/usr/share/nwchem/libraries/aug-cc-pvtz-j is in nwchem-data 6.6+r27746-2.
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# Elements References
# -------- ----------
# H C N O F: T. Enevoldsen, J. Oddershede and S. P. A. Sauer, Correlated calculations of indirect nuclear spin-spin coupling constants using second order polarization propagator approximations : SOPPA and SOPPA(CCSD), Theor. Chem. Acc. 100, 275-284 (1998).
# H C N O S: Provasi, G. A. Aucar and S. P. A. Sauer, The effect of lone-pairs and electronegativity on the indirect nuclear spin-spin coupling constants in CH2X (X = CH2, NH, O, S). Ab initio calculations using optimized contracted basis sets, J. Chem. Phys. 115, 1324-1334 (2001).
# F: V. Barone, P. F. Provasi, J. E. Peralta, J. P. Snyder, S. P. A. Sauer and R. H. Contreras, DFT Substituent Effects on Scalar 2J(19F, 19F) and 3J(19F,19F) NMR Couplings: A Comparison of SOPPA and DFT Methods, J. Phys. Chem. A 107, 4748-4754 (2003).
# H C N O F: T. H. Dunning, Jr., Gaussian basis sets for use in correlated molecular calculations. I. The atoms boron through neon and hydrogen, J. Chem. Phys. 90, 1007 (1989).
# H C N O F: R. A. Kendall, T. H. Dunning, Jr. and R. J. Harrison, Electron affinities of the first-row atoms revisited. Systematic basis sets and wave functions, J. Chem. Phys. 96, 6796 (1992).
# S: D. E. Woon and T. H. Dunning, Jr., Gaussian basis sets for use in correlated molecular calculations. III. The atoms aluminum through argon, J. Chem. Phys. 98, 1358 (1993).
# B: T. H. Dunning, Jr., Gaussian basis sets for use in correlated molecular calculations. I. The atoms boron through neon and hydrogen, J. Chem. Phys. 90, 1007 (1989).
# B, Al: T. Enevoldsen, J. Oddershede and S. P. A. Sauer, Correlated calculations of indirect nuclear spin-spin coupling constants using second order polarization propagator approximations : SOPPA and SOPPA(CCSD), Theor. Chem. Acc. 100, 275-284 (1998).
# Al, Si, P, Cl: D. E. Woon and T. H. Dunning, Jr., Gaussian basis sets for use in correlated molecular calculations. III. The atoms aluminum through argon, J. Chem. Phys. 98, 1358 (1993).
# Si: S. P. A. Sauer and W. T. Raynes, Unexpected Differential Sensitivity of Nuclear Spin-Spin Coupling Constants to Bond Stretching in BH4-, NH4+ and SiH4, J. Chem. Phys. 113, 3121-3129 (2000).
# Si: S. P. A. Sauer, W. T. Raynes and R. A. Nicholls, Nuclear spin-spin coupling in silane and its isotopomers: ab initio calculation and experimental investigation, J. Chem. Phys. 115, 5994-6006 (2001).
# B, Al, Si, P, Cl: P. F. Provasi and S. P. A. Sauer, Optimized Basis Sets for the Calculation of Indirect Nuclear Spin-Spin Coupling Constants Involving the Atoms B, Al, Si, P and Cl, J. Chem. Phys. 133, 054308 (2010)
# Se: Se: Y. Yu. Rusakov, L. B. Krivdin, S. P. A. Sauer, E. P. Levanova and G.
# G. Levkovskaya, Structural trends of 77Se-1H spin-spin coupling constants and conformational behavior of 2-substituted selenophenes, Magn. Res. Chem.
# 48, 44-52 (2010)
# Sc Ti V Cr Mn Fe Co Ni Cu Zn: N. B. Balabanov, K. A. Peterson, Systematically convergent basis sets for transition metals. I. All-electron correlation consistent basis sets for the 3d elements Sc?Zn, J. Chem. Phys. 123, 64107 (2005).
# Sc Ti V Cr Mn Fe Co Ni Cu Zn: E. D. Hedegård, J. Kongsted and S. P. A. Sauer, Optimized Basis sets for Calculation of Electron Paramagnetic Resonance Hyperfine Coupling Constants: aug-cc-pVTZ-J for the 3d atoms Sc-Zn, J. Chem. Theory Comput. 7, 4077-4087 (2011).
#
basis "H_aug-cc-pVTZ-J" SPHERICAL
H S
66145.0000000 0.4137D-06
9950.0000000 0.3097D-05
1496.0000000 0.00004256
225.0000000 0.0003665
33.8700000 0.0047090
5.0950000 0.0374500
1.1590000 0.1536000
0.3258000 0.2868000
H S
5.0950000 1.0000000
H S
1.1590000 1.0000000
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
end
basis "B_aug-cc-pVTZ-J" SPHERICAL
B S
10813498.0000000 0.4393D-07
1621926.0000000 0.3292D-06
243274.0000000 0.4549D-05
36488.0000000 0.00003932
5473.0000000 0.0005115
820.9000000 0.0043260
186.8000000 0.0218900
52.8300000 0.0844200
17.0800000 0.2383000
5.9990000 0.4341000
2.2080000 0.3410000
0.5879000 0.0426300
0.2415000 -0.0180200
B S
52.8300000 1.0000000
B S
17.0800000 1.0000000
B S
5.9990000 1.0000000
B S
2.2080000 1.0000000
B S
0.5879000 1.0000000
B S
0.2415000 1.0000000
B S
0.0861000 1.0000000
B S
0.0291400 1.0000000
B P
12.0500000 0.0079610
2.6130000 0.0449300
0.7475000 0.1578000
0.2385000 0.2292000
0.0769800 0.35368000
B P
0.7475000 1.0000000
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
end
basis "C_aug-cc-pVTZ-J" SPHERICAL
C S
16289729.0000000 0.4196D-07
2442668.0000000 0.3147D-06
366281.0000000 0.4349D-05
54924.0000000 0.00003761
8236.0000000 0.0004893
1235.0000000 0.0041430
280.8000000 0.0210300
