/usr/share/nwchem/libraries/aug-cc-pvtz-dk is in nwchem-data 6.6+r27746-2.
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2422 2423 2424 2425 2426 2427 2428 2429 2430 2431 2432 2433 2434 2435 2436 2437 2438 2439 2440 2441 2442 2443 2444 2445 2446 2447 2448 2449 2450 2451 2452 2453 2454 2455 2456 2457 2458 2459 2460 2461 2462 2463 2464 2465 2466 2467 2468 2469 2470 2471 2472 2473 2474 2475 2476 2477 2478 2479 2480 2481 2482 2483 2484 | # aug-cc-pVTZ-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)
# Y Zr Nb Mo Tc Ru Rh Pd : K.A. Peterson, D. Figgen, M. Dolg, H. Stoll, Energy-consistent relativistic pseudopotentials and correlation consistent basis sets for the 4d elements Y-Pd, Journal of Chemical Physics 126, 124101 (2007).
#
# 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)
# Y Zr Nb Mo Tc Ru Rh Pd : K.A. Peterson, D. Figgen, M. Dolg, H. Stoll, Energy-consistent relativistic pseudopotentials and correlation consistent basis sets for the 4d elements Y-Pd, Journal of Chemical Physics 126, 124101 (2007).
#
basis "H_aug-cc-pVTZ-DK" SPHERICAL
H S
33.8700000 0.0060773
5.0950000 0.0453176
1.1590000 0.2028364
H S
0.3258000 1.0000000
H S
0.1027000 1.0000000
H S
0.0252600 1.0000000
H P
1.4070000 1.0000000
H P
0.3880000 1.0000000
H P
0.1020000 1.0000000
H D
1.0570000 1.0000000
H D
0.2470000 1.0000000
end
basis "He_aug-cc-pVTZ-DK" SPHERICAL
He S
234.0000000 0.0026127
35.1600000 0.0195588
7.9890000 0.0910316
2.2120000 0.2720643
He S
0.6669000 1.0000000
He S
0.2089000 1.0000000
He S
0.0513800 1.0000000
He P
3.0440000 1.0000000
He P
0.7580000 1.0000000
He P
0.1993000 1.0000000
He D
1.9650000 1.0000000
He D
0.4592000 1.0000000
end
basis "Li_aug-cc-pVTZ-DK" SPHERICAL
Li S
5988.0000000 0.0001590 -0.0000248
898.9000000 0.0010523 -0.0001652
205.9000000 0.0053137 -0.0008272
59.2400000 0.0209831 -0.0033354
19.8700000 0.0664049 -0.0105312
7.4060000 0.1658220 -0.0281109
2.9300000 0.3150359 -0.0559366
1.1890000 0.3934631 -0.0992549
0.4798000 0.1908184 -0.1121221
Li S
0.0750900 1.0000000
Li S
0.0283200 1.0000000
Li S
0.0076000 1.0000000
Li P
3.2660000 0.0086331
0.6511000 0.0475337
0.1696000 0.2097708
Li P
0.0557800 1.0000000
Li P
0.0205000 1.0000000
Li P
0.0091000 1.0000000
Li D
0.1874000 1.0000000
Li D
0.0801000 1.0000000
Li D
0.0371000 1.0000000
Li F
0.1829000 1.0000000
Li F
0.0816000 1.0000000
end
basis "Be_aug-cc-pVTZ-DK" SPHERICAL
Be S
6863.0000000 0.0002897 -0.0000529
1030.0000000 0.0018847 -0.0003433
234.7000000 0.0095429 -0.0017537
66.5600000 0.0380762 -0.0070364
21.6900000 0.1200942 -0.0231606
7.7340000 0.2822115 -0.0581609
2.9160000 0.4273153 -0.1145859
1.1300000 0.2661276 -0.1357835
0.1101000 -0.0072870 0.5773731
Be S
0.2577000 1.0000000
Be S
0.0440900 1.0000000
Be S
0.0150300 1.0000000
Be P
7.4360000 0.0107482
1.5770000 0.0628561
0.4352000 0.2481982
Be P
0.1438000 1.0000000
Be P
0.0499400 1.0000000
Be P
0.0070600 1.0000000
Be D
0.3480000 1.0000000
Be D
0.1803000 1.0000000
Be D
0.0654000 1.0000000
Be F
0.3250000 1.0000000
Be F
0.1533000 1.0000000
end
basis "B_aug-cc-pVTZ-DK" SPHERICAL
B S
5473.0000000 0.0006618 -0.0001338
820.9000000 0.0044078 -0.0008927
186.8000000 0.0221381 -0.0045253
52.8300000 0.0846659 -0.0177437
17.0800000 0.2387201 -0.0537048
5.9990000 0.4349692 -0.1190598
2.2080000 0.3416948 -0.1656727
0.2415000 -0.0095262 0.5959798
B S
0.5879000 1.0000000
B S
0.0861000 1.0000000
B S
0.0291400 1.0000000
B P
12.0500000 0.0131399
2.6130000 0.0799035
0.7475000 0.2772102
B P
0.2385000 1.0000000
B P
0.0769800 1.0000000
B P
0.0209600 1.0000000
B D
0.6610000 1.0000000
B D
0.1990000 1.0000000
B D
0.0604000 1.0000000
B F
0.4900000 1.0000000
B F
0.1630000 1.0000000
end
basis "C_aug-cc-pVTZ-DK" SPHERICAL
C S
8236.0000000 0.0006772 -0.0001445
1235.0000000 0.0042785 -0.0009156
280.8000000 0.0213576 -0.0046031
79.2700000 0.0821858 -0.0182284
25.5900000 0.2350715 -0.0558690
8.9970000 0.4342613 -0.1269889
3.3190000 0.3457333 -0.1701050
0.3643000 -0.0089547 0.5986760
C S
0.9059000 1.0000000
C S
0.1285000 1.0000000
C S
0.0440200 1.0000000
C P
18.7100000 0.0140738
4.1330000 0.0869016
1.2000000 0.2902016
C P
0.3827000 1.0000000
C P
0.1209000 1.0000000
C P
0.0356900 1.0000000
C D
1.0970000 1.0000000
C D
0.3180000 1.0000000
C D
0.1000000 1.0000000
C F
0.7610000 1.0000000
C F
0.2680000 1.0000000
end
basis "N_aug-cc-pVTZ-DK" SPHERICAL
N S
11420.0000000 0.0007127 -0.0001573
1712.0000000 0.0042813 -0.0009485
389.3000000 0.0211421 -0.0047127
110.0000000 0.0811887 -0.0186658
35.5700000 0.2334368 -0.0575021
12.5400000 0.4333154 -0.1322177
4.6440000 0.3469116 -0.1721464
0.5118000 -0.0084838 0.5999371
N S
1.2930000 1.0000000
N S
0.1787000 1.0000000
N S
0.0576000 1.0000000
N P
26.6300000 0.0147368
5.9480000 0.0918329
1.7420000 0.2986885
N P
0.5550000 1.0000000
N P
0.1725000 1.0000000
N P
0.0491000 1.0000000
N D
1.6540000 1.0000000
N D
0.4690000 1.0000000
N D
0.1510000 1.0000000
N F
1.0930000 1.0000000
N F
0.3640000 1.0000000
end
basis "O_aug-cc-pVTZ-DK" SPHERICAL
O S
15330.0000000 0.0007428 -0.0001688
2299.0000000 0.0042405 -0.0009679
522.4000000 0.0207194 -0.0047549
147.3000000 0.0797931 -0.0189126
47.5500000 0.2311816 -0.0586914
16.7600000 0.4328845 -0.1366626
6.2070000 0.3495073 -0.1752353
0.6882000 -0.0081229 0.6033925
O S
1.7520000 1.0000000
O S
0.2384000 1.0000000
O S
0.0737600 1.0000000
O P
34.4600000 0.0160267
7.7490000 0.0998490
2.2800000 0.3105086
O P
0.7156000 1.0000000
O P
0.2140000 1.0000000
O P
0.0597400 1.0000000
O D
2.3140000 1.0000000
O D
0.6450000 1.0000000
O D
0.2140000 1.0000000
O F
1.4280000 1.0000000
O F
0.5000000 1.0000000
end
basis "F_aug-cc-pVTZ-DK" SPHERICAL
F S
19500.0000000 0.0007913 -0.0001835
2923.0000000 0.0043210 -0.0010071
664.5000000 0.0208039 -0.0048719
187.5000000 0.0797933 -0.0193323
60.6200000 0.2310785 -0.0599582
21.4200000 0.4325780 -0.1402744
7.9500000 0.3489945 -0.1761052
0.8815000 -0.0078525 0.6049737
F S
2.2570000 1.0000000
F S
0.3041000 1.0000000
F S
0.0915800 1.0000000
F P
43.8800000 0.0168000
9.9260000 0.1046299
2.9300000 0.3172873
F P
0.9132000 1.0000000
F P
0.2672000 1.0000000
F P
0.0736100 1.0000000
F D
3.1070000 1.0000000
F D
0.8550000 1.0000000
F D
0.2920000 1.0000000
F F
1.9170000 1.0000000
F F
0.7240000 1.0000000
end
basis "Ne_aug-cc-pVTZ-DK" SPHERICAL
Ne S
24350.0000000 0.0008358 -0.0001967
3650.0000000 0.0043745 -0.0010354
829.6000000 0.0207423 -0.0049308
234.0000000 0.0793936 -0.0195454
75.6100000 0.2304832 -0.0607585
26.7300000 0.4323621 -0.1428460
9.9270000 0.3494274 -0.1768425
1.1020000 -0.0075967 0.6057343
Ne S
2.8360000 1.0000000
Ne S
0.3782000 1.0000000
Ne S
0.1133000 1.0000000
Ne P
54.7000000 0.0173278
12.4300000 0.1078707
3.6790000 0.3217252
Ne P
1.1430000 1.0000000
Ne P
0.3300000 1.0000000
Ne P
0.0917500 1.0000000
Ne D
4.0140000 1.0000000
Ne D
1.0960000 1.0000000
Ne D
0.3860000 1.0000000
Ne F
2.5440000 1.0000000
Ne F
1.0840000 1.0000000
end
basis "Na_aug-cc-pVTZ-DK" SPHERICAL
Na S
423000.0000000 0.0000890 -0.0000218 0.0000033
63340.0000000 0.0003055 -0.0000749 0.0000113
14410.0000000 0.0010495 -0.0002571 0.0000387
4077.0000000 0.0035692 -0.0008795 0.0001320
1328.0000000 0.0118412 -0.0029209 0.0004406
478.6000000 0.0361339 -0.0091129 0.0013683
186.2000000 0.0969663 -0.0251502 0.0038100
76.9200000 0.2144124 -0.0610296 0.0092122
33.3200000 0.3483759 -0.1167017 0.0180161
15.0000000 0.3233780 -0.1621266 0.0251437
6.8690000 0.1120091 -0.0422846 0.0072823
2.6830000 0.0070223 0.3395466 -0.0616094
1.1090000 0.0005966 0.5607534 -0.1163041
0.0601500 -0.0000050 0.0040000 0.6290489
Na S
0.4540000 1.0000000
Na S
0.0238200 1.0000000
Na S
0.0066500 1.0000000
Na P
243.3000000 0.0023360 -0.0002316
57.3900000 0.0175708 -0.0017602
18.1000000 0.0776875 -0.0077836
6.5750000 0.2192534 -0.0225358
2.5210000 0.3784065 -0.0384212
0.9607000 0.3946998 -0.0450032
0.3512000 0.1604432 -0.0191964
0.0982700 0.0023645 0.1827235
Na P
0.0373400 1.0000000
Na P
0.0150000 1.0000000
Na P
0.0070000 1.0000000
Na D
0.1367000 1.0000000
Na D
0.0636000 1.0000000
Na D
0.0223000 1.0000000
Na F
0.1397000 1.0000000
Na F
0.0714000 1.0000000
end
basis "Mg_aug-cc-pVTZ-DK" SPHERICAL
Mg S
164900.0000000 0.0002422 -0.0000614 0.0000118
24710.0000000 0.0009215 -0.0002342 0.0000451
5628.0000000 0.0035555 -0.0009030 0.0001742
1596.0000000 0.0131266 -0.0033736 0.0006501
521.0000000 0.0438767 -0.0114009 0.0022034
188.0000000 0.1242674 -0.0341221 0.0066013
73.0100000 0.2754606 -0.0831202 0.0162441
29.9000000 0.4008546 -0.1595571 0.0316427
12.5400000 0.2632257 -0.1513356 0.0312732
4.3060000 0.0330029 0.1935020 -0.0444516
1.8260000 -0.0043711 0.5798608 -0.1516479
0.7417000 0.0020420 0.3696639 -0.2163940
0.0761200 0.0007009 -0.0115917 0.5453010
Mg S
0.1457000 1.0000000
Mg S
0.0331000 1.0000000
Mg S
0.0129000 1.0000000
Mg P
316.9000000 0.0021856 -0.0003462
74.8600000 0.0164985 -0.0026128
23.7200000 0.0742262 -0.0119341
8.6690000 0.2145337 -0.0349344
3.3630000 0.3820475 -0.0637955
1.3100000 0.3978887 -0.0700523
0.4911000 0.1528155 -0.0382229
0.2364000 -0.0043175 0.1775221
Mg P
0.0873300 1.0000000
Mg P
0.0323700 1.0000000
Mg P
0.0074500 1.0000000
Mg D
0.1260000 1.0000000
Mg D
0.2940000 1.0000000
Mg D
0.0468000 1.0000000
Mg F
0.2520000 1.0000000
Mg F
0.0940000 1.0000000
end
basis "Al_aug-cc-pVTZ-DK" SPHERICAL
Al S
205500.0000000 0.0002486 -0.0000649 0.0000150
30780.0000000 0.0009183 -0.0002401 0.0000554
7006.0000000 0.0034388 -0.0009000 0.0002080
1985.0000000 0.0124309 -0.0032826 0.0007579
649.1000000 0.0411372 -0.0110170 0.0025517
235.0000000 0.1165198 -0.0327430 0.0075909
91.6200000 0.2617217 -0.0809702 0.0189792
37.6700000 0.3953985 -0.1571116 0.0373779
15.9100000 0.2827977 -0.1667395 0.0415027
5.8500000 0.0440595 0.1299949 -0.0362454
2.5420000 -0.0048440 0.5619410 -0.1759455
1.0570000 0.0025850 0.4337633 -0.2747958
0.1455000 0.0007132 -0.0111008 0.6521109
Al S
0.2931000 1.0000000
Al S
0.0565000 1.0000000
Al S
0.0221000 1.0000000
Al P
444.4000000 0.0017470 -0.0003076
105.1000000 0.0133061 -0.0024646
33.4700000 0.0616623 -0.0109375
12.3300000 0.1882350 -0.0364711
4.8690000 0.3604280 -0.0640394
1.9610000 0.4080722 -0.0970652
0.1888000 0.0097994 0.5027104
Al P
0.7834000 1.0000000
Al P
0.0555700 1.0000000
Al P
0.0146000 1.0000000
Al D
0.1090000 1.0000000
Al D
0.3330000 1.0000000
Al D
0.0356000 1.0000000
Al F
0.2440000 1.0000000
Al F
0.0858000 1.0000000
end
basis "Si_aug-cc-pVTZ-DK" SPHERICAL
Si S
254900.0000000 0.0002529 -0.0000676 0.0000173
38190.0000000 0.0009090 -0.0002434 0.0000624
8690.0000000 0.0033025 -0.0008863 0.0002272
2462.0000000 0.0116759 -0.0031552 0.0008085
804.8000000 0.0383795 -0.0105363 0.0027076
291.3000000 0.1092047 -0.0312848 0.0080506
113.6000000 0.2490127 -0.0785245 0.0204261
46.7500000 0.3899473 -0.1546506 0.0408728
19.8200000 0.2998830 -0.1786818 0.0494300
7.7080000 0.0553498 0.0834192 -0.0259952
3.3400000 -0.0039710 0.5485415 -0.1915191
1.4020000 0.0025494 0.4767448 -0.3167253
0.2070000 0.0006001 -0.0103212 0.6807332
Si S
0.4387000 1.0000000
Si S
0.0794400 1.0000000
Si S
0.0330000 1.0000000
Si P
481.5000000 0.0020745 -0.0004381
113.9000000 0.0156644 -0.0034247
36.2300000 0.0719518 -0.0154023
13.3400000 0.2134897 -0.0489931
5.2520000 0.3902729 -0.0854192
2.1200000 0.3932155 -0.1119097
0.2528000 0.0039858 0.5513707
Si P
0.8561000 1.0000000
Si P
0.0788900 1.0000000
Si P
0.0237000 1.0000000
Si D
0.1590000 1.0000000
Si D
0.4810000 1.0000000
Si D
0.0556000 1.0000000
Si F
0.3360000 1.0000000
Si F
0.1250000 1.0000000
end
basis "P_aug-cc-pVTZ-DK" SPHERICAL
P S
312400.0000000 0.0002571 -0.0000702 -0.0000193
46800.0000000 0.0009020 -0.0002465 -0.0000677
10650.0000000 0.0031853 -0.0008732 -0.0002401
3018.0000000 0.0110055 -0.0030327 -0.0008334
986.8000000 0.0358359 -0.0100473 -0.0027699
357.4000000 0.1021861 -0.0297436 -0.0082076
139.6000000 0.2357207 -0.0754666 -0.0210652
57.6300000 0.3815204 -0.1504688 -0.0426310
24.6000000 0.3156027 -0.1878391 -0.0558250
