/usr/share/psi/basis/heavy-aug-cc-pvtz.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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4422 4423 4424 4425 4426 4427 4428 4429 4430 4431 4432 4433 4434 4435 4436 4437 4438 4439 4440 4441 4442 4443 4444 4445 4446 4447 4448 4449 4450 4451 4452 4453 4454 4455 4456 4457 4458 4459 4460 4461 | spherical
!
! cc-pVTZ EMSL Basis Set Exchange Library 5/17/11 11:44 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).
! Ca : J. Koput and K.A. Peterson, J. Phys. Chem. A, 106, 9595 (2002).
! Sc - Zn: N.B. Balabanov and K.A. Peterson, J. Chem. Phys, 123, 064107 (2005)
! Ga - Kr: A.K. Wilson, D.E. Woon, K.A. Peterson, T.H. Dunning, Jr., J. Chem. Phys., 110, 7667 (1999)
!
!
! aug-cc-pVTZ Diffuse EMSL Basis Set Exchange Library 8/19/10 11:59 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).
! 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-pvtz.gbs and diffuse-aug-cc-pvtz.gbs at Tue, 16:44 May 17, 2011
!
!
! cc-pVTZ EMSL Basis Set Exchange Library 5/17/11 11:44 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).
! Ca : J. Koput and K.A. Peterson, J. Phys. Chem. A, 106, 9595 (2002).
! Sc - Zn: N.B. Balabanov and K.A. Peterson, J. Chem. Phys, 123, 064107 (2005)
! Ga - Kr: A.K. Wilson, D.E. Woon, K.A. Peterson, T.H. Dunning, Jr., J. Chem. Phys., 110, 7667 (1999)
!
!
! merged from aug-cc-pvtz.gbs and cc-pvtz.gbs at Tue, 16:44 May 17, 2011
!
****
H 0
S 3 1.00
33.8700000 0.0060680
5.0950000 0.0453080
1.1590000 0.2028220
S 1 1.00
0.3258000 1.0000000
S 1 1.00
0.1027000 1.0000000
P 1 1.00
1.4070000 1.0000000
P 1 1.00
0.3880000 1.0000000
D 1 1.00
1.0570000 1.0000000
****
He 0
S 4 1.00
234.0000000 0.0025870
35.1600000 0.0195330
7.9890000 0.0909980
2.2120000 0.2720500
S 1 1.00
0.6669000 1.0000000
S 1 1.00
0.2089000 1.0000000
P 1 1.00
3.0440000 1.0000000
P 1 1.00
0.7580000 1.0000000
D 1 1.00
1.9650000 1.0000000
****
Li 0
S 9 1.00
5988.0000000 0.0001330
898.9000000 0.0010250
205.9000000 0.0052720
59.2400000 0.0209290
19.8700000 0.0663400
7.4060000 0.1657750
2.9300000 0.3150380
1.1890000 0.3935230
0.4798000 0.1908700
S 9 1.00
5988.0000000 -0.0000210
898.9000000 -0.0001610
205.9000000 -0.0008200
59.2400000 -0.0033260
19.8700000 -0.0105190
7.4060000 -0.0280970
2.9300000 -0.0559360
1.1890000 -0.0992370
0.4798000 -0.1121890
S 1 1.00
0.0750900 1.0000000
S 1 1.00
0.0283200 1.0000000
P 3 1.00
3.2660000 0.0086300
0.6511000 0.0475380
0.1696000 0.2097720
P 1 1.00
0.0557800 1.0000000
P 1 1.00
0.0205000 1.0000000
D 1 1.00
0.1874000 1.0000000
D 1 1.00
0.0801000 1.0000000
F 1 1.00
0.1829000 1.0000000
S 1 1.00
0.0076000 1.0000000
P 1 1.00
0.0091000 1.0000000
D 1 1.00
0.0371000 1.0000000
F 1 1.00
0.0816000 1.0000000
****
Be 0
S 9 1.00
6863.0000000 0.0002360
1030.0000000 0.0018260
234.7000000 0.0094520
66.5600000 0.0379570
21.6900000 0.1199650
7.7340000 0.2821620
2.9160000 0.4274040
1.1300000 0.2662780
0.1101000 -0.0072750
S 9 1.00
6863.0000000 -0.0000430
1030.0000000 -0.0003330
234.7000000 -0.0017360
66.5600000 -0.0070120
