
17470.0000000 0.0016122 -0.0004325 0.0001109
4935.0000000 0.0053396 -0.0014340 0.0003672
1602.0000000 0.0174067 -0.0047331 0.0012158
574.1000000 0.0524374 -0.0145011 0.0037197
221.5000000 0.1367697 -0.0400944 0.0103715
90.5400000 0.2819429 -0.0921542 0.0239422
38.7400000 0.3839309 -0.1657971 0.0444389
16.9500000 0.2437420 -0.1503143 0.0412255
6.4520000 0.0339535 0.1721760 -0.0513350
2.8740000 -0.0033064 0.5693971 -0.2176605
1.2500000 0.0018550 0.3947389 -0.2841831
Si S
0.3599000 1.0000000
Si S
0.1699000 1.0000000
Si S
0.0706600 1.0000000
Si S
0.0275000 1.0000000
Si P
1122.0000000 0.0005232 -0.0001125
266.0000000 0.0039764 -0.0008461
85.9200000 0.0201449 -0.0043718
32.3300000 0.0731848 -0.0158505
13.3700000 0.1902497 -0.0430226
5.8000000 0.3356425 -0.0751907
2.5590000 0.3789449 -0.0969744
1.1240000 0.2008937 -0.0224752
Si P
0.3988000 1.0000000
Si P
0.1533000 1.0000000
Si P
0.0572800 1.0000000
Si P
0.0200000 1.0000000
Si D
0.1200000 1.0000000
Si D
0.3020000 1.0000000
Si D
0.7600000 1.0000000
Si D
0.0435000 1.0000000
Si F
0.2120000 1.0000000
Si F
0.5410000 1.0000000
Si F
0.0846000 1.0000000
Si G
0.4610000 1.0000000
Si G
0.2120000 1.0000000
end
basis "P_aug-cc-pVQZ-DK" SPHERICAL
P S
615200.0000000 0.0001494 -0.0000408 0.0000112
92120.0000000 0.0004927 -0.0001345 0.0000370
20950.0000000 0.0016113 -0.0004412 0.0001213
5920.0000000 0.0052114 -0.0014294 0.0003925
1922.0000000 0.0167435 -0.0046453 0.0012800
688.0000000 0.0503603 -0.0142168 0.0039107
265.0000000 0.1319373 -0.0393765 0.0109296
108.2000000 0.2753508 -0.0915378 0.0255132
46.2200000 0.3838728 -0.1668405 0.0480500
20.2300000 0.2536762 -0.1589841 0.0468949
7.8590000 0.0386519 0.1510834 -0.0480519
3.5470000 -0.0036276 0.5670363 -0.2363588
1.5640000 0.0020548 0.4125417 -0.3085593
P S
0.4888000 1.0000000
P S
0.2266000 1.0000000
P S
0.0933100 1.0000000
P S
0.0354000 1.0000000
P P
1367.0000000 0.0005063 -0.0001211
324.0000000 0.0037938 -0.0008984
104.6000000 0.0193127 -0.0046649
39.3700000 0.0711381 -0.0171725
16.2600000 0.1886840 -0.0476350
7.0560000 0.3387104 -0.0852209
3.1300000 0.3814251 -0.1094597
1.3940000 0.1948542 -0.0157089
P P
0.5179000 1.0000000
P P
0.2032000 1.0000000
P P
0.0769800 1.0000000
P P
0.0272000 1.0000000
P D
0.1650000 1.0000000
P D
0.4130000 1.0000000
P D
1.0360000 1.0000000
P D
0.0594000 1.0000000
P F
0.2800000 1.0000000
P F
0.7030000 1.0000000
P F
0.1090000 1.0000000
P G
0.5970000 1.0000000
P G
0.2500000 1.0000000
end
basis "S_aug-cc-pVQZ-DK" SPHERICAL
S S
727800.0000000 0.0001554 -0.0000432 0.0000125
109000.0000000 0.0005046 -0.0001403 0.0000407
24800.0000000 0.0016175 -0.0004508 0.0001310
7014.0000000 0.0051117 -0.0014279 0.0004143
2278.0000000 0.0161905 -0.0045711 0.0013314
814.7000000 0.0484992 -0.0139376 0.0040511
313.4000000 0.1276676 -0.0386964 0.0113555
127.7000000 0.2694767 -0.0908910 0.0267755
54.4800000 0.3831611 -0.1674364 0.0510364
23.8500000 0.2627392 -0.1666169 0.0520469
9.4280000 0.0431322 0.1328293 -0.0442967
4.2900000 -0.0037264 0.5655083 -0.2526072
1.9090000 0.0021479 0.4272415 -0.3297678
S S
0.6270000 1.0000000
S S
0.2873000 1.0000000
S S
0.1172000 1.0000000
S S
0.0428000 1.0000000
S P
1546.0000000 0.0005420 -0.0001388
366.4000000 0.0039949 -0.0010148
118.4000000 0.0203053 -0.0052563
44.5300000 0.0749103 -0.0194496
18.3800000 0.1979599 -0.0537531
7.9650000 0.3518386 -0.0959730
3.5410000 0.3780259 -0.1178745
1.5910000 0.1704564 0.0097800
S P
0.6205000 1.0000000
S P
0.2420000 1.0000000
S P
0.0901400 1.0000000
S P
0.0317000 1.0000000
S D
0.2030000 1.0000000
S D
0.5040000 1.0000000
S D
1.2500000 1.0000000
S D
0.0748000 1.0000000
S F
0.3350000 1.0000000
S F
0.8690000 1.0000000
S F
0.1400000 1.0000000
S G
0.6830000 1.0000000
S G
0.2970000 1.0000000
end
basis "Cl_aug-cc-pVQZ-DK" SPHERICAL
Cl S
834900.0000000 0.0001641 -0.0000463 0.0000140
125000.0000000 0.0005267 -0.0001487 0.0000450
28430.0000000 0.0016638 -0.0004710 0.0001427
8033.0000000 0.0051711 -0.0014677 0.0004439
2608.0000000 0.0161450 -0.0046298 0.0014057
933.9000000 0.0478990 -0.0139887 0.0042378
360.0000000 0.1256947 -0.0386727 0.0118341
147.0000000 0.2655995 -0.0909250 0.0279279
62.8800000 0.3811966 -0.1680822 0.0534861
27.6000000 0.2679211 -0.1717136 0.0560161
11.0800000 0.0464082 0.1206631 -0.0416406
5.0750000 -0.0036484 0.5645474 -0.2664792
2.2780000 0.0021529 0.4364054 -0.3452430
Cl S
0.7775000 1.0000000
Cl S
0.3527000 1.0000000
Cl S
0.1431000 1.0000000
Cl S
0.0519000 1.0000000
Cl P
1703.0000000 0.0005937 -0.0001606
403.6000000 0.0043262 -0.0011649
130.3000000 0.0218990 -0.0059897
49.0500000 0.0803025 -0.0221645
20.2600000 0.2096664 -0.0603359
8.7870000 0.3648911 -0.1068579
3.9190000 0.3708910 -0.1220136
1.7650000 0.1457674 0.0390608
Cl P
0.7207000 1.0000000
Cl P
0.2839000 1.0000000
Cl P
0.1060000 1.0000000
Cl P
0.0376000 1.0000000
Cl D
0.2540000 1.0000000
Cl D
0.6280000 1.0000000
Cl D
1.5510000 1.0000000
Cl D
0.0952000 1.0000000
Cl F
0.4230000 1.0000000
Cl F
1.0890000 1.0000000
Cl F
0.2170000 1.0000000
Cl G
0.8270000 1.0000000
Cl G
0.3780000 1.0000000
end
basis "Ar_aug-cc-pVQZ-DK" SPHERICAL
Ar S
950600.0000000 0.0001729 -0.0000494 0.0000155
142300.0000000 0.0005491 -0.0001572 0.0000491
32360.0000000 0.0017106 -0.0004909 0.0001536
9145.0000000 0.0052236 -0.0015035 0.0004697
2970.0000000 0.0160867 -0.0046766 0.0014670
1064.0000000 0.0473162 -0.0140154 0.0043862
410.8000000 0.1237533 -0.0385750 0.0121987
168.0000000 0.2620152 -0.0908526 0.0288360
71.9900000 0.3794265 -0.1685476 0.0554744
31.6700000 0.2726419 -0.1762288 0.0594865
12.8900000 0.0496374 0.1095078 -0.0387248
5.9290000 -0.0035227 0.5638908 -0.2779522
2.6780000 0.0021435 0.4444235 -0.3580799
Ar S
0.9416000 1.0000000
Ar S
0.4239000 1.0000000
Ar S
0.1714000 1.0000000
Ar S
0.0610000 1.0000000
Ar P
1890.0000000 0.0006345 -0.0001777
447.8000000 0.0045580 -0.0012754
144.6000000 0.0229891 -0.0065156
54.4600000 0.0840762 -0.0241765
22.5100000 0.2179697 -0.0651679
9.7740000 0.3744141 -0.1153641
4.3680000 0.3654219 -0.1230461
1.9590000 0.1286601 0.0657576
Ar P
0.8260000 1.0000000
Ar P
0.3297000 1.0000000
Ar P
0.1242000 1.0000000
Ar P
0.0435000 1.0000000
Ar D
0.3110000 1.0000000
Ar D
0.7630000 1.0000000
Ar D
1.8730000 1.0000000
Ar D
0.1160000 1.0000000
Ar F
0.5430000 1.0000000
Ar F
1.3250000 1.0000000
Ar F
0.2940000 1.0000000
Ar G
1.0070000 1.0000000
Ar G
0.4590000 1.0000000
end
basis "Sc_aug-cc-pVQZ-DK" SPHERICAL
Sc S
8417909.0000000 0.0000450 -0.0000260 0.0000050 -0.0000010 -0.0000020 -0.0000030 -0.0000040
1260312.0000000 0.0001300 -0.0000750 0.0000150 -0.0000040 -0.0000060 -0.0000100 -0.0000100
286798.4000000 0.0003520 -0.0002020 0.0000400 -0.0000100 -0.0000170 -0.0000260 -0.0000280
81234.6900000 0.0008820 -0.0005070 0.0001000 -0.0000240 -0.0000420 -0.0000670 -0.0000700
26503.1100000 0.0021990 -0.0012640 0.0002490 -0.0000600 -0.0001030 -0.0001600 -0.0001810
9568.7010000 0.0055320 -0.0031910 0.0006330 -0.0001530 -0.0002720 -0.0004350 -0.0004320
3732.4970000 0.0140830 -0.0081610 0.0016220 -0.0003920 -0.0006550 -0.0010050 -0.0012120
1548.4220000 0.0350930 -0.0206010 0.0041490 -0.0010030 -0.0018210 -0.0029490 -0.0027520
675.5420000 0.0814300 -0.0489160 0.0100150 -0.0024210 -0.0039590 -0.0059720 -0.0077240
307.2522000 0.1645690 -0.1043990 0.0224020 -0.0054190 -0.0101080 -0.0166370 -0.0142930
144.6672000 0.2626320 -0.1854760 0.0427710 -0.0103610 -0.0162010 -0.0236840 -0.0351350
70.0438700 0.2731620 -0.2443340 0.0651430 -0.0158320 -0.0318930 -0.0549230 -0.0368140
34.3225000 0.1412160 -0.1538870 0.0450750 -0.0110030 -0.0102390 -0.0072170 -0.0559630
