/usr/share/psi/basis/jun-cc-pcvdz.gbs is in psi4-data 1:0.3-5.
This file is owned by root:root, with mode 0o644.
The actual contents of the file can be viewed below.
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!
! cc-pVDZ EMSL Basis Set Exchange Library 5/17/11 11:50 AM
! 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).
! Li - Ne: T.H. Dunning, Jr. J. Chem. Phys. 90, 1007 (1989).
! Na - Mg: D.E. Woon and T.H. Dunning, Jr. (to be published)
! Al - Ar: D.E. Woon and T.H. Dunning, Jr. J. Chem. Phys. 98, 1358 (1993).
! Sc - Zn: N.B. Balabanov and K.A. Peterson, J. Chem. Phys. 123, 064107 (2005),
! N.B. Balabanov and K.A. Peterson, J. Chem. Phys. 125, 074110 (2006)
! Ca : J. Koput and K.A. Peterson, J. Phys. Chem. A, 106, 9595 (2002).
!
!
! Core/valence Functions (cc-pCVDZ) EMSL Basis Set Exchange Library 8/19/10 1:47 PM
! Elements References
! -------- ----------
! H : T.H. Dunning, Jr. J. Chem. Phys. 90, 1007 (1989).
! Li - Ne: 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).
! Al - Ar: K.A. Peterson and T.H. Dunning, Jr. J. Chem. Phys. 117, 10548 (2002)
! Ca : K.A. Peterson (to be published)
!
!
!
! H He
! blank entries added
!
!
! merged from corevalence-cc-pcvdz.gbs and basis-blankHHe.gbs at Sun, 02:39 Aug 14, 2011
!
!
! merged from cc-pvdz.gbs and corevalence-cc-pcvdz_autogen.gbs at Sun, 02:39 Aug 14, 2011
!
!
! aug-cc-pVDZ Diffuse EMSL Basis Set Exchange Library 5/17/11 12:08 PM
! Elements References
! -------- ---------
! H : T.H. Dunning, Jr. J. Chem. Phys. 90, 1007 (1989).
! He : D.E. Woon and T.H. Dunning, Jr., J. Chem. Phys. 100, 2975 (1994).
! B - F: R.A. Kendall, T.H. Dunning, Jr. and R.J. Harrison, J. Chem. Phys. 96,
! 6796 (1992).
! Al - Cl: D.E. Woon and T.H. Dunning, Jr. J. Chem. Phys. 98, 1358 (1993).
! Sc - Zn: N.B. Balabanov and K.A. Peterson, J. Chem. Phys. 123, 064107 (2005),
! N.B. Balabanov and K.A. Peterson, J. Chem. Phys. 125, 074110 (2006).
!
!
! merged from cc-pcvdz.gbs and hold-diffuse-jun-cc-pvdz.gbs at Sun, 02:39 Aug 14, 2011
!
