/usr/share/psi/basis/heavy-aug-cc-pcv5z-dk.gbs is in psi4-data 1:0.3-5.
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!
! cc-pV5Z-DK EMSL Basis Set Exchange Library 5/15/11 5:46 PM
! 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)
!
!
! Core/valence Functions (cc-pCV5Z) EMSL Basis Set Exchange Library 8/19/10 1:49 PM
! Elements References
! -------- ----------
! B - Na: T.H. Dunning, Jr. J. Chem. Phys. 90, 1007 (1989) and D. E. Woon and
! T.H. Dunning, Jr. J. Chem. Phys. 103, 4572 (1995).
! Ca : J. Koput and K.A. Peterson, J. Phys. Chem. A, 106, 9595 (2002).
!
!
!
! H He
! blank entries added
!
!
! merged from corevalence-cc-pcv5z.gbs and basis-blankHHe.gbs at Wed, 04:22 May 18, 2011
!
!
! merged from cc-pv5z-dk.gbs and corevalence-cc-pcv5z_autogen.gbs at Wed, 04:22 May 18, 2011
!
!
! aug-cc-pV5Z-DK Diffuse EMSL Basis Set Exchange Library 5/15/11 4:36 PM
! Elements References
! -------- ----------
! H : T.H. Dunning, Jr. J. Chem. Phys. 90, 1007 (1989).
! Diffuse s exponent - S. Mielke
! 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)
!
!
! merged from cc-pcv5z-dk.gbs and diffuse-aug-cc-pv5z-dk.gbs at Wed, 04:22 May 18, 2011
!
!
! cc-pV5Z-DK EMSL Basis Set Exchange Library 5/15/11 5:46 PM
! 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)
!
!
! merged from aug-cc-pcv5z-dk.gbs and cc-pv5z-dk.gbs at Wed, 04:22 May 18, 2011
!
****
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****
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171.7000000 0.0027855
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11.0400000 0.0555936
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****
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****
C 0
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14500.0000000 0.0002632
3300.0000000 0.0011075
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111.3000000 0.0455571
43.9000000 0.1167649
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8.0540000 0.3586480
3.6370000 0.2936178
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****
N 0
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408.0000000 0.0156583
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408.0000000 -0.0034840
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****
O 0
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73.9300000 0.1253375
31.2200000 0.2519061
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F 1 1.00
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G 1 1.00
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S 1 1.00
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P 1 1.00
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D 1 1.00
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F 1 1.00
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G 1 1.00
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H 1 1.00
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****
F 0
S 10 1.00
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G 1 1.00
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G 1 1.00
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****
Ar 0
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1108000.0000000 0.0001046
252100.0000000 0.0002853
71380.0000000 0.0007256
23260.0000000 0.0018396
8390.0000000 0.0047194
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61.0300000 0.3325872
29.8600000 0.2214785
14.1700000 0.0491493
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1108000.0000000 -0.0000299
252100.0000000 -0.0000817
71380.0000000 -0.0002079
23260.0000000 -0.0005280
8390.0000000 -0.0013600
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269.1000000 -0.0506666
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61.0300000 -0.1582705
29.8600000 -0.1483667
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7401000.0000000 0.0000032
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252100.0000000 0.0000255
71380.0000000 0.0000650
23260.0000000 0.0001652
8390.0000000 0.0004252
3271.0000000 0.0011131
1357.0000000 0.0028708
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61.0300000 0.0520162
29.8600000 0.0514072
14.1700000 -0.0249043
7.0220000 -0.1882269
3.5110000 -0.3495120
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1.7580000 1.0000000
S 1 1.00
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S 1 1.00
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S 1 1.00
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P 8 1.00
2927.0000000 0.0003263
693.5000000 0.0022342
224.7000000 0.0115079
85.1700000 0.0446341
35.5300000 0.1313537
15.7300000 0.2762330
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693.5000000 -0.0006247
224.7000000 -0.0032451
85.1700000 -0.0127016
35.5300000 -0.0385234
15.7300000 -0.0831900
7.1650000 -0.1243699
3.3220000 -0.0824996
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P 1 1.00
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P 1 1.00
0.2751000 1.0000000
P 1 1.00
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D 1 1.00
0.3090000 1.0000000
D 1 1.00
0.7700000 1.0000000
D 1 1.00
1.9170000 1.0000000
D 1 1.00
4.7760000 1.0000000
F 1 1.00
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F 1 1.00
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F 1 1.00
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G 1 1.00
0.6650000 1.0000000
G 1 1.00
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H 1 1.00
1.2640000 1.0000000
D 1 1.00
76.8080000 1.0000000
D 1 1.00
38.7370000 1.0000000
D 1 1.00
19.5370000 1.0000000
D 1 1.00
9.8530000 1.0000000
F 1 1.00
35.8730000 1.0000000
F 1 1.00
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F 1 1.00
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G 1 1.00
26.5600000 1.0000000
G 1 1.00
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H 1 1.00
21.1040000 1.0000000
S 1 1.00
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P 1 1.00
0.0402000 1.0000000
D 1 1.00
0.1210000 1.0000000
F 1 1.00
0.2090000 1.0000000
G 1 1.00
0.3340000 1.0000000
H 1 1.00
0.7420000 1.0000000
****
|