15.6122400 0.0704600 0.1868870 -0.0858650 0.0211590 0.0155450 0.0034090 0.1117600
7.7437220 0.1249190 0.5333670 -0.3310660 0.0853750 0.2031530 0.3895120 0.2141660
3.8442600 0.0881650 0.3687560 -0.3584680 0.0964150 0.0891500 0.0925470 0.6131590
1.7197660 0.0113260 0.0495060 0.2210450 -0.0709410 0.0262840 -0.0164440 -1.4758760
0.8325230 -0.0004190 -0.0039720 0.6853970 -0.2398400 -0.9642330 -2.3078390 -0.6976530
0.3855640 0.0001250 0.0001950 0.3601480 -0.2720170 0.2264090 2.7174500 2.9768830
0.0967000 -0.0000430 -0.0003590 0.0191690 0.3127010 2.0955710 0.0384980 -5.7468710
0.0477780 0.0000400 0.0002880 -0.0058640 0.6137670 -1.1942840 -2.5297130 6.9531630
Sc S
0.0223630 1.0000000
Sc S
0.0104700 1.0000000
Sc P
22640.9700000 0.0000390 -0.0000130 -0.0000030 0.0000040 0.0000080 -0.0000090
5357.5450000 0.0001730 -0.0000570 -0.0000140 0.0000170 0.0000330 -0.0000440
1740.3730000 0.0007840 -0.0002570 -0.0000630 0.0000760 0.0001590 -0.0001670
666.6163000 0.0031410 -0.0010350 -0.0002520 0.0003070 0.0005920 -0.0008330
283.6384000 0.0111150 -0.0036790 -0.0009000 0.0010930 0.0022770 -0.0023500
129.7976000 0.0338110 -0.0113360 -0.0027610 0.0033720 0.0064620 -0.0091880
62.6795600 0.0871300 -0.0298480 -0.0073230 0.0088800 0.0186080 -0.0185450
31.5044100 0.1810660 -0.0640540 -0.0156550 0.0191230 0.0360080 -0.0537550
16.2352500 0.2894700 -0.1060770 -0.0262660 0.0317460 0.0694180 -0.0596530
8.5183240 0.3269550 -0.1280140 -0.0315690 0.0387620 0.0707610 -0.1569490
4.5190050 0.2089190 -0.0515380 -0.0120800 0.0146420 0.0575890 0.0129350
2.3665910 0.0541810 0.1753060 0.0527840 -0.0606900 -0.1767470 0.0894440
1.2152350 0.0016720 0.3929150 0.1138130 -0.1356270 -0.3333020 1.2768110
0.6143480 -0.0015710 0.3955600 0.1457620 -0.1751720 -0.5698890 -1.0591470
0.3007450 -0.0010160 0.1755030 0.0132030 -0.0771000 1.1782580 -1.3241720
0.1258340 -0.0000590 0.0190220 -0.3522610 0.5646910 0.5507190 2.3680990
0.0547190 -0.0000200 0.0000740 -0.5500870 0.5410650 -0.9782210 -1.1750710
Sc P
0.0234880 1.0000000
Sc P
0.0100800 1.0000000
Sc D
148.0280000 0.0004900 -0.0005030 -0.0006520 0.0008350
43.8528000 0.0041290 -0.0042440 -0.0054270 0.0083830
16.6646000 0.0186860 -0.0192830 -0.0252250 0.0331020
6.9789300 0.0578540 -0.0603550 -0.0772000 0.1257230
3.1236900 0.1370780 -0.1437060 -0.1898980 0.2477730
1.4468700 0.2310160 -0.2301500 -0.2877690 0.4535390
0.6674070 0.2956830 -0.2631470 -0.1763680 -0.5351160
0.3016330 0.3047830 -0.0555990 0.5992450 -0.8932680
0.1326740 0.2399250 0.4054920 0.5002360 1.4396580
0.0567390 0.1100890 0.4846050 -0.6733890 -0.4547520
Sc D
0.0231750 1.0000000
Sc D
0.0094700 1.0000000
Sc F
1.3905000 1.0000000
Sc F
0.3921000 1.0000000
Sc F
0.1106000 1.0000000
Sc F
0.0306700 1.0000000
Sc G
0.9757000 1.0000000
Sc G
0.2530000 1.0000000
Sc G
0.0706000 1.0000000
Sc H
0.4934000 1.0000000
Sc H
0.1193100 1.0000000
end
basis "Ti_aug-cc-pVQZ-DK" SPHERICAL
Ti S
9317034.0000000 0.0000480 -0.0000270 0.0000060 -0.0000010 -0.0000020 -0.0000040 -0.0000040
1394971.0000000 0.0001370 -0.0000780 0.0000160 -0.0000040 -0.0000070 -0.0000110 -0.0000120
317453.1000000 0.0003690 -0.0002090 0.0000430 -0.0000100 -0.0000190 -0.0000290 -0.0000330
89921.0000000 0.0009180 -0.0005220 0.0001060 -0.0000250 -0.0000470 -0.0000740 -0.0000800
29338.1600000 0.0022650 -0.0012900 0.0002630 -0.0000620 -0.0001140 -0.0001770 -0.0002080
10592.6600000 0.0056370 -0.0032220 0.0006590 -0.0001560 -0.0002980 -0.0004720 -0.0004770
4132.0560000 0.0142060 -0.0081580 0.0016720 -0.0003970 -0.0007100 -0.0010940 -0.0013800
1714.2350000 0.0351600 -0.0204590 0.0042500 -0.0010080 -0.0019660 -0.0031320 -0.0029340
747.9151000 0.0813360 -0.0484440 0.0102280 -0.0024260 -0.0042390 -0.0064710 -0.0088360
340.1991000 0.1643130 -0.1033990 0.0228630 -0.0054310 -0.0108910 -0.0175340 -0.0148350
160.2060000 0.2627320 -0.1841860 0.0437150 -0.0103860 -0.0173170 -0.0259950 -0.0412370
77.5885100 0.2747630 -0.2439660 0.0667600 -0.0159460 -0.0346520 -0.0574830 -0.0353130
38.0448900 0.1433810 -0.1550920 0.0466230 -0.0111360 -0.0106910 -0.0112000 -0.0745600
17.3536200 0.0699260 0.1879170 -0.0882470 0.0212810 0.0155810 0.0114700 0.1566220
8.6420620 0.1217330 0.5361260 -0.3414970 0.0868200 0.2245120 0.4086420 0.1970970
4.3044040 0.0854080 0.3679910 -0.3594440 0.0946190 0.0886640 0.1257640 0.7633560
1.9377180 0.0109570 0.0494090 0.2370220 -0.0736970 0.0159690 -0.1612930 -2.1344110
0.9365940 -0.0003620 -0.0038250 0.6874350 -0.2412180 -1.0519990 -2.2350150 0.4049510
0.4326240 0.0000950 0.0000870 0.3500250 -0.2563650 0.3677290 2.8573850 2.1153220
0.1073520 -0.0000310 -0.0003080 0.0179040 0.3168670 2.0024320 -0.4826880 -5.0821820
0.0520340 0.0000390 0.0002850 -0.0054380 0.6062010 -1.2263140 -1.8788870 6.4423500
Ti S
0.0240380 1.0000000
Ti S
0.0111000 1.0000000
Ti P
25537.3300000 0.0000410 -0.0000140 0.0000030 0.0000040 0.0000080 -0.0000100
6042.2430000 0.0001750 -0.0000590 0.0000140 0.0000180 0.0000340 -0.0000450
1962.6530000 0.0007800 -0.0002620 0.0000630 0.0000790 0.0001610 -0.0001770
751.7338000 0.0030920 -0.0010410 0.0002490 0.0003140 0.0005930 -0.0008240
319.8833000 0.0109090 -0.0036910 0.0008880 0.0011130 0.0022830 -0.0024550
146.4300000 0.0332110 -0.0113840 0.0027250 0.0034320 0.0064630 -0.0090560
70.7486100 0.0858830 -0.0300860 0.0072650 0.0090940 0.0187630 -0.0196030
35.5908800 0.1795240 -0.0650050 0.0156150 0.0196660 0.0364410 -0.0531680
18.3689300 0.2888880 -0.1085090 0.0264500 0.0330480 0.0710110 -0.0659310
9.6586550 0.3276960 -0.1312330 0.0317660 0.0402020 0.0710910 -0.1487020
5.1367300 0.2100700 -0.0513800 0.0120800 0.0150120 0.0583500 -0.0224680
2.6988720 0.0549250 0.1797250 -0.0532040 -0.0640970 -0.1859340 0.1803870
1.3897030 0.0018240 0.3962200 -0.1129400 -0.1398750 -0.3293680 1.1704710
0.7031630 -0.0015830 0.3915750 -0.1429220 -0.1795270 -0.5446980 -1.0091870
0.3441230 -0.0010010 0.1730820 -0.0096270 -0.0499880 1.1603920 -1.2804130
0.1413750 -0.0000600 0.0188130 0.3540680 0.5710180 0.5310260 2.2836230
0.0607910 -0.0000160 -0.0002960 0.5482170 0.5224460 -0.9673130 -1.1335330
Ti P
0.0258310 1.0000000
Ti P
0.0109800 1.0000000
Ti D
199.9720000 0.0003870 -0.0003950 -0.0006270 -0.0007040
59.1869000 0.0033620 -0.0034330 -0.0054590 -0.0070290
22.6013000 0.0161370 -0.0165460 -0.0266700 -0.0306810
9.5739100 0.0519050 -0.0538430 -0.0882250 -0.1179840
4.3177100 0.1286240 -0.1356220 -0.2246980 -0.2736880
2.0237300 0.2291190 -0.2281990 -0.3285440 -0.3822080
0.9471690 0.3019170 -0.2563190 -0.1158350 0.5416700
0.4338770 0.3096490 -0.0539210 0.6164880 0.7650710
0.1921260 0.2346190 0.3874070 0.4178460 -1.2834360
0.0814040 0.1048760 0.4995520 -0.6084680 0.2757400
Ti D
0.0322330 1.0000000
Ti D
0.0127600 1.0000000
Ti F
2.2331000 1.0000000
Ti F
0.6332000 1.0000000
Ti F
0.1796000 1.0000000
Ti F
0.0544900 1.0000000
Ti G
1.5503000 1.0000000
Ti G
0.3947000 1.0000000
Ti G
0.1231300 1.0000000
Ti H
0.8524000 1.0000000
Ti H
0.2625300 1.0000000
end
basis "V_aug-cc-pVQZ-DK" SPHERICAL
V S
10251780.0000000 0.0000510 -0.0000280 0.0000060 -0.0000010 -0.0000030 -0.0000040 -0.0000050
1534920.0000000 0.0001450 -0.0000800 0.0000170 -0.0000040 -0.0000080 -0.0000120 -0.0000140
349300.9000000 0.0003880 -0.0002150 0.0000450 -0.0000110 -0.0000200 -0.0000320 -0.0000370
98942.0500000 0.0009590 -0.0005330 0.0001130 -0.0000260 -0.0000510 -0.0000810 -0.0000890
32281.3600000 0.0023460 -0.0013050 0.0002760 -0.0000640 -0.0001220 -0.0001910 -0.0002320
11655.2700000 0.0057780 -0.0032250 0.0006850 -0.0001590 -0.0003180 -0.0005020 -0.0005200