79.2700000 0.0818700
25.5900000 0.2345000
8.9970000 0.4340000
3.3190000 0.3446000
0.9059000 0.0446500
0.3643000 -0.0157700
C S
79.2700000 1.0000000
C S
25.5900000 1.0000000
C S
8.9970000 1.0000000
C S
3.3190000 1.0000000
C S
0.9059000 1.0000000
C S
0.3643000 1.0000000
C S
0.1285000 1.0000000
C S
0.0440200 1.0000000
C P
18.7100000 0.00964100
4.1330000 0.05747000
1.2000000 0.19090000
0.3827000 0.29730000
C P
1.2000000 1.0000000
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
end
basis "N_aug-cc-pVTZ-J" SPHERICAL
N S
22610777.0000000 0.4127D-07
3389636.0000000 0.3096D-06
508148.0000000 0.4282D-05
76177.0000000 0.00003702
11420.0000000 0.0004820
1712.0000000 0.0040810
389.3000000 0.0207300
110.0000000 0.0807800
35.5700000 0.2329000
12.5400000 0.4335000
4.6440000 0.3464000
1.2930000 0.0441700
0.5118000 -0.0117700
N S
110.0000000 1.0000000
N S
35.5700000 1.0000000
N S
12.5400000 1.0000000
N S
4.6440000 1.0000000
N S
1.2930000 1.0000000
N S
0.5118000 1.0000000
N S
0.1787000 1.0000000
N S
0.0576000 1.0000000
N P
26.6300000 0.01039000
5.9480000 0.06324000
1.7420000 0.20550000
0.5550000 0.30680000
N P
1.7420000 1.0000000
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
end
basis "O_aug-cc-pVTZ-J" SPHERICAL
O S
30307833.0000000 0.4018D-07
4545186.0000000 0.3012D-06
681629.0000000 0.4163D-05
102222.0000000 0.00003599
15330.0000000 0.0004683
2299.0000000 0.0039650
522.4000000 0.0202000
147.3000000 0.0792300
47.5500000 0.2305000
16.7600000 0.4332000
6.2070000 0.3495000
1.7520000 0.0448800
0.6882000 -0.0111900
O S
147.3000000 1.0000000
O S
47.5500000 1.0000000
O S
16.7600000 1.0000000
O S
6.2070000 1.0000000
O S
1.7520000 1.0000000
O S
0.6882000 1.0000000
O S
0.2384000 1.0000000
O S
0.0737600 1.0000000
O P
34.4600000 0.01193000
7.7490000 0.07277000
2.2800000 0.22880000
0.7156000 0.33740000
O P
2.2800000 1.0000000
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
end
basis "F_aug-cc-pVTZ-J" SPHERICAL
F S
38624049.0000000 0.4002D-07
5789645.0000000 0.3000D-06
867853.0000000 0.4152D-05
130088.0000000 0.00003589
19500.0000000 0.0004675
2923.0000000 0.0039590
664.5000000 0.0201600
187.5000000 0.0790700
60.6200000 0.2303000
21.4200000 0.4331000
7.9500000 0.3493000
2.2570000 0.0450700
0.8815000 -0.0111200
F S
187.5000000 1.0000000
F S
60.6200000 1.0000000
F S
21.4200000 1.0000000
F S
7.9500000 1.0000000
F S
2.2570000 1.0000000
F S
0.8815000 1.0000000
F S
0.3041000 1.0000000
F S
0.0915800 1.0000000
F P
43.8800000 0.01602000
9.9260000 0.10050000
2.9300000 0.30270000
0.9132000 0.47140300
F P
2.9300000 1.0000000
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
end
basis "Al_aug-cc-pVTZ-J" SPHERICAL
Al S
408304972.0000000 -0.5332D-08 -0.1384D-08
61156336.0000000 -0.3985D-07 -0.1037D-07
9160058.0000000 -0.5542D-06 -0.1439D-06
1372002.0000000 -0.4781D-05 -0.1243D-05
205500.0000000 -0.00006254 -0.00001624
30780.0000000 -0.0005319 -0.0001384
7006.0000000 -0.0027570 -0.0007173
1985.0000000 -0.0114800 -0.0030120
649.1000000 -0.0398100 -0.0106000
235.0000000 -0.1150000 -0.0321300
91.6200000 -0.2609000 -0.0803000
37.6700000 -0.3964000 -0.1568000
15.9100000 -0.2846000 -0.1683000
5.8500000 -0.0445200 0.1267000
2.5420000 0.0049890 0.5614000
1.0570000 -0.0027290 0.4365000
0.2931000 0.0012970 0.0385900
Al S
15.9100000 1.0000000
Al S
5.8500000 1.0000000
Al S
2.5420000 1.0000000
Al S
1.0570000 1.0000000
Al S
0.2931000 1.0000000
Al S
0.1455000 1.0000000
Al S
0.0565000 1.0000000
Al S
0.0221000 1.0000000
Al P
444.4000000 0.0016260 0.0000630
105.1000000 0.0130500 0.0005600
33.4700000 0.0611600 0.0024020
12.3300000 0.1876000 0.0084530
4.8690000 0.3600000 0.0136500
1.9610000 0.4083000 0.0235600
0.7834000 0.1898000 -0.0053020
Al P
1.9610000 1.0000000
Al P
0.7834000 1.0000000
Al P
0.1888000 1.0000000
Al P
0.0555700 1.0000000
Al P
0.0146000 1.0000000
Al D
9.4950000 1.0000000
Al D
3.1080000 1.0000000
Al D
1.0170000 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
end
basis "Si_aug-cc-pVTZ-J" SPHERICAL
Si S
505883534.0000000 0.4916D-08 -0.1306D-08
75793221.0000000 0.3676D-07 -0.9772D-08
11355602.0000000 0.5106D-06 -0.1357D-06
1701335.0000000 0.4406D-05 -0.1171D-05
254900.0000000 0.00005758 -0.00001531
38190.0000000 0.0004900 -0.0001303
8690.0000000 0.0025400 -0.0006766
2462.0000000 0.0105900 -0.0028390
804.8000000 0.0368700 -0.0100400
291.3000000 0.1075000 -0.0305400
113.6000000 0.2479000 -0.0776000
46.7500000 0.3909000 -0.1540000
19.8200000 0.3020000 -0.1800000
7.7080000 0.0560800 0.0790600
3.3400000 -0.0041840 0.5463000
1.4020000 0.0028110 0.4800000
0.4387000 -0.0014880 0.0524700
Si S
19.8200000 1.0000000
Si S
7.7080000 1.0000000
Si S
3.3400000 1.0000000
Si S
1.4020000 1.0000000
Si S
0.4387000 1.0000000
Si S
0.2070000 1.0000000
Si S
0.0794400 1.0000000
Si S
0.0330000 1.0000000
Si P