10.1200000 0.0699621 0.0403987 0.0140284
4.2830000 -0.0017854 0.5308169 0.1981170
1.8050000 0.0021312 0.5151652 0.3517465
0.2782000 0.0004255 -0.0089109 -0.7008474
P S
0.6158000 1.0000000
P S
0.1055000 1.0000000
P S
0.0409000 1.0000000
P P
504.9000000 0.0025366 -0.0006028
119.4000000 0.0189426 -0.0045552
37.9600000 0.0856706 -0.0208047
13.9500000 0.2451121 -0.0618635
5.4570000 0.4225698 -0.1088145
2.1770000 0.3677769 -0.1052149
0.2877000 -0.0037587 0.5764654
P P
0.8010000 1.0000000
P P
0.0971400 1.0000000
P P
0.0307000 1.0000000
P D
0.2160000 1.0000000
P D
0.6520000 1.0000000
P D
0.0775000 1.0000000
P F
0.4520000 1.0000000
P F
0.1650000 1.0000000
end
basis "S_aug-cc-pVTZ-DK" SPHERICAL
S S
374100.0000000 0.0002638 -0.0000733 0.0000213
56050.0000000 0.0009062 -0.0002521 0.0000732
12760.0000000 0.0031247 -0.0008725 0.0002535
3615.0000000 0.0105603 -0.0029604 0.0008599
1183.0000000 0.0340035 -0.0097096 0.0028283
428.8000000 0.0969219 -0.0286229 0.0083497
167.8000000 0.2252582 -0.0731204 0.0215638
69.4700000 0.3735512 -0.1470961 0.0440714
29.8400000 0.3262878 -0.1935729 0.0607406
12.7200000 0.0836129 0.0128266 -0.0051710
5.2440000 0.0004429 0.5194749 -0.2066834
2.2190000 0.0016215 0.5375512 -0.3796525
0.3490000 0.0002957 -0.0088273 0.7139336
S S
0.7767000 1.0000000
S S
0.1322000 1.0000000
S S
0.0497000 1.0000000
S P
574.4000000 0.0026583 -0.0006804
135.8000000 0.0197601 -0.0050630
43.1900000 0.0893840 -0.0234889
15.8700000 0.2552538 -0.0686526
6.2080000 0.4337250 -0.1237698
2.4830000 0.3541224 -0.0963932
0.3229000 -0.0050047 0.5688332
S P
0.8688000 1.0000000
S P
0.1098000 1.0000000
S P
0.0351000 1.0000000
S D
0.2690000 1.0000000
S D
0.8190000 1.0000000
S D
0.1010000 1.0000000
S F
0.5570000 1.0000000
S F
0.2180000 1.0000000
end
basis "Cl_aug-cc-pVTZ-DK" SPHERICAL
Cl S
456100.0000000 0.0002645 -0.0000747 0.0000226
68330.0000000 0.0008905 -0.0002515 0.0000761
15550.0000000 0.0029934 -0.0008492 0.0002572
4405.0000000 0.0098871 -0.0028128 0.0008515
1439.0000000 0.0315606 -0.0091519 0.0027786
520.4000000 0.0903711 -0.0269903 0.0082052
203.1000000 0.2134406 -0.0699330 0.0214933
83.9600000 0.3646772 -0.1426906 0.0445276
36.2000000 0.3377387 -0.1978853 0.0646680
15.8300000 0.1006810 -0.0143283 0.0041911
6.3340000 0.0030732 0.5036507 -0.2092752
2.6940000 0.0010373 0.5584234 -0.4033247
0.4313000 0.0001520 -0.0080500 0.7256082
Cl S
0.9768000 1.0000000
Cl S
0.1625000 1.0000000
Cl S
0.0591000 1.0000000
Cl P
663.3000000 0.0026741 -0.0007253
156.8000000 0.0197715 -0.0053474
49.9800000 0.0894991 -0.0249761
18.4200000 0.2567502 -0.0730005
7.2400000 0.4366374 -0.1338923
2.9220000 0.3493206 -0.0940334
0.3818000 -0.0045545 0.5640464
Cl P
1.0220000 1.0000000
Cl P
0.1301000 1.0000000
Cl P
0.0419000 1.0000000
Cl D
1.0460000 1.0000000
Cl D
0.3440000 1.0000000
Cl D
0.1350000 1.0000000
Cl F
0.7060000 1.0000000
Cl F
0.3120000 1.0000000
end
basis "Ar_aug-cc-pVTZ-DK" SPHERICAL
Ar S
545000.0000000 0.0002676 -0.0000766 0.0000239
81640.0000000 0.0008851 -0.0002534 0.0000792
18580.0000000 0.0029115 -0.0008375 0.0002620
5261.0000000 0.0094107 -0.0027127 0.0008483
1717.0000000 0.0297252 -0.0087370 0.0027402
619.9000000 0.0852189 -0.0257215 0.0080774
241.6000000 0.2035465 -0.0672613 0.0213514
99.7900000 0.3562637 -0.1389310 0.0447653
43.1500000 0.3461000 -0.2003327 0.0675613
19.1400000 0.1164162 -0.0353876 0.0119876
7.4880000 0.0055038 0.4896428 -0.2109174
3.2050000 0.0004726 0.5732040 -0.4221521
0.5204000 0.0000270 -0.0070177 0.7337362
Ar S
1.1960000 1.0000000
Ar S
0.1954000 1.0000000
Ar S
0.0685000 1.0000000
Ar P
761.8000000 0.0026746 -0.0007530
180.2000000 0.0196563 -0.0055091
57.5000000 0.0892268 -0.0258919
21.2400000 0.2572532 -0.0759587
8.3880000 0.4383940 -0.1409826
3.4160000 0.3463553 -0.0923338
0.4523000 -0.0052053 0.5617501
Ar P
1.2060000 1.0000000
Ar P
0.1545000 1.0000000
Ar P
0.0487000 1.0000000
Ar D
0.4100000 1.0000000
Ar D
1.2540000 1.0000000
Ar D
0.1690000 1.0000000
Ar F
0.8900000 1.0000000
Ar F
0.4060000 1.0000000
end
basis "Sc_aug-cc-pVTZ-DK" SPHERICAL
Sc S
2715278.0000000 0.0001060 -0.0000610 0.0000120 -0.0000030 -0.0000050 -0.0000080
406598.4000000 0.0003170 -0.0001820 0.0000360 -0.0000090 -0.0000150 -0.0000240
92530.0400000 0.0009050 -0.0005200 0.0001020 -0.0000250 -0.0000430 -0.0000670
26207.9200000 0.0024640 -0.0014170 0.0002800 -0.0000680 -0.0001190 -0.0001900
8549.4290000 0.0067800 -0.0039120 0.0007740 -0.0001870 -0.0003170 -0.0004920
3085.9750000 0.0186790 -0.0108530 0.0021630 -0.0005230 -0.0009330 -0.0015120
1203.1720000 0.0494180 -0.0291550 0.0058830 -0.0014240 -0.0023690 -0.0036160
498.4869000 0.1172100 -0.0716000 0.0148870 -0.0035970 -0.0065510 -0.0107900
216.7360000 0.2280410 -0.1504450 0.0331320 -0.0080330 -0.0129980 -0.0193510
97.8747600 0.3098720 -0.2435420 0.0602850 -0.0145980 -0.0278890 -0.0476760
45.2043300 0.2175500 -0.2334530 0.0674590 -0.0165140 -0.0226520 -0.0281580
20.2118700 0.0724860 0.0449970 -0.0250150 0.0062890 -0.0046730 -0.0279470
9.5747510 0.1159500 0.4960340 -0.2708040 0.0682630 0.1586420 0.3104550
4.5403460 0.1166380 0.4848560 -0.4320030 0.1165590 0.1412640 0.1769890
1.9956870 0.0198230 0.0875670 0.0764930 -0.0299490 0.0934350 0.2158550
0.9422150 -0.0004880 -0.0052830 0.7030970 -0.2308390 -0.8973280 -2.3880850
0.4178450 0.0001830 0.0006420 0.4425890 -0.3023230 0.0597060 2.3878380
0.0957610 -0.0000700 -0.0006970 0.0281380 0.2699030 2.3097260 0.8272680
0.0513510 0.0000630 0.0005790 -0.0122190 0.5919260 -1.2862210 -3.3417860
Sc S
0.0238780 1.0000000
Sc S
0.0111000 1.0000000
Sc P
10592.1900000 0.0001010 -0.0000330 -0.0000080 0.0000100 0.0000200
2507.5330000 0.0005310 -0.0001740 -0.0000420 0.0000520 0.0000990
814.4571000 0.0026120 -0.0008600 -0.0002100 0.0002530 0.0005400
311.5195000 0.0106240 -0.0035150 -0.0008550 0.0010510 0.0019760
131.9617000 0.0359750 -0.0120540 -0.0029520 0.0035550 0.0076190
59.9871800 0.0992420 -0.0340690 -0.0083120 0.0102180 0.0189350
28.6625000 0.2117340 -0.0752130 -0.0185310 0.0222040 0.0488650
14.1085100 0.3300720 -0.1224250 -0.0300330 0.0372860 0.0648610
7.1037060 0.3297560 -0.1293380 -0.0326410 0.0378240 0.1074880
3.6092000 0.1568380 0.0162740 0.0083480 -0.0049720 -0.0607580
1.7760700 0.0218050 0.3101820 0.0879920 -0.1112850 -0.1669220
0.8547600 -0.0017970 0.4626890 0.1519130 -0.1627100 -0.7590390
0.4022390 -0.0014350 0.3035190 0.0964060 -0.1826910 0.6295020
0.1546800 -0.0003000 0.0505150 -0.2563870 0.3998710 1.1637940
0.0648880 0.0000370 -0.0043930 -0.5874490 0.6854100 -1.0239170
Sc P
0.0263010 1.0000000
Sc P
0.0106600 1.0000000
Sc D
50.6542000 0.0042520 -0.0043960 0.0057630
14.7325000 0.0274650 -0.0282630 0.0364360
5.1804600 0.0992270 -0.1047920 0.1387320
2.0195900 0.2299670 -0.2343530 0.3008260
0.7992190 0.3442870 -0.3255090 0.3149790
0.3053160 0.3736260 -0.0699950 -0.7436330
0.1104440 0.2680210 0.5949220 -0.2346380
Sc D
0.0370650 1.0000000
Sc D
0.0124400 1.0000000
Sc F
0.7126000 1.0000000
Sc F
0.1636000 1.0000000
Sc F
0.0406300 1.0000000
Sc G
0.4112000 1.0000000
Sc G
0.0947300 1.0000000
end
basis "Ti_aug-cc-pVTZ-DK" SPHERICAL
Ti S
3014643.0000000 0.0001120 -0.0000630 0.0000130 -0.0000030 -0.0000060 -0.0000090
451432.9000000 0.0003320 -0.0001890 0.0000380 -0.0000090 -0.0000170 -0.0000270
102733.8000000 0.0009400 -0.0005350 0.0001090 -0.0000260 -0.0000480 -0.0000750
29098.1700000 0.0025320 -0.0014430 0.0002940 -0.0000700 -0.0001310 -0.0002080
9492.3300000 0.0068790 -0.0039330 0.0008030 -0.0001910 -0.0003460 -0.0005370
3426.3460000 0.0187490 -0.0107960 0.0022200 -0.0005260 -0.0010090 -0.0016170
1335.8960000 0.0492940 -0.0288290 0.0059990 -0.0014240 -0.0025320 -0.0038870
553.5026000 0.1166940 -0.0706740 0.0151490 -0.0035930 -0.0070420 -0.0114190
240.6925000 0.2273250 -0.1487780 0.0337330 -0.0080220 -0.0138290 -0.0208780
108.7293000 0.3105540 -0.2420600 0.0615630 -0.0146460 -0.0302210 -0.0503970
50.2645700 0.2205840 -0.2347210 0.0694620 -0.0166610 -0.0239810 -0.0320930
22.5800400 0.0732470 0.0422060 -0.0241550 0.0058890 -0.0071850 -0.0269460
10.7143200 0.1131540 0.4983350 -0.2789840 0.0693470 0.1758840 0.3275740
5.0935460 0.1136590 0.4868870 -0.4386710 0.1159210 0.1462460 0.2147230
2.2441830 0.0193160 0.0879040 0.0909060 -0.0327170 0.0971840 0.1170160
1.0595700 -0.0004650 -0.0052640 0.7091310 -0.2334140 -1.0017360 -2.4080240
0.4688490 0.0001590 0.0005520 0.4311640 -0.2869410 0.1999570 2.5936190
0.1061430 -0.0000590 -0.0006280 0.0258980 0.2839540 2.2181040 0.1447480
0.0552620 0.0000620 0.0005530 -0.0110070 0.5841130 -1.3423230 -2.5253120
Ti S
0.0254650 1.0000000
Ti S
0.0117300 1.0000000
Ti P
11912.0300000 0.0001040 -0.0000350 0.0000080 0.0000100 0.0000210
2819.9470000 0.0005330 -0.0001790 0.0000430 0.0000540 0.0001010
915.9479000 0.0025880 -0.0008700 0.0002090 0.0002610 0.0005360
350.3842000 0.0104700 -0.0035410 0.0008480 0.0010710 0.0019840
148.4825000 0.0354710 -0.0121500 0.0029250 0.0036390 0.0075290
67.5394400 0.0981640 -0.0344710 0.0082760 0.0104610 0.0191510
32.3033200 0.2106310 -0.0765940 0.0185500 0.0229850 0.0486770
15.9278600 0.3301970 -0.1256220 0.0303400 0.0386720 0.0671790
8.0380350 0.3305000 -0.1320480 0.0327150 0.0394990 0.1039430
4.0939160 0.1571860 0.0193960 -0.0087200 -0.0068990 -0.0555620
2.0223900 0.0219670 0.3164550 -0.0886360 -0.1146250 -0.1916650
0.9761020 -0.0017610 0.4614890 -0.1491650 -0.1708870 -0.6969070
0.4595950 -0.0014300 0.2980100 -0.0932320 -0.1652610 0.5747490
0.1771950 -0.0002900 0.0495170 0.2507080 0.4058580 1.1704990
0.0734420 0.0000340 -0.0041080 0.5861800 0.6742340 -1.0063770
Ti P
0.0293340 1.0000000
Ti P
0.0117200 1.0000000
Ti D
64.3402000 0.0038830 -0.0039790 0.0063860
18.8418000 0.0262040 -0.0267640 0.0433010
6.7198300 0.0968870 -0.1018940 0.1702500
2.6561300 0.2316310 -0.2371110 0.3719460
1.0736800 0.3519720 -0.3132860 0.2303500
0.4205570 0.3725630 -0.0465630 -0.7820270
0.1548170 0.2505630 0.5840720 -0.1235850
Ti D
0.0514900 1.0000000
Ti D
0.0171200 1.0000000
Ti F
1.2274000 1.0000000
Ti F
0.2788000 1.0000000
Ti F
0.0806900 1.0000000
Ti G
0.7092000 1.0000000
Ti G
0.2041300 1.0000000
end
basis "V_aug-cc-pVTZ-DK" SPHERICAL
V S
3321857.0000000 0.0001180 -0.0000660 0.0000140 -0.0000030 -0.0000060 -0.0000100
497435.6000000 0.0003490 -0.0001940 0.0000410 -0.0000100 -0.0000180 -0.0000290
113202.7000000 0.0009820 -0.0005450 0.0001150 -0.0000270 -0.0000510 -0.0000810
32063.3300000 0.0026180 -0.0014570 0.0003080 -0.0000720 -0.0001410 -0.0002240
10459.6200000 0.0070320 -0.0039270 0.0008330 -0.0001940 -0.0003660 -0.0005750
3775.5060000 0.0189660 -0.0106680 0.0022780 -0.0005300 -0.0010610 -0.0017020
1472.0400000 0.0495440 -0.0283160 0.0061170 -0.0014250 -0.0026350 -0.0040970
609.9331000 0.1170070 -0.0692880 0.0154080 -0.0035890 -0.0073430 -0.0118930
265.2634000 0.2280590 -0.1461110 0.0343010 -0.0080030 -0.0143270 -0.0220220
119.8607000 0.3128050 -0.2389450 0.0627220 -0.0146610 -0.0316410 -0.0524010
55.4489100 0.2243300 -0.2339170 0.0710470 -0.0167040 -0.0247500 -0.0349980
24.9837200 0.0735890 0.0421070 -0.0241190 0.0057060 -0.0086380 -0.0258510
11.8805600 0.1075150 0.5024910 -0.2872100 0.0703560 0.1872210 0.3416980
5.6603110 0.1073700 0.4878150 -0.4426090 0.1145620 0.1479670 0.2399620
2.4957030 0.0180480 0.0873120 0.1068750 -0.0359500 0.0933070 0.0310030
1.1778660 -0.0004330 -0.0053530 0.7133290 -0.2344200 -1.0567540 -2.3835830
0.5200440 0.0001240 0.0004350 0.4194430 -0.2726820 0.2916520 2.6992870
0.1159650 -0.0000460 -0.0005700 0.0238310 0.2965280 2.1339990 -0.2788310
0.0589380 0.0000590 0.0005410 -0.0098830 0.5772100 -1.3543780 -1.9836530
V S
0.0269460 1.0000000
V S
0.0123200 1.0000000
V P
13273.2000000 0.0001080 -0.0000370 0.0000090 0.0000110 0.0000230
3142.1260000 0.0005390 -0.0001840 0.0000440 0.0000560 0.0001070
1020.5880000 0.0025820 -0.0008830 0.0002140 0.0002660 0.0005570
390.4407000 0.0103900 -0.0035760 0.0008620 0.0010870 0.0020550
165.5043000 0.0351890 -0.0122640 0.0029720 0.0036880 0.0077880