4546.5480000 0.0144180 -0.0080890 0.0017220 -0.0004010 -0.0007480 -0.0011630 -0.0015180
1886.1850000 0.0354410 -0.0201520 0.0043460 -0.0010120 -0.0020610 -0.0032710 -0.0031210
822.9417000 0.0817150 -0.0475820 0.0104260 -0.0024260 -0.0044150 -0.0068350 -0.0096880
374.3439000 0.1649650 -0.1015860 0.0232820 -0.0054310 -0.0113810 -0.0181850 -0.0155290
176.3069000 0.2641750 -0.1814790 0.0445480 -0.0103840 -0.0180080 -0.0276530 -0.0457170
85.4066100 0.2776330 -0.2418400 0.0681470 -0.0159960 -0.0363880 -0.0593360 -0.0354600
41.9043500 0.1460600 -0.1546910 0.0477830 -0.0111760 -0.0109160 -0.0139910 -0.0871400
19.1552500 0.0683250 0.1906220 -0.0909640 0.0214850 0.0158660 0.0177810 0.1876050
9.5716170 0.1153650 0.5397270 -0.3509110 0.0878790 0.2385610 0.4239440 0.2022650
4.7800860 0.0802700 0.3667050 -0.3582080 0.0922920 0.0861270 0.1443250 0.8408220
2.1618600 0.0102060 0.0489360 0.2523820 -0.0762840 0.0045110 -0.2717610 -2.5807070
1.0427110 -0.0003070 -0.0037570 0.6881350 -0.2409190 -1.0936470 -2.1448410 1.1903460
0.4802820 0.0000610 -0.0000410 0.3404340 -0.2425420 0.4530570 2.9061280 1.4732050
0.1176380 -0.0000200 -0.0002620 0.0167320 0.3201900 1.9309090 -0.7881850 -4.5441610
0.0561740 0.0000370 0.0002880 -0.0049670 0.5991660 -1.2327630 -1.4659060 5.9967610
V S
0.0256610 1.0000000
V S
0.0117200 1.0000000
V P
28563.3200000 0.0000430 -0.0000150 0.0000040 0.0000040 0.0000090 -0.0000110
6757.1910000 0.0001780 -0.0000610 0.0000150 0.0000180 0.0000360 -0.0000500
2194.6520000 0.0007810 -0.0002670 0.0000650 0.0000810 0.0001680 -0.0001900
840.5257000 0.0030620 -0.0010490 0.0002520 0.0003180 0.0006150 -0.0008750
357.6666000 0.0107680 -0.0037070 0.0008980 0.0011240 0.0023560 -0.0026070
163.7534000 0.0327920 -0.0114380 0.0027560 0.0034680 0.0066770 -0.0096130
79.1446600 0.0850360 -0.0303200 0.0073760 0.0092140 0.0194410 -0.0209460
39.8385800 0.1785820 -0.0658710 0.0159330 0.0200460 0.0380200 -0.0570950
20.5853600 0.2887830 -0.1106360 0.0271950 0.0338840 0.0743940 -0.0712500
10.8430700 0.3282520 -0.1337960 0.0325940 0.0412880 0.0746660 -0.1585200
5.7779690 0.2104570 -0.0504700 0.0118210 0.0147000 0.0596980 -0.0187930
3.0431700 0.0551900 0.1841380 -0.0558370 -0.0662180 -0.2028460 0.2409470
1.5702390 0.0018830 0.3986760 -0.1156350 -0.1436870 -0.3467910 1.1423850
0.7949750 -0.0016270 0.3877830 -0.1386370 -0.1780180 -0.4971730 -1.1366200
0.3889800 -0.0010070 0.1710070 0.0022130 -0.0335830 1.1593020 -1.0774880
0.1573350 -0.0000620 0.0185650 0.3520420 0.5764400 0.4791120 2.1602070
0.0665830 -0.0000130 -0.0005590 0.5411560 0.5110710 -0.9455920 -1.1313370
V P
0.0278440 1.0000000
V P
0.0117200 1.0000000
V D
244.3470000 0.0003510 -0.0003720 -0.0005750 -0.0007310
72.2926000 0.0030850 -0.0032770 -0.0050770 -0.0070950
27.6493000 0.0152580 -0.0162790 -0.0255170 -0.0331860
11.7778000 0.0502450 -0.0543160 -0.0868340 -0.1269420
5.3373100 0.1265230 -0.1399110 -0.2285650 -0.3250860
2.5176000 0.2292800 -0.2390000 -0.3376560 -0.3625000
1.1888100 0.3034060 -0.2538070 -0.0917660 0.6689130
0.5499670 0.3088670 -0.0303220 0.6199220 0.6037430
0.2457380 0.2310890 0.3839470 0.3937470 -1.2164810
0.1045040 0.1037090 0.4879820 -0.6029800 0.2817010
V D
0.0411450 1.0000000
V D
0.0162000 1.0000000
V F
3.0318000 1.0000000
V F
0.8733000 1.0000000
V F
0.2516000 1.0000000
V F
0.0805300 1.0000000
V G
2.1265000 1.0000000
V G
0.5564000 1.0000000
V G
0.1892900 1.0000000
V H
1.2875000 1.0000000
V H
0.4549900 1.0000000
end
basis "Cr_aug-cc-pVQZ-DK" SPHERICAL
Cr S
11016640.0000000 0.0000540 -0.0000300 0.0000060 -0.0000010 -0.0000030 -0.0000050 -0.0000050
1649423.0000000 0.0001540 -0.0000860 0.0000180 -0.0000040 -0.0000080 -0.0000130 -0.0000150
375358.9000000 0.0004120 -0.0002280 0.0000490 -0.0000110 -0.0000220 -0.0000350 -0.0000420
106323.6000000 0.0010120 -0.0005620 0.0001210 -0.0000280 -0.0000550 -0.0000870 -0.0000990
34689.7600000 0.0024600 -0.0013670 0.0002940 -0.0000670 -0.0001310 -0.0002080 -0.0002590
12524.8300000 0.0060080 -0.0033520 0.0007250 -0.0001660 -0.0003380 -0.0005320 -0.0005660
4885.7520000 0.0148700 -0.0083390 0.0018090 -0.0004120 -0.0007860 -0.0012540 -0.0016830
2026.9180000 0.0363090 -0.0206480 0.0045400 -0.0010390 -0.0021660 -0.0033990 -0.0033080
884.3645000 0.0833080 -0.0485430 0.0108370 -0.0024630 -0.0045870 -0.0073610 -0.0107390
402.3170000 0.1673620 -0.1032880 0.0241590 -0.0055480 -0.0119040 -0.0186100 -0.0160340
189.5271000 0.2661030 -0.1836520 0.0459620 -0.0104380 -0.0184920 -0.0301280 -0.0511580
91.8609500 0.2761380 -0.2426780 0.0698970 -0.0162390 -0.0378720 -0.0587280 -0.0331430
45.1247600 0.1429680 -0.1497000 0.0466910 -0.0103850 -0.0093630 -0.0190270 -0.1014980
20.6251200 0.0695690 0.2061910 -0.0999290 0.0224250 0.0177020 0.0388480 0.2332710
10.3197300 0.1153580 0.5462950 -0.3685700 0.0924750 0.2547990 0.4187920 0.2014630
5.1577230 0.0760500 0.3519330 -0.3424530 0.0833650 0.0707240 0.1853590 0.8803140
2.3126280 0.0089700 0.0434510 0.2985130 -0.0821470 -0.0257070 -0.5215690 -3.1030870
1.1030790 -0.0002630 -0.0034870 0.6976530 -0.2590250 -1.1363580 -1.8075870 2.3290390
0.4980420 0.0000710 0.0000520 0.2956920 -0.2041760 0.6281400 2.8725050 0.4451650
0.1182470 -0.0000110 -0.0001960 0.0095900 0.3777770 1.8833370 -1.3448820 -3.8882070
0.0573560 0.0000400 0.0002860 -0.0010750 0.5588970 -1.3929490 -0.7200920 5.5615460
Cr S
0.0257600 1.0000000
Cr S
0.0115700 1.0000000
Cr P
31539.8900000 0.0000460 -0.0000160 0.0000040 0.0000050 0.0000100 -0.0000130
7460.2340000 0.0001840 -0.0000640 0.0000150 0.0000190 0.0000390 -0.0000540
2422.6220000 0.0007930 -0.0002750 0.0000650 0.0000830 0.0001790 -0.0002070
927.7547000 0.0030740 -0.0010700 0.0002520 0.0003250 0.0006500 -0.0009320
394.8041000 0.0107650 -0.0037650 0.0008930 0.0011440 0.0024720 -0.0027990
180.8027000 0.0327480 -0.0116070 0.0027370 0.0035350 0.0070230 -0.0101970
87.4239300 0.0849950 -0.0308030 0.0073310 0.0093750 0.0204050 -0.0225810
44.0342700 0.1788510 -0.0671020 0.0158860 0.0205310 0.0402100 -0.0608530
22.7770400 0.2896740 -0.1130240 0.0271800 0.0346480 0.0784580 -0.0779640
12.0154700 0.3283500 -0.1359580 0.0324270 0.0423890 0.0794720 -0.1676820
6.4117510 0.2090050 -0.0478150 0.0108710 0.0133730 0.0588510 -0.0107790
3.3811360 0.0543940 0.1907310 -0.0565060 -0.0684010 -0.2240270 0.3109570
1.7470540 0.0020050 0.4011900 -0.1144660 -0.1487620 -0.3702630 1.0976240
0.8850040 -0.0014380 0.3827710 -0.1329640 -0.1732490 -0.4376700 -1.2795560
0.4330280 -0.0009110 0.1674310 0.0047140 -0.0207630 1.1645370 -0.8569200
0.1739620 -0.0000520 0.0180400 0.3440550 0.5782720 0.4154860 2.0411650
0.0728230 -0.0000120 -0.0006540 0.5412790 0.5031920 -0.9143280 -1.1202710
Cr P
0.0299520 1.0000000
Cr P
0.0123200 1.0000000
Cr D
281.3120000 0.0003470 -0.0003940 -0.0005630 0.0007970
83.1885000 0.0030700 -0.0034940 -0.0050080 0.0076390
31.8396000 0.0153950 -0.0175900 -0.0254920 0.0369700
13.6026000 0.0513190 -0.0596210 -0.0881820 0.1424390
6.1829800 0.1296680 -0.1545140 -0.2353990 0.3758710
2.9227000 0.2347810 -0.2603230 -0.3396410 0.3231850
1.3821600 0.3080430 -0.2500610 -0.0376150 -0.8334330
0.6394600 0.3080560 0.0227810 0.6602460 -0.3730540
0.2848980 0.2239250 0.4192340 0.2965440 1.2135530
0.1200450 0.0946790 0.4520610 -0.6557610 -0.4829450
Cr D
0.0462290 1.0000000
Cr D
0.0178000 1.0000000
Cr F
3.7289000 1.0000000
Cr F
1.0824000 1.0000000
Cr F
0.3142000 1.0000000
Cr F
0.1024200 1.0000000
Cr G
2.5880000 1.0000000
Cr G
0.6848000 1.0000000
Cr G
0.2400200 1.0000000
Cr H
1.6472000 1.0000000
Cr H
0.6147900 1.0000000
end
basis "Mn_aug-cc-pVQZ-DK" SPHERICAL
Mn S