481.5000000 0.0019200 -0.0002972
113.9000000 0.0153500 -0.0024930
36.2300000 0.0714100 -0.0111800
13.3400000 0.2129000 -0.0363100
5.2520000 0.3903000 -0.0615400
2.1200000 0.3937000 -0.0855500
0.8561000 0.1329000 0.0491700
Si P
2.1200000 1.0000000
Si P
0.8561000 1.0000000
Si P
0.2528000 1.0000000
Si P
0.0788900 1.0000000
Si P
0.0237000 1.0000000
Si D
13.3164000 1.0000000
Si D
4.4019000 1.0000000
Si D
1.4551000 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
end
basis "P_aug-cc-pVTZ-J" SPHERICAL
P S
620257056.0000000 0.4535D-08 -0.1231D-08
92919431.0000000 0.3392D-07 -0.9196D-08
13920068.0000000 0.4711D-06 -0.1279D-06
2085336.0000000 0.4066D-05 -0.1103D-05
312400.0000000 0.00005315 -0.00001442
46800.0000000 0.0004524 -0.0001227
10650.0000000 0.0023450 -0.0006379
3018.0000000 0.0097880 -0.0026740
986.8000000 0.0341400 -0.0094870
357.4000000 0.1002000 -0.0289200
139.6000000 0.2344000 -0.0744300
57.6300000 0.3824000 -0.1498000
24.6000000 0.3180000 -0.1891000
10.1200000 0.0709100 0.0357400
4.2830000 -0.0019660 0.5286000
1.8050000 0.0023930 0.5179000
0.6158000 -0.0012920 0.0653700
P S
24.6000000 1.0000000
P S
10.1200000 1.0000000
P S
4.2830000 1.0000000
P S
1.8050000 1.0000000
P S
0.6158000 1.0000000
P S
0.2782000 1.0000000
P S
0.1055000 1.0000000
P S
0.0409000 1.0000000
P P
504.9000000 0.0023360 -0.0004061
119.4000000 0.0185200 -0.0032790
37.9600000 0.0849300 -0.0150600
13.9500000 0.2443000 -0.0453600
5.4570000 0.4227000 -0.0787100
2.1770000 0.3679000 -0.0796500
0.8010000 0.0795400 0.1116000
P P
2.1770000 1.0000000
P P
0.8010000 1.0000000
P P
0.2877000 1.0000000
P P
0.0971400 1.0000000
P P
0.0307000 1.0000000
P D
17.9000000 1.0000000
P D
5.9400000 1.0000000
P D
1.9700000 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
end
basis "S_aug-cc-pVTZ-J" SPHERICAL
S S
742396769.0000000 0.4264D-08 -0.1178D-08
111230523.0000000 0.3185D-07 -0.8783D-08
16665252.0000000 0.4429D-06 -0.1224D-06
2496892.0000000 0.3819D-05 -0.1053D-05
374100.0000000 0.00004994 -0.00001380
56050.0000000 0.0004247 -0.0001172
12760.0000000 0.0022030 -0.0006101
3615.0000000 0.0091970 -0.0025540
1183.0000000 0.0321100 -0.0090800
428.8000000 0.0946800 -0.0277000
167.8000000 0.2236000 -0.0719500
69.4700000 0.3744000 -0.1464000
29.8400000 0.3291000 -0.1949000
12.7200000 0.0847700 0.0077880
5.2440000 0.0003640 0.5167000
2.2190000 0.0017730 0.5411000
0.7767000 -0.0008605 0.0718800
S S
29.8400000 1.0000000
S S
12.7200000 1.0000000
S S
5.2440000 1.0000000
S S
2.2190000 1.0000000
S S
0.7767000 1.0000000
S S
0.3490000 1.0000000
S S
0.1322000 1.0000000
S S
0.0497000 1.0000000
S P
574.4000000 0.0024260 -0.0005919
135.8000000 0.0193000 -0.0047070
43.1900000 0.0886900 -0.0222200
15.8700000 0.2550000 -0.0652500
6.2080000 0.4348000 -0.1186000
2.4830000 0.3543000 -0.0913400
0.8688000 0.0613400 0.2150000
S P
2.4830000 1.0000000
S P
0.8688000 1.0000000
S P
0.3229000 1.0000000
S P
0.1098000 1.0000000
S P
0.0351000 1.0000000
S D
23.1142000 1.0000000
S D
7.5918000 1.0000000
S D
2.4935000 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
end
basis "Cl_aug-cc-pVTZ-J" SPHERICAL
Cl S
905429579.3900000 0.3875D-08 0.1087D-08
135645698.6600000 0.2898D-07 0.8107D-08
20321575.5090000 0.4026D-06 0.1130D-06
3044449.1439000 0.3474D-05 0.9724D-06
456100.0000000 0.00004541 0.00001274
68330.00000000 0.0003865 0.0001082
15550.00000000 0.0020050 0.0005639
4405.00000000 0.0083900 0.0023620
1439.00000000 0.0294600 0.0084550
520.40000000 0.0878400 0.0259600
203.10000000 0.2115000 0.0686100
83.96000000 0.3654000 0.1419000
36.20000000 0.3409000 0.1992000
15.83000000 0.1022000 0.0198100
6.33400000 0.0030860 -0.4999000
2.69400000 0.0011100 -0.5629000
0.97680000 -0.0004728 -0.0810100
Cl S
36.20000000 1.0000000
Cl S
15.83000000 1.0000000
Cl S
6.33400000 1.0000000
Cl S
2.69400000 1.0000000
Cl S
0.97680000 1.0000000
Cl S
0.43130000 1.0000000
Cl S
0.16250000 1.0000000
Cl S
0.05910000 1.0000000
Cl P
663.30000000 0.0024070 -0.0006343
156.80000000 0.0192300 -0.0050470
49.98000000 0.0886100 -0.0240300
18.42000000 0.2563000 -0.0707300
7.24000000 0.4375000 -0.1306000
2.92200000 0.3500000 -0.0914900
1.02200000 0.0581300 0.2533000
Cl P
2.92200000 1.0000000
Cl P
1.02200000 1.0000000
Cl P
0.38180000 1.0000000
Cl P
0.13010000 1.0000000
Cl P
0.04190000 1.0000000
Cl D
29.4070466440 1.0000000
Cl D
9.6711510932 1.0000000
Cl D
3.1805697674 1.0000000
Cl D
1.0460000000 1.0000000
Cl D
0.3440000000 1.0000000
Cl D
0.1350000000 1.0000000
Cl F
0.7060000000 1.0000000
end
basis "Sc_aug-cc-pVTZ-J" SPHERICAL
Sc S
5400187546.0000000 0.00000000070900 -0.00000000020591 -0.00000000007359
808649286.0000000 0.00000000529998 -0.00000000155034 -0.00000000055492
121090918.1000000 0.00000007381977 -0.00000002139589 -0.00000000770816
18132719.2100000 0.00000063606602 -0.00000018575493 -0.00000006656606