21.6900000 -0.0231260
7.7340000 -0.0581380
2.9160000 -0.1145560
1.1300000 -0.1359080
0.1101000 0.5774410
S 1 1.00
0.2577000 1.0000000
S 1 1.00
0.0440900 1.0000000
P 3 1.00
7.4360000 0.0107360
1.5770000 0.0628540
0.4352000 0.2481800
P 1 1.00
0.1438000 1.0000000
P 1 1.00
0.0499400 1.0000000
D 1 1.00
0.3480000 1.0000000
D 1 1.00
0.1803000 1.0000000
F 1 1.00
0.3250000 1.0000000
S 1 1.00
0.0150300 1.0000000
P 1 1.00
0.0070600 1.0000000
D 1 1.00
0.0654000 1.0000000
F 1 1.00
0.1533000 1.0000000
****
B 0
S 8 1.00
5473.0000000 0.0005550
820.9000000 0.0042910
186.8000000 0.0219490
52.8300000 0.0844410
17.0800000 0.2385570
5.9990000 0.4350720
2.2080000 0.3419550
0.2415000 -0.0095450
S 8 1.00
5473.0000000 -0.0001120
820.9000000 -0.0008680
186.8000000 -0.0044840
52.8300000 -0.0176830
17.0800000 -0.0536390
5.9990000 -0.1190050
2.2080000 -0.1658240
0.2415000 0.5959810
S 1 1.00
0.5879000 1.0000000
S 1 1.00
0.0861000 1.0000000
P 3 1.00
12.0500000 0.0131180
2.6130000 0.0798960
0.7475000 0.2772750
P 1 1.00
0.2385000 1.0000000
P 1 1.00
0.0769800 1.0000000
D 1 1.00
0.6610000 1.0000000
D 1 1.00
0.1990000 1.0000000
F 1 1.00
0.4900000 1.0000000
S 1 1.00
0.0291400 1.0000000
P 1 1.00
0.0209600 1.0000000
D 1 1.00
0.0604000 1.0000000
F 1 1.00
0.1630000 1.0000000
****
C 0
S 8 1.00
8236.0000000 0.0005310
1235.0000000 0.0041080
280.8000000 0.0210870
79.2700000 0.0818530
25.5900000 0.2348170
8.9970000 0.4344010
3.3190000 0.3461290
0.3643000 -0.0089830
S 8 1.00
8236.0000000 -0.0001130
1235.0000000 -0.0008780
280.8000000 -0.0045400
79.2700000 -0.0181330
25.5900000 -0.0557600
8.9970000 -0.1268950
3.3190000 -0.1703520
0.3643000 0.5986840
S 1 1.00
0.9059000 1.0000000
S 1 1.00
0.1285000 1.0000000
P 3 1.00
18.7100000 0.0140310
4.1330000 0.0868660
1.2000000 0.2902160
P 1 1.00
0.3827000 1.0000000
P 1 1.00
0.1209000 1.0000000
D 1 1.00
1.0970000 1.0000000
D 1 1.00
0.3180000 1.0000000
F 1 1.00
0.7610000 1.0000000
S 1 1.00
0.0440200 1.0000000
P 1 1.00
0.0356900 1.0000000
D 1 1.00
0.1000000 1.0000000
F 1 1.00
0.2680000 1.0000000
****
N 0
S 8 1.00
11420.0000000 0.0005230
1712.0000000 0.0040450
389.3000000 0.0207750
110.0000000 0.0807270
35.5700000 0.2330740
12.5400000 0.4335010
4.6440000 0.3474720
0.5118000 -0.0085080
S 8 1.00
11420.0000000 -0.0001150
1712.0000000 -0.0008950
389.3000000 -0.0046240
110.0000000 -0.0185280
35.5700000 -0.0573390
12.5400000 -0.1320760
4.6440000 -0.1725100
0.5118000 0.5999440
S 1 1.00
1.2930000 1.0000000
S 1 1.00
0.1787000 1.0000000
P 3 1.00
26.6300000 0.0146700
5.9480000 0.0917640
1.7420000 0.2986830
P 1 1.00
0.5550000 1.0000000
P 1 1.00
0.1725000 1.0000000
D 1 1.00
1.6540000 1.0000000
D 1 1.00
0.4690000 1.0000000
F 1 1.00
1.0930000 1.0000000
S 1 1.00
0.0576000 1.0000000
P 1 1.00
0.0491000 1.0000000
D 1 1.00
0.1510000 1.0000000
F 1 1.00
0.3640000 1.0000000
****
O 0
S 8 1.00
15330.0000000 0.0005080
2299.0000000 0.0039290
522.4000000 0.0202430
147.3000000 0.0791810
47.5500000 0.2306870
16.7600000 0.4331180
6.2070000 0.3502600
0.6882000 -0.0081540
S 8 1.00
15330.0000000 -0.0001150