12210500.0000000 0.0000580 -0.0000280 0.0000070 -0.0000020 -0.0000030 -0.0000050 -0.0000060
1828157.0000000 0.0001650 -0.0000790 0.0000190 -0.0000040 -0.0000090 -0.0000140 -0.0000160
416030.3000000 0.0004380 -0.0002090 0.0000510 -0.0000110 -0.0000230 -0.0000370 -0.0000440
117843.6000000 0.0010700 -0.0005120 0.0001250 -0.0000280 -0.0000570 -0.0000910 -0.0001040
38448.1400000 0.0025760 -0.0012360 0.0003020 -0.0000670 -0.0001340 -0.0002130 -0.0002660
13881.7100000 0.0062270 -0.0030000 0.0007350 -0.0001640 -0.0003410 -0.0005440 -0.0005870
5415.0020000 0.0152550 -0.0073920 0.0018160 -0.0004050 -0.0007900 -0.0012540 -0.0016770
2246.4600000 0.0369930 -0.0181990 0.0045200 -0.0010090 -0.0021450 -0.0034240 -0.0034070
980.1463000 0.0847020 -0.0427750 0.0107630 -0.0023990 -0.0045600 -0.0072400 -0.0105060
445.8952000 0.1707500 -0.0916740 0.0239650 -0.0053570 -0.0117340 -0.0187740 -0.0167510
210.0558000 0.2743970 -0.1657000 0.0458380 -0.0102290 -0.0185180 -0.0294560 -0.0495550
101.8046000 0.2920430 -0.2259060 0.0701710 -0.0157930 -0.0375870 -0.0606780 -0.0381420
50.0112600 0.1562220 -0.1460020 0.0489920 -0.0109470 -0.0109190 -0.0172460 -0.0951520
22.9393900 0.0570620 0.2013410 -0.0969430 0.0218960 0.0172930 0.0278370 0.2112910
11.5226400 0.0808350 0.5511090 -0.3667830 0.0881540 0.2491810 0.4339450 0.2315620
5.7763380 0.0554240 0.3649400 -0.3506890 0.0858360 0.0803670 0.1645920 0.8752810
2.6259590 0.0066290 0.0468620 0.2826890 -0.0805790 -0.0187700 -0.4097160 -2.9729550
1.2603220 -0.0002790 -0.0049100 0.6877440 -0.2334220 -1.0968980 -1.9645600 1.9405330
0.5771300 -0.0000720 -0.0008110 0.3208270 -0.2180350 0.5280050 2.8395490 0.8065440
0.1365820 -0.0000030 -0.0002310 0.0142970 0.3213000 1.8057720 -0.9662380 -3.8652740
0.0635350 0.0000180 0.0002610 -0.0039610 0.5871860 -1.1683710 -1.1393420 5.3654950
Mn S
0.0285210 1.0000000
Mn S
0.0128000 1.0000000
Mn P
35005.1200000 0.0000480 -0.0000170 -0.0000040 0.0000050 0.0000110 -0.0000150
8279.4620000 0.0001870 -0.0000650 -0.0000150 0.0000200 0.0000420 -0.0000600
2688.4650000 0.0007950 -0.0002760 -0.0000640 0.0000870 0.0001890 -0.0002330
1029.4900000 0.0030450 -0.0010630 -0.0002440 0.0003310 0.0006700 -0.0009920
438.0708000 0.0106220 -0.0037280 -0.0008620 0.0011680 0.0025720 -0.0031070
200.6153000 0.0323120 -0.0114960 -0.0026400 0.0035830 0.0072120 -0.0108160
97.0076900 0.0841060 -0.0306030 -0.0071040 0.0096140 0.0213320 -0.0253500
48.8705200 0.1778670 -0.0670670 -0.0154490 0.0209630 0.0415820 -0.0647510
25.2928100 0.2896740 -0.1137030 -0.0266700 0.0360950 0.0832960 -0.0906570
13.3538200 0.3295160 -0.1370730 -0.0317120 0.0432600 0.0812140 -0.1700890
7.1317860 0.2101060 -0.0467790 -0.0106380 0.0145930 0.0663900 -0.0386240
3.7643650 0.0543090 0.1938100 0.0556750 -0.0739170 -0.2544520 0.4446210
1.9462650 0.0009210 0.4032800 0.1103720 -0.1508130 -0.3788380 1.0592000
0.9854550 -0.0025450 0.3802000 0.1279880 -0.1784340 -0.3911210 -1.5463780
0.4818650 -0.0013860 0.1659910 -0.0059250 0.0078630 1.1724280 -0.4568530
0.18822219 -0.0001010 0.0176060 -0.3403060 0.5895700 0.3433290 1.7988000
0.07753957 -0.0000060 -0.0009790 -0.5399780 0.4812390 -0.8913400 -1.0962300
Mn P
0.03154945 1.0000000
Mn P
0.0128400 1.0000000
Mn D
313.1090000 0.0003590 -0.0003660 -0.0005780 -0.0007350
92.5276000 0.0031830 -0.0032550 -0.0051700 -0.0066420
35.4191000 0.0160470 -0.0164410 -0.0263440 -0.0338840
15.1577000 0.0537480 -0.0558650 -0.0919750 -0.1226080
6.9096400 0.1349810 -0.1438070 -0.2428130 -0.3500800
3.2725600 0.2407980 -0.2453650 -0.3418720 -0.3191570
1.5493600 0.3099540 -0.2370140 -0.0269540 0.7228530
0.7170940 0.3033480 0.0168210 0.6038520 0.4559420
0.3193100 0.2162990 0.3826800 0.3360190 -1.0589930
0.1341570 0.0917180 0.4703680 -0.5511860 0.1545530
Mn D
0.0514000 1.0000000
Mn D
0.0196900 1.0000000
Mn F
4.4261000 1.0000000
Mn F
1.2989000 1.0000000
Mn F
0.3812000 1.0000000
Mn F
0.1262400 1.0000000
Mn G
3.1273000 1.0000000
Mn G
0.8520000 1.0000000
Mn G
0.3111900 1.0000000
Mn H
1.9660000 1.0000000
Mn H
0.7551300 1.0000000
end
basis "Fe_aug-cc-pVQZ-DK" SPHERICAL
Fe S
0.1327714E+08 0.0000600 -0.0000310 0.0000070 -0.0000020 -0.0000030 -0.0000050 -0.0000060
1987888.0000000 0.0001700 -0.0000880 0.0000210 -0.0000040 -0.0000090 -0.0000150 -0.0000170
452387.1000000 0.0004500 -0.0002320 0.0000540 -0.0000120 -0.0000240 -0.0000390 -0.0000450
128143.7000000 0.0010930 -0.0005650 0.0001320 -0.0000290 -0.0000590 -0.0000960 -0.0001070
41809.1700000 0.0026130 -0.0013530 0.0003160 -0.0000690 -0.0001370 -0.0002240 -0.0002720
15095.3300000 0.0062600 -0.0032560 0.0007640 -0.0001670 -0.0003440 -0.0005620 -0.0005940
5888.4380000 0.0151950 -0.0079480 0.0018690 -0.0004080 -0.0007940 -0.0013010 -0.0016900
2442.8760000 0.0365770 -0.0194130 0.0046210 -0.0010090 -0.0021300 -0.0034750 -0.0033830
1065.8570000 0.0833750 -0.0453820 0.0109610 -0.0023900 -0.0045440 -0.0074620 -0.0105020
484.9096000 0.1676340 -0.0967990 0.0243640 -0.0053290 -0.0115700 -0.0188700 -0.0164400
228.4585000 0.2688600 -0.1739720 0.0465960 -0.0101780 -0.0184810 -0.0305680 -0.0496220
110.7453000 0.2852350 -0.2350940 0.0713740 -0.0157200 -0.0369330 -0.0602890 -0.0365410
54.4311600 0.1525320 -0.1511880 0.0498900 -0.0109200 -0.0115290 -0.0205920 -0.0969090
25.0109600 0.0633810 0.2012780 -0.0995880 0.0220630 0.0192290 0.0357860 0.2140750
12.5926200 0.0967240 0.5494000 -0.3739230 0.0880750 0.2443040 0.4216870 0.2010450
6.3232020 0.0654700 0.3609330 -0.3489040 0.0836500 0.0827020 0.2092330 0.9699410
2.8833840 0.0079630 0.0465600 0.2920800 -0.0817500 -0.0399450 -0.4975030 -3.1426280
1.3828680 -0.0002530 -0.0040160 0.6871120 -0.2293920 -1.0397040 -1.8683190 2.1267050
0.6322010 -0.0000320 -0.0004730 0.3152790 -0.2098240 0.4953030 2.7545840 0.6989570
0.1492380 -0.0000070 -0.0002090 0.0138550 0.3095030 1.6957440 -0.8331090 -3.7298890
0.0684940 0.0000190 0.0002150 -0.0034390 0.5849850 -0.9636980 -1.2311520 5.1457330
Fe S
0.0303810 1.0000000
Fe S
0.0134800 1.0000000
Fe P
38282.0500000 0.0000510 -0.0000180 0.0000040 0.0000060 0.0000130 -0.0000160
9061.5560000 0.0001930 -0.0000680 0.0000150 0.0000230 0.0000460 -0.0000650
2944.4500000 0.0008070 -0.0002850 0.0000620 0.0000960 0.0002060 -0.0002560
1128.1580000 0.0030540 -0.0010820 0.0002350 0.0003580 0.0007160 -0.0010400
480.3380000 0.0105910 -0.0037730 0.0008270 0.0012700 0.0027590 -0.0033700
220.1368000 0.0321420 -0.0116110 0.0025220 0.0038420 0.0076430 -0.0112410
106.5482000 0.0836490 -0.0309030 0.0067960 0.0104410 0.0228730 -0.0275820
53.7426200 0.1771500 -0.0678610 0.0147820 0.0224790 0.0440810 -0.0670210
27.8631800 0.2890860 -0.1153490 0.0256530 0.0395990 0.0899840 -0.1006940
14.7438200 0.3291570 -0.1389140 0.0303130 0.0459830 0.0853400 -0.1703110
7.8933510 0.2104230 -0.0466250 0.0102010 0.0175790 0.0772780 -0.0783230
4.1794970 0.0551740 0.1946700 -0.0531930 -0.0850280 -0.2972450 0.6077450
2.1656690 0.0015110 0.4040100 -0.1036780 -0.1609090 -0.4067180 0.9645760
1.0972400 -0.0021830 0.3786780 -0.1209980 -0.1945280 -0.3121550 -1.7927730
0.5360850 -0.0012180 0.1665960 0.0031080 0.0582050 1.2052550 -0.0262890
0.2024530 -0.0000850 0.0175340 0.3283150 0.6259810 0.1894990 1.5460990
0.0816950 -0.0000020 -0.0013550 0.5422430 0.4271460 -0.8424540 -1.0949690
Fe P
0.0326140 1.0000000
Fe P
0.0130200 1.0000000
Fe D
350.9950000 0.0003590 -0.0003950 -0.0005700 -0.0008190
103.6670000 0.0031850 -0.0035300 -0.0051170 -0.0070130
39.7043000 0.0161760 -0.0179410 -0.0262340 -0.0378470
17.0310000 0.0545530 -0.0614610 -0.0920690 -0.1314140
7.7890200 0.1367300 -0.1583160 -0.2464400 -0.4094000