2715278.0000000 0.00000833468500 -0.00000241754592 -0.00000087053902
406598.4000000 0.00007095245670 -0.00002071794196 -0.00000742569902
92530.0400000 0.00036922113939 -0.00010691234645 -0.00003856133916
26207.9200000 0.00155979188397 -0.00045749963439 -0.00016367985385
8549.4290000 0.00564831025376 -0.00163870379031 -0.00059264348450
3085.9750000 0.01809794584000 -0.00539925531028 -0.00192995323796
1203.1720000 0.05161657082748 -0.01541275697786 -0.00560919085363
Sc S
498.4869000 1.0000000
Sc S
216.7360000 1.0000000
Sc S
97.8747600 1.0000000
Sc S
45.2043300 1.0000000
Sc S
20.2118700 1.0000000
Sc S
9.5747510 1.0000000
Sc S
4.5403460 1.0000000
Sc S
1.9956870 1.0000000
Sc S
0.9422150 1.0000000
Sc S
0.4178450 1.0000000
Sc S
0.0957610 1.0000000
Sc S
0.0513510 1.0000000
Sc S
0.0238780 1.0000000
Sc S
1.110000E-02 1.0000000
Sc P
44742.9760600 -0.00000299236038 0.00000096312900
10592.1900000 -0.00003930428147 0.00001428445600
2507.5330000 -0.00041562122224 0.00014059133400
814.4571000 -0.00216714393728 0.00078221761600
311.5195000 -0.01030820636545 0.00352654822200
131.9617000 -0.03443645148482 0.01258733274800
59.9871800 -0.09670511787959 0.03436618681300
28.6625000 -0.20864444532851 0.08168069948200
14.1085100 -0.32331437626300 0.12296776037400
7.1037060 -0.32315817617108 0.13503413212000
Sc P
3.6092000 1.0000000
Sc P
1.7760700 1.0000000
Sc P
0.8547600 1.0000000
Sc P
0.4022390 1.0000000
Sc P
0.1546650 1.0000000
Sc P
0.0649450 1.0000000
Sc P
0.0263590 1.0000000
Sc P
1.066000E-02 1.0000000
Sc D
173.104303800 0.00013624376199
50.5138000 0.00207238024124
14.7405000 0.01508037162950
5.1950000 0.05103084091121
Sc D
2.0284600 1.0000000
Sc D
0.8040860 1.0000000
Sc D
0.3076890 1.0000000
Sc D
0.1113920 1.0000000
Sc D
0.0373520 1.0000000
Sc D
1.244000E-02 1.0000000
Sc F
0.7267000 1.0000000
Sc F
0.1665000 1.0000000
Sc F
4.063000E-02 1.0000000
Sc G
0.4187000 1.0000000
Sc G
9.473000E-02 1.0000000
end
basis "Ti_aug-cc-pVTZ-J" SPHERICAL
Ti S
5995240645.0000000 0.00000000070001 0.00000000020485 0.00000000007557
897767619.8000000 0.00000000522908 0.00000000154085 0.00000000056830
134437756.0000000 0.00000007282011 0.00000002128704 0.00000000789073
20131612.9500000 0.00000062759955 0.00000018471355 0.00000006816602
3014643.0000000 0.00000822171714 0.00000240509931 0.00000089107247
451432.9000000 0.00006999832242 0.00002059960004 0.00000760315128
102733.8000000 0.00036422736279 0.00010638788437 0.00003946890685
29098.1700000 0.00153881617985 0.00045475795047 0.00016760684325
9492.3300000 0.00557265191762 0.00163132523308 0.00060659749824
3426.3460000 0.01786084627543 0.00536660200989 0.00197707149865
1335.8960000 0.05097660420617 0.01536244762098 0.00574577574817
Ti S
553.5026000 1.0000000
Ti S
240.6925000 1.0000000
Ti S
108.7293000 1.0000000
Ti S
50.2645700 1.0000000
Ti S
22.5800400 1.0000000
Ti S
10.7143200 1.0000000
Ti S
5.0935460 1.0000000
Ti S
2.2441830 1.0000000
Ti S
1.0595700 1.0000000
Ti S
0.4688490 1.0000000
Ti S
0.1061430 1.0000000
Ti S
0.0552620 1.0000000
Ti S
0.0254650 1.0000000
Ti S
0.0117300 1.0000000
Ti P
50318.8388700 0.00000292240112 0.00000097389482
11912.0300000 0.00003884893882 0.00001442526406
2819.9470000 0.00040793328891 0.00014213820381
915.9479000 0.00214353074768 0.00079139402416
350.3842000 0.01014901783959 0.00357628169833
148.4825000 0.03419833682451 0.01279497463196
67.5394400 0.09627197303897 0.03526000378067
32.3033200 0.20941716856342 0.08405452244497
15.9278600 0.32677010609629 0.12838228563560
8.0380350 0.32735987729500 0.14043333712189
Ti P
4.0939160 1.0000000
Ti P
2.0223900 1.0000000
Ti P
0.9761020 1.0000000
Ti P
0.4595950 1.0000000
Ti P
0.1771520 1.0000000
Ti P
0.0735170 1.0000000
Ti P
0.0294010 1.0000000
Ti P
0.0117600 1.0000000
Ti D
217.753530900 0.00025508501510
64.0130000 0.00379768368590
18.8179000 0.02939079979023
6.7287000 0.10134735336131
Ti D
2.6641300 1.0000000
Ti D
1.0786800 1.0000000
Ti D
0.4232090 1.0000000
Ti D
0.1559990 1.0000000
Ti D
0.0518840 1.0000000
Ti D
0.0172600 1.0000000
Ti F
1.2483000 1.0000000
Ti F
0.2836000 1.0000000
Ti F
0.0826600 1.0000000
Ti G
0.7251000 1.0000000
Ti G
0.2114800 1.0000000
end
basis "V_aug-cc-pVTZ-J" SPHERICAL
V S
6606283572.0000000 -0.00000000069300 0.00000000020404 -0.00000000007615
989266134.2000000 -0.00000000517903 0.00000000153930 -0.00000000057009
148138885.3000000 -0.00000007214548 0.00000002128109 -0.00000000791217
22183241.2600000 -0.00000062161017 0.00000018448742 -0.00000006837209
3321857.0000000 -0.00000814556161 0.00000240422153 -0.00000089360034
497435.6000000 -0.00006934184291 0.00002057798230 -0.00000762714382
113202.7000000 -0.00036083576226 0.00010636603478 -0.00003957381343
32063.3300000 -0.00152449982215 0.00045419307714 -0.00016817528812
10459.6200000 -0.00552106690949 0.00163153555418 -0.00060813802704