75.3200600 0.0975890 -0.0348910 0.0084410 0.0106400 0.0198910
36.0550300 0.2102360 -0.0778890 0.0189950 0.0234680 0.0507500
17.8043600 0.3306940 -0.1284150 0.0312890 0.0397630 0.0705330
9.0029290 0.3306980 -0.1338960 0.0333380 0.0401880 0.1081080
4.5945440 0.1567000 0.0231590 -0.0100750 -0.0080990 -0.0606770
2.2767600 0.0218570 0.3220750 -0.0925620 -0.1183280 -0.2162910
1.1011780 -0.0017680 0.4598860 -0.1488610 -0.1730030 -0.6786280
0.5186380 -0.0014570 0.2931220 -0.0823020 -0.1539630 0.6035630
0.2005740 -0.0002830 0.0484450 0.2504590 0.4118200 1.1148540
0.0812170 0.0000310 -0.0037030 0.5799250 0.6696520 -0.9880720
V P
0.0317330 1.0000000
V P
0.0124000 1.0000000
V D
78.2841000 0.0035870 -0.0038180 0.0059800
23.0120000 0.0249740 -0.0265310 0.0417790
8.2901600 0.0940290 -0.1030470 0.1689470
3.3079100 0.2290420 -0.2466900 0.3831330
1.3555500 0.3518030 -0.3129250 0.2118890
0.5392580 0.3708890 -0.0275810 -0.7715530
0.2012550 0.2485580 0.5660110 -0.1298600
V D
0.0671460 1.0000000
V D
0.0224000 1.0000000
V F
1.7488000 1.0000000
V F
0.4057000 1.0000000
V F
0.1281300 1.0000000
V G
1.1127000 1.0000000
V G
0.3721200 1.0000000
end
basis "Cr_aug-cc-pVTZ-DK" SPHERICAL
Cr S
6177194.0000000 0.0000840 -0.0000460 0.0000100 -0.0000020 0.0000040 -0.0000070
924929.5000000 0.0002410 -0.0001340 0.0000290 -0.0000070 0.0000130 -0.0000210
210486.5000000 0.0006580 -0.0003640 0.0000780 -0.0000180 0.0000360 -0.0000580
59620.0500000 0.0016730 -0.0009270 0.0002000 -0.0000450 0.0000880 -0.0001450
19450.7600000 0.0042480 -0.0023610 0.0005110 -0.0001170 0.0002390 -0.0003840
7022.0560000 0.0108890 -0.0060760 0.0013170 -0.0002980 0.0005570 -0.0009370
2738.7630000 0.0278590 -0.0157230 0.0034470 -0.0007900 0.0016820 -0.0026480
1135.8140000 0.0678880 -0.0390780 0.0086680 -0.0019570 0.0034900 -0.0060270
495.0923000 0.1468020 -0.0887110 0.0204950 -0.0047250 0.0105120 -0.0162070
224.7487000 0.2556230 -0.1701120 0.0417010 -0.0093680 0.0153920 -0.0279550
105.3836000 0.2984080 -0.2472980 0.0693000 -0.0162500 0.0402770 -0.0593480
50.1935900 0.1745600 -0.1863810 0.0581890 -0.0125490 0.0073940 -0.0278590
22.2495700 0.0696900 0.1584390 -0.0761810 0.0155500 0.0140570 0.0170670
10.9826500 0.1141840 0.5481250 -0.3561380 0.0916910 -0.2936730 0.4205010
5.3836650 0.0840700 0.3885790 -0.3726510 0.0854260 0.0030100 0.2026980
2.3436850 0.0099260 0.0492810 0.2838030 -0.0662500 -0.1758500 -0.4517940
1.1052020 -0.0003160 -0.0043050 0.7149340 -0.2868520 1.5006460 -1.9067910
0.4878480 0.0000590 0.0001110 0.2908760 -0.1703030 -1.1269400 2.8955150
0.0895990 0.0000160 -0.0000270 0.0069090 0.6967260 -1.2270880 -2.2377970
Cr S
0.0334230 1.0000000
Cr S
0.0124700 1.0000000
Cr P
14454.2000000 0.0001150 -0.0000400 0.0000090 0.0000120 0.0000250
3421.6760000 0.0005600 -0.0001940 0.0000460 0.0000590 0.0001160
1111.3870000 0.0026530 -0.0009220 0.0002190 0.0002770 0.0006020
425.1918000 0.0106120 -0.0037110 0.0008780 0.0011210 0.0021980
180.2623000 0.0358670 -0.0127060 0.0030300 0.0038200 0.0083680
82.0611700 0.0993240 -0.0361210 0.0085680 0.0109400 0.0212190
39.2972600 0.2135250 -0.0805400 0.0193430 0.0243010 0.0545450
19.4195900 0.3339970 -0.1323120 0.0315600 0.0405940 0.0746730
9.8288990 0.3282920 -0.1340350 0.0330560 0.0407730 0.1147010
5.0168100 0.1505820 0.0347070 -0.0135900 -0.0134400 -0.0783210
2.4870910 0.0200020 0.3356300 -0.0940090 -0.1211060 -0.2465150
1.1987800 -0.0015630 0.4612780 -0.1498470 -0.1827370 -0.6773230
0.5586950 -0.0012910 0.2785730 -0.0657160 -0.1200720 0.7479410
0.2093660 -0.0002120 0.0412210 0.2711740 0.4449520 0.9845060
0.0847220 0.0000240 -0.0038000 0.5750590 0.6413430 -1.0295180
Cr P
0.0332780 1.0000000
Cr P
0.0130700 1.0000000
Cr D
89.4745000 0.0036170 -0.0041240 0.0059530
26.3368000 0.0255390 -0.0290980 0.0422270
9.5342900 0.0968340 -0.1143160 0.1730970
3.8211800 0.2351220 -0.2719580 0.3927110
1.5716900 0.3574460 -0.3162730 0.1544870
0.6264220 0.3691600 0.0374570 -0.8070190
0.2330550 0.2380780 0.5894820 0.0009440
Cr D
0.0763030 1.0000000
Cr D
0.0249800 1.0000000
Cr F
2.2211000 1.0000000
Cr F
0.5231000 1.0000000
Cr F
0.1724900 1.0000000
Cr G
1.4199000 1.0000000
Cr G
0.4989600 1.0000000
end
basis "Mn_aug-cc-pVTZ-DK" SPHERICAL
Mn S
3960805.0000000 0.0001350 -0.0000650 0.0000160 -0.0000040 -0.0000070 -0.0000110
593115.5000000 0.0003950 -0.0001890 0.0000460 -0.0000100 -0.0000210 -0.0000340
134976.8000000 0.0010960 -0.0005250 0.0001280 -0.0000290 -0.0000570 -0.0000930
38230.6700000 0.0028710 -0.0013790 0.0003370 -0.0000750 -0.0001530 -0.0002500
12471.5400000 0.0075540 -0.0036420 0.0008910 -0.0001990 -0.0003900 -0.0006340
4501.7430000 0.0199750 -0.0097110 0.0023910 -0.0005330 -0.0011070 -0.0018190
1755.2120000 0.0515080 -0.0254890 0.0063340 -0.0014130 -0.0027160 -0.0043920
727.3039000 0.1210030 -0.0622590 0.0158660 -0.0035420 -0.0075260 -0.0124300
316.3678000 0.2360360 -0.1322860 0.0352360 -0.0078710 -0.0146430 -0.0235800
143.0098000 0.3264820 -0.2204590 0.0645450 -0.0144660 -0.0324340 -0.0543090
66.2180500 0.2393020 -0.2215130 0.0730570 -0.0164250 -0.0252390 -0.0393500
29.9189600 0.0718200 0.0493360 -0.0257370 0.0057620 -0.0086680 -0.0205440
14.3031800 0.0759500 0.5165030 -0.3026850 0.0712660 0.1951750 0.3531150
6.8394510 0.0750300 0.4900740 -0.4440650 0.1094140 0.1474640 0.2786720
3.0123740 0.0118360 0.0845860 0.1409020 -0.0428130 0.0703750 -0.1195220
1.4188080 -0.0003590 -0.0068570 0.7189900 -0.2293830 -1.0667770 -2.2468870
0.6236240 -0.0000620 -0.0004660 0.3952070 -0.2461200 0.3723110 2.7026690
0.1340980 -0.0000140 -0.0005260 0.0198510 0.3096530 1.9872070 -0.5973580
0.0655480 0.0000260 0.0004990 -0.0077830 0.5658570 -1.2893930 -1.4948730
Mn S
0.0295840 1.0000000
Mn S
0.0133500 1.0000000
Mn P
16205.8600000 0.0001180 -0.0000410 -0.0000090 0.0000130 0.0000270
3836.2740000 0.0005550 -0.0001930 -0.0000440 0.0000600 0.0001220
1246.0480000 0.0025910 -0.0009030 -0.0002080 0.0002790 0.0006140
476.7535000 0.0102970 -0.0036140 -0.0008320 0.0011270 0.0022650
202.1895000 0.0348120 -0.0123730 -0.0028570 0.0038180 0.0084770
92.0948700 0.0968140 -0.0353410 -0.0081640 0.0110610 0.0220190
44.1472000 0.2099030 -0.0794990 -0.0184550 0.0245850 0.0557870
21.8546800 0.3319070 -0.1321930 -0.0307730 0.0420330 0.0799210
11.0859600 0.3311790 -0.1356890 -0.0319990 0.0418110 0.1168920
5.6741080 0.1557000 0.0301330 0.0107510 -0.0108470 -0.0685680
2.8231700 0.0209060 0.3310290 0.0908940 -0.1265590 -0.2828210
1.3686210 -0.0028140 0.4567780 0.1379450 -0.1789830 -0.6506830
0.6444310 -0.0021480 0.2859100 0.0761120 -0.1260670 0.7151330
0.2483460 -0.0003790 0.0465830 -0.2313460 0.4203830 0.9592410
0.0971750 0.0000360 -0.0033840 -0.5751700 0.6578380 -0.9371570
Mn P
0.0365650 1.0000000
Mn P
0.0137600 1.0000000
Mn D
101.9040000 0.0035750 -0.0036460 0.0058600
30.0337000 0.0255750 -0.0260790 0.0421430
10.9238000 0.0977470 -0.1024550 0.1737480
4.3974000 0.2370560 -0.2488950 0.3964200
1.8159500 0.3579230 -0.3018870 0.1643200
0.7257310 0.3658070 0.0083690 -0.7198750
0.2699610 0.2362960 0.5397650 -0.1641420
Mn D
0.0877600 1.0000000
Mn D
0.0285300 1.0000000
Mn F
2.7032000 1.0000000
Mn F
0.6438000 1.0000000
Mn F
0.2176400 1.0000000
Mn G
1.7022000 1.0000000
Mn G
0.6143600 1.0000000
end
basis "Fe_aug-cc-pVTZ-DK" SPHERICAL
Fe S
4316265.0000000 0.0001400 -0.0000720 0.0000170 -0.0000040 -0.0000070 -0.0000120
646342.4000000 0.0004050 -0.0002090 0.0000490 -0.0000110 -0.0000210 -0.0000360
147089.7000000 0.0011190 -0.0005790 0.0001350 -0.0000290 -0.0000580 -0.0000990
41661.5200000 0.0029070 -0.0015060 0.0003520 -0.0000770 -0.0001550 -0.0002630
13590.7700000 0.0075710 -0.0039390 0.0009230 -0.0002010 -0.0003930 -0.0006640
4905.7500000 0.0198180 -0.0103960 0.0024520 -0.0005350 -0.0011010 -0.0018690
1912.7460000 0.0507340 -0.0270740 0.0064510 -0.0014080 -0.0026930 -0.0045420
792.6043000 0.1187290 -0.0657770 0.0161060 -0.0035180 -0.0074040 -0.0126010
344.8065000 0.2311640 -0.1390820 0.0357420 -0.0078140 -0.0144840 -0.0244230
155.8999000 0.3193220 -0.2301500 0.0655280 -0.0143720 -0.0318530 -0.0546520
72.2309100 0.2336480 -0.2296630 0.0744300 -0.0163830 -0.0253520 -0.0425410
32.7250600 0.0740220 0.0460910 -0.0257110 0.0056430 -0.0078870 -0.0159890
15.6676200 0.0909520 0.5150510 -0.3086450 0.0712210 0.1914700 0.3459640
7.5034830 0.0888980 0.4871750 -0.4465440 0.1078000 0.1482420 0.3206410
3.3122230 0.0143020 0.0843800 0.1489850 -0.0442620 0.0507610 -0.2021250
1.5584710 -0.0003870 -0.0059110 0.7203950 -0.2259990 -1.0122460 -2.1606730
0.6839140 0.0000080 -0.0000440 0.3896980 -0.2376280 0.3423390 2.6274860
0.1467570 -0.0000250 -0.0004870 0.0191840 0.2977800 1.8572660 -0.4754520
0.0705830 0.0000320 0.0004370 -0.0070230 0.5654970 -1.0636790 -1.5666130
Fe S
0.0314490 1.0000000
Fe S
0.0140100 1.0000000
Fe P
17745.6900000 0.0001230 -0.0000430 0.0000090 0.0000140 0.0000300
4200.7210000 0.0005660 -0.0002000 0.0000440 0.0000660 0.0001340
1364.4290000 0.0026080 -0.0009230 0.0002010 0.0003030 0.0006590
522.0806000 0.0102950 -0.0036680 0.0008000 0.0012190 0.0024470
221.4595000 0.0347510 -0.0125390 0.0027380 0.0041200 0.0090140
100.9096000 0.0966900 -0.0358480 0.0078480 0.0119530 0.0238230
48.4011500 0.2100300 -0.0808220 0.0177390 0.0266200 0.0593640
23.9853600 0.3324570 -0.1346970 0.0297490 0.0456990 0.0875800
12.1825000 0.3307710 -0.1369120 0.0303890 0.0450330 0.1222860
6.2422980 0.1547330 0.0337130 -0.0107650 -0.0130110 -0.0681120
3.1109440 0.0209640 0.3356700 -0.0876890 -0.1413750 -0.3519070
1.5099580 -0.0023460 0.4554960 -0.1284700 -0.1941480 -0.6237060
0.7108450 -0.0018540 0.2817600 -0.0739960 -0.1017700 0.8414480
0.2725980 -0.0003170 0.0451500 0.2154550 0.4678640 0.7920700
0.1039720 0.0000300 -0.0031650 0.5720050 0.6242180 -0.9175100
Fe P
0.0381660 1.0000000
Fe P
0.0140100 1.0000000
Fe D
114.8840000 0.0035320 -0.0038960 0.0057030
33.8878000 0.0255500 -0.0282070 0.0416910
12.3730000 0.0983570 -0.1115730 0.1720430
4.9992500 0.2379190 -0.2728390 0.4086070
2.0704300 0.3565390 -0.3171520 0.1195250
0.8281830 0.3628480 0.0520620 -0.7660380
0.3075470 0.2388030 0.5612690 -0.0430810
Fe D
0.0994550 1.0000000
Fe D
0.0321600 1.0000000
Fe F
3.2243000 1.0000000
Fe F
0.7758000 1.0000000
Fe F
0.2672300 1.0000000
Fe G
2.0515000 1.0000000
Fe G
0.7642600 1.0000000
end
basis "Co_aug-cc-pVTZ-DK" SPHERICAL
Co S
4675675.0000000 0.0001460 -0.0000770 0.0000180 -0.0000040 -0.0000070 -0.0000130
700161.5000000 0.0004220 -0.0002220 0.0000520 -0.0000110 -0.0000220 -0.0000390
159337.3000000 0.0011570 -0.0006100 0.0001420 -0.0000300 -0.0000590 -0.0001060
45130.4600000 0.0029820 -0.0015760 0.0003670 -0.0000780 -0.0001550 -0.0002790
14722.3800000 0.0076950 -0.0040850 0.0009540 -0.0002040 -0.0003910 -0.0007010
5314.2220000 0.0199530 -0.0106780 0.0025120 -0.0005360 -0.0010810 -0.0019420
2072.0180000 0.0507170 -0.0276130 0.0065640 -0.0014020 -0.0026380 -0.0047230
858.6188000 0.1182300 -0.0668160 0.0163310 -0.0034900 -0.0071860 -0.0129400
373.5497000 0.2298040 -0.1409790 0.0361860 -0.0077400 -0.0141410 -0.0253430
168.9229000 0.3172830 -0.2329210 0.0663520 -0.0142400 -0.0308010 -0.0558190
78.2963900 0.2323250 -0.2320460 0.0753430 -0.0162270 -0.0250300 -0.0449660
35.5212300 0.0748630 0.0465530 -0.0264870 0.0056920 -0.0064990 -0.0133060
17.0414400 0.0946490 0.5169650 -0.3148050 0.0711360 0.1848310 0.3496310
8.1730000 0.0916250 0.4848400 -0.4467120 0.1054210 0.1464850 0.3478650
3.6103180 0.0146600 0.0832890 0.1601200 -0.0461870 0.0302550 -0.2728950
1.6970470 -0.0004140 -0.0058110 0.7213240 -0.2220020 -0.9422380 -2.0932430
0.7435320 0.0000050 -0.0000540 0.3823570 -0.2286240 0.3006350 2.5711840
0.1583440 -0.0000280 -0.0004680 0.0181880 0.2913320 1.7414180 -0.3869540
0.0750360 0.0000290 0.0003890 -0.0064150 0.5630580 -0.8549780 -1.5896740
Co S
0.0330910 1.0000000
Co S
0.0145900 1.0000000
Co P
19267.7800000 0.0001300 -0.0000460 -0.0000100 0.0000160 0.0000330
4560.9860000 0.0005820 -0.0002080 -0.0000460 0.0000720 0.0001460