****
H 0
S 3 1.00
13.0100000 0.0196850
1.9620000 0.1379770
0.4446000 0.4781480
S 1 1.00
0.1220000 1.0000000
P 1 1.00
0.7270000 1.0000000
****
He 0
S 3 1.00
38.3600000 0.0238090
5.7700000 0.1548910
1.2400000 0.4699870
S 1 1.00
0.2976000 1.0000000
P 1 1.00
1.2750000 1.0000000
****
Li 0
S 8 1.00
1469.0000000 0.0007660
220.5000000 0.0058920
50.2600000 0.0296710
14.2400000 0.1091800
4.5810000 0.2827890
1.5800000 0.4531230
0.5640000 0.2747740
0.0734500 0.0097510
S 8 1.00
1469.0000000 -0.0001200
220.5000000 -0.0009230
50.2600000 -0.0046890
14.2400000 -0.0176820
4.5810000 -0.0489020
1.5800000 -0.0960090
0.5640000 -0.1363800
0.0734500 0.5751020
S 1 1.00
0.0280500 1.0000000
P 3 1.00
1.5340000 0.0227840
0.2749000 0.1391070
0.0736200 0.5003750
P 1 1.00
0.0240300 1.0000000
D 1 1.00
0.1239000 1.0000000
S 1 1.00
0.9060000 1.0000000
P 1 1.00
3.2420000 1.0000000
S 1 1.00
0.0086400 1.0000000
P 1 1.00
0.0057900 1.0000000
****
Be 0
S 8 1.00
2940.0000000 0.0006800
441.2000000 0.0052360
100.5000000 0.0266060
28.4300000 0.0999930
9.1690000 0.2697020
3.1960000 0.4514690
1.1590000 0.2950740
0.1811000 0.0125870
S 8 1.00
2940.0000000 -0.0001230
441.2000000 -0.0009660
100.5000000 -0.0048310
28.4300000 -0.0193140
9.1690000 -0.0532800
3.1960000 -0.1207230
1.1590000 -0.1334350
0.1811000 0.5307670
S 1 1.00
0.0589000 1.0000000
P 3 1.00
3.6190000 0.0291110
0.7110000 0.1693650
0.1951000 0.5134580
P 1 1.00
0.0601800 1.0000000
D 1 1.00
0.2380000 1.0000000
S 1 1.00
1.8600000 1.0000000
P 1 1.00
6.1630000 1.0000000
S 1 1.00
0.0187700 1.0000000
P 1 1.00
0.0085000 1.0000000
****
B 0
S 8 1.00
4570.0000000 0.0006960
685.9000000 0.0053530
156.5000000 0.0271340
44.4700000 0.1013800
14.4800000 0.2720550
5.1310000 0.4484030
1.8980000 0.2901230
0.3329000 0.0143220
S 8 1.00
4570.0000000 -0.0001390
685.9000000 -0.0010970
156.5000000 -0.0054440
44.4700000 -0.0219160
14.4800000 -0.0597510
5.1310000 -0.1387320
1.8980000 -0.1314820
0.3329000 0.5395260
S 1 1.00
0.1043000 1.0000000
P 3 1.00
6.0010000 0.0354810
1.2410000 0.1980720
0.3364000 0.5052300
P 1 1.00
0.0953800 1.0000000
D 1 1.00
0.3430000 1.0000000
S 1 1.00
3.0660000 1.0000000
P 1 1.00
9.9400000 1.0000000
S 1 1.00
0.0310500 1.0000000
P 1 1.00
0.0237800 1.0000000
****
C 0
S 8 1.00
6665.0000000 0.0006920
1000.0000000 0.0053290
228.0000000 0.0270770
64.7100000 0.1017180
21.0600000 0.2747400
7.4950000 0.4485640
2.7970000 0.2850740
0.5215000 0.0152040
S 8 1.00
6665.0000000 -0.0001460
1000.0000000 -0.0011540
228.0000000 -0.0057250
64.7100000 -0.0233120
21.0600000 -0.0639550
7.4950000 -0.1499810
2.7970000 -0.1272620
0.5215000 0.5445290
S 1 1.00
0.1596000 1.0000000
P 3 1.00
9.4390000 0.0381090
2.0020000 0.2094800