3775.5060000 -0.01769970960528 0.00535956070543 -0.00198469148632
1472.0400000 -0.05054022482545 0.01538020666197 -0.00576321311997
V S
609.9331000 1.0000000
V S
265.2634000 1.0000000
V S
119.8607000 1.0000000
V S
55.4489100 1.0000000
V S
24.9837200 1.0000000
V S
11.8805600 1.0000000
V S
5.6603110 1.0000000
V S
2.4957030 1.0000000
V S
1.1778660 1.0000000
V S
0.5200440 1.0000000
V S
0.1159650 1.0000000
V S
0.0589380 1.0000000
V S
0.0269460 1.0000000
V S
0.0123200 1.0000000
V P
56069.6287300 -0.00000284985900 -0.00000095072658
13273.2000000 -0.00003828183215 -0.00001413570067
3142.1260000 -0.00039942542205 -0.00013897745889
1020.5880000 -0.00211325575355 -0.00077637203760
390.4407000 -0.00996511082924 -0.00350662207279
165.5043000 -0.03381897476893 -0.01259802735472
75.3200600 -0.09541086605366 -0.03491144816453
36.0550300 -0.20880706536316 -0.08358195962798
17.8043600 -0.32729896053814 -0.12860940069456
9.0029290 -0.32760004844800 -0.14052928441556
V P
4.5945440 1.0000000
V P
2.2767600 1.0000000
V P
1.1011780 1.0000000
V P
0.5186380 1.0000000
V P
0.2005650 1.0000000
V P
0.0812910 1.0000000
V P
0.0317950 1.0000000
V P
0.0124400 1.0000000
V D
262.854390700 0.00021641171081
77.6115000 0.00322889687920
22.9159000 0.02582024185118
8.2795400 0.09113499109552
V D
3.3099300 1.0000000
V D
1.3586300 1.0000000
V D
0.5413500 1.0000000
V D
0.2023560 1.0000000
V D
0.0675680 1.0000000
V D
0.0225600 1.0000000
V F
1.7749000 1.0000000
V F
0.4125000 1.0000000
V F
0.1311200 1.0000000
V G
1.1368000 1.0000000
V G
0.3846500 1.0000000
end
basis "Cr_aug-cc-pVTZ-J" SPHERICAL
Cr S
12289145322.0000000 -3.55986E-10 -1.05484E-10 3.95978E-11
1840090021.0000000 -2.65389E-09 -7.85162E-10 2.92034E-10
275522113.0000000 -3.69395E-08 -1.09684E-08 4.08649E-09
41254739.6500000 -3.18849E-07 -9.43568E-08 3.51104E-08
6177194.0000000 -0.00000417318499 -0.00000123875347 0.00000046146273
924929.5000000 -0.00003555840100 -0.00001052454622 0.00000391632328
210486.5000000 -0.00018507037372 -0.00005500454573 0.00002049857051
59620.0500000 -0.00078254947238 -0.00023156206604 0.00008613656216
19450.7600000 -0.00284541301926 -0.00084927978933 0.00031676264426
7022.0560000 -0.00919901790122 -0.00273924772534 0.00101928737678
2738.7630000 -0.02690690538251 -0.00820711830514 0.00306983960714
Cr S
1135.8140000 1.0000000
Cr S
495.0923000 1.0000000
Cr S
224.7487000 1.0000000
Cr S
105.3836000 1.0000000
Cr S
50.1935900 1.0000000
Cr S
22.2495700 1.0000000
Cr S
10.9826500 1.0000000
Cr S
5.3836650 1.0000000
Cr S
2.3436850 1.0000000
Cr S
1.1052020 1.0000000
Cr S
0.4878480 1.0000000
Cr S
0.0895990 1.0000000
Cr S
0.0334230 1.0000000
Cr S
0.0124700 1.0000000
Cr P
61058.9365100 0.00000287946638 -0.00000096548372
14454.2000000 0.00003891861527 -0.00001432276438
3421.6760000 0.00040388735412 -0.00014076927784
1111.3870000 0.00214786273441 -0.00078711132432
425.1918000 0.01009439442646 -0.00355845463342
180.2623000 0.03433445185706 -0.01277054721323
82.0611700 0.09692227585513 -0.03556379394436
39.2972600 0.21185886804748 -0.08488696483073
19.4195900 0.33067488278000 -0.13034865140270
9.8288990 0.32539778001178 -0.13972637366277
Cr P
5.0168100 1.0000000
Cr P
2.4870910 1.0000000
Cr P
1.1987800 1.0000000
Cr P
0.5586950 1.0000000
Cr P
0.2089240 1.0000000
Cr P
0.0846080 1.0000000
Cr P
0.0332580 1.0000000
Cr P
0.0130700 1.0000000
Cr D
299.408479400 0.00019707100509
88.5768000 0.00296310343310
26.2045000 0.02397573260197
9.5174700 0.08559604057117
Cr D
3.8224800 1.0000000
Cr D
1.5751200 1.0000000
Cr D
0.6289280 1.0000000
Cr D
0.2344240 1.0000000
Cr D
0.0768150 1.0000000
Cr D
0.0251700 1.0000000
Cr F
2.2510000 1.0000000
Cr F
0.5315000 1.0000000
Cr F
0.1763600 1.0000000
Cr G
1.4459000 1.0000000
Cr G
0.5132900 1.0000000
end
basis "Mn_aug-cc-pVTZ-J" SPHERICAL
Mn S
7876988530.0000000 -6.87005E-10 2.05009E-10 7.69399E-11
1179549104.0000000 -5.12804E-09 1.54307E-09 5.79547E-10
176632996.8000000 -7.14126E-08 2.13599E-08 8.04172E-09
26450120.1700000 -6.15433E-07 1.85004E-07 6.95337E-08
3960805.0000000 -0.00000806344271 0.00000241303534 0.00000090829328
593115.5000000 -0.00006865727947 0.00002063748037 0.00000775702687
134976.8000000 -0.00035720196431 0.00010679444979 0.00004022080455
38230.6700000 -0.00150948053065 0.00045531699892 0.00017106701883
12471.5400000 -0.00546601319886 0.00163905482677 0.00061806547926
4501.7430000 -0.01753050429736 0.00537171166094 0.00201987994813
1755.2120000 -0.05007830961386 0.01547411990632 0.00586206852531
Mn S
727.3039000 1.0000000
Mn S
316.3678000 1.0000000
Mn S
143.0098000 1.0000000
Mn S
66.2180500 1.0000000
Mn S
29.9189600 1.0000000
Mn S
14.3031800 1.0000000
Mn S
6.8394510 1.0000000
Mn S
3.0123740 1.0000000
Mn S
1.4188080 1.0000000
Mn S
0.6236240 1.0000000
Mn S
0.1340980 1.0000000
Mn S