2299.0000000 -0.0008950
522.4000000 -0.0046360
147.3000000 -0.0187240
47.5500000 -0.0584630
16.7600000 -0.1364630
6.2070000 -0.1757400
0.6882000 0.6034180
S 1 1.00
1.7520000 1.0000000
S 1 1.00
0.2384000 1.0000000
P 3 1.00
34.4600000 0.0159280
7.7490000 0.0997400
2.2800000 0.3104920
P 1 1.00
0.7156000 1.0000000
P 1 1.00
0.2140000 1.0000000
D 1 1.00
2.3140000 1.0000000
D 1 1.00
0.6450000 1.0000000
F 1 1.00
1.4280000 1.0000000
S 1 1.00
0.0737600 1.0000000
P 1 1.00
0.0597400 1.0000000
D 1 1.00
0.2140000 1.0000000
F 1 1.00
0.5000000 1.0000000
****
F 0
S 8 1.00
19500.0000000 0.0005070
2923.0000000 0.0039230
664.5000000 0.0202000
187.5000000 0.0790100
60.6200000 0.2304390
21.4200000 0.4328720
7.9500000 0.3499640
0.8815000 -0.0078920
S 8 1.00
19500.0000000 -0.0001170
2923.0000000 -0.0009120
664.5000000 -0.0047170
187.5000000 -0.0190860
60.6200000 -0.0596550
21.4200000 -0.1400100
7.9500000 -0.1767820
0.8815000 0.6050430
S 1 1.00
2.2570000 1.0000000
S 1 1.00
0.3041000 1.0000000
P 3 1.00
43.8800000 0.0166650
9.9260000 0.1044720
2.9300000 0.3172600
P 1 1.00
0.9132000 1.0000000
P 1 1.00
0.2672000 1.0000000
D 1 1.00
3.1070000 1.0000000
D 1 1.00
0.8550000 1.0000000
F 1 1.00
1.9170000 1.0000000
S 1 1.00
0.0915800 1.0000000
P 1 1.00
0.0736100 1.0000000
D 1 1.00
0.2920000 1.0000000
F 1 1.00
0.7240000 1.0000000
****
Ne 0
S 8 1.00
24350.0000000 0.0005020
3650.0000000 0.0038810
829.6000000 0.0199970
234.0000000 0.0784180
75.6100000 0.2296760
26.7300000 0.4327220
9.9270000 0.3506420
1.1020000 -0.0076450
S 8 1.00
24350.0000000 -0.0001180
3650.0000000 -0.0009150
829.6000000 -0.0047370
234.0000000 -0.0192330
75.6100000 -0.0603690
26.7300000 -0.1425080
9.9270000 -0.1777100
1.1020000 0.6058360
S 1 1.00
2.8360000 1.0000000
S 1 1.00
0.3782000 1.0000000
P 3 1.00
54.7000000 0.0171510
12.4300000 0.1076560
3.6790000 0.3216810
P 1 1.00
1.1430000 1.0000000
P 1 1.00
0.3300000 1.0000000
D 1 1.00
4.0140000 1.0000000
D 1 1.00
1.0960000 1.0000000
F 1 1.00
2.5440000 1.0000000
S 1 1.00
0.1133000 1.0000000
P 1 1.00
0.0917500 1.0000000
D 1 1.00
0.3860000 1.0000000
F 1 1.00
1.0840000 1.0000000
****
Na 0
S 14 1.00
423000.0000000 0.180618D-04
63340.0000000 0.140430D-03
14410.0000000 0.738438D-03
4077.0000000 0.311182D-02
1328.0000000 0.112081D-01
478.6000000 0.352828D-01
186.2000000 0.959897D-01
76.9200000 0.213735D+00
33.3200000 0.348688D+00
15.0000000 0.324566D+00
6.8690000 0.112633D+00
2.6830000 0.706797D-02
1.1090000 0.598010D-03
0.0601500 -0.530870D-05
S 14 1.00
423000.0000000 -0.440653D-05
63340.0000000 -0.343443D-04
14410.0000000 -0.180114D-03
4077.0000000 -0.763900D-03
1328.0000000 -0.275248D-02
478.6000000 -0.886016D-02
186.2000000 -0.247939D-01
76.9200000 -0.605995D-01
33.3200000 -0.116446D+00
15.0000000 -0.162437D+00
6.8690000 -0.438891D-01
2.6830000 0.337917D+00
1.1090000 0.561347D+00
0.0601500 0.406754D-02
S 14 1.00
423000.0000000 0.663019D-06
63340.0000000 0.515769D-05
14410.0000000 0.271250D-04
4077.0000000 0.114635D-03
1328.0000000 0.415118D-03
478.6000000 0.132978D-02