1481.4360000 0.0026480 -0.0009470 -0.0002090 0.0003260 0.0006970
566.8671000 0.0103810 -0.0037380 -0.0008250 0.0012980 0.0026050
240.4910000 0.0349630 -0.0127500 -0.0028170 0.0043920 0.0094500
109.6105000 0.0972290 -0.0364470 -0.0080680 0.0127000 0.0253560
52.5949100 0.2112480 -0.0822350 -0.0182680 0.0284240 0.0621220
26.0836100 0.3338520 -0.1369990 -0.0305860 0.0485330 0.0939380
13.2614300 0.3297510 -0.1371210 -0.0308830 0.0477520 0.1254080
6.7997780 0.1522940 0.0393210 0.0123030 -0.0166520 -0.0692560
3.3934140 0.0202650 0.3412260 0.0904310 -0.1536670 -0.4148930
1.6487660 -0.0022850 0.4536340 0.1308200 -0.2056630 -0.5713060
0.7762820 -0.0018110 0.2761140 0.0692110 -0.0721800 0.9059860
0.2972090 -0.0002960 0.0436650 -0.2248820 0.4831410 0.6871310
0.1133520 0.0000280 -0.0030700 -0.5696560 0.5994720 -0.8901150
Co P
0.0415100 1.0000000
Co P
0.0152000 1.0000000
Co D
128.3920000 0.0035050 -0.0040650 0.0054720
37.8938000 0.0255830 -0.0297290 0.0404550
13.8798000 0.0990840 -0.1184660 0.1672810
5.6254400 0.2391390 -0.2897200 0.4079820
2.3353900 0.3561510 -0.3203480 0.0937800
0.9351920 0.3604140 0.0856800 -0.7662770
0.3469530 0.2392120 0.5591230 -0.0083060
Co D
0.1117230 1.0000000
Co D
0.0359800 1.0000000
Co F
3.7724000 1.0000000
Co F
0.9170000 1.0000000
Co F
0.3204100 1.0000000
Co G
2.4229000 1.0000000
Co G
0.9281600 1.0000000
end
basis "Ni_aug-cc-pVTZ-DK" SPHERICAL
Ni S
5045991.0000000 0.0001570 -0.0000710 0.0000190 -0.0000040 -0.0000080 -0.0000140
755614.2000000 0.0004530 -0.0002060 0.0000540 -0.0000110 -0.0000230 -0.0000410
171956.8000000 0.0012370 -0.0005620 0.0001480 -0.0000310 -0.0000620 -0.0001120
48704.7900000 0.0031650 -0.0014420 0.0003810 -0.0000810 -0.0001630 -0.0002930
15888.4100000 0.0080950 -0.0037060 0.0009810 -0.0002080 -0.0004080 -0.0007340
5735.1230000 0.0208040 -0.0096110 0.0025590 -0.0005430 -0.0011120 -0.0019960
2236.1370000 0.0525340 -0.0247360 0.0066410 -0.0014080 -0.0027090 -0.0048850
926.6468000 0.1221290 -0.0599030 0.0164600 -0.0034930 -0.0073090 -0.0131080
403.1743000 0.2376390 -0.1273860 0.0364190 -0.0077330 -0.0144650 -0.0262220
182.3476000 0.3303120 -0.2141810 0.0667320 -0.0142230 -0.0311820 -0.0559520
84.5488500 0.2459140 -0.2183240 0.0757390 -0.0161810 -0.0258350 -0.0480980
38.3963400 0.0722760 0.0525980 -0.0275100 0.0058410 -0.0053470 -0.0074570
18.4585900 0.0635120 0.5249320 -0.3190460 0.0715790 0.1860150 0.3403920
8.8635480 0.0618840 0.4880070 -0.4449190 0.1037370 0.1546580 0.3967560
3.9162270 0.0094000 0.0824840 0.1724220 -0.0483150 0.0114970 -0.3814920
1.8388700 -0.0002190 -0.0067950 0.7155720 -0.2193040 -0.9445660 -1.9913800
0.8043620 -0.0000790 -0.0006430 0.3791720 -0.2208170 0.3343100 2.5352790
0.1697970 -0.0000050 -0.0004920 0.0199360 0.2869700 1.6418710 -0.4325800
0.0793060 0.0000030 0.0003540 -0.0074760 0.5599800 -0.7399980 -1.4869520
Ni S
0.0346770 1.0000000
Ni S
0.0151600 1.0000000
Ni P
21027.9200000 0.0001350 -0.0000480 0.0000100 0.0000200 0.0000360
4977.5600000 0.0005920 -0.0002120 0.0000430 0.0000880 0.0001550
1616.7400000 0.0026560 -0.0009520 0.0001930 0.0003950 0.0007280
618.6718000 0.0103370 -0.0037330 0.0007600 0.0015560 0.0027250
262.5183000 0.0347520 -0.0127070 0.0025820 0.0052820 0.0097810
119.6907000 0.0967040 -0.0363710 0.0074280 0.0152130 0.0265470
57.4658500 0.2106590 -0.0822820 0.0167980 0.0343730 0.0644440
28.5282900 0.3338280 -0.1376490 0.0283950 0.0584340 0.0994710
14.5214800 0.3302200 -0.1371660 0.0281620 0.0589690 0.1302080
7.4538500 0.1528010 0.0402870 -0.0111460 -0.0229370 -0.0707070
3.7235530 0.0201490 0.3422120 -0.0833490 -0.1978840 -0.4819430
1.8098130 -0.0027090 0.4496570 -0.1160880 -0.2473250 -0.5056470
0.8513360 -0.0021100 0.2777700 -0.0700600 0.0095690 1.0016490
0.3234058 -0.0003520 0.0464150 0.1995030 0.5450030 0.4887760
0.1190210 0.0000360 -0.0029490 0.5660100 0.5235180 -0.8793020
Ni P
0.0421620 1.0000000
Ni P
0.0149400 1.0000000
Ni D
142.5904000 0.0033890 -0.0035270 0.0050760
42.1021900 0.0249280 -0.0259470 0.0378570
15.4633700 0.0970560 -0.1036600 0.1549620
6.2838100 0.2338120 -0.2523870 0.3852530
2.6141700 0.3466580 -0.2967270 0.1775600
1.0480200 0.3517990 -0.0005790 -0.6259900
0.3886520 0.2521850 0.4403890 -0.3418510
Ni D
0.1246640 1.0000000
Ni D
0.0399900 1.0000000
Ni F
4.3455000 1.0000000
Ni F
1.0680000 1.0000000
Ni F
0.3772500 1.0000000
Ni G
2.9284000 1.0000000
Ni G
1.1744600 1.0000000
end
basis "Cu_aug-cc-pVTZ-DK" SPHERICAL
Cu S
5430321.0000000 0.0001580 -0.0000890 0.0000200 -0.0000040 -0.0000080 -0.0000150
813166.5000000 0.0004520 -0.0002550 0.0000570 -0.0000120 -0.0000220 -0.0000440
185054.4000000 0.0012290 -0.0006940 0.0001560 -0.0000320 -0.0000590 -0.0001200
52414.6600000 0.0031200 -0.0017660 0.0003990 -0.0000820 -0.0001520 -0.0003110
17098.6800000 0.0079120 -0.0044980 0.0010190 -0.0002080 -0.0003780 -0.0007720
6171.9940000 0.0201420 -0.0115450 0.0026360 -0.0005390 -0.0010180 -0.0020890
2406.4810000 0.0504620 -0.0294180 0.0067920 -0.0013880 -0.0024730 -0.0050510
997.2584000 0.1166160 -0.0705170 0.0167720 -0.0034300 -0.0066140 -0.0135990
433.9289000 0.2255430 -0.1477880 0.0370240 -0.0075790 -0.0131520 -0.0268750
196.2869000 0.3101520 -0.2423800 0.0678320 -0.0139340 -0.0280830 -0.0581380
91.0428000 0.2261390 -0.2390600 0.0767680 -0.0158250 -0.0236610 -0.0483310
41.3842500 0.0769920 0.0476930 -0.0285880 0.0058910 -0.0036580 -0.0099160
19.9327800 0.1087550 0.5194670 -0.3262330 0.0706480 0.1674510 0.3623720
9.5818910 0.1029690 0.4781070 -0.4451460 0.1003460 0.1378490 0.3778960
4.2345160 0.0162990 0.0805580 0.1815320 -0.0494610 0.0016950 -0.3717270
1.9858140 -0.0005390 -0.0056280 0.7219160 -0.2136180 -0.7988610 -1.9911290
0.8670830 -0.0000020 -0.0000720 0.3686320 -0.2122030 0.2036390 2.4682360
0.1813390 -0.0000380 -0.0004330 0.0163950 0.2812990 1.5496910 -0.2144460
0.0836570 0.0000260 0.0003080 -0.0055260 0.5560680 -0.4950240 -1.6347140
Cu S
0.0362670 1.0000000
Cu S
0.0157200 1.0000000
Cu P
22760.5700000 0.0001410 -0.0000510 0.0000100 0.0000190 0.0000390
5387.6790000 0.0006050 -0.0002200 0.0000430 0.0000830 0.0001630
1749.9450000 0.0026840 -0.0009770 0.0001900 0.0003680 0.0007550
669.6653000 0.0103700 -0.0038030 0.0007430 0.0014470 0.0027930
284.1948000 0.0347760 -0.0129160 0.0025150 0.0048660 0.0100480
129.6077000 0.0967260 -0.0369520 0.0072460 0.0141210 0.0271150
62.2541500 0.2108770 -0.0837090 0.0163750 0.0316400 0.0663200
30.9296400 0.3341900 -0.1400770 0.0277810 0.0545670 0.1015580
15.7582700 0.3295570 -0.1384230 0.0271200 0.0530450 0.1351580
8.0942110 0.1519250 0.0434860 -0.0112260 -0.0199460 -0.0778810
4.0469210 0.0205070 0.3460780 -0.0814740 -0.1835090 -0.4991720
1.9678690 -0.0019660 0.4512300 -0.1106180 -0.2173260 -0.4817090
0.9252950 -0.0016310 0.2726370 -0.0686690 -0.0282170 0.9798640
0.3510930 -0.0002570 0.0424640 0.1921350 0.5289300 0.5025340
0.1267990 0.0000250 -0.0027690 0.5631450 0.5575620 -0.8457230
Cu P
0.0441620 1.0000000
Cu P
0.0153800 1.0000000
Cu D
177.6850000 0.0027090 -0.0033770 0.0041660
52.5404000 0.0206850 -0.0258190 0.0328750
19.4769000 0.0836260 -0.1072400 0.1373620
8.0014600 0.2129230 -0.2805410 0.3890960
3.3989200 0.3355660 -0.3487320 0.1757660
1.4053800 0.3581080 0.0216090 -0.6834990
0.5453300 0.2664410 0.4916130 -0.2673480
Cu D
0.1881100 1.0000000
Cu D
0.0648900 1.0000000
Cu F
5.0286000 1.0000000
Cu F
1.2594000 1.0000000
Cu F
0.4516500 1.0000000
Cu G
3.4097000 1.0000000
Cu G
1.4055600 1.0000000
end
basis "Zn_aug-cc-pVTZ-DK" SPHERICAL
Zn S
5820021.0000000 0.0001810 -0.0000570 0.0000220 0.0000040 -0.0000120 0.0000170
871523.4000000 0.0005170 -0.0001630 0.0000620 0.0000130 -0.0000340 0.0000490
198335.0000000 0.0013980 -0.0004420 0.0001680 0.0000340 -0.0000920 0.0001340
56176.3100000 0.0035270 -0.0011190 0.0004250 0.0000860 -0.0002360 0.0003390
18325.8200000 0.0088750 -0.0028350 0.0010750 0.0002180 -0.0005790 0.0008570
6614.9550000 0.0224190 -0.0072510 0.0027590 0.0005590 -0.0015670 0.0022090
2579.1990000 0.0558730 -0.0185310 0.0070580 0.0014290 -0.0037110 0.0056230
1068.8490000 0.1290790 -0.0451410 0.0173590 0.0035270 -0.0101370 0.0139690
465.1045000 0.2514150 -0.0983060 0.0381960 0.0077430 -0.0194410 0.0305880
210.4130000 0.3533410 -0.1733870 0.0698660 0.0143060 -0.0435090 0.0573300
97.6162900 0.2703150 -0.1868340 0.0785690 0.0160020 -0.0328970 0.0639310
44.3802000 0.0652220 0.0652290 -0.0304770 -0.0059930 -0.0116540 -0.0204920
21.4230800 -0.0012330 0.5320160 -0.3364460 -0.0737340 0.2749530 -0.3330400
10.3089100 0.0017950 0.4835280 -0.4468440 -0.0999900 0.1925200 -0.5856710
4.5536450 -0.0008220 0.0815730 0.1925050 0.0503190 -0.0335680 1.0017280
2.1328210 0.0003480 -0.0016950 0.7303950 0.2265840 -1.3737440 1.4209710
0.9296970 -0.0001310 0.0018290 0.3557030 0.2085750 0.8944720 -2.7308990
0.1921470 0.0000440 -0.0003330 0.0116980 -0.3426590 1.6527400 2.1871820
0.0875950 -0.0000340 0.0002590 -0.0051350 -0.5537360 -1.4224370 -0.7685880
Zn S
0.0377020 1.0000000
Zn S
0.0162300 1.0000000
Zn P
24411.9800000 0.0001480 -0.0000560 0.0000100 0.0000180 0.0000410
5778.5180000 0.0006240 -0.0002340 0.0000430 0.0000750 0.0001670
1876.8620000 0.0027340 -0.0010300 0.0001900 0.0003250 0.0007710
718.2361000 0.0104840 -0.0039780 0.0007360 0.0012800 0.0028180
304.8327000 0.0350530 -0.0134720 0.0024840 0.0042430 0.0101770
139.0453000 0.0973300 -0.0384660 0.0071540 0.0124460 0.0271970
66.8041700 0.2119030 -0.0870240 0.0161380 0.0274640 0.0671150
33.2069900 0.3346760 -0.1450960 0.0273510 0.0481910 0.1011510
16.9281600 0.3270750 -0.1409790 0.0261260 0.0439460 0.1367580
8.6962290 0.1493830 0.0487290 -0.0120490 -0.0163250 -0.0879950
4.3505100 0.0223870 0.3525240 -0.0803120 -0.1593140 -0.4887840
2.1165230 0.0015560 0.4523900 -0.1062960 -0.1756920 -0.4709370
0.9953870 0.0004640 0.2638190 -0.0655610 -0.0747810 0.9185580
0.3756390 0.0000630 0.0375680 0.1890660 0.4845400 0.5839990
0.1338850 -0.0000010 -0.0024730 0.5603730 0.6147430 -0.8293170
Zn P
0.0460230 1.0000000
Zn P
0.0158200 1.0000000
Zn D
210.9473000 0.0023530 0.0032890 0.0037910
62.3915100 0.0183840 0.0258270 0.0316320
23.2648200 0.0762730 0.1099330 0.1315250
9.6233420 0.2008410 0.3017170 0.4230030
4.1394180 0.3289980 0.3873400 0.1330790
1.7440790 0.3618560 -0.0503910 -0.7721180
0.6953250 0.2736090 -0.5385100 -0.1077820
Zn D
0.2487240 1.0000000
Zn D
0.0889700 1.0000000
Zn F
5.7344000 1.0000000
Zn F
1.4615000 1.0000000
Zn F
0.5365400 1.0000000
Zn G
4.0243000 1.0000000
Zn G
1.7512600 1.0000000
end
basis "Ga_aug-cc-pVTZ-DK" SPHERICAL
Ga S
6558157.3000000 0.0001824 -0.0000578 0.0000221 0.0000052
982025.3400000 0.0005177 -0.0001642 0.0000629 0.0000147
223467.6900000 0.0013908 -0.0004421 0.0001693 0.0000397
63288.2910000 0.0034763 -0.0011088 0.0004248 0.0000996
20642.9400000 0.0086475 -0.0027770 0.0010643 0.0002495
7450.5224000 0.0215824 -0.0070113 0.0026936 0.0006322
2905.0744000 0.0533192 -0.0177630 0.0068360 0.0016023
1204.2100000 0.1230467 -0.0430671 0.0167106 0.0039305
524.3045400 0.2418302 -0.0942979 0.0370063 0.0086872
237.4656300 0.3486610 -0.1682333 0.0682233 0.0161696
110.5786600 0.2813675 -0.1920558 0.0815400 0.0192508
51.3746240 0.0770693 0.0322130 -0.0154147 -0.0033586
24.4408460 0.0007199 0.5067776 -0.3146048 -0.0797249
11.7685910 0.0015065 0.5119130 -0.4706133 -0.1225769
5.3421190 -0.0007046 0.1013758 0.1204001 0.0371685
2.4950360 0.0002904 -0.0005193 0.7334175 0.2620987
1.0987730 -0.0001217 0.0019537 0.4050372 0.2685482
0.2601800 0.0000481 -0.0004132 0.0170135 -0.3443144
Ga S
0.1270790 1.0000000
Ga S
0.0544080 1.0000000
Ga S
0.0143980 1.0000000
Ga P
8050.1674000 0.0006619 -0.0002524 0.0000415
1907.5361000 0.0035945 -0.0013735 0.0002216
618.6274600 0.0170446 -0.0065895 0.0010930
235.3241700 0.0632707 -0.0248868 0.0040097
98.8996460 0.1772908 -0.0727876 0.0122163
44.2482150 0.3424640 -0.1475798 0.0236719
20.6174290 0.3863045 -0.1746522 0.0310083
9.7805160 0.1801710 0.0426881 -0.0149185
4.4412380 0.0212797 0.4273103 -0.0737916
