/usr/share/psi/basis/aug-cc-pwcvqz-dk.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-pwCVQZ-DK EMSL Basis Set Exchange Library 5/15/11 11:37 PM
! Elements References
! -------- ----------
! Sc - Zn
! N.B. Balabanov and K.A. Peterson, J. Chem. Phys., 123 064107 (2005).
!
!
! aug-cc-pVQZ-DK Diffuse EMSL Basis Set Exchange Library 5/15/11 4:34 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)
!
!
! merged from cc-pwcvqz-dk.gbs and diffuse-aug-cc-pvqz-dk.gbs at Wed, 04:22 May 18, 2011
!
****
Sc 0
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1260312.0000000 0.0001300
286798.4000000 0.0003520
81234.6900000 0.0008820
26503.1100000 0.0021990
9568.7010000 0.0055320
3732.4970000 0.0140830
1548.4220000 0.0350930
675.5420000 0.0814300
307.2522000 0.1645690
144.6672000 0.2626320
70.0438700 0.2731620
34.3225000 0.1412160
15.6122400 0.0704600
7.7437220 0.1249190
3.8442600 0.0881650
1.7197660 0.0113260
0.8325230 -0.0004190
0.3855640 0.0001250
0.0967000 -0.0000430
0.0477780 0.0000400
S 21 1.00
8417909.0000000 -0.0000260
1260312.0000000 -0.0000750
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144.6672000 -0.1854760
70.0438700 -0.2443340
34.3225000 -0.1538870
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7.7437220 0.5333670
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1.7197660 0.0495060
0.8325230 -0.0039720
0.3855640 0.0001950
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0.0477780 0.0002880
S 21 1.00
8417909.0000000 0.0000050
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9568.7010000 0.0006330
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S 21 1.00
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0.0967000 0.3127010
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S 21 1.00
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144.6672000 -0.0162010
70.0438700 -0.0318930
34.3225000 -0.0102390
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1.7197660 0.0262840
0.8325230 -0.9642330
0.3855640 0.2264090
0.0967000 2.0955710
0.0477780 -1.1942840
S 21 1.00
8417909.0000000 -0.0000030
1260312.0000000 -0.0000100
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****
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S 21 1.00
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S 21 1.00
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P 17 1.00
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****
V 0
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S 21 1.00
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S 21 1.00
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S 21 1.00
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P 17 1.00
28563.3200000 0.0000040
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****
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S 21 1.00
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S 21 1.00
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S 21 1.00
11016640.0000000 -0.0000050
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375358.9000000 -0.0000420
106323.6000000 -0.0000990
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S 1 1.00
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P 17 1.00
31539.8900000 0.0000460
7460.2340000 0.0001840
2422.6220000 0.0007930
927.7547000 0.0030740
394.8041000 0.0107650
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P 17 1.00
31539.8900000 -0.0000160
7460.2340000 -0.0000640
2422.6220000 -0.0002750
927.7547000 -0.0010700
394.8041000 -0.0037650
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1.7470540 0.4011900
0.8850040 0.3827710
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P 17 1.00
31539.8900000 0.0000040
7460.2340000 0.0000150
2422.6220000 0.0000650
927.7547000 0.0002520
394.8041000 0.0008930
180.8027000 0.0027370
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1.7470540 -0.1144660
0.8850040 -0.1329640
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P 17 1.00
31539.8900000 0.0000050
7460.2340000 0.0000190
2422.6220000 0.0000830
927.7547000 0.0003250
394.8041000 0.0011440
180.8027000 0.0035350
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0.8850040 -0.1732490
0.4330280 -0.0207630
0.1739620 0.5782720
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P 17 1.00
31539.8900000 0.0000100
7460.2340000 0.0000390
2422.6220000 0.0001790
927.7547000 0.0006500
394.8041000 0.0024720
180.8027000 0.0070230
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P 17 1.00
31539.8900000 -0.0000130
7460.2340000 -0.0000540
2422.6220000 -0.0002070
927.7547000 -0.0009320
394.8041000 -0.0027990
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P 1 1.00
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P 1 1.00
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D 10 1.00
281.3120000 0.0003470
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31.8396000 0.0153950
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2.9227000 0.2347810
1.3821600 0.3080430
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D 10 1.00
281.3120000 -0.0003940
83.1885000 -0.0034940
31.8396000 -0.0175900
13.6026000 -0.0596210
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1.3821600 -0.2500610
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D 10 1.00
281.3120000 -0.0005630
83.1885000 -0.0050080
31.8396000 -0.0254920
13.6026000 -0.0881820
6.1829800 -0.2353990
2.9227000 -0.3396410
1.3821600 -0.0376150
0.6394600 0.6602460
0.2848980 0.2965440
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D 10 1.00
281.3120000 0.0007970
83.1885000 0.0076390
31.8396000 0.0369700
13.6026000 0.1424390
6.1829800 0.3758710
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D 1 1.00
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F 1 1.00
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****
Mn 0
S 21 1.00
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0.5771300 -0.0008110