0.5456000 0.5085570
P 1 1.00
0.1517000 1.0000000
D 1 1.00
0.5500000 1.0000000
S 1 1.00
4.5300000 1.0000000
P 1 1.00
14.5570000 1.0000000
S 1 1.00
0.0469000 1.0000000
P 1 1.00
0.0404100 1.0000000
****
N 0
S 8 1.00
9046.0000000 0.0007000
1357.0000000 0.0053890
309.3000000 0.0274060
87.7300000 0.1032070
28.5600000 0.2787230
10.2100000 0.4485400
3.8380000 0.2782380
0.7466000 0.0154400
S 8 1.00
9046.0000000 -0.0001530
1357.0000000 -0.0012080
309.3000000 -0.0059920
87.7300000 -0.0245440
28.5600000 -0.0674590
10.2100000 -0.1580780
3.8380000 -0.1218310
0.7466000 0.5490030
S 1 1.00
0.2248000 1.0000000
P 3 1.00
13.5500000 0.0399190
2.9170000 0.2171690
0.7973000 0.5103190
P 1 1.00
0.2185000 1.0000000
D 1 1.00
0.8170000 1.0000000
S 1 1.00
6.2330000 1.0000000
P 1 1.00
19.9770000 1.0000000
S 1 1.00
0.0612400 1.0000000
P 1 1.00
0.0561100 1.0000000
****
O 0
S 8 1.00
11720.0000000 0.0007100
1759.0000000 0.0054700
400.8000000 0.0278370
113.7000000 0.1048000
37.0300000 0.2830620
13.2700000 0.4487190
5.0250000 0.2709520
1.0130000 0.0154580
S 8 1.00
11720.0000000 -0.0001600
1759.0000000 -0.0012630
400.8000000 -0.0062670
113.7000000 -0.0257160
37.0300000 -0.0709240
13.2700000 -0.1654110
5.0250000 -0.1169550
1.0130000 0.5573680
S 1 1.00
0.3023000 1.0000000
P 3 1.00
17.7000000 0.0430180
3.8540000 0.2289130
1.0460000 0.5087280
P 1 1.00
0.2753000 1.0000000
D 1 1.00
1.1850000 1.0000000
S 1 1.00
8.2150000 1.0000000
P 1 1.00
26.0560000 1.0000000
S 1 1.00
0.0789600 1.0000000
P 1 1.00
0.0685600 1.0000000
****
F 0
S 8 1.00
14710.0000000 0.0007210
2207.0000000 0.0055530
502.8000000 0.0282670
142.6000000 0.1064440
46.4700000 0.2868140
16.7000000 0.4486410
6.3560000 0.2647610
1.3160000 0.0153330
S 8 1.00
14710.0000000 -0.0001650
2207.0000000 -0.0013080
502.8000000 -0.0064950
142.6000000 -0.0266910
46.4700000 -0.0736900
16.7000000 -0.1707760
6.3560000 -0.1123270
1.3160000 0.5628140
S 1 1.00
0.3897000 1.0000000
P 3 1.00
22.6700000 0.0448780
4.9770000 0.2357180
1.3470000 0.5085210
P 1 1.00
0.3471000 1.0000000
D 1 1.00
1.6400000 1.0000000
S 1 1.00
10.4260000 1.0000000
P 1 1.00
32.8300000 1.0000000
S 1 1.00
0.0986300 1.0000000
P 1 1.00
0.0850200 1.0000000
****
Ne 0
S 8 1.00
17880.0000000 0.0007380
2683.0000000 0.0056770
611.5000000 0.0288830
173.5000000 0.1085400
56.6400000 0.2909070
20.4200000 0.4483240
7.8100000 0.2580260
1.6530000 0.0150630
S 8 1.00
17880.0000000 -0.0001720
2683.0000000 -0.0013570
611.5000000 -0.0067370
173.5000000 -0.0276630
56.6400000 -0.0762080
20.4200000 -0.1752270
7.8100000 -0.1070380
1.6530000 0.5670500
S 1 1.00
0.4869000 1.0000000
P 3 1.00
28.3900000 0.0460870
6.2700000 0.2401810
1.6950000 0.5087440
P 1 1.00
0.4317000 1.0000000