3.6995500 0.2420240 -0.2693400 -0.3502150 -0.2893670
1.7553200 0.3084870 -0.2412260 0.0307360 0.9175770
0.8128450 0.3004030 0.0585700 0.6477360 0.2020840
0.3614410 0.2164630 0.4116150 0.2400240 -1.0761670
0.1513460 0.0943300 0.4361600 -0.6048030 0.4017690
Fe D
0.0575130 1.0000000
Fe D
0.0218600 1.0000000
Fe F
5.1588000 1.0000000
Fe F
1.5344000 1.0000000
Fe F
0.4564000 1.0000000
Fe F
0.1527000 1.0000000
Fe G
3.7476000 1.0000000
Fe G
1.0505000 1.0000000
Fe G
0.3981500 1.0000000
Fe H
2.3448000 1.0000000
Fe H
0.9324500 1.0000000
end
basis "Co_aug-cc-pVQZ-DK" SPHERICAL
Co S
0.1437022E+08 0.0000630 -0.0000330 0.0000080 -0.0000020 -0.0000030 -0.0000060 -0.0000060
2151540.0000000 0.0001780 -0.0000940 0.0000220 -0.0000050 -0.0000090 -0.0000160 -0.0000180
489625.7000000 0.0004680 -0.0002460 0.0000570 -0.0000120 -0.0000240 -0.0000420 -0.0000470
138690.3000000 0.0011300 -0.0005960 0.0001390 -0.0000300 -0.0000590 -0.0001020 -0.0001110
45249.8900000 0.0026830 -0.0014180 0.0003300 -0.0000700 -0.0001380 -0.0002390 -0.0002800
16337.6200000 0.0063740 -0.0033820 0.0007910 -0.0001690 -0.0003430 -0.0005910 -0.0006050
6373.0730000 0.0153380 -0.0081850 0.0019200 -0.0004100 -0.0007880 -0.0013670 -0.0017140
2643.9580000 0.0366560 -0.0198490 0.0047140 -0.0010070 -0.0020850 -0.0035830 -0.0033760
1153.6140000 0.0831830 -0.0461910 0.0111330 -0.0023760 -0.0044670 -0.0077820 -0.0105710
524.8606000 0.1668550 -0.0982720 0.0246990 -0.0052860 -0.0112370 -0.0192710 -0.0161940
247.3069000 0.2672920 -0.1763040 0.0472060 -0.0100900 -0.0181850 -0.0320140 -0.0500370
119.9063000 0.2833740 -0.2377920 0.0722950 -0.0155790 -0.0356690 -0.0609120 -0.0349470
58.9642900 0.1517480 -0.1523860 0.0503830 -0.0107950 -0.0119320 -0.0236150 -0.0993410
27.1361600 0.0652490 0.2036220 -0.1023930 0.0222270 0.0212370 0.0437420 0.2194560
13.6891200 0.1004050 0.5501680 -0.3802180 0.0876570 0.2348300 0.4195750 0.1784260
6.8827710 0.0672310 0.3578070 -0.3454400 0.0809210 0.0848480 0.2454930 1.0401950
3.1446470 0.0081260 0.0457660 0.3024920 -0.0827610 -0.0615640 -0.5913480 -3.3014820
1.5062660 -0.0002610 -0.0038900 0.6860590 -0.2246610 -0.9633490 -1.7723080 2.3454950
0.6872680 -0.0000390 -0.0004840 0.3089540 -0.2015800 0.4435460 2.6790200 0.5436570
0.1609720 -0.0000080 -0.0002010 0.0132060 0.3017660 1.5994950 -0.7274990 -3.5761260
0.0730170 0.0000140 0.0001790 -0.0031170 0.5810930 -0.7695260 -1.2747080 4.9421090
Co S
0.0320710 1.0000000
Co S
0.0140900 1.0000000
Co P
41961.4000000 0.0000530 -0.0000190 0.0000040 0.0000070 0.0000140 0.0000180
9928.3060000 0.0001980 -0.0000710 0.0000160 0.0000250 0.0000490 0.0000680
3224.9710000 0.0008160 -0.0002910 0.0000640 0.0001030 0.0002170 0.0002720
1235.2930000 0.0030540 -0.0010940 0.0002400 0.0003800 0.0007530 0.0010650
525.8469000 0.0105440 -0.0037960 0.0008410 0.0013410 0.0028520 0.0035430
240.9762000 0.0319630 -0.0116670 0.0025640 0.0040530 0.0080000 0.0114310
116.6418000 0.0832750 -0.0310950 0.0069140 0.0110330 0.0236410 0.0291160
58.8483400 0.1768010 -0.0684730 0.0150970 0.0238220 0.0464590 0.0681050
30.5291000 0.2892520 -0.1168130 0.0262560 0.0421320 0.0930840 0.1082440
16.1694300 0.3294090 -0.1403400 0.0310480 0.0489260 0.0921130 0.1709700
8.6642360 0.2103030 -0.0455310 0.0100640 0.0182370 0.0774220 0.1038320
4.5919430 0.0551480 0.1979890 -0.0546020 -0.0927790 -0.3214270 -0.7477390
2.3810480 0.0015780 0.4052460 -0.1063460 -0.1742910 -0.4386490 -0.8092780
1.2062460 -0.0021450 0.3766180 -0.1210550 -0.1949580 -0.2191060 1.8373640
0.5888220 -0.0011880 0.1642500 0.0063130 0.0866440 1.1794450 -0.1406610
0.2248930 -0.0000800 0.0173260 0.3283220 0.6196070 0.1324390 -1.4398920
0.0904480 -0.0000030 -0.0011590 0.5404380 0.4155170 -0.8109210 1.0498300
Co P
0.0358200 1.0000000
Co P
0.0141900 1.0000000
Co D
371.5660000 0.0003980 -0.0004600 -0.0006110 -0.0009190
110.1150000 0.0034810 -0.0040610 -0.0054160 -0.0075970
42.4255000 0.0173620 -0.0202580 -0.0272350 -0.0410110
18.3369000 0.0576820 -0.0685820 -0.0942080 -0.1379990
8.4573000 0.1418110 -0.1734630 -0.2495960 -0.4392740
4.0417900 0.2456560 -0.2858720 -0.3440740 -0.2345360
1.9260300 0.3075020 -0.2288420 0.0830320 0.9736790
0.8942810 0.2955950 0.1000240 0.6510980 0.0750400
0.3979880 0.2121670 0.4213280 0.1778030 -1.0306680
0.1665000 0.0928960 0.4054680 -0.6155820 0.4434900
Co D
0.0630250 1.0000000
Co D
0.0238600 1.0000000
Co F
5.9410000 1.0000000
Co F
1.7850000 1.0000000
Co F
0.5363000 1.0000000
Co F
0.1808700 1.0000000
Co G
4.3870000 1.0000000
Co G
1.2510000 1.0000000
Co G
0.4852100 1.0000000
Co H
2.7485000 1.0000000
Co H
1.1246100 1.0000000
end
basis "Ni_aug-cc-pVQZ-DK" SPHERICAL
Ni S
15503020.0000000 0.0000680 -0.0000310 0.0000080 -0.0000020 -0.0000040 -0.0000060 -0.0000070
2321071.0000000 0.0001920 -0.0000870 0.0000230 -0.0000050 -0.0000100 -0.0000170 -0.0000190
528180.2000000 0.0005030 -0.0002280 0.0000600 -0.0000130 -0.0000260 -0.0000450 -0.0000500
149604.0000000 0.0012080 -0.0005490 0.0001450 -0.0000310 -0.0000630 -0.0001080 -0.0001170
48809.0700000 0.0028490 -0.0012970 0.0003430 -0.0000730 -0.0001460 -0.0002530 -0.0002940
17622.3900000 0.0067150 -0.0030720 0.0008140 -0.0001730 -0.0003590 -0.0006140 -0.0006290
6874.2010000 0.0160260 -0.0073790 0.0019600 -0.0004150 -0.0008240 -0.0014330 -0.0017690
2851.8570000 0.0380450 -0.0178050 0.0047790 -0.0010130 -0.0021470 -0.0036470 -0.0034530
1244.3340000 0.0860160 -0.0413840 0.0112410 -0.0023810 -0.0046300 -0.0081260 -0.0108110
566.1547000 0.1724730 -0.0884770 0.0248800 -0.0052860 -0.0114660 -0.0193360 -0.0163970
266.7873000 0.2771470 -0.1605330 0.0475220 -0.0100820 -0.0188850 -0.0337780 -0.0511320
129.3752000 0.2968780 -0.2211450 0.0727080 -0.0155550 -0.0360910 -0.0597330 -0.0347730
63.6516100 0.1607220 -0.1429300 0.0504870 -0.0107280 -0.0131930 -0.0291950 -0.1020090
29.3330200 0.0532090 0.2105090 -0.1049100 0.0225870 0.0249350 0.0576720 0.2248130
14.8221200 0.0670780 0.5571780 -0.3841580 0.0878230 0.2351510 0.3962980 0.1666290
7.4605130 0.0451040 0.3587470 -0.3405100 0.0787500 0.0995590 0.3262820 1.1504080
3.4135760 0.0051630 0.0448050 0.3128690 -0.0841310 -0.0991250 -0.7659990 -3.6677600
1.6328840 -0.0001680 -0.0047710 0.6787890 -0.2212350 -0.9520230 -1.5951110 2.9089060
0.7435790 -0.0000810 -0.0009710 0.3074190 -0.1943700 0.4790000 2.6051560 0.1233070
0.1725920 0.0000000 -0.0002250 0.0146650 0.2958150 1.4997280 -0.7647690 -3.2568870
0.0774200 0.0000000 0.0001450 -0.0039540 0.5768850 -0.6533590 -1.1749130 4.6303440
Ni S
0.0337010 1.0000000
Ni S
0.0146700 1.0000000
Ni P
45066.6200000 0.0000570 -0.0000200 0.0000040 0.0000090 0.0000150 0.0000210
10662.6400000 0.0002080 -0.0000740 0.0000150 0.0000310 0.0000540 0.0000770
3463.4310000 0.0008460 -0.0003020 0.0000620 0.0001290 0.0002330 0.0003040
1326.6240000 0.0031340 -0.0011260 0.0002270 0.0004670 0.0008060 0.0011710
564.7414000 0.0107650 -0.0038860 0.0007940 0.0016690 0.0030230 0.0039020
258.8288000 0.0325410 -0.0119180 0.0024100 0.0049420 0.0085050 0.0124890
125.3115000 0.0846200 -0.0317080 0.0065010 0.0137030 0.0249740 0.0320120
63.2423300 0.1792530 -0.0697490 0.0141420 0.0288820 0.0493100 0.0742030
32.8240600 0.2920770 -0.1185830 0.0246010 0.0525090 0.0977120 0.1186720
17.3969200 0.3290800 -0.1405920 0.0284870 0.0575250 0.0978230 0.1888440
9.3243940 0.2060500 -0.0391820 0.0079730 0.0233410 0.0747930 0.1042450
4.9388390 0.0521800 0.2070370 -0.0524750 -0.1314790 -0.3728930 -0.9857230
2.5620250 0.0007930 0.4068660 -0.0961500 -0.2125180 -0.4521070 -0.5224120
1.2992940 -0.0024970 0.3672130 -0.1098910 -0.2149510 -0.0831810 2.0084850
