/usr/share/psi/basis/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).
!
****
Sc 0
S 21 1.00
8417909.0000000 0.0000450
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
286798.4000000 -0.0002020
81234.6900000 -0.0005070
26503.1100000 -0.0012640
9568.7010000 -0.0031910
3732.4970000 -0.0081610
1548.4220000 -0.0206010
675.5420000 -0.0489160
307.2522000 -0.1043990
144.6672000 -0.1854760
70.0438700 -0.2443340
34.3225000 -0.1538870
15.6122400 0.1868870
7.7437220 0.5333670
3.8442600 0.3687560
1.7197660 0.0495060
0.8325230 -0.0039720
0.3855640 0.0001950
0.0967000 -0.0003590
0.0477780 0.0002880
S 21 1.00
8417909.0000000 0.0000050
1260312.0000000 0.0000150
286798.4000000 0.0000400
81234.6900000 0.0001000
26503.1100000 0.0002490
9568.7010000 0.0006330
3732.4970000 0.0016220
1548.4220000 0.0041490
675.5420000 0.0100150
307.2522000 0.0224020
144.6672000 0.0427710
70.0438700 0.0651430
34.3225000 0.0450750
15.6122400 -0.0858650
7.7437220 -0.3310660
3.8442600 -0.3584680
1.7197660 0.2210450
0.8325230 0.6853970
0.3855640 0.3601480
0.0967000 0.0191690
0.0477780 -0.0058640
S 21 1.00
8417909.0000000 -0.0000010
1260312.0000000 -0.0000040
286798.4000000 -0.0000100
81234.6900000 -0.0000240
26503.1100000 -0.0000600
9568.7010000 -0.0001530
3732.4970000 -0.0003920
1548.4220000 -0.0010030
675.5420000 -0.0024210
307.2522000 -0.0054190
144.6672000 -0.0103610
70.0438700 -0.0158320
34.3225000 -0.0110030
15.6122400 0.0211590
7.7437220 0.0853750
3.8442600 0.0964150
1.7197660 -0.0709410
0.8325230 -0.2398400
0.3855640 -0.2720170
0.0967000 0.3127010
0.0477780 0.6137670
S 21 1.00
8417909.0000000 -0.0000020
1260312.0000000 -0.0000060
286798.4000000 -0.0000170
81234.6900000 -0.0000420
26503.1100000 -0.0001030
9568.7010000 -0.0002720
3732.4970000 -0.0006550
1548.4220000 -0.0018210
675.5420000 -0.0039590
307.2522000 -0.0101080
144.6672000 -0.0162010
70.0438700 -0.0318930
34.3225000 -0.0102390
15.6122400 0.0155450
7.7437220 0.2031530
3.8442600 0.0891500
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
286798.4000000 -0.0000260
81234.6900000 -0.0000670
26503.1100000 -0.0001600
9568.7010000 -0.0004350
3732.4970000 -0.0010050
1548.4220000 -0.0029490
675.5420000 -0.0059720
307.2522000 -0.0166370
144.6672000 -0.0236840
70.0438700 -0.0549230
34.3225000 -0.0072170
15.6122400 0.0034090
7.7437220 0.3895120
3.8442600 0.0925470
1.7197660 -0.0164440
0.8325230 -2.3078390
0.3855640 2.7174500
0.0967000 0.0384980
0.0477780 -2.5297130
S 21 1.00
8417909.0000000 -0.0000040
1260312.0000000 -0.0000100
286798.4000000 -0.0000280
81234.6900000 -0.0000700
26503.1100000 -0.0001810
9568.7010000 -0.0004320
3732.4970000 -0.0012120
1548.4220000 -0.0027520
675.5420000 -0.0077240
307.2522000 -0.0142930
144.6672000 -0.0351350
70.0438700 -0.0368140
34.3225000 -0.0559630
15.6122400 0.1117600
7.7437220 0.2141660
3.8442600 0.6131590
1.7197660 -1.4758760
0.8325230 -0.6976530
0.3855640 2.9768830
0.0967000 -5.7468710
0.0477780 6.9531630
S 1 1.00
0.0223630 1.0000000
S 1 1.00
3.1672000 1.0000000
S 1 1.00
1.6879000 1.0000000
P 17 1.00
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P 17 1.00
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P 17 1.00
31539.8900000 -0.0000160
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P 17 1.00
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927.7547000 0.0002520
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P 17 1.00
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281.3120000 -0.0003940
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D 10 1.00
281.3120000 -0.0005630
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****
Mn 0
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48218.4100000 0.0000210
11420.5500000 0.0000800
3713.5690000 0.0002990
1423.7620000 0.0011990
606.6041000 0.0037440
278.2564000 0.0127080
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P 1 1.00
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556.3170000 0.0002610
163.6920000 0.0023440
62.7973000 0.0124860
27.2478000 0.0442820
12.6298000 0.1159340
6.1034100 0.2174500
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556.3170000 -0.0003240
163.6920000 -0.0029180
62.7973000 -0.0155940
27.2478000 -0.0559610
12.6298000 -0.1518160