D 1 1.00
2.2020000 1.0000000
S 1 1.00
12.8540000 1.0000000
P 1 1.00
40.1840000 1.0000000
S 1 1.00
0.1230000 1.0000000
P 1 1.00
0.1064000 1.0000000
****
Na 0
S 11 1.00
31700.0000000 0.458878D-03
4755.0000000 0.355070D-02
1082.0000000 0.182618D-01
306.4000000 0.716650D-01
99.5300000 0.212346D+00
35.4200000 0.416203D+00
13.3000000 0.373020D+00
4.3920000 0.625054D-01
1.6760000 -0.624532D-02
0.5889000 0.243374D-02
0.0564000 -0.442381D-03
S 11 1.00
31700.0000000 -0.112162D-03
4755.0000000 -0.868512D-03
1082.0000000 -0.451330D-02
306.4000000 -0.181436D-01
99.5300000 -0.580799D-01
35.4200000 -0.137653D+00
13.3000000 -0.193908D+00
4.3920000 0.858009D-01
1.6760000 0.604419D+00
0.5889000 0.441719D+00
0.0564000 0.130547D-01
S 11 1.00
31700.0000000 0.170160D-04
4755.0000000 0.130693D-03
1082.0000000 0.687784D-03
306.4000000 0.272359D-02
99.5300000 0.895529D-02
35.4200000 0.207832D-01
13.3000000 0.319380D-01
4.3920000 -0.191368D-01
1.6760000 -0.102595D+00
0.5889000 -0.198945D+00
0.0564000 0.655952D+00
S 1 1.00
0.0230700 1.0000000
P 7 1.00
138.1000000 0.579641D-02
32.2400000 0.415756D-01
9.9850000 0.162873D+00
3.4840000 0.359401D+00
1.2310000 0.449988D+00
0.4177000 0.227507D+00
0.0651300 0.808247D-02
P 7 1.00
138.1000000 -0.581531D-03
32.2400000 -0.407306D-02
9.9850000 -0.167937D-01
3.4840000 -0.353268D-01
1.2310000 -0.521971D-01
0.4177000 -0.168359D-01
0.0651300 0.434613D+00
P 1 1.00
0.0205300 1.0000000
D 1 1.00
0.0973000 1.0000000
S 1 1.00
0.7040000 1.0000000
P 1 1.00
0.7610000 1.0000000
D 1 1.00
2.9490000 1.0000000
S 1 1.00
0.0072500 1.0000000
P 1 1.00
0.0063300 1.0000000
****
Mg 0
S 11 1.00
47390.0000000 0.346023D-03
7108.0000000 0.268077D-02
1618.0000000 0.138367D-01
458.4000000 0.551767D-01
149.3000000 0.169660D+00
53.5900000 0.364703D+00
20.7000000 0.406856D+00
8.3840000 0.135089D+00
2.5420000 0.490884D-02
0.8787000 0.286460D-03
0.1077000 0.264590D-04
S 11 1.00
47390.0000000 -0.877839D-04
7108.0000000 -0.674725D-03
1618.0000000 -0.355603D-02
458.4000000 -0.142154D-01
149.3000000 -0.476748D-01
53.5900000 -0.114892D+00
20.7000000 -0.200676D+00
8.3840000 -0.341224D-01
2.5420000 0.570454D+00
0.8787000 0.542309D+00
0.1077000 0.218128D-01
S 11 1.00
47390.0000000 0.169628D-04
7108.0000000 0.129865D-03
1618.0000000 0.688831D-03
458.4000000 0.273533D-02
149.3000000 0.931224D-02
53.5900000 0.223265D-01
20.7000000 0.411195D-01
8.3840000 0.545642D-02
2.5420000 -0.134012D+00
0.8787000 -0.256176D+00
0.1077000 0.605856D+00
S 1 1.00
0.0399900 1.0000000
P 7 1.00
179.9000000 0.538161D-02
42.1400000 0.392418D-01
13.1300000 0.157445D+00
4.6280000 0.358535D+00
1.6700000 0.457226D+00
0.5857000 0.215918D+00
0.1311000 0.664948D-02