0.6346780 -0.0013400 0.1625320 0.0052770 0.2264290 1.1810810 -0.6516730
0.2325994 -0.0000960 0.0179490 0.3160560 0.6390330 -0.0996300 -1.0910670
0.0915230 0.0000050 -0.0016100 0.5414170 0.3129740 -0.7437020 1.0098080
Ni P
0.0355740 1.0000000
Ni P
0.0138300 1.0000000
Ni D
432.2741887 0.0003510 -0.0003600 0.0005070 -0.0007300
127.4570298 0.0031160 -0.0032190 0.0045770 -0.0062770
48.83096424 0.0160110 -0.0165480 0.0235490 -0.0340630
21.01674656 0.0546140 -0.0572710 0.0831870 -0.1184390
9.65710264 0.1364950 -0.1468730 0.2210890 -0.3663900
4.60305286 0.2389110 -0.2479010 0.3398130 -0.3205530
2.18924426 0.3000020 -0.2234890 0.0390780 0.6939770
1.01439313 0.2906960 0.0132390 -0.5221520 0.4623840
0.45035253 0.2209770 0.3104770 -0.3950570 -0.8214790
0.18765306 0.1203230 0.4522510 0.3656590 -0.1860170
Ni D
0.07047793 1.0000000
Ni D
0.0264700 1.0000000
Ni F
6.8303000 1.0000000
Ni F
2.0748000 1.0000000
Ni F
0.6302000 1.0000000
Ni F
0.2152600 1.0000000
Ni G
5.3315000 1.0000000
Ni G
1.5215000 1.0000000
Ni G
0.6112100 1.0000000
Ni H
3.1948000 1.0000000
Ni H
1.3438200 1.0000000
end
basis "Cu_aug-cc-pVQZ-DK" SPHERICAL
Cu S
16665490.0000000 0.0000690 -0.0000390 0.0000090 -0.0000020 -0.0000030 -0.0000070 -0.0000070
2495213.0000000 0.0001920 -0.0001080 0.0000240 -0.0000050 -0.0000090 -0.0000190 -0.0000200
567850.7000000 0.0005020 -0.0002830 0.0000640 -0.0000130 -0.0000240 -0.0000490 -0.0000520
160853.1000000 0.0012000 -0.0006760 0.0001530 -0.0000310 -0.0000590 -0.0001170 -0.0001210
52481.8600000 0.0028120 -0.0015880 0.0003590 -0.0000730 -0.0001370 -0.0002720 -0.0003000
18948.8500000 0.0065760 -0.0037300 0.0008470 -0.0001730 -0.0003320 -0.0006580 -0.0006410
7391.6550000 0.0155630 -0.0088800 0.0020240 -0.0004130 -0.0007580 -0.0015150 -0.0017830
3066.5170000 0.0366600 -0.0212230 0.0049000 -0.0010020 -0.0019560 -0.0038590 -0.0034630
1337.9940000 0.0824010 -0.0488990 0.0114730 -0.0023440 -0.0042140 -0.0084690 -0.0107780
608.7830000 0.1643320 -0.1033220 0.0253410 -0.0051920 -0.0103720 -0.0203920 -0.0163220
286.8980000 0.2621450 -0.1841780 0.0483250 -0.0098910 -0.0171440 -0.0348960 -0.0508210
139.1530000 0.2764660 -0.2462790 0.0738920 -0.0152450 -0.0325260 -0.0634080 -0.0344510
68.4945500 0.1478900 -0.1557580 0.0509150 -0.0104490 -0.0120170 -0.0280780 -0.1011720
31.6010800 0.0715990 0.2083890 -0.1083140 0.0225660 0.0239630 0.0570580 0.2246670
15.9915800 0.1144220 0.5500740 -0.3914490 0.0864480 0.2119610 0.4302750 0.1699430
8.0565100 0.0747330 0.3499800 -0.3369910 0.0753310 0.0842800 0.2973020 1.1132610
3.6903290 0.0089010 0.0438090 0.3223440 -0.0842130 -0.0894720 -0.7723650 -3.5632140
1.7629020 -0.0003240 -0.0036690 0.6829570 -0.2151650 -0.8091960 -1.5798620 2.7675090
0.8012690 -0.0000580 -0.0005070 0.2970280 -0.1866230 0.3242170 2.5350850 0.2188800
0.1842430 -0.0000130 -0.0001860 0.0119740 0.2899280 1.4472890 -0.5516530 -3.2660310
0.0817930 0.0000070 0.0001150 -0.0026920 0.5722780 -0.4431320 -1.3122570 4.5609720
Cu S
0.0353030 1.0000000
Cu S
0.0152400 1.0000000
Cu P
48218.4100000 0.0000610 -0.0000220 0.0000040 0.0000090 0.0000170 0.0000210
11420.5500000 0.0002180 -0.0000790 0.0000150 0.0000300 0.0000580 0.0000800
3713.5690000 0.0008730 -0.0003170 0.0000620 0.0001240 0.0002460 0.0002990
1423.7620000 0.0031990 -0.0011670 0.0002260 0.0004430 0.0008420 0.0011990
606.6041000 0.0109150 -0.0040020 0.0007840 0.0015740 0.0031310 0.0037440
278.2564000 0.0328650 -0.0122280 0.0023700 0.0046340 0.0087870 0.0127080
134.8449000 0.0852580 -0.0324630 0.0063880 0.0128440 0.0257090 0.0303320
68.1225400 0.1802690 -0.0712940 0.0138590 0.0269700 0.0507520 0.0759830
35.4008800 0.2930290 -0.1210220 0.0241140 0.0491200 0.1002550 0.1085020
18.7902900 0.3282030 -0.1421450 0.0275710 0.0529930 0.1005250 0.2051540
10.0835600 0.2037720 -0.0363680 0.0070970 0.0206170 0.0733500 0.0570150
5.3461200 0.0514610 0.2125470 -0.0519240 -0.1226650 -0.3887260 -0.9117820
2.7752280 0.0013730 0.4098670 -0.0926040 -0.1911910 -0.4495470 -0.5409620
1.4075640 -0.0018930 0.3653240 -0.1055640 -0.2074430 -0.0766170 1.9497620
0.6872130 -0.0010340 0.1559160 0.0063780 0.1926460 1.1820700 -0.5880390
0.2473970 -0.0000600 0.0154970 0.3117760 0.6490010 -0.0996590 -1.1302240
0.0961870 0.0000000 -0.0015450 0.5407510 0.3287320 -0.7171210 1.0441460
Cu P
0.0369480 1.0000000
Cu P
0.0141900 1.0000000
Cu D
556.3170000 0.0002610 -0.0003240 0.0003890 -0.0006030
163.6920000 0.0023440 -0.0029180 0.0035340 -0.0050540
62.7973000 0.0124860 -0.0155940 0.0189360 -0.0293200
27.2478000 0.0442820 -0.0559610 0.0689280 -0.1016320
12.6298000 0.1159340 -0.1518160 0.1972720 -0.3526730
6.1034100 0.2174500 -0.2797870 0.3487360 -0.4213890
2.9654480 0.2914210 -0.2715330 0.0597030 0.7343300
1.4126530 0.2983570 0.0180900 -0.5596990 0.5564940
0.6498450 0.2379860 0.3562040 -0.3880260 -0.9765450
0.2837010 0.1332530 0.4201600 0.4383270 -0.0899130
Cu D
0.1133290 1.0000000
Cu D
0.0452700 1.0000000
Cu F
7.6837000 1.0000000
Cu F
2.3657000 1.0000000
Cu F
0.7284000 1.0000000
Cu F
0.2500700 1.0000000
Cu G
5.9423000 1.0000000
Cu G
1.7494000 1.0000000
Cu G
0.7103500 1.0000000
Cu H
3.7293000 1.0000000
Cu H
1.6227600 1.0000000
end
basis "Zn_aug-cc-pVQZ-DK" SPHERICAL
Zn S
0.1785293E+08 0.0000790 -0.0000250 0.0000090 -0.0000020 -0.0000050 0.0000070 -0.0000100
2673038.0000000 0.0002200 -0.0000690 0.0000260 -0.0000050 -0.0000150 0.0000210 -0.0000280
608324.4000000 0.0005730 -0.0001810 0.0000690 -0.0000140 -0.0000390 0.0000540 -0.0000730
172317.6000000 0.0013640 -0.0004320 0.0001640 -0.0000330 -0.0000930 0.0001270 -0.0001710
56222.6900000 0.0031790 -0.0010080 0.0003820 -0.0000770 -0.0002130 0.0002990 -0.0004140
20299.8500000 0.0073820 -0.0023580 0.0008950 -0.0001820 -0.0005170 0.0006950 -0.0009140
7918.8710000 0.0173430 -0.0055880 0.0021220 -0.0004290 -0.0011580 0.0016700 -0.0023740
3285.3400000 0.0406290 -0.0133770 0.0051030 -0.0010360 -0.0030170 0.0039400 -0.0050120
1433.5240000 0.0911280 -0.0311060 0.0118880 -0.0024050 -0.0063280 0.0094460 -0.0139070
652.2889000 0.1824150 -0.0675820 0.0261860 -0.0053370 -0.0159920 0.0201520 -0.0245170
307.4360000 0.2944610 -0.1266200 0.0498050 -0.0100900 -0.0253830 0.0404710 -0.0633700
149.1466000 0.3208580 -0.1842860 0.0759660 -0.0156710 -0.0508780 0.0582110 -0.0618520
73.4510800 0.1763940 -0.1210030 0.0517660 -0.0104000 -0.0147930 0.0480920 -0.1068480
33.9256200 0.0269500 0.2220190 -0.1129780 0.0231260 0.0305570 -0.1061780 0.2254310
17.1894700 -0.0014620 0.5609470 -0.4012980 0.0899450 0.3475700 -0.3822290 0.5674800
8.6665950 0.0009880 0.3524860 -0.3347370 0.0735120 0.1094030 -0.5135870 1.0107520
3.9725050 -0.0004540 0.0454330 0.3331000 -0.0850030 -0.2208400 1.5357960 -5.5611700
1.8946650 0.0001670 0.0000520 0.6889720 -0.2289690 -1.3044110 0.6749030 6.9915000
0.8593850 -0.0000670 0.0010090 0.2848640 -0.1810930 1.0663570 -2.5422360 -3.5424600
0.1952560 0.0000210 -0.0001180 0.0082440 0.3479990 1.4271740 2.3368240 0.0395280
0.0858540 -0.0000150 0.0000890 -0.0030930 0.5700400 -1.2613610 -0.9072220 1.6266830
Zn S
0.0367810 1.0000000
Zn S
0.0157600 1.0000000
Zn P
52867.9300000 0.0000630 -0.0000240 0.0000040 0.0000080 0.0000170 -0.0000220
12511.7900000 0.0002210 -0.0000830 0.0000150 0.0000270 0.0000580 -0.0000800
4065.2860000 0.0008710 -0.0003270 0.0000610 0.0001090 0.0002460 -0.0002860
1557.5950000 0.0031550 -0.0011910 0.0002180 0.0003850 0.0008210 -0.0011850
663.2892000 0.0107140 -0.0040650 0.0007550 0.0013540 0.0030900 -0.0034930
304.1561000 0.0322280 -0.0124020 0.0022760 0.0040080 0.0085000 -0.0125320