0.0655480 1.0000000
Mn S
0.0295840 1.0000000
Mn S
0.0133500 1.0000000
Mn P
68459.6299300 -0.00000272889236 0.00000094464651
16205.8600000 -0.00003745203986 0.00001394743433
3836.2740000 -0.00038554215004 0.00013762889016
1246.0480000 -0.00206850578400 0.00076830061012
476.7535000 -0.00966686168941 0.00348908389921
202.1895000 -0.03326176553114 0.01254404884404
92.0948700 -0.09404819465724 0.03532697141607
44.1472000 -0.20827019956338 0.08462487466012
21.8546800 -0.32850417671497 0.13295399571404
11.0859600 -0.32852322399800 0.14297399892075
Mn P
5.6741080 1.0000000
Mn P
2.8231700 1.0000000
Mn P
1.3686210 1.0000000
Mn P
0.6444310 1.0000000
Mn P
0.2483820 1.0000000
Mn P
0.0972550 1.0000000
Mn P
0.0366330 1.0000000
Mn P
0.0138000 1.0000000
Mn D
339.651921600 0.00017411963350
100.6630000 0.00260915721492
29.8336000 0.02146784822595
10.8894000 0.07716191652952
Mn D
4.3935800 1.0000000
Mn D
1.8178200 1.0000000
Mn D
0.7278270 1.0000000
Mn D
0.2712950 1.0000000
Mn D
0.0883090 1.0000000
Mn D
0.0287500 1.0000000
Mn F
2.7382000 1.0000000
Mn F
0.6543000 1.0000000
Mn F
0.2226000 1.0000000
Mn G
1.7335000 1.0000000
Mn G
0.6321300 1.0000000
end
basis "Fe_aug-cc-pVTZ-J" SPHERICAL
Fe S
8584004113.0000000 6.8102E-10 -2.04678E-10 -7.69002E-11
1285418254.0000000 5.08315E-09 -1.53458E-09 -5.79249E-10
192485938.5000000 7.07811E-08 -2.12605E-08 -8.03058E-09
28823953.9100000 6.10199E-07 -1.84032E-07 -6.95028E-08
4316265.0000000 0.00000799266643 -0.00000240174337 -0.00000090717415
646342.4000000 0.00006806845602 -0.00002052822601 -0.00000775291035
147089.7000000 0.00035409907386 -0.00010633335096 -0.00004016785830
41661.5200000 0.00149646119783 -0.00045272712800 -0.00017100515954
13590.7700000 0.00541930922203 -0.00163279302154 -0.00061718522597
4905.7500000 0.01738254241772 -0.00533976104471 -0.00202000138475
1912.7460000 0.04968412965095 -0.01543182967978 -0.00585565661490
Fe S
792.6043000 1.0000000
Fe S
344.8065000 1.0000000
Fe S
155.8999000 1.0000000
Fe S
72.2309100 1.0000000
Fe S
32.7250600 1.0000000
Fe S
15.6676200 1.0000000
Fe S
7.5034830 1.0000000
Fe S
3.3122230 1.0000000
Fe S
1.5584710 1.0000000
Fe S
0.6839140 1.0000000
Fe S
0.1467570 1.0000000
Fe S
0.0705830 1.0000000
Fe S
0.0314490 1.0000000
Fe S
0.0140100 1.0000000
Fe P
74965.5865200 -0.00000268071172 -0.00000095639094
17745.6900000 -0.00003729003807 -0.00001399536811
4200.7210000 -0.00038074881359 -0.00013881984101
1364.4290000 -0.00205928478058 -0.00077228973171
522.0806000 -0.00956513330927 -0.00352483926062
221.4595000 -0.03316919967753 -0.01264125316066
100.9096000 -0.09367691014921 -0.03592763509606
48.4011500 -0.20865146179138 -0.08580055941657
23.9853600 -0.32929666187900 -0.13602144443230
12.1825000 -0.32824581510331 -0.14517179520740
Fe P
6.2422980 1.0000000
Fe P
3.1109440 1.0000000
Fe P
1.5099580 1.0000000
Fe P
0.7108450 1.0000000
Fe P
0.2731900 1.0000000
Fe P
0.1042330 1.0000000
Fe P
0.0382910 1.0000000
Fe P
0.0140700 1.0000000
Fe D
381.876566800 -0.00019484007619
113.3440000 -0.00299007895753
33.6414000 -0.02461241558920
12.3310000 -0.08991739041103
Fe D
4.9947800 1.0000000
Fe D
2.0728000 1.0000000
Fe D
0.8307530 1.0000000
Fe D
0.3091780 1.0000000
Fe D
0.1001300 1.0000000
Fe D
0.0324300 1.0000000
Fe F
3.2758000 1.0000000
Fe F
0.7920000 1.0000000
Fe F
0.2749000 1.0000000
Fe G
2.0897000 1.0000000
Fe G
0.7871600 1.0000000
end
basis "Co_aug-cc-pVTZ-J" SPHERICAL
Co S
9298837876.0000000 0.00000000067800 0.00000000020495 0.00000000007781
1392459543.0000000 0.00000000505903 0.00000000153760 0.00000000058160
208514612.9000000 0.00000007040742 0.00000002130146 0.00000000805263
31224134.3000000 0.00000060725662 0.00000018446798 0.00000006971327
4675675.0000000 0.00000795115143 0.00000240654058 0.00000090975708
700161.5000000 0.00006773203899 0.00002057450349 0.00000777554568
159337.3000000 0.00035229402730 0.00010655481897 0.00004028817578
45130.4600000 0.00148898956324 0.00045373233826 0.00017148585407
14722.3800000 0.00539223177854 0.00163632599618 0.00061914052314
5314.2220000 0.01729776655836 0.00535231444181 0.00202580146557
2072.0180000 0.04945607578201 0.01547139685818 0.00587752207786
Co S
858.6188000 1.0000000
Co S
373.5497000 1.0000000
Co S
168.9229000 1.0000000
Co S
78.2963900 1.0000000
Co S
35.5212300 1.0000000
Co S
17.0414400 1.0000000
Co S
8.1730000 1.0000000
Co S
3.6103180 1.0000000
Co S
1.6970470 1.0000000
Co S
0.7435320 1.0000000
Co S
0.1583440 1.0000000
Co S
0.0750360 1.0000000
Co S
0.0330910 1.0000000
Co S
0.0145900 1.0000000
Co P
81396.2915300 -0.00000267506273 0.00000095909139
19267.7800000 -0.00003727391697 0.00001409572595
4560.9860000 -0.00038025168131 0.00013948178078
1481.4360000 -0.00205943745877 0.00077810946496
566.8671000 -0.00956643124121 0.00354751142848
240.4910000 -0.03320772658291 0.01275410475581