P 7 1.00
179.9000000 -0.865948D-03
42.1400000 -0.615978D-02
13.1300000 -0.261519D-01
4.6280000 -0.570647D-01
1.6700000 -0.873906D-01
0.5857000 -0.122990D-01
0.1311000 0.502085D+00
P 1 1.00
0.0411200 1.0000000
D 1 1.00
0.1870000 1.0000000
S 1 1.00
3.4220000 1.0000000
P 1 1.00
8.2790000 1.0000000
D 1 1.00
3.7040000 1.0000000
S 1 1.00
0.0148800 1.0000000
P 1 1.00
0.0093500 1.0000000
****
Al 0
S 11 1.00
64150.0000000 0.290250D-03
9617.0000000 0.225064D-02
2189.0000000 0.116459D-01
620.5000000 0.467377D-01
202.7000000 0.146299D+00
73.1500000 0.330283D+00
28.5500000 0.415861D+00
11.7700000 0.189253D+00
3.3000000 0.115889D-01
1.1730000 -0.128385D-02
0.1752000 0.425883D-03
S 11 1.00
64150.0000000 -0.758048D-04
9617.0000000 -0.581791D-03
2189.0000000 -0.308113D-02
620.5000000 -0.123112D-01
202.7000000 -0.419781D-01
73.1500000 -0.103371D+00
28.5500000 -0.196308D+00
11.7700000 -0.830002D-01
3.3000000 0.541040D+00
1.1730000 0.578796D+00
0.1752000 0.288147D-01
S 11 1.00
64150.0000000 0.175078D-04
9617.0000000 0.134208D-03
2189.0000000 0.712442D-03
620.5000000 0.284330D-02
202.7000000 0.976842D-02
73.1500000 0.241850D-01
28.5500000 0.474993D-01
11.7700000 0.203621D-01
3.3000000 -0.158788D+00
1.1730000 -0.311694D+00
0.1752000 0.620147D+00
S 1 1.00
0.0647300 1.0000000
P 7 1.00
258.8000000 0.406847D-02
60.8900000 0.306815D-01
19.1400000 0.129149D+00
6.8810000 0.320831D+00
2.5740000 0.453815D+00
0.9572000 0.275066D+00
0.2099000 0.190807D-01
P 7 1.00
258.8000000 -0.748053D-03
60.8900000 -0.545796D-02
19.1400000 -0.245371D-01
6.8810000 -0.582138D-01
2.5740000 -0.983756D-01
0.9572000 -0.260064D-01
0.2099000 0.464020D+00
P 1 1.00
0.0598600 1.0000000
D 1 1.00
0.1890000 1.0000000
S 1 1.00
4.0300000 1.0000000
P 1 1.00
1.5290000 1.0000000
D 1 1.00
4.7250000 1.0000000
S 1 1.00
0.0231000 1.0000000
P 1 1.00
0.0153000 1.0000000
****
Si 0
S 11 1.00
78860.0000000 0.270443D-03
11820.0000000 0.209717D-02
2692.0000000 0.108506D-01
763.4000000 0.436754D-01
249.6000000 0.137653D+00
90.2800000 0.316644D+00
35.2900000 0.418581D+00
14.5100000 0.210212D+00
4.0530000 0.144952D-01
1.4820000 -0.203590D-02
0.2517000 0.624186D-03
S 11 1.00
78860.0000000 -0.723177D-04
11820.0000000 -0.555116D-03
2692.0000000 -0.293805D-02
763.4000000 -0.117687D-01
249.6000000 -0.402907D-01
90.2800000 -0.100609D+00
35.2900000 -0.196528D+00
14.5100000 -0.102382D+00
4.0530000 0.527190D+00
1.4820000 0.593251D+00
0.2517000 0.332652D-01
S 11 1.00
78860.0000000 0.185113D-04
11820.0000000 0.142236D-03
2692.0000000 0.752185D-03
763.4000000 0.302279D-02
249.6000000 0.103677D-01
90.2800000 0.262563D-01
35.2900000 0.523989D-01
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|