1.9640450 0.0011143 0.4915516 -0.1263741
0.8335780 0.0002755 0.1752072 0.0201886
Ga P
0.1934450 1.0000000
Ga P
0.0561170 1.0000000
Ga P
0.0193000 1.0000000
Ga D
244.1474100 0.0021494
73.0675950 0.0166893
27.5920810 0.0702491
11.5465180 0.1900439
5.0486280 0.3240155
2.1784650 0.3667258
0.9002530 0.2772840
Ga D
0.3373270 1.0000000
Ga D
0.1169000 1.0000000
Ga D
0.0387000 1.0000000
Ga F
0.2881000 1.0000000
Ga F
0.0980000 1.0000000
end
basis "Ge_aug-cc-pVTZ-DK" SPHERICAL
Ge S
7447966.8000000 0.0001822 -0.0000580 0.0000224 -0.0000058
1115318.2000000 0.0005145 -0.0001640 0.0000634 -0.0000164
253842.6500000 0.0013723 -0.0004384 0.0001696 -0.0000437
71915.2850000 0.0033954 -0.0010881 0.0004212 -0.0001087
23470.1810000 0.0083389 -0.0026914 0.0010425 -0.0002689
8477.4918000 0.0205281 -0.0066952 0.0025978 -0.0006707
3308.3908000 0.0501963 -0.0167882 0.0065314 -0.0016844
1372.6054000 0.1156725 -0.0404722 0.0158480 -0.0040999
598.2200700 0.2297711 -0.0891604 0.0353532 -0.0091328
271.3860200 0.3414376 -0.1612429 0.0657738 -0.0171394
126.9779500 0.2937718 -0.1961658 0.0840395 -0.0218565
60.2220650 0.0938429 -0.0038005 0.0009567 -0.0005639
28.0185820 0.0038664 0.4725566 -0.2872865 0.0798817
13.5175220 0.0009616 0.5395629 -0.4905444 0.1411329
6.3094060 -0.0004521 0.1279342 0.0442811 -0.0165838
2.9045340 0.0001645 0.0019020 0.7311889 -0.2856200
1.2875560 -0.0000840 0.0018952 0.4540673 -0.3225600
0.1677320 -0.0000244 0.0002892 -0.0079970 0.6018451
Ge S
0.3365520 1.0000000
Ge S
0.0710690 1.0000000
Ge S
0.0273700 1.0000000
Ge P
6979.5982000 0.0009045 -0.0003498 0.0000691
1654.1648000 0.0050290 -0.0019583 0.0003855
536.0286500 0.0237671 -0.0093328 0.0018477
203.5371300 0.0858706 -0.0346945 0.0068529
85.2375300 0.2264530 -0.0952765 0.0190290
37.8419620 0.3905711 -0.1759310 0.0350960
17.4065120 0.3511618 -0.1421821 0.0284902
7.8814920 0.1041795 0.1934415 -0.0487535
3.5332130 0.0035988 0.5274765 -0.1254442
1.5214730 0.0018474 0.3907285 -0.1183218
0.1990930 0.0001817 -0.0030657 0.5732381
Ge P
0.5627040 1.0000000
Ge P
0.0670310 1.0000000
Ge P
0.0213680 1.0000000
Ge D
282.2391100 0.0019567
84.5499570 0.0153772
32.0736560 0.0660168
13.4974950 0.1829713
5.9585500 0.3214080
2.6107880 0.3717620
1.1039870 0.2779650
Ge D
0.4240490 1.0000000
Ge D
0.1520000 1.0000000
Ge D
0.0528000 1.0000000
Ge F
0.3458000 1.0000000
Ge F
0.1323000 1.0000000
end
basis "As_aug-cc-pVTZ-DK" SPHERICAL
As S
8482339.6000000 0.0001814 -0.0000580 0.0000227 -0.0000063
1270150.9000000 0.0005093 -0.0001631 0.0000638 -0.0000176
289056.9600000 0.0013499 -0.0004333 0.0001694 -0.0000469
81879.8490000 0.0033092 -0.0010653 0.0004166 -0.0001153
26716.5640000 0.0080346 -0.0026056 0.0010201 -0.0002822
9647.5842000 0.0195352 -0.0063963 0.0025068 -0.0006943
3764.1195000 0.0473155 -0.0158830 0.0062465 -0.0017284
1561.5656000 0.1088432 -0.0380819 0.0150513 -0.0041768
680.8146700 0.2182405 -0.0843060 0.0337751 -0.0093622
309.2411900 0.3332698 -0.1543663 0.0633668 -0.0177065
145.2573600 0.3043071 -0.1981132 0.0855997 -0.0239034
69.7390480 0.1117021 -0.0337610 0.0145510 -0.0044050
31.7703250 0.0074635 0.4376385 -0.2621609 0.0780718
15.3917570 0.0003041 0.5586616 -0.5018263 0.1552442
7.3415260 -0.0001422 0.1557008 -0.0199556 0.0042661
3.3237160 0.0000195 0.0050104 0.7227635 -0.3025579
1.4858670 -0.0000332 0.0016803 0.4940981 -0.3691550
0.2115000 -0.0000085 0.0002287 -0.0087975 0.6330380
As S
0.4210860 1.0000000
As S
0.0889740 1.0000000
As S
0.0334070 1.0000000
As P
7423.8614000 0.0009384 -0.0003685 0.0000819
1759.5166000 0.0051335 -0.0020300 0.0004522
570.2291600 0.0241004 -0.0096103 0.0021404
216.5799700 0.0867645 -0.0356190 0.0079708
90.7342520 0.2282785 -0.0976159 0.0219110
40.3087910 0.3920317 -0.1797007 0.0408193
18.5555020 0.3489380 -0.1414878 0.0311087
8.3965430 0.1018376 0.2043706 -0.0566984
3.7673670 0.0032734 0.5378050 -0.1517685
1.6297010 0.0017729 0.3787516 -0.1209054
0.2225030 0.0002170 -0.0050337 0.5825264
As P
0.5682630 1.0000000
As P
0.0804050 1.0000000
As P
0.0267990 1.0000000
As D
321.0196100 0.0018205
96.2493050 0.0144200
36.6449630 0.0628910
15.4939650 0.1776357
6.8911380 0.3195802
3.0548310 0.3760963
1.3142410 0.2777705
As D
0.5134300 1.0000000
As D
0.1877000 1.0000000
As D
0.0700000 1.0000000
As F
0.4158000 1.0000000
As F
0.1690000 1.0000000
end
basis "Se_aug-cc-pVTZ-DK" SPHERICAL
Se S
9563600.0000000 0.0001815 -0.0000583 0.0000230 -0.0000068
1432100.0000000 0.0005072 -0.0001632 0.0000644 -0.0000189
325910.0000000 0.0013364 -0.0004309 0.0001702 -0.0000500
92312.0000000 0.0032489 -0.0010506 0.0004151 -0.0001218
30116.0000000 0.0078065 -0.0025433 0.0010061 -0.0002952
10872.0000000 0.0187662 -0.0061693 0.0024421 -0.0007173
4240.1000000 0.0450378 -0.0151746 0.0060313 -0.0017698
1758.4000000 0.1033311 -0.0361885 0.0144378 -0.0042488
766.5900000 0.2086431 -0.0803593 0.0325228 -0.0095602
348.4300000 0.3256504 -0.1486631 0.0614561 -0.0182088
164.0300000 0.3122347 -0.1986525 0.0865575 -0.0256376
79.1420000 0.1276132 -0.0561847 0.0248076 -0.0077371
35.5240000 0.0108689 0.4068012 -0.2417734 0.0763568
17.3050000 -0.0003179 0.5698914 -0.5071051 0.1665265
8.3784000 0.0001515 0.1812122 -0.0705122 0.0231891
3.7405000 -0.0001126 0.0082158 0.7124484 -0.3177954
1.6890000 0.0000193 0.0013742 0.5243640 -0.4107046
0.2552000 0.0000078 0.0001505 -0.0090846 0.6587538
Se S
0.5092700 1.0000000
Se S
0.1065100 1.0000000
Se S
0.0392010 1.0000000
Se P
8004.3000000 0.0009538 -0.0003800 0.0000916
1896.9000000 0.0051209 -0.0020543 0.0004972
614.7100000 0.0238842 -0.0096649 0.0023319
233.5000000 0.0858778 -0.0357646 0.0087023
97.8560000 0.2265220 -0.0983211 0.0239008
43.5140000 0.3907699 -0.1817616 0.0450259
20.0630000 0.3503244 -0.1446877 0.0340628
9.1127000 0.1040171 0.2032703 -0.0608309
4.1063000 0.0035839 0.5420519 -0.1715980
1.7949000 0.0017229 0.3761997 -0.1243598
0.2461500 0.0002075 -0.0046557 0.5743533
Se P
0.6243200 1.0000000
Se P
0.0889170 1.0000000
Se P
0.0302510 1.0000000
Se D
361.8500000 0.0017093
108.5500000 0.0136245
41.4330000 0.0603085
17.5790000 0.1732739
7.8627000 0.3182194
3.5180000 0.3798824
1.5348000 0.2773016
Se D
0.6081300 1.0000000
Se D
0.2220000 1.0000000
Se D
0.0837000 1.0000000
Se F
0.4620000 1.0000000
Se F
0.1880000 1.0000000
end
basis "Br_aug-cc-pVTZ-DK" SPHERICAL
Br S
10639000.0000000 0.0001832 -0.0000591 0.0000236 -0.0000072
1593400.0000000 0.0005094 -0.0001646 0.0000657 -0.0000202
362610.0000000 0.0013353 -0.0004325 0.0001726 -0.0000530
102700.0000000 0.0032222 -0.0010466 0.0004176 -0.0001284
33501.0000000 0.0076707 -0.0025103 0.0010031 -0.0003083
12093.0000000 0.0182439 -0.0060229 0.0024075 -0.0007407
4715.9000000 0.0433826 -0.0146734 0.0058916 -0.0018109
1955.6000000 0.0991426 -0.0347901 0.0140102 -0.0043190
852.6100000 0.2010706 -0.0773387 0.0316098 -0.0097329
387.6700000 0.3191212 -0.1442475 0.0600877 -0.0186483
182.6800000 0.3179374 -0.1985461 0.0872309 -0.0270679
88.2450000 0.1406661 -0.0726261 0.0324842 -0.0105140
39.2630000 0.0138611 0.3809663 -0.2258144 0.0747565
19.2340000 -0.0008414 0.5761470 -0.5093521 0.1753422
9.4057000 0.0003982 0.2033629 -0.1106266 0.0399153
4.1601000 -0.0002226 0.0112299 0.7018218 -0.3301097
1.8995000 0.0000678 0.0010430 0.5477988 -0.4463003
0.3011400 0.0000221 0.0000729 -0.0089968 0.6810696
Br S
0.6047200 1.0000000
Br S
0.1251500 1.0000000
Br S
0.0455930 1.0000000
Br P
8676.5000000 0.0009606 -0.0003881 0.0001001
2055.9000000 0.0050551 -0.0020557 0.0005330
666.2300000 0.0234154 -0.0096085 0.0024808
253.1000000 0.0841414 -0.0355099 0.0092595
106.1200000 0.2229616 -0.0981287 0.0255286
47.2420000 0.3880657 -0.1828576 0.0486125
21.8250000 0.3534548 -0.1498313 0.0376864
9.9684000 0.1085321 0.1959655 -0.0631036
4.5171000 0.0042339 0.5433698 -0.1878988
1.9982000 0.0016954 0.3792448 -0.1319307
0.2814500 0.0001980 -0.0040330 0.5723946
Br P
0.7098800 1.0000000
Br P
0.1020400 1.0000000
Br P
0.0351420 1.0000000
Br D
403.8300000 0.0016248
121.1700000 0.0130068
46.3450000 0.0582881
19.7210000 0.1698577
8.8624000 0.3172628
3.9962000 0.3831152
1.7636000 0.2764135
Br D
0.7061900 1.0000000
Br D
0.2639000 1.0000000
Br D
0.1047000 1.0000000
Br F
0.5515000 1.0000000
Br F
0.2580000 1.0000000
end
basis "Kr_aug-cc-pVTZ-DK" SPHERICAL
Kr S
11718113.0000000 0.0001859 -0.0000603 0.0000243 -0.0000077
1754604.4000000 0.0005150 -0.0001671 0.0000673 -0.0000215
399281.3200000 0.0013432 -0.0004370 0.0001760 -0.0000562
113084.5700000 0.0032195 -0.0010504 0.0004231 -0.0001351
36885.9250000 0.0076009 -0.0024984 0.0010080 -0.0003218
13312.2090000 0.0179060 -0.0059366 0.0023954 -0.0007656
5189.9883000 0.0422150 -0.0143354 0.0058120 -0.0018555
2151.6597000 0.0960349 -0.0337901 0.0137326 -0.0043974
938.0325100 0.1952297 -0.0750934 0.0309845 -0.0099092
426.5573200 0.3137292 -0.1409097 0.0591639 -0.0190727
201.0666000 0.3219435 -0.1981955 0.0877957 -0.0283000
97.0976050 0.1510730 -0.0847245 0.0382821 -0.0128172
42.9987240 0.0164237 0.3597104 -0.2133820 0.0734597
21.1770750 -0.0012597 0.5793500 -0.5102973 0.1825952
10.4267520 0.0005951 0.2222311 -0.1428905 0.0546434
4.5850080 -0.0003119 0.0139542 0.6921799 -0.3407758
2.1176030 0.0001107 0.0007200 0.5659483 -0.4771108
0.3492250 0.0000336 -0.0000005 -0.0086285 0.7003463
Kr S
0.7070570 1.0000000
Kr S
0.1448210 1.0000000
Kr S
0.0519850 1.0000000
Kr P
9366.3090000 0.0009707 -0.0003975 0.0001077
2219.5543000 0.0050077 -0.0020639 0.0005622
719.4528800 0.0230161 -0.0095757 0.0025964
273.4644600 0.0825571 -0.0353013 0.0096746
114.7522500 0.2195384 -0.0979503 0.0267680
51.1555690 0.3852410 -0.1838610 0.0514269
23.6826760 0.3563222 -0.1548402 0.0409347
10.8754840 0.1130359 0.1887147 -0.0644315
4.9551310 0.0049219 0.5445253 -0.2011754
2.2172670 0.0016631 0.3826523 -0.1390848
0.3221540 0.0002046 -0.0044428 0.5725139
Kr P
0.8064100 1.0000000
Kr P
0.1176190 1.0000000
Kr P
0.0400330 1.0000000
Kr D
446.1613300 0.0015646
133.9647700 0.0125414
51.3459070 0.0567199
21.9169060 0.1670903
9.8937250 0.3164218
4.4925270 0.3858120
2.0022930 0.2753781
Kr D
0.8084090 1.0000000
Kr D
0.3006000 1.0000000
Kr D
0.1257000 1.0000000
Kr F
0.6622000 1.0000000
Kr F
0.3280000 1.0000000
end
basis "Y_aug-cc-pVTZ-DK" SPHERICAL
Y S
125652000.0000000 0.0000380 -0.0000220 0.0000060 -0.0000020 0.0000010 0.0000010 0.0000010
20133700.0000000 0.0000990 -0.0000570 0.0000150 -0.0000050 0.0000010 0.0000020 0.0000040
4277710.0000000 0.0002750 -0.0001590 0.0000420 -0.0000150 0.0000040 0.0000070 0.0000100
1129920.0000000 0.0006340 -0.0003680 0.0000970 -0.0000350 0.0000100 0.0000160 0.0000230
351974.0000000 0.0013810 -0.0008030 0.0002120 -0.0000760 0.0000210 0.0000350 0.0000510
123945.0000000 0.0028690 -0.0016720 0.0004420 -0.0001590 0.0000430 0.0000720 0.0001040
47739.9000000 0.0059230 -0.0034650 0.0009200 -0.0003300 0.0000900 0.0001520 0.0002250
19619.2000000 0.0123320 -0.0072570 0.0019340 -0.0006950 0.0001900 0.0003130 0.0004420
8450.3600000 0.0261600 -0.0155630 0.0041920 -0.0015050 0.0004100 0.0007010 0.0010560
3769.0200000 0.0556820 -0.0337490 0.0092110 -0.0033110 0.0009050 0.0014760 0.0020350
1727.9100000 0.1138630 -0.0716650 0.0201940 -0.0072380 0.0019740 0.0034120 0.0052400
811.0400000 0.2051020 -0.1390300 0.0412260 -0.0148080 0.0040530 0.0065110 0.0087090
389.1110000 0.2814370 -0.2226090 0.0731750 -0.0261900 0.0071420 0.0126710 0.0202960
190.7170000 0.2287340 -0.2338900 0.0874300 -0.0316290 0.0087000 0.0128480 0.0140590
95.4433000 0.0890280 -0.0401650 0.0099990 -0.0034010 0.0008310 0.0055480 0.0191750
48.6821000 0.0824400 0.3553160 -0.2504440 0.0946240 -0.0258900 -0.0530480 -0.1030150
25.2032000 0.1083430 0.5138360 -0.4946370 0.2044610 -0.0573760 -0.0770720 -0.0627500
13.1419000 0.0442950 0.2129770 -0.2142400 0.0856020 -0.0230220 -0.0781360 -0.2157100
6.8166900 0.0108440 0.0360490 0.4939470 -0.2538650 0.0712900 0.1960260 0.4965000
3.4533900 0.0084610 0.0200810 0.6907770 -0.6127890 0.1938920 0.2199610 0.0288990