109.6105000 -0.09406144555513 0.03633358889379
52.5949100 -0.20966609409164 0.08694936042681
26.0836100 -0.33077268956400 0.13800358689462
13.2614300 -0.32804193929627 0.14537667518777
Co P
6.7997780 1.0000000
Co P
3.3934140 1.0000000
Co P
1.6487660 1.0000000
Co P
0.7762820 1.0000000
Co P
0.2980030 1.0000000
Co P
0.1136180 1.0000000
Co P
0.0416240 1.0000000
Co P
0.0152500 1.0000000
Co D
424.879877600 -0.00019885456538
126.2640000 -0.00304228107466
37.5226000 -0.02534283349072
13.8021000 -0.09304950986133
Co D
5.6092700 1.0000000
Co D
2.3336900 1.0000000
Co D
0.9364150 1.0000000
Co D
0.3482370 1.0000000
Co D
0.1123530 1.0000000
Co D
0.0362500 1.0000000
Co F
3.8137000 1.0000000
Co F
0.9309000 1.0000000
Co F
0.3271500 1.0000000
Co G
2.4709000 1.0000000
Co G
0.9581400 1.0000000
end
basis "Ni_aug-cc-pVTZ-J" SPHERICAL
Ni S
10035335917.0000000 6.74992E-10 1.63797E-13 3.40157E-16
1502745907.0000000 5.03894E-09 1.23047E-12 2.55118E-15
225029364.1000000 7.01572E-08 1.70525E-11 3.53501E-14
33697123.7100000 6.04801E-07 1.4756E-10 3.05893E-13
5045991.0000000 0.000007922199691974 0.000000001926325186 0.000000000003993093
755614.2000000 0.000067467375333719 0.000000016460382724 0.000000000034122443
171956.8000000 0.000350972738622351 0.000000085291019924 0.000000000176809360
48704.7900000 0.001483328823812090 0.000000362997003340 0.000000000752653062
15888.4100000 0.005371784447745420 0.000001309915347527 0.000000002717030447
5735.1230000 0.017234772652061900 0.000004282039737104 0.000000008893087054
2236.1370000 0.049282486205033300 0.000012391207588971 0.000000025801338818
Ni S
926.6468000 1.0000000
Ni S
403.1743000 1.0000000
Ni S
182.3476000 1.0000000
Ni S
84.5488500 1.0000000
Ni S
38.3963400 1.0000000
Ni S
18.4585900 1.0000000
Ni S
8.8635480 1.0000000
Ni S
3.9162270 1.0000000
Ni S
1.8388700 1.0000000
Ni S
0.8043620 1.0000000
Ni S
0.1697970 1.0000000
Ni S
0.0793060 1.0000000
Ni S
0.0346770 1.0000000
Ni S
0.0151600 1.0000000
Ni P
88833.3680600 0.00000261871835 0.00000095505139
21027.9200000 0.00003677390163 0.00001407631995
4977.5600000 0.00037351483016 0.00013909973620
1616.7400000 0.00203213788942 0.00077750907420
618.6718000 0.00941570123979 0.00354470382172
262.5183000 0.03283812620750 0.01277603249745
119.6907000 0.09320537164021 0.03655643238639
57.4658500 0.20869194220686 0.08772103717179
28.5282900 0.33051160422500 0.14024446103943
14.5214800 0.32851742747588 0.14736032708389
Ni P
7.4538500 1.0000000
Ni P
3.7235530 1.0000000
Ni P
1.8098130 1.0000000
Ni P
0.8513360 1.0000000
Ni P
0.3248140 1.0000000
Ni P
0.1195220 1.0000000
Ni P
0.0423660 1.0000000
Ni P
0.0150200 1.0000000
Ni D
471.427232800 0.00020533535088
140.2527000 0.00316428269034
41.7261000 0.02653427346640
15.3981000 0.09829475283603
Ni D
6.2771000 1.0000000
Ni D
2.6185000 1.0000000
Ni D
1.0526000 1.0000000
Ni D
0.3916000 1.0000000
Ni D
0.1262000 1.0000000
Ni D
0.0406700 1.0000000
Ni F
4.5046000 1.0000000
Ni F
1.1286000 1.0000000
Ni F
0.4083000 1.0000000
Ni G
2.9771000 1.0000000
Ni G
1.2048500 1.0000000
end
basis "Cu_aug-cc-pVTZ-J" SPHERICAL
Cu S
10799647941.0000000 6.7301E-10 2.06017E-10 7.73455E-11
1617199410.0000000 5.02207E-09 1.54113E-09 5.82075E-10
242168443.5000000 6.99E-08 2.13668E-08 8.06476E-09
36263651.0000000 6.02813E-07 1.84907E-07 6.98212E-08
5430321.0000000 0.00000789371831 0.00000241372384 0.00000091112332
813166.5000000 0.00006723873025 0.00002062454032 0.00000778780969
185054.4000000 0.00034973749710 0.00010688733008 0.00004034559664
52414.6600000 0.00147821591434 0.00045476115166 0.00017177478396
17098.6800000 0.00535328080977 0.00164188106553 0.00062002155293
6171.9940000 0.01717661689359 0.00536435800746 0.00202989516172
2406.4810000 0.04912781970598 0.01553871512229 0.00588983394997
Cu S
997.2584000 1.0000000
Cu S
433.9289000 1.0000000
Cu S
196.2869000 1.0000000
Cu S
91.0428000 1.0000000
Cu S
41.3842500 1.0000000
Cu S
19.9327800 1.0000000
Cu S
9.5818910 1.0000000
Cu S
4.2345160 1.0000000
Cu S
1.9858140 1.0000000
Cu S
0.8670830 1.0000000
Cu S
0.1813390 1.0000000
Cu S
0.0836570 1.0000000
Cu S
0.0362670 1.0000000
Cu S
0.0157200 1.0000000
Cu P
96153.3801000 -0.00000221072935 -0.00000080341953
22760.5700000 -0.00003119316899 -0.00001185004707
5387.6790000 -0.00031595796941 -0.00011706247032
1749.9450000 -0.00172426919529 -0.00065498378829
669.6653000 -0.00797615791182 -0.00298739777098
284.1948000 -0.02790202738465 -0.01078139136105
129.6077000 -0.07931445251475 -0.03096060744914
62.2541500 -0.17804239551131 -0.07437310157938
30.9296400 -0.28226707852100 -0.11937576342546
15.7582700 -0.28007733348098 -0.12460047980384
Cu P
8.0942110 1.0000000
Cu P
4.0469210 1.0000000
Cu P
1.9678690 1.0000000
Cu P
0.9252950 1.0000000
Cu P
0.3529920 1.0000000
Cu P
0.1273070 1.0000000
Cu P
0.0443560 1.0000000
Cu P