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S 21 1.00
12210500.0000000 0.0000070
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416030.3000000 0.0000510
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38448.1400000 0.0003020
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2.6259590 0.2826890
1.2603220 0.6877440
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S 21 1.00
12210500.0000000 -0.0000020
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416030.3000000 -0.0000110
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1.2603220 -0.2334220
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S 21 1.00
12210500.0000000 -0.0000030
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416030.3000000 -0.0000230
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2.6259590 -0.0187700
1.2603220 -1.0968980
0.5771300 0.5280050
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S 21 1.00
12210500.0000000 -0.0000050
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416030.3000000 -0.0000370
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525.8469000 0.0008410
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45066.6200000 0.0000040
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****
Cu 0
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S 21 1.00
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S 21 1.00
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S 21 1.00
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3713.5690000 0.0008730
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606.6041000 0.0109150
278.2564000 0.0328650
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48218.4100000 -0.0000220
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606.6041000 -0.0040020
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0.0961870 -0.0015450
P 17 1.00
48218.4100000 0.0000040
11420.5500000 0.0000150
3713.5690000 0.0000620
1423.7620000 0.0002260
606.6041000 0.0007840
278.2564000 0.0023700
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P 17 1.00
48218.4100000 0.0000090
11420.5500000 0.0000300
3713.5690000 0.0001240
1423.7620000 0.0004430
606.6041000 0.0015740
278.2564000 0.0046340
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0.6872130 0.1926460
0.2473970 0.6490010
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48218.4100000 0.0000170
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3713.5690000 0.0002460
1423.7620000 0.0008420
606.6041000 0.0031310
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48218.4100000 0.0000210
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556.3170000 -0.0003240
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556.3170000 0.0003890
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62.7973000 0.0189360
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****
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P 17 1.00
52867.9300000 0.0000630
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4065.2860000 0.0008710
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663.2892000 0.0107140
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P 17 1.00
52867.9300000 -0.0000240
12511.7900000 -0.0000830
4065.2860000 -0.0003270
1557.5950000 -0.0011910
663.2892000 -0.0040650
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3.0529360 0.4113650
1.5472250 0.3688220
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P 17 1.00
52867.9300000 0.0000040
12511.7900000 0.0000150
4065.2860000 0.0000610
1557.5950000 0.0002180
663.2892000 0.0007550
304.1561000 0.0022760
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3.0529360 -0.0890630
1.5472250 -0.1028810
0.7541510 0.0042210
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P 17 1.00
52867.9300000 0.0000080
12511.7900000 0.0000270
4065.2860000 0.0001090
1557.5950000 0.0003850
663.2892000 0.0013540
304.1561000 0.0040080
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3.0529360 -0.1633930
1.5472250 -0.1893930
0.7541510 0.1172440
0.2655530 0.6469500
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P 17 1.00
52867.9300000 0.0000170
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4065.2860000 0.0002460
1557.5950000 0.0008210
663.2892000 0.0030900
304.1561000 0.0085000
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1.5472250 -0.1677070
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0.2655530 -0.0019210
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P 17 1.00
52867.9300000 -0.0000220
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4065.2860000 -0.0002860
1557.5950000 -0.0011850
663.2892000 -0.0034930
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P 1 1.00
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D 10 1.00
690.0847000 0.0002080
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77.4459400 0.0103150
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7.6224700 0.2026810
3.7499780 0.2845300
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D 10 1.00
690.0847000 -0.0002900
202.3066000 -0.0026300
77.4459400 -0.0145340
33.6837800 -0.0539330
15.6699800 -0.1524270
7.6224700 -0.3000970
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1.8181510 0.0218570
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D 10 1.00
690.0847000 -0.0003220
202.3066000 -0.0029800
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33.6837800 -0.0616730
15.6699800 -0.1858900
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1.8181510 0.6109590
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D 10 1.00
690.0847000 0.0004570
202.3066000 0.0037910
77.4459400 0.0230360
33.6837800 0.0812020
15.6699800 0.2937930
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3.7499780 -0.6033540
1.8181510 -0.6904040
0.8555970 0.9760680
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D 1 1.00
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****
|