1.6659100 0.0019320 0.0043340 0.1581590 -0.1264940 0.0312430 0.2714330 0.9537960
0.7900420 -0.0000540 -0.0001540 0.0015260 0.7436770 -0.2852390 -1.0439730 -3.3467460
0.3582790 0.0000200 0.0000270 0.0034050 0.5597720 -0.3947980 -0.2222660 2.7612670
0.0954820 -0.0000120 -0.0000270 -0.0004310 0.0475750 0.1501200 2.6686410 1.3724070
0.0539170 0.0000090 0.0000190 0.0003640 -0.0190500 0.6757620 -1.3420860 -3.9422120
Y S
0.0238090 1.0000000
Y S
0.0105000 1.0000000
Y P
899731.0000000 0.0000140 -0.0000060 0.0000020 -0.0000010 -0.0000010 -0.0000010
150037.0000000 0.0000530 -0.0000210 0.0000070 -0.0000020 -0.0000040 -0.0000050
34339.3000000 0.0002080 -0.0000840 0.0000280 -0.0000070 -0.0000170 -0.0000200
9996.3200000 0.0007750 -0.0003140 0.0001060 -0.0000280 -0.0000620 -0.0000700
3481.5200000 0.0028250 -0.0011490 0.0003890 -0.0001020 -0.0002350 -0.0002780
1382.5800000 0.0097320 -0.0039830 0.0013490 -0.0003530 -0.0007770 -0.0008700
603.4010000 0.0303590 -0.0126000 0.0042740 -0.0011180 -0.0025980 -0.0031000
281.5920000 0.0828300 -0.0352680 0.0119970 -0.0031360 -0.0068700 -0.0076420
137.7670000 0.1847570 -0.0819870 0.0280270 -0.0073370 -0.0172090 -0.0207720
69.6793000 0.3116770 -0.1459460 0.0502390 -0.0131460 -0.0281710 -0.0304950
36.0696000 0.3427930 -0.1639830 0.0566460 -0.0148640 -0.0376570 -0.0490530
18.9597000 0.1889650 -0.0007890 -0.0063640 0.0018970 0.0126630 0.0273890
10.0434000 0.0357120 0.2968570 -0.1256460 0.0333980 0.0591940 0.0512960
5.3130700 -0.0051850 0.4753820 -0.2231580 0.0606620 0.1749240 0.2533410
2.7721800 -0.0049220 0.2970230 -0.1444230 0.0379810 0.0307070 -0.0539630
1.4017300 -0.0008290 0.0496310 0.2396110 -0.0741550 -0.0601690 -0.0228610
0.6837770 0.0000540 -0.0016450 0.5197150 -0.1789410 -0.8888730 -1.5625650
0.3265150 0.0000940 -0.0031360 0.3711800 -0.1616030 0.3769820 2.3965880
0.1331130 0.0000110 -0.0004470 0.0688960 0.1999360 1.3851310 -0.9263150
0.0565070 0.0000020 -0.0000380 -0.0032160 0.6151410 -0.9603310 -0.9296140
Y P
0.0230720 1.0000000
Y P
0.0094000 1.0000000
Y D
1692.8100000 0.0001720 -0.0000310 0.0000350 -0.0000420
495.3540000 0.0015040 -0.0002740 0.0003060 -0.0003750
185.7570000 0.0088970 -0.0016290 0.0018110 -0.0022030
80.7331000 0.0349980 -0.0064310 0.0071820 -0.0088120
38.1052000 0.1020330 -0.0189300 0.0210830 -0.0257040
18.7825000 0.2187390 -0.0407270 0.0455820 -0.0560910
9.4512200 0.3241590 -0.0585640 0.0647290 -0.0776040
4.7787300 0.3330020 -0.0555840 0.0610630 -0.0719720
2.3834500 0.1976710 0.0031940 -0.0122660 0.0271310
1.1262500 0.0473440 0.1495820 -0.1866690 0.2803270
0.4918370 0.0020740 0.3059940 -0.3892700 0.5362770
0.2031270 0.0003690 0.3834170 -0.2383360 -0.5530610
0.0806030 -0.0000910 0.3322840 0.4661860 -0.6755560
Y D
0.0303380 1.0000000
Y D
0.0114000 1.0000000
Y F
0.4785000 1.0000000
Y F
0.1232000 1.0000000
Y F
0.0363000 1.0000000
Y G
0.2762000 1.0000000
Y G
0.0792000 1.0000000
end
basis "Zr_aug-cc-pVTZ-DK" SPHERICAL
Zr S
137465000.0000000 0.0000390 -0.0000210 0.0000060 -0.0000020 0.0000010 0.0000010 0.0000020
21983900.0000000 0.0001020 -0.0000560 0.0000150 -0.0000060 0.0000020 0.0000030 0.0000040
4663660.0000000 0.0002830 -0.0001540 0.0000430 -0.0000160 0.0000040 0.0000080 0.0000120
1230450.0000000 0.0006530 -0.0003550 0.0000990 -0.0000370 0.0000100 0.0000180 0.0000270
382971.0000000 0.0014170 -0.0007720 0.0002150 -0.0000800 0.0000220 0.0000390 0.0000580
134784.0000000 0.0029290 -0.0015990 0.0004470 -0.0001660 0.0000460 0.0000810 0.0001180
51894.2000000 0.0060140 -0.0032960 0.0009250 -0.0003430 0.0000940 0.0001710 0.0002540
21319.8000000 0.0124350 -0.0068570 0.0019300 -0.0007160 0.0001970 0.0003470 0.0005000
9179.9200000 0.0261990 -0.0146080 0.0041530 -0.0015380 0.0004230 0.0007770 0.0011710
4092.8100000 0.0554640 -0.0315190 0.0090710 -0.0033620 0.0009270 0.0016050 0.0022820
1875.3900000 0.1132890 -0.0668790 0.0198280 -0.0073280 0.0020180 0.0037570 0.0057400
879.6740000 0.2051980 -0.1304680 0.0405300 -0.0150040 0.0041420 0.0070360 0.0098090
421.7030000 0.2861040 -0.2120310 0.0724480 -0.0267120 0.0073600 0.0141370 0.0222160
206.5130000 0.2401140 -0.2295690 0.0884220 -0.0329150 0.0091190 0.0139740 0.0172170
103.2640000 0.0943790 -0.0480050 0.0150670 -0.0054230 0.0014430 0.0082520 0.0203720
52.6403000 0.0706840 0.3457620 -0.2428610 0.0942620 -0.0261460 -0.0600270 -0.1080960
27.2498000 0.0937670 0.5209040 -0.4974240 0.2112000 -0.0596490 -0.0805800 -0.0846130
14.2193000 0.0396260 0.2244900 -0.2335070 0.0974330 -0.0270770 -0.1032140 -0.2264530
7.3900300 0.0103750 0.0378260 0.4854210 -0.2577540 0.0741240 0.2392630 0.5213300
3.7578500 0.0083670 0.0202080 0.7020170 -0.6437290 0.2051780 0.2188950 0.1380690
1.8239100 0.0019550 0.0043710 0.1631350 -0.1211340 0.0316960 0.3606080 0.8852170
0.8720740 -0.0000590 -0.0001770 0.0016550 0.7660700 -0.3079690 -1.3339990 -3.7091920
0.3965840 0.0000130 -0.0000130 0.0030010 0.5479130 -0.3842290 0.0562250 3.4756970
0.1045330 -0.0000110 -0.0000230 -0.0003620 0.0433770 0.2243790 2.5986730 -0.2666100
0.0556850 0.0000080 0.0000140 0.0002950 -0.0166790 0.6526520 -1.5901640 -2.2712720
Zr S
0.0249620 1.0000000
Zr S
0.0112000 1.0000000
Zr P
1026890.0000000 0.0000140 -0.0000060 0.0000020 -0.0000010 -0.0000010 -0.0000010
166325.0000000 0.0000540 -0.0000220 0.0000080 -0.0000020 -0.0000030 -0.0000050
37381.9000000 0.0002110 -0.0000860 0.0000300 -0.0000080 -0.0000120 -0.0000200
10771.6000000 0.0007820 -0.0003200 0.0001130 -0.0000310 -0.0000440 -0.0000730
3733.5900000 0.0028240 -0.0011590 0.0004080 -0.0001120 -0.0001580 -0.0002750
1480.4400000 0.0096440 -0.0039830 0.0014030 -0.0003850 -0.0005440 -0.0009030
646.1670000 0.0299270 -0.0125320 0.0044240 -0.0012160 -0.0017170 -0.0030050
301.6820000 0.0815930 -0.0350530 0.0124070 -0.0034030 -0.0048120 -0.0079310
147.5910000 0.1827890 -0.0818230 0.0291180 -0.0080150 -0.0113090 -0.0199890
74.5800000 0.3108630 -0.1469170 0.0526350 -0.0144450 -0.0204390 -0.0329840
38.5385000 0.3449150 -0.1665300 0.0599290 -0.0165750 -0.0233420 -0.0444290
20.2133000 0.1912910 -0.0019580 -0.0065290 0.0022160 0.0029340 0.0152060
10.6887000 0.0358310 0.3022470 -0.1338850 0.0373230 0.0530020 0.0721590
5.6538700 -0.0055640 0.4800820 -0.2384410 0.0690390 0.0969350 0.2108560
2.9595100 -0.0049940 0.2895230 -0.1409390 0.0378250 0.0553000 0.0289350
1.5093500 -0.0007890 0.0460620 0.2670430 -0.0877260 -0.1263110 -0.1300640
0.7426710 0.0000320 -0.0010090 0.5264040 -0.2031560 -0.2883080 -1.0529780
0.3561060 0.0000840 -0.0026480 0.3500400 -0.1411200 -0.2127200 0.8409110
0.1432030 0.0000050 -0.0002700 0.0607950 0.2623720 0.5617710 1.1121990
0.0613660 0.0000030 -0.0000550 -0.0035120 0.6031610 0.5907190 -1.1576550
Zr P
0.0253800 1.0000000
Zr P
0.0105000 1.0000000
Zr D
1873.9800000 0.0001650 -0.0000360 0.0000380 -0.0000510
538.4570000 0.0014760 -0.0003200 0.0003410 -0.0004560
201.3810000 0.0087010 -0.0018890 0.0020070 -0.0027100
87.7228000 0.0342520 -0.0074860 0.0079710 -0.0107010
41.4951000 0.1005890 -0.0221550 0.0235960 -0.0320450
20.4746000 0.2180290 -0.0483830 0.0516520 -0.0694640
10.3147000 0.3259560 -0.0698250 0.0737130 -0.0980730
5.2323700 0.3343750 -0.0662840 0.0681610 -0.0800630
2.6265600 0.1951030 0.0093450 -0.0221710 0.0548690
1.2521400 0.0452140 0.1800330 -0.2243400 0.4033390
0.5665690 0.0018540 0.3375510 -0.4064670 0.4207990
0.2447510 0.0004680 0.3797130 -0.1230570 -0.7613030
0.1007930 -0.0001050 0.2816470 0.5401810 -0.3936520
Zr D
0.0387210 1.0000000
Zr D
0.0149000 1.0000000
Zr F
0.7043000 1.0000000
Zr F
0.1873000 1.0000000
Zr F
0.0631000 1.0000000
Zr G
0.4157000 1.0000000
Zr G
0.1377000 1.0000000
end
basis "Nb_aug-cc-pVTZ-DK" SPHERICAL
Nb S
148730000.0000000 0.0000410 -0.0000200 0.0000060 -0.0000020 0.0000010 0.0000010 0.0000020
23767800.0000000 0.0001070 -0.0000530 0.0000160 -0.0000060 0.0000020 0.0000030 0.0000050
5046420.0000000 0.0002940 -0.0001460 0.0000440 -0.0000170 0.0000050 0.0000090 0.0000130
1333380.0000000 0.0006750 -0.0003340 0.0001010 -0.0000380 0.0000110 0.0000200 0.0000290
415571.0000000 0.0014590 -0.0007240 0.0002180 -0.0000830 0.0000230 0.0000420 0.0000640
146370.0000000 0.0030020 -0.0014930 0.0004510 -0.0001720 0.0000470 0.0000870 0.0001300
56350.8000000 0.0061330 -0.0030630 0.0009280 -0.0003540 0.0000970 0.0001820 0.0002750
23127.9000000 0.0126210 -0.0063440 0.0019290 -0.0007350 0.0002030 0.0003670 0.0005450
9940.2500000 0.0264740 -0.0134640 0.0041300 -0.0015720 0.0004330 0.0008210 0.0012510
4420.8100000 0.0558980 -0.0289990 0.0089920 -0.0034260 0.0009450 0.0016860 0.0024790
2019.8800000 0.1142690 -0.0616640 0.0196400 -0.0074620 0.0020560 0.0039570 0.0060800
944.6900000 0.2081040 -0.1212130 0.0402340 -0.0153020 0.0042220 0.0073850 0.0107370
451.6810000 0.2936160 -0.1998810 0.0722700 -0.0273680 0.0075480 0.0150090 0.0234840
220.7490000 0.2517500 -0.2214680 0.0891500 -0.0340370 0.0094170 0.0147870 0.0200450
110.2620000 0.0988110 -0.0490010 0.0173520 -0.0064790 0.0017690 0.0096260 0.0199520
56.2091000 0.0565980 0.3425590 -0.2402570 0.0956110 -0.0266170 -0.0641220 -0.1102060
29.1336000 0.0730030 0.5252470 -0.4991280 0.2170360 -0.0612000 -0.0833920 -0.1055590
15.2394000 0.0313210 0.2316160 -0.2448270 0.1058950 -0.0298710 -0.1175960 -0.2244700
7.9473000 0.0093030 0.0391050 0.4815720 -0.2639330 0.0768170 0.2639850 0.5229320
4.0572900 0.0079850 0.0199740 0.7099620 -0.6715680 0.2140280 0.2260250 0.2652400
1.9768800 0.0018860 0.0043170 0.1650660 -0.1085610 0.0285210 0.3977440 0.7120250
0.9521430 -0.0000610 -0.0002310 0.0016990 0.7849520 -0.3245640 -1.4946160 -3.7592960
0.4336490 0.0000100 -0.0000460 0.0027620 0.5342750 -0.3700090 0.2297770 3.7656100
0.1145890 -0.0000100 -0.0000230 -0.0003210 0.0397640 0.2587600 2.4372080 -1.0027180
0.0584420 0.0000070 0.0000130 0.0002510 -0.0144210 0.6441050 -1.5738370 -1.4369880
Nb S
0.0261710 1.0000000
Nb S
0.0117000 1.0000000
Nb P
1081950.0000000 0.0000150 -0.0000060 0.0000020 -0.0000010 -0.0000010 -0.0000010
178505.0000000 0.0000550 -0.0000230 0.0000080 -0.0000020 -0.0000030 -0.0000050
40400.2000000 0.0002130 -0.0000880 0.0000320 -0.0000090 -0.0000130 -0.0000210
11646.1000000 0.0007810 -0.0003230 0.0001170 -0.0000320 -0.0000470 -0.0000770
4025.9500000 0.0027980 -0.0011610 0.0004210 -0.0001160 -0.0001710 -0.0002860
1590.7600000 0.0095200 -0.0039790 0.0014440 -0.0003980 -0.0005830 -0.0009390
692.1700000 0.0295350 -0.0125140 0.0045510 -0.0012590 -0.0018480 -0.0031050
322.4500000 0.0806560 -0.0350620 0.0127820 -0.0035260 -0.0051640 -0.0082690
157.5390000 0.1812980 -0.0820970 0.0301060 -0.0083400 -0.0122450 -0.0207510
79.5406000 0.3098780 -0.1482120 0.0547220 -0.0151020 -0.0221060 -0.0348160
41.0712000 0.3460410 -0.1690290 0.0627290 -0.0174760 -0.0257350 -0.0463250
21.5218000 0.1933500 -0.0035330 -0.0065180 0.0023180 0.0035940 0.0147710
11.3695000 0.0364850 0.3067500 -0.1412030 0.0396640 0.0576340 0.0803410
6.0122400 -0.0053490 0.4848860 -0.2524050 0.0740170 0.1096990 0.2209270
3.1533300 -0.0047070 0.2827780 -0.1357600 0.0359800 0.0520880 0.0334430
1.6193400 -0.0007060 0.0428690 0.2922750 -0.0977950 -0.1418920 -0.2002930
0.8011640 0.0000120 -0.0004370 0.5296340 -0.2127080 -0.3298490 -1.0346950
0.3849500 0.0000720 -0.0022680 0.3314770 -0.1204140 -0.1568540 0.9987380
0.1534890 0.0000010 -0.0001410 0.0542130 0.2917430 0.6292060 0.9322770
0.0654720 0.0000030 -0.0000700 -0.0034560 0.5912140 0.5198610 -1.1496270
Nb P
0.0270960 1.0000000
Nb P
0.0112000 1.0000000
Nb D
2047.1800000 0.0001570 -0.0000380 0.0000390 -0.0000570
599.8590000 0.0013530 -0.0003270 0.0003390 -0.0004800
224.1360000 0.0081000 -0.0019570 0.0020300 -0.0029260
97.1815000 0.0325480 -0.0079200 0.0082370 -0.0117090
45.9133000 0.0965810 -0.0236740 0.0246380 -0.0358010
22.7242000 0.2118530 -0.0524380 0.0547380 -0.0780390
11.5075000 0.3227170 -0.0771350 0.0794650 -0.1128190
5.8693800 0.3378230 -0.0748630 0.0746190 -0.0870670
2.9685200 0.2005590 0.0085390 -0.0244160 0.0687310
1.4328500 0.0475920 0.1936060 -0.2434820 0.4755960