186.2000000 0.375595D-02
76.9200000 0.914025D-02
33.3200000 0.179859D-01
15.0000000 0.251477D-01
6.8690000 0.763522D-02
2.6830000 -0.614589D-01
1.1090000 -0.115721D+00
0.0601500 0.626406D+00
S 1 1.00
0.4540000 1.0000000
S 1 1.00
0.0238200 1.0000000
P 8 1.00
243.3000000 0.224392D-02
57.3900000 0.173997D-01
18.1000000 0.774125D-01
6.5750000 0.219102D+00
2.5210000 0.378522D+00
0.9607000 0.394902D+00
0.3512000 0.160424D+00
0.0982700 0.233311D-02
P 8 1.00
243.3000000 -0.222401D-03
57.3900000 -0.174277D-02
18.1000000 -0.775456D-02
6.5750000 -0.225187D-01
2.5210000 -0.384330D-01
0.9607000 -0.450177D-01
0.3512000 -0.192132D-01
0.0982700 0.182697D+00
P 1 1.00
0.0373400 1.0000000
P 1 1.00
0.0150000 1.0000000
D 1 1.00
0.1367000 1.0000000
D 1 1.00
0.0636000 1.0000000
F 1 1.00
0.1397000 1.0000000
S 1 1.00
0.0066500 1.0000000
P 1 1.00
0.0070000 1.0000000
D 1 1.00
0.0223000 1.0000000
F 1 1.00
0.0714000 1.0000000
****
Mg 0
S 13 1.00
164900.0000000 0.729929D-04
24710.0000000 0.566652D-03
5628.0000000 0.296269D-02
1596.0000000 0.122962D-01
521.0000000 0.427324D-01
188.0000000 0.123013D+00
73.0100000 0.274832D+00
29.9000000 0.401818D+00
12.5400000 0.264697D+00
4.3060000 0.332612D-01
1.8260000 -0.441335D-02
0.7417000 0.206024D-02
0.0761200 0.708195D-03
S 13 1.00
164900.0000000 -0.184248D-04
24710.0000000 -0.143500D-03
5628.0000000 -0.748710D-03
1596.0000000 -0.314407D-02
521.0000000 -0.110481D-01
188.0000000 -0.336058D-01
73.0100000 -0.825946D-01
29.9000000 -0.159314D+00
12.5400000 -0.152888D+00
4.3060000 0.190849D+00
1.8260000 0.579964D+00
0.7417000 0.372029D+00
0.0761200 -0.119344D-01
S 13 1.00
164900.0000000 0.355176D-05
24710.0000000 0.276420D-04
5628.0000000 0.144404D-03
1596.0000000 0.605744D-03
521.0000000 0.213527D-02
188.0000000 0.649934D-02
73.0100000 0.161446D-01
29.9000000 0.315766D-01
12.5400000 0.316374D-01
4.3060000 -0.439140D-01
1.8260000 -0.151093D+00
0.7417000 -0.217668D+00
0.0761200 0.547245D+00
S 1 1.00
0.1457000 1.0000000
S 1 1.00
0.0331000 1.0000000
P 8 1.00
316.9000000 0.207532D-02
74.8600000 0.162869D-01
23.7200000 0.738697D-01
8.6690000 0.214297D+00
3.3630000 0.382154D+00
1.3100000 0.398178D+00
0.4911000 0.152878D+00
0.2364000 -0.437540D-02
P 8 1.00
316.9000000 -0.329727D-03
74.8600000 -0.258754D-02
23.7200000 -0.119120D-01
8.6690000 -0.350227D-01
3.3630000 -0.639968D-01
1.3100000 -0.704436D-01
0.4911000 -0.375836D-01
0.2364000 0.177043D+00
P 1 1.00
0.0873300 1.0000000
P 1 1.00
0.0323700 1.0000000
D 1 1.00
0.1260000 1.0000000
D 1 1.00
0.2940000 1.0000000
F 1 1.00
0.2520000 1.0000000
S 1 1.00
0.0129000 1.0000000
P 1 1.00
0.0074500 1.0000000
D 1 1.00
0.0468000 1.0000000
F 1 1.00
0.0940000 1.0000000
****
Al 0
S 13 1.00
205500.0000000 0.678836D-04
30780.0000000 0.527149D-03
7006.0000000 0.276203D-02
1985.0000000 0.114728D-01
649.1000000 0.398188D-01
235.0000000 0.115040D+00
91.6200000 0.260887D+00
37.6700000 0.396386D+00
15.9100000 0.284597D+00
5.8500000 0.444583D-01
2.5420000 -0.489838D-02
1.0570000 0.261253D-02
0.1455000 0.722068D-03
S 13 1.00
205500.0000000 -0.176377D-04