147.3680000 0.0837700 -0.0329760 0.0061530 0.0110550 0.0254170 -0.0281370
74.4546900 0.1778440 -0.0726830 0.0133900 0.0234910 0.0492100 -0.0760000
38.7149300 0.2905790 -0.1239840 0.0234670 0.0425770 0.1006690 -0.0985060
20.5702200 0.3275000 -0.1462900 0.0268920 0.0468610 0.0965090 -0.2143670
11.0542500 0.2059230 -0.0402280 0.0074420 0.0177220 0.0819270 -0.0265110
5.8746610 0.0549140 0.2098190 -0.0497760 -0.1003030 -0.3834010 0.7728880
3.0529360 0.0049090 0.4113650 -0.0890630 -0.1633930 -0.4182030 0.6874980
1.5472250 0.0009730 0.3688220 -0.1028810 -0.1893930 -0.1677070 -1.8748440
0.7541510 0.0001840 0.1542010 0.0042210 0.1172440 1.1948090 0.3864500
0.2655530 0.0000500 0.0141420 0.3049800 0.6469500 -0.0019210 1.2436150
0.1019080 -0.0000120 -0.0015040 0.5410500 0.3799520 -0.7337660 -1.0725970
Zn P
0.0386230 1.0000000
Zn P
0.0146400 1.0000000
Zn D
690.0847000 0.0002080 -0.0002900 -0.0003220 0.0004570
202.3066000 0.0018800 -0.0026300 -0.0029800 0.0037910
77.4459400 0.0103150 -0.0145340 -0.0163530 0.0230360
33.6837800 0.0379340 -0.0539330 -0.0616730 0.0812020
15.6699800 0.1028900 -0.1524270 -0.1858900 0.2937930
7.6224700 0.2026810 -0.3000970 -0.3750080 0.4477370
3.7499780 0.2845300 -0.3103010 -0.0401820 -0.6033540
1.8181510 0.3024300 0.0218570 0.6109590 -0.6904040
0.8555970 0.2489250 0.3961220 0.3386520 0.9760680
0.3838420 0.1422960 0.3968090 -0.4891340 0.2286070
Zn D
0.1579520 1.0000000
Zn D
0.0650000 1.0000000
Zn F
8.6408000 1.0000000
Zn F
2.6947000 1.0000000
Zn F
0.8403000 1.0000000
Zn F
0.2939000 1.0000000
Zn G
6.8215000 1.0000000
Zn G
2.0378000 1.0000000
Zn G
0.8473000 1.0000000
Zn H
4.3396000 1.0000000
Zn H
1.9605400 1.0000000
end
basis "Ga_aug-cc-pVQZ-DK" SPHERICAL
Ga S
11274496.0000000 0.0001221 -0.0000387 0.0000148 -0.0000035
1688053.4000000 0.0003424 -0.0001086 0.0000416 -0.0000097
384140.8300000 0.0009020 -0.0002865 0.0001097 -0.0000257
108807.0300000 0.0021882 -0.0006966 0.0002667 -0.0000625
35497.6910000 0.0052363 -0.0016755 0.0006423 -0.0001507
12815.1040000 0.0125481 -0.0040452 0.0015507 -0.0003634
4998.1087000 0.0302576 -0.0099194 0.0038164 -0.0008967
2072.8848000 0.0711138 -0.0240086 0.0092515 -0.0021675
903.7458200 0.1527992 -0.0550941 0.0214694 -0.0050593
410.4430700 0.2724282 -0.1114520 0.0439881 -0.0103217
192.6063600 0.3423241 -0.1807762 0.0743123 -0.0176880
92.0496780 0.2281097 -0.1616077 0.0693819 -0.0163015
42.0478110 0.0454772 0.1324047 -0.0656190 0.0153154
21.0692170 -0.0021551 0.5454004 -0.3670556 0.0945371
10.4479150 0.0016736 0.4289256 -0.4085287 0.1056313
4.7776580 -0.0007754 0.0686669 0.2312384 -0.0684160
2.2825660 0.0003295 -0.0004995 0.7140331 -0.2684861
1.0353030 -0.0001316 0.0014802 0.3465773 -0.2431889
Ga S
0.2576740 1.0000000
Ga S
0.1191790 1.0000000
Ga S
0.0512940 1.0000000
Ga S
0.0184750 1.0000000
Ga P
22059.7710000 0.0001895 -0.0000721 0.0000118
5222.3129000 0.0008161 -0.0003114 0.0000506
1696.0601000 0.0036080 -0.0013804 0.0002263
648.7657300 0.0138076 -0.0053301 0.0008662
275.1026700 0.0455148 -0.0178363 0.0029349
125.3463400 0.1222649 -0.0495036 0.0080718
60.0543340 0.2511555 -0.1059787 0.0176257
29.7237680 0.3591516 -0.1610286 0.0263521
15.0397810 0.2909065 -0.1102836 0.0186524
7.5722730 0.0961232 0.1516034 -0.0324099
3.7386760 0.0085053 0.4294623 -0.0803246
1.7967880 0.0013554 0.4201505 -0.0996614
0.8299100 0.0000797 0.1558343 -0.0070314
Ga P
0.2728740 1.0000000
Ga P
0.1015400 1.0000000
Ga P
0.0376580 1.0000000
Ga P
0.0114060 1.0000000
Ga D
766.4369600 0.0002043
231.0042500 0.0017452
89.7812380 0.0094505
39.5466810 0.0349208
18.6075830 0.0959410
9.1512870 0.1945035
4.5650050 0.2822292
2.2530660 0.3078219
1.0867230 0.2526903
Ga D
0.5033040 1.0000000
Ga D
0.2122830 1.0000000
Ga D
0.0828000 1.0000000
Ga D
0.0279000 1.0000000
Ga F
0.1810000 1.0000000
Ga F
0.4710000 1.0000000
Ga F
0.0655000 1.0000000
Ga G
0.4032000 1.0000000
Ga G
0.1680000 1.0000000
end
basis "Ge_aug-cc-pVQZ-DK" SPHERICAL
Ge S
12360507.0000000 0.0001254 -0.0000399 0.0000154 -0.0000040
1850697.8000000 0.0003501 -0.0001115 0.0000431 -0.0000111
421131.4200000 0.0009182 -0.0002930 0.0001134 -0.0000292
119278.2600000 0.0022132 -0.0007081 0.0002740 -0.0000707
38912.2770000 0.0052537 -0.0016893 0.0006544 -0.0001689
14048.6820000 0.0124666 -0.0040398 0.0015651 -0.0004035
5480.6992000 0.0297706 -0.0098058 0.0038114 -0.0009851
2274.2055000 0.0694856 -0.0235684 0.0091796 -0.0023657
992.2412900 0.1490768 -0.0538821 0.0212059 -0.0054973
450.9996600 0.2672390 -0.1093039 0.0435954 -0.0112530
211.8202400 0.3413982 -0.1787172 0.0740931 -0.0194033
101.4110200 0.2353125 -0.1667879 0.0723978 -0.0187269
46.9140900 0.0505022 0.1102405 -0.0552386 0.0140815
23.5089500 -0.0017194 0.5327701 -0.3558186 0.1009262
11.6813110 0.0016793 0.4491280 -0.4294906 0.1227674
5.4345260 -0.0007899 0.0802648 0.1839053 -0.0594256
2.6088080 0.0003389 -0.0000026 0.7193170 -0.2989059
1.1984420 -0.0001429 0.0015904 0.3790653 -0.2869919
Ge S
0.3298080 1.0000000
Ge S
0.1554330 1.0000000
Ge S
0.0669130 1.0000000
Ge S
0.0263900 1.0000000
Ge P
24017.4660000 0.0001945 -0.0000752 0.0000148
5685.7175000 0.0008185 -0.0003171 0.0000623
1846.4859000 0.0035724 -0.0013878 0.0002745
706.2498100 0.0135752 -0.0053212 0.0010453
299.4561000 0.0447080 -0.0177878 0.0035310
136.4390400 0.1204056 -0.0494958 0.0097625
65.3901550 0.2486703 -0.1065591 0.0213795
32.3937350 0.3581298 -0.1630877 0.0323668
16.4156160 0.2933743 -0.1137000 0.0230092
8.2877870 0.0991565 0.1482356 -0.0385579
4.1126340 0.0091030 0.4298190 -0.0991983
1.9988540 0.0013896 0.4213163 -0.1227246
0.9442910 0.0000404 0.1539937 -0.0067912
Ge P
0.3412110 1.0000000
Ge P
0.1343500 1.0000000
Ge P
0.0517350 1.0000000
Ge P
0.0185500 1.0000000
Ge D
864.6741100 0.0001963
261.0376300 0.0016603
101.7703000 0.0089824
45.1166410 0.0332761
21.4306860 0.0916437
10.6598610 0.1882303
5.3922870 0.2792207
2.7044970 0.3112443
1.3285440 0.2561363
Ge D
0.6264520 1.0000000
Ge D
0.2660130 1.0000000
Ge D
0.1063000 1.0000000
Ge D
0.0397000 1.0000000
Ge F
0.5492000 1.0000000
Ge F
0.2190000 1.0000000
Ge F
0.0884000 1.0000000
Ge G
0.4681000 1.0000000
Ge G
0.2143000 1.0000000
end
basis "As_aug-cc-pVQZ-DK" SPHERICAL
As S
13600341.0000000 0.0001281 -0.0000410 0.0000160 -0.0000044
2036507.3000000 0.0003562 -0.0001140 0.0000446 -0.0000123
463432.7800000 0.0009301 -0.0002982 0.0001166 -0.0000323
131259.9400000 0.0022276 -0.0007162 0.0002800 -0.0000775
42819.1920000 0.0052458 -0.0016948 0.0006633 -0.0001837
15457.0190000 0.0123309 -0.0040157 0.0015724 -0.0004348
6028.4583000 0.0291843 -0.0096556 0.0037917 -0.0010514
2500.5599000 0.0677198 -0.0230687 0.0090817 -0.0025109
1090.6149000 0.1452401 -0.0526016 0.0209082 -0.0058149
495.6215400 0.2619983 -0.1070835 0.0431594 -0.0119527
232.8166900 0.3403199 -0.1765278 0.0738090 -0.0207383
111.6311800 0.2425280 -0.1715660 0.0752721 -0.0209056
52.2699500 0.0560425 0.0889297 -0.0451843 0.0122366
26.1498780 -0.0011099 0.5189430 -0.3442939 0.1048581
13.0187570 0.0016505 0.4676663 -0.4482416 0.1380268
6.1554320 -0.0007865 0.0928651 0.1391954 -0.0476628
2.9591270 0.0003373 0.0007983 0.7228593 -0.3236730
1.3738740 -0.0001501 0.0016437 0.4085359 -0.3260622
As S
0.4088500 1.0000000
As S
0.1945110 1.0000000
As S
0.0836410 1.0000000
As S
0.0324990 1.0000000
As P
25570.4180000 0.0002043 -0.0000801 0.0000178
6052.9237000 0.0008448 -0.0003324 0.0000738
1965.7002000 0.0036482 -0.0014389 0.0003210
751.7722900 0.0137712 -0.0054824 0.0012174
318.6814000 0.0452467 -0.0182841 0.0040936
145.1474900 0.1216992 -0.0508440 0.0113436