0.0154500 1.0000000
Cu D
582.809275700 -0.00010836811730
173.8970000 -0.00163845045129
51.8869000 -0.01441193650600
19.3419000 -0.05557135987049
Cu D
7.9757200 1.0000000
Cu D
3.3982300 1.0000000
Cu D
1.4093200 1.0000000
Cu D
0.5488580 1.0000000
Cu D
0.1901990 1.0000000
Cu D
0.0659100 1.0000000
Cu F
5.0821000 1.0000000
Cu F
1.2797000 1.0000000
Cu F
0.4617200 1.0000000
Cu G
3.4835000 1.0000000
Cu G
1.4597900 1.0000000
end
basis "Zn_aug-cc-pVTZ-J" SPHERICAL
Zn S
11574614877.0000000 0.00000000067200 0.00000000020595 0.00000000007876
1733249366.0000000 0.00000000501497 0.00000000154459 0.00000000058920
259546723.4000000 0.00000006978853 0.00000002141834 0.00000000815503
38866018.3300000 0.00000060208893 0.00000018536804 0.00000007064670
5820021.0000000 0.00000788160375 0.00000241961888 0.00000092141196
871523.4000000 0.00006714949829 0.00002067362721 0.00000787896838
198335.0000000 0.00034922814735 0.00010716549103 0.00004080118216
56176.3100000 0.00147617575885 0.00045577529834 0.00017379505678
18325.8200000 0.00534572508427 0.00164642180291 0.00062699164153
6614.9550000 0.01715352583791 0.00537598382880 0.00205417076394
2579.1990000 0.04906619036399 0.01558767662698 0.00595692572047
Zn S
1068.8490000 1.0000000
Zn S
465.1045000 1.0000000
Zn S
210.4130000 1.0000000
Zn S
97.6162900 1.0000000
Zn S
44.3802000 1.0000000
Zn S
21.4230800 1.0000000
Zn S
10.3089100 1.0000000
Zn S
4.5536450 1.0000000
Zn S
2.1328210 1.0000000
Zn S
0.9296970 1.0000000
Zn S
0.1921470 1.0000000
Zn S
0.0875950 1.0000000
Zn S
0.0377020 1.0000000
Zn S
0.0162300 1.0000000
Zn P
103131.0740000 -0.00000259694362 -0.00000095694776
24411.9800000 -0.00003686144924 -0.00001410082854
5778.5180000 -0.00037212854657 -0.00013940834618
1876.8620000 -0.00203724864530 -0.00077975166089
718.2361000 -0.00940495342158 -0.00356170430766
304.8327000 -0.03296907722518 -0.01284261833688
139.0453000 -0.09375558832344 -0.03702551317496
66.8041700 -0.21054204461428 -0.08874765382251
33.2069900 -0.33301209409800 -0.14263379073192
16.9281600 -0.32788969572644 -0.14677814456884
Zn P
8.6962290 1.0000000
Zn P
4.3505100 1.0000000
Zn P
2.1165230 1.0000000
Zn P
0.9953870 1.0000000
Zn P
0.3781120 1.0000000
Zn P
0.1345790 1.0000000
Zn P
0.0462820 1.0000000
Zn P
0.0159200 1.0000000
Zn D
688.019028100 -0.00014238668156
205.6177000 -0.00214833128175
61.4498100 -0.01938488341524
23.0568900 -0.07712220891192
Zn D
9.5777390 1.0000000
Zn D
4.1337340 1.0000000
Zn D
1.7475180 1.0000000
Zn D
0.6995600 1.0000000
Zn D
0.2516080 1.0000000
Zn D
0.0904900 1.0000000
Zn F
5.7922000 1.0000000
Zn F
1.4851000 1.0000000
Zn F
0.5486100 1.0000000
Zn G
4.1144000 1.0000000
Zn G
1.8293300 1.0000000
end
basis "Se_aug-cc-pVTZ-J" SPHERICAL
Se S
426498512.2000000 0.5545D-07 -0.1736D-07 0.6831D-08
63865962.5400000 0.4397D-06 -0.1375D-06 0.5409D-07
9563600.0000000 0.5798D-05 -0.1815D-05 0.7142D-06
1432100.0000000 0.00004938 -0.00001544 0.6075D-05
325910.0000000 0.0002568 -0.00008046 0.00003166
92312.0000000 0.0010860 -0.0003401 0.0001337
30116.0000000 0.0039390 -0.0012390 0.0004881
10872.0000000 0.0127000 -0.0040170 0.0015810
4240.1000000 0.0367100 -0.0118600 0.0046900
1758.4000000 0.0938600 -0.0315300 0.0125000
766.5900000 0.2017000 -0.0746400 0.0300200
348.4300000 0.3280000 -0.1452000 0.0597200
164.0300000 0.3238000 -0.2038000 0.0884100
79.1420000 0.1352000 -0.0788700 0.0364500
Se S
35.5240000 1.0000000
Se S
17.30500000 1.0000000
Se S
8.3784000 1.0000000
Se S
3.7405000 1.0000000
Se S
1.6890000 1.0000000
Se S
0.5092700 1.0000000
Se S
0.2552000 1.0000000
Se S
0.1065100 1.0000000
Se S
0.0392010 1.0000000
Se P
8004.30000000 0.00045050 -0.00017830 0.00004300
1896.90000000 0.00390490 -0.00155540 0.00037700
614.71000000 0.02109010 -0.00847270 0.00204650
233.50000000 0.08129200 -0.03362450 0.00818990
97.85600000 0.22178410 -0.09582670 0.02333560
43.51400000 0.39072700 -0.18139070 0.04498130
20.06300000 0.35597140 -0.15031520 0.03574750
9.11270000 0.10732720 0.19482630 -0.05868660
4.10630000 0.00369850 0.54155540 -0.17095730
1.79490000 0.00180320 0.38372990 -0.12935830
0.62432000 -0.00045010 0.04442320 0.26470630
0.24615000 0.00022080 -0.00501320 0.57780690
0.08891700 -0.00007220 0.00168790 0.32755080
Se P
9.11270000 1.0000000
Se P
4.10630000 1.0000000
Se P
1.79490000 1.0000000
Se P
0.62432000 1.0000000
Se P
0.08891700 1.0000000
Se P
0.03025100 1.0000000
Se D
361.85000000 0.00156550
108.55000000 0.01332620
41.43300000 0.06015270
17.57900000 0.17402930
7.86270000 0.31956900
3.51800000 0.38120290
1.53480000 0.27460860
0.60813000 0.07825510
Se D
3.51800000 1.0000000
Se D
1.53480000 1.0000000
Se D
0.60813000 1.0000000
Se D
0.22200000 1.0000000
Se D
0.08370000 1.0000000
Se F
0.46200000 1.0000000
Se F
0.18800000 1.0000000
end
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