0.6629510 0.0021660 0.3516780 -0.4058840 0.3420330
0.2940320 0.0004910 0.3741950 -0.0692540 -0.8311780
0.1239340 -0.0001120 0.2573040 0.5462220 -0.2779220
Nb D
0.0483960 1.0000000
Nb D
0.0189000 1.0000000
Nb F
0.9219000 1.0000000
Nb F
0.2533000 1.0000000
Nb F
0.0921000 1.0000000
Nb G
0.5817000 1.0000000
Nb G
0.2175000 1.0000000
end
basis "Mo_aug-cc-pVTZ-DK" SPHERICAL
Mo S
162227000.0000000 0.0000430 -0.0000170 0.0000060 -0.0000020 0.0000010 0.0000010 0.0000020
25688100.0000000 0.0001130 -0.0000460 0.0000160 -0.0000060 0.0000020 0.0000030 0.0000050
5428430.0000000 0.0003120 -0.0001270 0.0000450 -0.0000180 0.0000050 0.0000090 0.0000140
1432080.0000000 0.0007130 -0.0002900 0.0001040 -0.0000400 0.0000110 0.0000210 0.0000320
446571.0000000 0.0015320 -0.0006250 0.0002230 -0.0000870 0.0000240 0.0000450 0.0000690
157565.0000000 0.0031310 -0.0012800 0.0004580 -0.0001780 0.0000490 0.0000910 0.0001400
60800.4000000 0.0063490 -0.0026090 0.0009350 -0.0003640 0.0000990 0.0001890 0.0002920
25011.8000000 0.0129570 -0.0053630 0.0019260 -0.0007510 0.0002050 0.0003780 0.0005780
10771.0000000 0.0269590 -0.0113070 0.0040900 -0.0015920 0.0004350 0.0008380 0.0013010
4796.8400000 0.0565710 -0.0242550 0.0088380 -0.0034440 0.0009410 0.0017090 0.0026000
2193.2000000 0.1154950 -0.0517120 0.0192220 -0.0074690 0.0020390 0.0039900 0.0062270
1025.7600000 0.2118170 -0.1029860 0.0394110 -0.0153240 0.0041890 0.0074660 0.0112900
490.1640000 0.3050670 -0.1749000 0.0713080 -0.0276010 0.0075440 0.0152260 0.0240220
239.3290000 0.2726880 -0.2038080 0.0899960 -0.0350830 0.0096130 0.0155120 0.0226650
119.4130000 0.1085990 -0.0524740 0.0229770 -0.0088450 0.0024130 0.0107860 0.0198790
60.8193000 0.0311930 0.3315870 -0.2304730 0.0935010 -0.0258250 -0.0632730 -0.1063440
31.5113000 0.0337550 0.5329750 -0.5003740 0.2216680 -0.0619260 -0.0871520 -0.1260250
16.4919000 0.0144760 0.2456630 -0.2664810 0.1190100 -0.0334550 -0.1252170 -0.2195240
8.6161400 0.0066790 0.0418160 0.4671500 -0.2618900 0.0758980 0.2657180 0.4965450
4.4141500 0.0068920 0.0205410 0.7226830 -0.6954170 0.2199000 0.2413300 0.3930060
2.1627000 0.0017280 0.0045370 0.1735690 -0.1131260 0.0297750 0.4142440 0.5776010
1.0461000 -0.0000530 -0.0002940 0.0018230 0.7962080 -0.3303870 -1.5497140 -3.7540260
0.4762780 0.0000120 -0.0001050 0.0025560 0.5331810 -0.3598590 0.2795180 3.8634390
0.1268570 -0.0000100 -0.0000250 -0.0003390 0.0387520 0.2478020 2.3193200 -1.2209960
0.0638610 0.0000060 0.0000120 0.0002540 -0.0137460 0.6410330 -1.4392150 -1.1453990
Mo S
0.0281070 1.0000000
Mo S
0.0124000 1.0000000
Mo P
1206380.0000000 0.0000150 -0.0000060 0.0000020 0.0000010 -0.0000010 -0.0000020
200084.0000000 0.0000550 -0.0000230 0.0000080 0.0000020 -0.0000040 -0.0000060
45281.8000000 0.0002070 -0.0000870 0.0000320 0.0000090 -0.0000140 -0.0000220
13010.1000000 0.0007480 -0.0003160 0.0001160 0.0000320 -0.0000490 -0.0000780
4474.9900000 0.0026550 -0.0011260 0.0004140 0.0001130 -0.0001750 -0.0002890
1758.5000000 0.0090060 -0.0038440 0.0014130 0.0003870 -0.0005950 -0.0009480
761.2450000 0.0280320 -0.0121250 0.0044670 0.0012260 -0.0018950 -0.0031370
353.1500000 0.0771040 -0.0341830 0.0126280 0.0034590 -0.0053190 -0.0084320
172.0400000 0.1752570 -0.0808960 0.0300720 0.0082700 -0.0127850 -0.0213280
86.7370000 0.3039310 -0.1480080 0.0554390 0.0151950 -0.0233360 -0.0364610
44.7887000 0.3475700 -0.1740180 0.0656020 0.0181410 -0.0282080 -0.0495890
23.5044000 0.2025980 -0.0169970 -0.0014620 -0.0008960 0.0018820 0.0115670
12.4520000 0.0425910 0.2938150 -0.1396540 -0.0390370 0.0591650 0.0832840
6.6120500 -0.0028980 0.4869490 -0.2601410 -0.0757210 0.1192730 0.2325200
3.4870300 -0.0036770 0.2947520 -0.1484840 -0.0397200 0.0589200 0.0500170
1.8033000 -0.0005880 0.0473630 0.2907740 0.0976010 -0.1483110 -0.2401780
0.8939430 0.0000180 -0.0003780 0.5350980 0.2133040 -0.3626210 -1.0327420
0.4285930 0.0000700 -0.0023640 0.3336620 0.1173450 -0.1214220 1.0666440
0.1701960 0.0000020 -0.0001630 0.0538120 -0.2870540 0.6465160 0.8318460
0.0716650 0.0000020 -0.0000630 -0.0033760 -0.5891390 0.4914620 -1.1222900
Mo P
0.0292390 1.0000000
Mo P
0.0119000 1.0000000
Mo D
2176.1800000 0.0001630 -0.0000420 0.0000430 -0.0000640
623.7920000 0.0014450 -0.0003760 0.0003800 -0.0005580
231.7980000 0.0086280 -0.0022460 0.0022850 -0.0033850
100.5040000 0.0344030 -0.0090320 0.0091540 -0.0134850
47.5065000 0.1016110 -0.0268800 0.0274530 -0.0410260
23.5103000 0.2202730 -0.0588460 0.0598630 -0.0885620
11.9078000 0.3299860 -0.0847910 0.0857070 -0.1236640
6.0820200 0.3348450 -0.0784200 0.0730670 -0.0878110
3.0807100 0.1856540 0.0257280 -0.0421480 0.1169900
1.4852500 0.0393380 0.2293670 -0.2892500 0.5726770
0.6892400 0.0014100 0.3725650 -0.3951860 0.1386100
0.3073880 0.0004510 0.3577360 0.0520610 -0.9149480
0.1305320 -0.0000990 0.2187660 0.5781250 0.0060120
Mo D
0.0512460 1.0000000
Mo D
0.0201000 1.0000000
Mo F
1.1156000 1.0000000
Mo F
0.3136000 1.0000000
Mo F
0.1190000 1.0000000
Mo G
0.7188000 1.0000000
Mo G
0.2855000 1.0000000
end
basis "Tc_aug-cc-pVTZ-DK" SPHERICAL
Tc S
178961000.0000000 0.0000430 -0.0000190 0.0000060 -0.0000030 0.0000010 0.0000010 0.0000020
28148200.0000000 0.0001140 -0.0000490 0.0000170 -0.0000070 0.0000020 0.0000030 0.0000050
5914010.0000000 0.0003140 -0.0001350 0.0000460 -0.0000180 0.0000050 0.0000090 0.0000150
1552760.0000000 0.0007180 -0.0003090 0.0001060 -0.0000420 0.0000110 0.0000220 0.0000330
482395.0000000 0.0015410 -0.0006650 0.0002290 -0.0000910 0.0000240 0.0000470 0.0000720
169737.0000000 0.0031420 -0.0013590 0.0004680 -0.0001850 0.0000500 0.0000950 0.0001460
65376.0000000 0.0063430 -0.0027560 0.0009530 -0.0003770 0.0001010 0.0001960 0.0003030
26865.3000000 0.0128650 -0.0056310 0.0019510 -0.0007720 0.0002070 0.0003890 0.0006030
11564.1000000 0.0265800 -0.0117810 0.0041130 -0.0016260 0.0004350 0.0008580 0.0013250
5150.3200000 0.0553900 -0.0250750 0.0088260 -0.0034910 0.0009350 0.0017310 0.0026850
2355.6900000 0.1125490 -0.0530900 0.0191010 -0.0075330 0.0020160 0.0040390 0.0062370
1102.3400000 0.2063370 -0.1052320 0.0390900 -0.0154220 0.0041320 0.0074900 0.0116520
527.0590000 0.2990520 -0.1783810 0.0709630 -0.0278620 0.0074660 0.0154580 0.0238440
257.4680000 0.2719330 -0.2095460 0.0909350 -0.0359250 0.0096460 0.0157540 0.0248310
128.5040000 0.1126190 -0.0629670 0.0274540 -0.0107650 0.0028900 0.0122800 0.0182700
65.4587000 0.0375590 0.3179020 -0.2234740 0.0918410 -0.0248900 -0.0635560 -0.0979380
33.9144000 0.0437580 0.5332110 -0.5028100 0.2257930 -0.0618080 -0.0871020 -0.1470280
17.7481000 0.0196590 0.2551560 -0.2858970 0.1309140 -0.0362310 -0.1366610 -0.1982040
9.2726700 0.0081340 0.0449990 0.4598010 -0.2642190 0.0754020 0.2761530 0.4388850
4.7523800 0.0081610 0.0227030 0.7330610 -0.7202240 0.2236020 0.2425900 0.5325560
2.3310300 0.0020330 0.0049700 0.1760240 -0.1028710 0.0248900 0.4418520 0.4184560
1.1301700 -0.0000570 -0.0002370 0.0021870 0.8117620 -0.3329940 -1.6460860 -3.6812570
0.5131080 0.0000130 -0.0000920 0.0024930 0.5218420 -0.3418400 0.4232050 3.8999050
0.1304190 -0.0000100 -0.0000180 -0.0002820 0.0351890 0.2850890 2.2050540 -1.5926540
0.0638980 0.0000070 0.0000080 0.0002220 -0.0127690 0.6232290 -1.4702530 -0.6172010
Tc S
0.0284770 1.0000000
Tc S
0.0127000 1.0000000
Tc P
1341110.0000000 0.0000150 -0.0000060 0.0000020 -0.0000010 -0.0000010 -0.0000020
223449.0000000 0.0000540 -0.0000230 0.0000090 -0.0000020 -0.0000040 -0.0000060
50289.1000000 0.0002060 -0.0000850 0.0000330 -0.0000090 -0.0000140 -0.0000230
14301.8000000 0.0007400 -0.0003070 0.0001170 -0.0000320 -0.0000510 -0.0000820
4864.9100000 0.0026260 -0.0010940 0.0004190 -0.0001130 -0.0001840 -0.0002990
1893.2600000 0.0089310 -0.0037460 0.0014340 -0.0003850 -0.0006260 -0.0009910
813.7200000 0.0278940 -0.0118550 0.0045490 -0.0012240 -0.0020040 -0.0032650
375.8210000 0.0769050 -0.0335210 0.0128910 -0.0034600 -0.0056270 -0.0088730
182.6910000 0.1751450 -0.0795270 0.0307600 -0.0082870 -0.0135870 -0.0222830
92.0455000 0.3045590 -0.1460930 0.0568800 -0.0152770 -0.0247950 -0.0386770
47.5245000 0.3498630 -0.1725010 0.0675890 -0.0183080 -0.0302750 -0.0517820
24.9323000 0.2044260 -0.0163100 -0.0012950 0.0008390 0.0022220 0.0107390
13.1975000 0.0401360 0.2987230 -0.1455070 0.0399270 0.0637270 0.0937030
7.0011400 -0.0078320 0.4925100 -0.2719500 0.0775620 0.1306480 0.2422200
3.6931800 -0.0064270 0.2883970 -0.1411130 0.0366150 0.0554210 0.0577850
1.9177400 -0.0009580 0.0435590 0.3140090 -0.1039740 -0.1678540 -0.3227350
0.9528720 0.0000480 -0.0007580 0.5364510 -0.2105780 -0.3953770 -1.0029390
0.4573390 0.0001060 -0.0025530 0.3167580 -0.1018400 -0.0513970 1.2167690
0.1805310 0.0000040 -0.0001370 0.0478290 0.2924190 0.6680980 0.6344150
0.0752910 0.0000030 -0.0000690 -0.0030480 0.5825860 0.4465640 -1.0760190
Tc P
0.0304790 1.0000000
Tc P
0.0123000 1.0000000
Tc D
2481.8700000 0.0001470 -0.0000400 0.0000400 -0.0000630
697.0580000 0.0013290 -0.0003670 0.0003580 -0.0005610
257.4370000 0.0079720 -0.0022000 0.0021620 -0.0034270
111.6320000 0.0320700 -0.0089220 0.0087300 -0.0137590
52.8611000 0.0959310 -0.0269030 0.0265440 -0.0424820
26.2047000 0.2127570 -0.0603340 0.0593390 -0.0941600
13.2981000 0.3266690 -0.0893810 0.0873960 -0.1349860
6.8185100 0.3388620 -0.0847870 0.0756220 -0.0964510
3.4826200 0.1933480 0.0209990 -0.0335180 0.1169460
1.7064600 0.0433620 0.2292420 -0.2818520 0.6181420
0.8045800 0.0020080 0.3731980 -0.3974720 0.1134760
0.3630130 0.0004560 0.3559500 0.0432450 -0.9378260
0.1545410 -0.0000580 0.2172430 0.5763730 0.0451100
Tc D
0.0602240 1.0000000
Tc D
0.0235000 1.0000000
Tc F
1.3052000 1.0000000
Tc F
0.3737000 1.0000000
Tc F
0.1460000 1.0000000
Tc G
0.8539000 1.0000000
Tc G
0.3554000 1.0000000
end
basis "Ru_aug-cc-pVTZ-DK" SPHERICAL
Ru S
192708000.0000000 0.0000430 -0.0000220 0.0000070 -0.0000030 0.0000010 0.0000010 0.0000020
30168800.0000000 0.0001140 -0.0000570 0.0000180 -0.0000070 0.0000020 0.0000040 0.0000050
6339070.0000000 0.0003130 -0.0001560 0.0000480 -0.0000190 0.0000050 0.0000100 0.0000150
1668940.0000000 0.0007100 -0.0003550 0.0001100 -0.0000440 0.0000120 0.0000240 0.0000340
520455.0000000 0.0015130 -0.0007580 0.0002340 -0.0000940 0.0000250 0.0000510 0.0000720
183800.0000000 0.0030630 -0.0015390 0.0004760 -0.0001910 0.0000500 0.0001020 0.0001470
70986.5000000 0.0061410 -0.0030990 0.0009620 -0.0003850 0.0001010 0.0002090 0.0002990
29211.0000000 0.0123760 -0.0062850 0.0019580 -0.0007830 0.0002070 0.0004130 0.0005990
12572.0000000 0.0254270 -0.0130610 0.0041060 -0.0016400 0.0004320 0.0009030 0.0012830
5590.3500000 0.0527840 -0.0276330 0.0087800 -0.0035080 0.0009250 0.0018220 0.0026640
2549.9300000 0.1071880 -0.0582250 0.0189830 -0.0075650 0.0019940 0.0042320 0.0059650
1189.0600000 0.1971680 -0.1149260 0.0389780 -0.0155340 0.0040990 0.0079160 0.0117050
566.3840000 0.2875370 -0.1935060 0.0712210 -0.0282560 0.0074550 0.0163240 0.0226950
275.7140000 0.2633660 -0.2260240 0.0925470 -0.0369270 0.0097680 0.0171370 0.0267800
137.2420000 0.1126640 -0.0751900 0.0306350 -0.0121770 0.0032110 0.0133870 0.0143220
69.8096000 0.0551880 0.3072190 -0.2207380 0.0918450 -0.0244990 -0.0661850 -0.0845700
36.1751000 0.0735220 0.5283130 -0.5059410 0.2302230 -0.0621450 -0.0942920 -0.1692620
18.9686000 0.0345760 0.2587270 -0.2986110 0.1396390 -0.0380230 -0.1476670 -0.1546610
9.9474900 0.0113210 0.0479550 0.4492940 -0.2641930 0.0742580 0.2896810 0.3409410
5.1249000 0.0102330 0.0251360 0.7395890 -0.7396320 0.2271880 0.2757290 0.6767680
2.5290800 0.0025890 0.0057370 0.1826020 -0.1040900 0.0232510 0.4451830 0.2555380
1.2282400 -0.0000550 -0.0001660 0.0034490 0.8185660 -0.3313700 -1.7607630 -3.5119980
0.5576660 0.0000190 -0.0000400 0.0029330 0.5210750 -0.3331680 0.5554240 3.7906500
0.1412190 -0.0000110 -0.0000170 -0.0002380 0.0347060 0.2761890 2.0537870 -1.5455260
0.0677970 0.0000070 0.0000090 0.0002020 -0.0119300 0.6217720 -1.3630430 -0.6554390
Ru S
0.0299500 1.0000000
