/usr/share/psi/basis/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 | 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
!
****
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
S 1 1.00
0.0252600 1.0000000
P 1 1.00
0.1020000 1.0000000
D 1 1.00
0.2470000 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
S 1 1.00
0.0513800 1.0000000
P 1 1.00
0.1993000 1.0000000
D 1 1.00
0.4592000 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
0.2931000 1.0000000
S 1 1.00
0.0565000 1.0000000
P 7 1.00
444.4000000 0.162786D-02
105.1000000 0.130687D-01
33.4700000 0.612341D-01
12.3300000 0.187870D+00
4.8690000 0.360452D+00
1.9610000 0.408454D+00
0.1888000 0.976514D-02
P 7 1.00
444.4000000 -0.286341D-03
105.1000000 -0.242308D-02
33.4700000 -0.108658D-01
12.3300000 -0.364307D-01
4.8690000 -0.641074D-01
1.9610000 -0.972239D-01
0.1888000 0.503448D+00
P 1 1.00
0.7834000 1.0000000
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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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140.2527000 0.0050520
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****
Cu 0
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185054.4000000 3.968892E-05
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****
Zn 0
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871523.4000000 1.552973E-06
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56176.3100000 3.450747E-05
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7423.8614000 0.0000399
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****
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****
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****
|