30780.0000000 -0.137195D-03
7006.0000000 -0.718910D-03
1985.0000000 -0.301146D-02
649.1000000 -0.106014D-01
235.0000000 -0.321345D-01
91.6200000 -0.803156D-01
37.6700000 -0.156794D+00
15.9100000 -0.168376D+00
5.8500000 0.126879D+00
2.5420000 0.561494D+00
1.0570000 0.436613D+00
0.1455000 -0.114563D-01
S 13 1.00
205500.0000000 0.407315D-05
30780.0000000 0.316566D-04
7006.0000000 0.166116D-03
1985.0000000 0.694992D-03
649.1000000 0.245511D-02
235.0000000 0.744598D-02
91.6200000 0.188253D-01
37.6700000 0.372772D-01
15.9100000 0.419496D-01
5.8500000 -0.354375D-01
2.5420000 -0.175132D+00
1.0570000 -0.276203D+00
0.1455000 0.652809D+00
S 1 1.00
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755614.2000000 6.382884E-05
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5045991.0000000 9.594149E-07
755614.2000000 7.462614E-06
171956.8000000 3.923843E-05
48704.7900000 0.0001657868
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755614.2000000 -1.565832E-06
171956.8000000 -8.237182E-06
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755614.2000000 -3.113909E-06
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48704.7900000 -6.981394E-05
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262.5183000 0.0048760
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1.2048500 1.0000000
****
Cu 0
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173.8970000 0.0041330
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****
Zn 0
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233.5000000 -0.0336245
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9.1127000 0.1948263
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1896.9000000 0.0003770
614.7100000 0.0020465
233.5000000 0.0081899
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****
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362610.0000000 0.0002422
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33501.0000000 0.0037113
12093.0000000 0.0119785
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33501.0000000 -0.0011709
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10639000.0000000 0.0000007
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362610.0000000 0.0000303
102700.0000000 0.0001275
33501.0000000 0.0004659
12093.0000000 0.0015096
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10639000.0000000 -0.0000002
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8676.5000000 0.0004357
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8676.5000000 -0.0001748
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8676.5000000 0.0000451
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666.2300000 0.0021555
253.1000000 0.0086720
106.1200000 0.0248680
47.2420000 0.0485472
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****
Kr 0
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719.4528800 0.0022328
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10.8754840 -0.0615040
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****
|