Ru S
0.0132000 1.0000000
Ru P
1452000.0000000 0.0000160 -0.0000070 0.0000030 -0.0000010 -0.0000010 -0.0000020
242440.0000000 0.0000550 -0.0000230 0.0000090 -0.0000020 -0.0000040 -0.0000060
54514.6000000 0.0002070 -0.0000870 0.0000340 -0.0000090 -0.0000160 -0.0000240
15468.7000000 0.0007370 -0.0003110 0.0001210 -0.0000310 -0.0000560 -0.0000860
5248.3500000 0.0025880 -0.0010960 0.0004250 -0.0001090 -0.0001990 -0.0003100
2037.6900000 0.0087400 -0.0037280 0.0014470 -0.0003710 -0.0006690 -0.0010280
874.0680000 0.0272330 -0.0117680 0.0045760 -0.0011790 -0.0021410 -0.0033530
403.0030000 0.0752290 -0.0333290 0.0129940 -0.0033370 -0.0060000 -0.0092050
195.5710000 0.1724010 -0.0795170 0.0311910 -0.0080470 -0.0146490 -0.0230360
98.3394000 0.3026450 -0.1474680 0.0582600 -0.0149740 -0.0268340 -0.0409390
50.6490000 0.3516500 -0.1762520 0.0701040 -0.0181950 -0.0335550 -0.0542620
26.4932000 0.2078440 -0.0196990 -0.0003640 0.0006240 0.0026000 0.0090420
13.9803000 0.0417110 0.3033190 -0.1519670 0.0399400 0.0699410 0.1061360
7.3979000 -0.0064740 0.4980940 -0.2839930 0.0778640 0.1473520 0.2503260
3.9002600 -0.0054520 0.2815930 -0.1329090 0.0321270 0.0507380 0.0712790
2.0320700 -0.0007630 0.0404230 0.3370420 -0.1072560 -0.1932550 -0.4298390
1.0086100 0.0000240 -0.0003950 0.5386410 -0.2039290 -0.4491210 -0.9502270
0.4819550 0.0000870 -0.0022270 0.2994580 -0.0832740 0.0579430 1.4174230
0.1850400 -0.0000010 -0.0000530 0.0409390 0.3000320 0.7129020 0.3255950
0.0762420 0.0000030 -0.0000720 -0.0031450 0.5736740 0.3585830 -1.0012110
Ru P
0.0306540 1.0000000
Ru P
0.0123000 1.0000000
Ru D
2542.3500000 0.0001550 -0.0000450 0.0000440 -0.0000680
743.0080000 0.0012990 -0.0003750 0.0003680 -0.0005600
276.9520000 0.0077890 -0.0022530 0.0022170 -0.0034280
119.6690000 0.0319190 -0.0093050 0.0091350 -0.0139950
56.3448000 0.0967720 -0.0284640 0.0281380 -0.0439260
27.8568000 0.2147630 -0.0638600 0.0630960 -0.0976020
14.1591000 0.3281110 -0.0941660 0.0920460 -0.1382830
7.2956800 0.3375300 -0.0878080 0.0779820 -0.0910010
3.7509000 0.1893340 0.0272670 -0.0415170 0.1225150
1.8552600 0.0417930 0.2411360 -0.3024460 0.6496760
0.8820590 0.0021340 0.3760150 -0.3908460 0.0300890
0.4006220 0.0005090 0.3479190 0.0893140 -0.9156450
0.1713310 0.0000170 0.2077240 0.5664890 0.0780680
Ru D
0.0668650 1.0000000
Ru D
0.0261000 1.0000000
Ru F
1.5074000 1.0000000
Ru F
0.4386000 1.0000000
Ru F
0.1757000 1.0000000
Ru G
1.0050000 1.0000000
Ru G
0.4376000 1.0000000
end
basis "Rh_aug-cc-pVTZ-DK" SPHERICAL
Rh S
213061000.0000000 0.0000410 -0.0000260 0.0000070 -0.0000030 0.0000010 0.0000010 0.0000020
33108100.0000000 0.0001100 -0.0000680 0.0000180 -0.0000070 0.0000020 0.0000040 0.0000050
6913440.0000000 0.0003010 -0.0001870 0.0000490 -0.0000200 0.0000050 0.0000110 0.0000150
1810980.0000000 0.0006840 -0.0004250 0.0001130 -0.0000450 0.0000120 0.0000240 0.0000340
562527.0000000 0.0014550 -0.0009060 0.0002400 -0.0000970 0.0000250 0.0000520 0.0000730
198074.0000000 0.0029370 -0.0018340 0.0004870 -0.0001970 0.0000510 0.0001050 0.0001480
76340.6000000 0.0058650 -0.0036760 0.0009810 -0.0003960 0.0001020 0.0002140 0.0002980
31371.2000000 0.0117520 -0.0074080 0.0019860 -0.0008020 0.0002080 0.0004220 0.0006000
13490.6000000 0.0239790 -0.0152700 0.0041370 -0.0016680 0.0004320 0.0009110 0.0012610
5996.1200000 0.0494270 -0.0320130 0.0087900 -0.0035450 0.0009180 0.0018440 0.0026480
2734.3600000 0.0997830 -0.0667870 0.0189150 -0.0076080 0.0019690 0.0042110 0.0057740
1274.8500000 0.1829520 -0.1304240 0.0387700 -0.0155920 0.0040410 0.0079840 0.0116230
607.1210000 0.2665460 -0.2165740 0.0710510 -0.0284530 0.0073700 0.0161860 0.0217940
295.4460000 0.2442990 -0.2499370 0.0935170 -0.0376360 0.0097800 0.0178910 0.0277530
146.9910000 0.1089850 -0.0927970 0.0345320 -0.0138950 0.0035900 0.0131830 0.0124740
74.7215000 0.0817500 0.2900700 -0.2152480 0.0904650 -0.0236740 -0.0626660 -0.0746090
38.6938000 0.1214490 0.5194750 -0.5084960 0.2336940 -0.0620100 -0.1015000 -0.1821660
20.2775000 0.0595890 0.2618590 -0.3143880 0.1499740 -0.0400480 -0.1418450 -0.1293220
10.6314000 0.0166220 0.0497270 0.4448340 -0.2678420 0.0739010 0.2716340 0.2791770
5.4796100 0.0135140 0.0264760 0.7468470 -0.7601190 0.2301930 0.3220610 0.7646760
2.7083200 0.0033440 0.0059780 0.1836460 -0.0926090 0.0170700 0.3821780 0.1366130
1.3188500 -0.0000500 -0.0000730 0.0040760 0.8262530 -0.3280960 -1.7098630 -3.3264750
0.6001000 0.0000260 -0.0000110 0.0030130 0.5128390 -0.3218680 0.5355740 3.5716640
0.1559670 -0.0000120 -0.0000100 -0.0001950 0.0339050 0.2411940 1.8982110 -1.0829530
0.0744570 0.0000070 0.0000050 0.0001740 -0.0105950 0.6189110 -1.0618010 -1.1848310
Rh S
0.0322560 1.0000000
Rh S
0.0140000 1.0000000
Rh P
1586690.0000000 0.0000160 -0.0000070 0.0000030 -0.0000010 -0.0000010 -0.0000020
267081.0000000 0.0000550 -0.0000240 0.0000090 -0.0000020 -0.0000040 -0.0000070
60148.6000000 0.0002050 -0.0000870 0.0000340 -0.0000090 -0.0000170 -0.0000250
17023.4000000 0.0007190 -0.0003070 0.0001210 -0.0000320 -0.0000580 -0.0000880
5748.1500000 0.0025060 -0.0010740 0.0004220 -0.0001110 -0.0002060 -0.0003100
2219.3800000 0.0084360 -0.0036410 0.0014320 -0.0003750 -0.0006920 -0.0010360
947.0230000 0.0263400 -0.0115130 0.0045390 -0.0011920 -0.0022160 -0.0033490
434.7980000 0.0731120 -0.0327470 0.0129400 -0.0033900 -0.0062500 -0.0093580
210.4080000 0.1687330 -0.0786590 0.0312870 -0.0082320 -0.0153280 -0.0232300
105.6630000 0.2988080 -0.1470790 0.0589230 -0.0154520 -0.0284180 -0.0424770
54.4289000 0.3522800 -0.1789620 0.0722720 -0.0191290 -0.0360050 -0.0555120
28.5070000 0.2139170 -0.0282530 0.0031760 -0.0003080 0.0007390 0.0040330
15.0732000 0.0456750 0.2951900 -0.1513070 0.0406730 0.0737870 0.1140780
7.9939600 -0.0055150 0.5009450 -0.2918580 0.0815780 0.1567930 0.2471390
4.2223900 -0.0051750 0.2883620 -0.1385420 0.0348050 0.0600870 0.1068440
2.2020000 -0.0007540 0.0422210 0.3418460 -0.1120900 -0.2175560 -0.5122660
1.0946600 0.0000190 -0.0001020 0.5397560 -0.2104010 -0.4730350 -0.8892670
0.5241370 0.0000800 -0.0021210 0.2966600 -0.0819680 0.1035350 1.4465490
0.2041700 -0.0000010 -0.0000250 0.0408550 0.3056700 0.7017780 0.2479960
0.0842270 0.0000030 -0.0000780 -0.0027560 0.5729850 0.3464260 -0.9632110
Rh P
0.0337970 1.0000000
Rh P
0.0136000 1.0000000
Rh D
2792.9700000 0.0001480 -0.0000440 0.0000450 -0.0000660
802.4110000 0.0012730 -0.0003830 0.0003860 -0.0005640
296.3820000 0.0077100 -0.0023210 0.0023570 -0.0034690
127.7060000 0.0316940 -0.0096160 0.0097350 -0.0142960
60.1914000 0.0960960 -0.0294330 0.0300490 -0.0446570
29.8287000 0.2138980 -0.0662430 0.0675750 -0.1006180
15.1894000 0.3292350 -0.0985040 0.0991900 -0.1407410
7.8338600 0.3391930 -0.0913240 0.0820690 -0.0900030
4.0347000 0.1871580 0.0328620 -0.0522600 0.1367850
2.0068000 0.0403970 0.2523970 -0.3346050 0.6761930
0.9589780 0.0022420 0.3790570 -0.3769710 -0.0619930
0.4378690 0.0005540 0.3402040 0.1428500 -0.9061800
0.1884020 0.0000850 0.1979080 0.5594820 0.1541380
Rh D
0.0739060 1.0000000
Rh D
0.0290000 1.0000000
Rh F
1.7214000 1.0000000
Rh F
0.5080000 1.0000000
Rh F
0.2080000 1.0000000
Rh G
1.1557000 1.0000000
Rh G
0.5224000 1.0000000
end
basis "Pd_aug-cc-pVTZ-DK" SPHERICAL
Pd S
231969000.0000000 0.0000380 -0.0000310 0.0000070 -0.0000030 0.0000010 0.0000010 0.0000020
35874000.0000000 0.0001010 -0.0000840 0.0000190 -0.0000080 0.0000020 0.0000040 0.0000060
7478510.0000000 0.0002770 -0.0002290 0.0000510 -0.0000210 0.0000050 0.0000110 0.0000160
1959210.0000000 0.0006270 -0.0005200 0.0001150 -0.0000470 0.0000120 0.0000240 0.0000350
609102.0000000 0.0013270 -0.0011030 0.0002450 -0.0001000 0.0000250 0.0000510 0.0000750
214666.0000000 0.0026660 -0.0022200 0.0004940 -0.0002010 0.0000510 0.0001030 0.0001510
82772.4000000 0.0052950 -0.0044240 0.0009900 -0.0004030 0.0001020 0.0002090 0.0003030
34005.0000000 0.0105500 -0.0088620 0.0019940 -0.0008110 0.0002060 0.0004110 0.0006090
14607.5000000 0.0213990 -0.0181430 0.0041330 -0.0016800 0.0004260 0.0008800 0.0012660
6480.7700000 0.0438700 -0.0377710 0.0087440 -0.0035550 0.0009030 0.0017780 0.0026640
2948.3800000 0.0881890 -0.0782330 0.0187720 -0.0076130 0.0019330 0.0040400 0.0057520
1370.9700000 0.1612280 -0.1515500 0.0385280 -0.0156200 0.0039720 0.0076940 0.0117020
651.1640000 0.2336970 -0.2484170 0.0709410 -0.0286400 0.0072770 0.0156030 0.0217740
316.1400000 0.2112000 -0.2821950 0.0945880 -0.0383650 0.0097830 0.0176250 0.0286790
157.0170000 0.0981310 -0.1138920 0.0379940 -0.0154230 0.0039080 0.0133050 0.0126960
79.7486000 0.1177200 0.2668050 -0.2101840 0.0890860 -0.0228670 -0.0591740 -0.0711980
41.3024000 0.1899080 0.4972710 -0.5097240 0.2364510 -0.0615870 -0.0994380 -0.1893120
21.6692000 0.0967030 0.2581180 -0.3292160 0.1594410 -0.0417860 -0.1403710 -0.1263150
11.3839000 0.0244730 0.0500270 0.4337730 -0.2656280 0.0719530 0.2582880 0.2556980
5.8823900 0.0181770 0.0264220 0.7551420 -0.7776520 0.2314620 0.3199000 0.8089060
2.9146900 0.0045120 0.0060790 0.1893900 -0.0921080 0.0153060 0.3668280 0.1081360
1.4182000 -0.0000340 -0.0000090 0.0046220 0.8341870 -0.3249280 -1.6365500 -3.2497450
0.6431560 0.0000380 0.0000170 0.0031330 0.5096530 -0.3116880 0.5083560 3.3999180
0.1621260 -0.0000120 -0.0000070 -0.0001840 0.0323300 0.2542590 1.7709410 -0.8439920
0.0757470 0.0000080 0.0000040 0.0001700 -0.0101750 0.6130390 -0.8830610 -1.3578290
Pd S
0.0328330 1.0000000
Pd S
0.0142000 1.0000000
Pd P
1789180.0000000 0.0000160 -0.0000070 0.0000030 -0.0000010 -0.0000010 -0.0000020
299329.0000000 0.0000550 -0.0000240 0.0000090 -0.0000020 -0.0000050 -0.0000070
66902.0000000 0.0002010 -0.0000870 0.0000340 -0.0000080 -0.0000170 -0.0000250
18783.6000000 0.0007020 -0.0003030 0.0001200 -0.0000290 -0.0000610 -0.0000880
6293.7500000 0.0024310 -0.0010540 0.0004190 -0.0001010 -0.0002120 -0.0003100
2413.2000000 0.0081640 -0.0035630 0.0014180 -0.0003430 -0.0007110 -0.0010370
1023.6400000 0.0255500 -0.0112890 0.0045040 -0.0010910 -0.0022860 -0.0033390
467.7130000 0.0713070 -0.0322750 0.0129120 -0.0031190 -0.0064660 -0.0094370
225.4890000 0.1658860 -0.0781140 0.0314570 -0.0076350 -0.0160240 -0.0234360
112.9220000 0.2965360 -0.1474240 0.0598250 -0.0144670 -0.0298970 -0.0436950
58.0528000 0.3536860 -0.1817680 0.0743730 -0.0181630 -0.0386350 -0.0570030
30.3656000 0.2181360 -0.0333360 0.0052590 -0.0007540 0.0001520 0.0013980
16.0450000 0.0479290 0.2940170 -0.1540920 0.0381890 0.0777120 0.1211760
8.5088900 -0.0047840 0.5046260 -0.3005170 0.0778260 0.1689660 0.2485120
4.4978300 -0.0047910 0.2878520 -0.1366150 0.0306690 0.0607940 0.1276570
2.3502500 -0.0006970 0.0416890 0.3543360 -0.1073350 -0.2409540 -0.5961590
1.1661100 0.0000100 0.0001300 0.5418340 -0.1913910 -0.5057780 -0.8149230
0.5548970 0.0000700 -0.0019180 0.2883550 -0.0731510 0.1936520 1.5239800
0.2085100 -0.0000020 0.0000030 0.0365610 0.2904240 0.7150110 0.0450920
0.0843150 0.0000030 -0.0000710 -0.0031140 0.5689310 0.2874470 -0.8914620
Pd P
0.0331870 1.0000000
Pd P
0.0131000 1.0000000
Pd D
2997.7400000 0.0001490 -0.0000460 0.0000480 -0.0000680
844.3660000 0.0013050 -0.0004060 0.0004230 -0.0005980
311.0270000 0.0078450 -0.0024450 0.0025630 -0.0036080
134.3580000 0.0320110 -0.0100510 0.0105060 -0.0149140
63.4728000 0.0970150 -0.0307790 0.0324630 -0.0461640
31.4809000 0.2161310 -0.0692950 0.0730710 -0.1056720
16.0390000 0.3321270 -0.1029380 0.1066220 -0.1426130
8.2870200 0.3383070 -0.0931070 0.0845210 -0.0885790
4.2820600 0.1815710 0.0412880 -0.0679160 0.1635420
2.1441800 0.0380030 0.2637390 -0.3669810 0.6958060
1.0309300 0.0022880 0.3806010 -0.3563970 -0.1681640
0.4734790 0.0005860 0.3321510 0.1955400 -0.8831910
0.2050020 0.0001450 0.1880590 0.5516610 0.2342950
Pd D
0.0809930 1.0000000
Pd D
0.0320000 1.0000000
Pd F
1.9443000 1.0000000
Pd F
0.5809000 1.0000000
Pd F
0.2424000 1.0000000
Pd G
1.3187000 1.0000000
Pd G
0.6192000 1.0000000
end
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