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556.3170000 0.0003890
163.6920000 0.0035340
62.7973000 0.0189360
27.2478000 0.0689280
12.6298000 0.1972720
6.1034100 0.3487360
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163.6920000 -0.0050540
62.7973000 -0.0293200
27.2478000 -0.1016320
12.6298000 -0.3526730
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2.9654480 0.7343300
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****
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2673038.0000000 0.0002200
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172317.6000000 0.0013640
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0.1785293E+08 0.0000090
2673038.0000000 0.0000260
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172317.6000000 0.0001640
56222.6900000 0.0003820
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0.1785293E+08 -0.0000020
2673038.0000000 -0.0000050
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172317.6000000 -0.0000330
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0.1785293E+08 -0.0000050
2673038.0000000 -0.0000150
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172317.6000000 -0.0000930
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0.1785293E+08 0.0000070
2673038.0000000 0.0000210
608324.4000000 0.0000540
172317.6000000 0.0001270
56222.6900000 0.0002990
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0.1785293E+08 -0.0000100
2673038.0000000 -0.0000280
608324.4000000 -0.0000730
172317.6000000 -0.0001710
56222.6900000 -0.0004140
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3.9725050 -5.5611700
1.8946650 6.9915000
0.8593850 -3.5424600
0.1952560 0.0395280
0.0858540 1.6266830
S 1 1.00
0.0367810 1.0000000
S 1 1.00
8.5751000 1.0000000
S 1 1.00
3.2475000 1.0000000
P 17 1.00
52867.9300000 0.0000630
12511.7900000 0.0002210
4065.2860000 0.0008710
1557.5950000 0.0031550
663.2892000 0.0107140
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20.5702200 0.3275000
11.0542500 0.2059230
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3.0529360 0.0049090
1.5472250 0.0009730
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0.2655530 0.0000500
0.1019080 -0.0000120
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
0.7541510 0.1542010
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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
0.2655530 0.3049800
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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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52867.9300000 0.0000170
12511.7900000 0.0000580
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
12511.7900000 -0.0000800
4065.2860000 -0.0002860
1557.5950000 -0.0011850
663.2892000 -0.0034930
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1.5472250 -1.8748440
0.7541510 0.3864500
0.2655530 1.2436150
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P 1 1.00
0.0386230 1.0000000
P 1 1.00
12.6589000 1.0000000
P 1 1.00
3.4452000 1.0000000
D 10 1.00
690.0847000 0.0002080
202.3066000 0.0018800
77.4459400 0.0103150
33.6837800 0.0379340
15.6699800 0.1028900
7.6224700 0.2026810
3.7499780 0.2845300
1.8181510 0.3024300
0.8555970 0.2489250
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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
3.7499780 -0.3103010
1.8181510 0.0218570
0.8555970 0.3961220
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D 10 1.00
690.0847000 -0.0003220
202.3066000 -0.0029800
77.4459400 -0.0163530
33.6837800 -0.0616730
15.6699800 -0.1858900
7.6224700 -0.3750080
3.7499780 -0.0401820
1.8181510 0.6109590
0.8555970 0.3386520
0.3838420 -0.4891340
D 10 1.00
690.0847000 0.0004570
202.3066000 0.0037910
77.4459400 0.0230360
33.6837800 0.0812020
15.6699800 0.2937930
7.6224700 0.4477370
3.7499780 -0.6033540
1.8181510 -0.6904040
0.8555970 0.9760680
0.3838420 0.2286070
D 1 1.00
0.1579520 1.0000000
D 1 1.00
9.2106000 1.0000000
D 1 1.00
5.1966000 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
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G 1 1.00
4.9010000 1.0000000
G 1 1.00
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H 1 1.00
9.6056000 1.0000000
H 1 1.00
4.3396000 1.0000000
****
|