69.5411620 0.2509195 -0.1093204 0.0247398
34.4513760 0.3593791 -0.1665310 0.0374810
17.4606100 0.2908093 -0.1119705 0.0252354
8.8086090 0.0964509 0.1582078 -0.0462849
4.3786460 0.0084783 0.4394225 -0.1172897
2.1444050 0.0013971 0.4147421 -0.1395291
1.0293500 -0.0000365 0.1396396 0.0036001
As P
0.4046360 1.0000000
As P
0.1656220 1.0000000
As P
0.0656100 1.0000000
As P
0.0236980 1.0000000
As D
996.9796000 0.0001786
300.9851800 0.0015025
117.2347300 0.0082298
51.9569040 0.0311597
24.6894400 0.0876325
12.2951710 0.1843352
6.2446520 0.2794446
3.1554600 0.3157554
1.5680490 0.2578297
As D
0.7486470 1.0000000
As D
0.3191250 1.0000000
As D
0.1300000 1.0000000
As D
0.0531000 1.0000000
As F
0.2640000 1.0000000
As F
0.6440000 1.0000000
As F
0.1132000 1.0000000
As G
0.5465000 1.0000000
As G
0.2390000 1.0000000
end
basis "Se_aug-cc-pVQZ-DK" SPHERICAL
Se S
15011000.0000000 0.0001303 -0.0000419 0.0000165 -0.0000049
2247500.0000000 0.0003610 -0.0001161 0.0000459 -0.0000135
511450.0000000 0.0009384 -0.0003023 0.0001194 -0.0000350
144870.0000000 0.0022332 -0.0007214 0.0002850 -0.0000836
47261.0000000 0.0052164 -0.0016930 0.0006694 -0.0001966
17062.0000000 0.0121422 -0.0039731 0.0015720 -0.0004610
6654.5000000 0.0284669 -0.0094577 0.0037516 -0.0011032
2759.8000000 0.0656505 -0.0224521 0.0089320 -0.0026187
1203.2000000 0.1408188 -0.0510721 0.0204985 -0.0060460
546.5300000 0.2559985 -0.1044447 0.0425223 -0.0124885
256.6300000 0.3390371 -0.1739596 0.0733281 -0.0218509
123.1400000 0.2506722 -0.1764504 0.0781782 -0.0230412
58.2630000 0.0625857 0.0676008 -0.0349730 0.0098807
29.0230000 -0.0003178 0.5042927 -0.3325539 0.1074920
14.4650000 0.0015954 0.4849518 -0.4650068 0.1523472
6.9348000 -0.0007685 0.1062494 0.0975826 -0.0345796
3.3299000 0.0003278 0.0018677 0.7248941 -0.3461549
1.5600000 -0.0001531 0.0016392 0.4346646 -0.3630380
Se S
0.4929100 1.0000000
Se S
0.2352500 1.0000000
Se S
0.1003700 1.0000000
Se S
0.0381520 1.0000000
Se P
25217.0000000 0.0002334 -0.0000929 0.0000224
5969.9000000 0.0009661 -0.0003857 0.0000931
1938.9000000 0.0041635 -0.0016666 0.0004028
741.6600000 0.0156292 -0.0063216 0.0015268
314.5000000 0.0508446 -0.0208964 0.0050679
143.3100000 0.1342348 -0.0571845 0.0138956
68.6500000 0.2687028 -0.1195375 0.0293016
33.9950000 0.3654719 -0.1730980 0.0426207
17.1850000 0.2695391 -0.0894815 0.0205713
8.5740000 0.0766748 0.2131136 -0.0655065
4.2206000 0.0049392 0.4744642 -0.1440456
2.0521000 0.0012847 0.3768487 -0.1416899
0.9615600 -0.0001905 0.0889947 0.0680594
Se P
0.4215100 1.0000000
Se P
0.1762600 1.0000000
Se P
0.0706630 1.0000000
Se P
0.0265690 1.0000000
Se D
1143.4000000 0.0001630
345.3300000 0.0013598
134.4600000 0.0075189
59.5670000 0.0290814
28.2830000 0.0837798
14.0610000 0.1811677
7.1390000 0.2812152
3.6148000 0.3214168
1.8072000 0.2588963
Se D
0.8694400 1.0000000
Se D
0.3703600 1.0000000
Se D
0.1530000 1.0000000
Se D
0.0619000 1.0000000
Se F
0.2840000 1.0000000
Se F
0.7097000 1.0000000
Se F
0.1240000 1.0000000
Se G
0.5730000 1.0000000
Se G
0.2630000 1.0000000
end
basis "Br_aug-cc-pVQZ-DK" SPHERICAL
Br S
16475000.0000000 0.0001329 -0.0000429 0.0000171 -0.0000053
2466600.0000000 0.0003668 -0.0001185 0.0000473 -0.0000145
561310.0000000 0.0009494 -0.0003072 0.0001226 -0.0000377
158990.0000000 0.0022461 -0.0007289 0.0002908 -0.0000894
51869.0000000 0.0052073 -0.0016976 0.0006779 -0.0002085
18726.0000000 0.0120104 -0.0039484 0.0015780 -0.0004847
7303.6000000 0.0279010 -0.0093084 0.0037286 -0.0011486
3029.1000000 0.0638973 -0.0219410 0.0088178 -0.0027081
1320.8000000 0.1368623 -0.0497226 0.0201457 -0.0062245
600.0300000 0.2502349 -0.1019813 0.0419299 -0.0129000
281.9000000 0.3368755 -0.1711437 0.0727123 -0.0226984
135.5400000 0.2577522 -0.1802775 0.0806250 -0.0249048
64.8700000 0.0695754 0.0473692 -0.0252254 0.0072616
32.1290000 0.0007984 0.4879628 -0.3199661 0.1083844
16.0370000 0.0014489 0.5006495 -0.4794888 0.1650089
7.7849000 -0.0007014 0.1208402 0.0572749 -0.0201229
3.7247000 0.0002926 0.0032118 0.7253427 -0.3644571
1.7583000 -0.0001453 0.0015939 0.4588536 -0.3967725
Br S
0.5833100 1.0000000
Br S
0.2785600 1.0000000
Br S
0.1182900 1.0000000
Br S
0.0442700 1.0000000
Br P
26607.0000000 0.0002461 -0.0000993 0.0000257
6298.2000000 0.0010035 -0.0004062 0.0001050
2045.2000000 0.0042844 -0.0017392 0.0004497
782.1600000 0.0159811 -0.0065556 0.0016974
331.6300000 0.0518132 -0.0216064 0.0056053
151.1100000 0.1363384 -0.0589530 0.0153694
72.3920000 0.2717214 -0.1228123 0.0322002
35.8620000 0.3662189 -0.1761001 0.0466542
18.1340000 0.2655160 -0.0853725 0.0202782
9.0430000 0.0736289 0.2264412 -0.0742025
4.4500000 0.0044829 0.4859297 -0.1630600
2.1661000 0.0012090 0.3651096 -0.1454754
0.9962800 -0.0002215 0.0748584 0.1117576
Br P
0.4544300 1.0000000
Br P
0.1940400 1.0000000
Br P
0.0789970 1.0000000
Br P
0.0305130 1.0000000
Br D
1289.6000000 0.0001527
389.7500000 0.0012619
151.7600000 0.0070154
67.2230000 0.0275756
31.9130000 0.0809015
15.8570000 0.1786691
8.0545000 0.2826135
4.0887000 0.3259893
2.0556000 0.2592316
Br D
0.9950900 1.0000000
Br D
0.4231300 1.0000000
Br D
0.1779000 1.0000000
Br D
0.0829000 1.0000000
Br F
0.3407000 1.0000000
Br F
0.8257000 1.0000000
Br F
0.1748000 1.0000000
Br G
0.6491000 1.0000000
Br G
0.3110000 1.0000000
end
basis "Kr_aug-cc-pVQZ-DK" SPHERICAL
Kr S
18226108.0000000 0.0001346 -0.0000436 0.0000176 -0.0000056
2728802.5000000 0.0003699 -0.0001200 0.0000483 -0.0000154
620997.7100000 0.0009532 -0.0003098 0.0001248 -0.0000398
175899.5800000 0.0022414 -0.0007306 0.0002943 -0.0000939
57387.4970000 0.0051564 -0.0016882 0.0006806 -0.0002175
20717.1810000 0.0117831 -0.0038910 0.0015702 -0.0005010
8078.8899000 0.0271181 -0.0090818 0.0036720 -0.0011749
3349.5170000 0.0617018 -0.0212637 0.0086288 -0.0027527
1459.7812000 0.1320938 -0.0480311 0.0196348 -0.0063013
662.8939100 0.2433513 -0.0989321 0.0410530 -0.0131196
311.3921500 0.3342231 -0.1676847 0.0717503 -0.0232625
149.9375100 0.2660010 -0.1842099 0.0830652 -0.0266687
72.4982490 0.0783391 0.0259546 -0.0147751 0.0041194
35.5693540 0.0022830 0.4697271 -0.3060106 0.1076512
17.7666330 0.0012440 0.5159235 -0.4924458 0.1764312
8.7123830 -0.0006064 0.1369852 0.0173704 -0.0044879
4.1449710 0.0002445 0.0048179 0.7241199 -0.3791695
1.9696490 -0.0001311 0.0015158 0.4816145 -0.4281149
Kr S
0.6799520 1.0000000
Kr S
0.3245020 1.0000000
Kr S
0.1374410 1.0000000
Kr S
0.0503880 1.0000000
Kr P
28600.8310000 0.0002534 -0.0001036 0.0000281
6770.9912000 0.0010131 -0.0004157 0.0001129
2199.0489000 0.0042729 -0.0017585 0.0004774
841.1795700 0.0158146 -0.0065757 0.0017895
356.7663300 0.0511469 -0.0216222 0.0058901
162.6362000 0.1347035 -0.0590317 0.0161827
77.9660350 0.2695313 -0.1235313 0.0340172
38.6614890 0.3656351 -0.1782107 0.0497318
19.5767910 0.2680330 -0.0889368 0.0220555
9.7917610 0.0758652 0.2246505 -0.0778025
4.8353830 0.0047626 0.4903919 -0.1765263
2.3681250 0.0011771 0.3649839 -0.1520689
1.0899960 -0.0002294 0.0721021 0.1361487
Kr P
0.5045880 1.0000000
Kr P
0.2184550 1.0000000
Kr P
0.0899590 1.0000000
Kr P
0.0344570 1.0000000
Kr D
1437.7792000 0.0001457
434.2684600 0.0011947
168.9269900 0.0066778
74.7775350 0.0265666
35.5160240 0.0788804
17.6710510 0.1764128
9.0046110 0.2825681
4.5947730 0.3287200
2.3264860 0.2596116
Kr D
1.1332470 1.0000000
Kr D
0.4813070 1.0000000
Kr D
0.2053000 1.0000000
Kr D
0.1039000 1.0000000
Kr F
0.4130000 1.0000000
Kr F
0.9557000 1.0000000
Kr F
0.2256000 1.0000000
Kr G
0.7395000 1.0000000
Kr G
0.3590000 1.0000000
end
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