/usr/share/psi/basis/heavy-aug-cc-pcvdz-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-pVDZ-DK EMSL Basis Set Exchange Library 5/15/11 5:51 PM
! Original basis sets:
! 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 - Ne: T.H. Dunning, Jr. J. Chem. Phys. 90, 1007 (1989).
! Al - Ar: D.E. Woon and T.H. Dunning, Jr. J. Chem. Phys. 98, 1358 (1993).
! Ga - Kr: A.K. Wilson, D.E. Woon, K.A. Peterson, T.H. Dunning, Jr.,
! J. Chem. Phys., 110, 7667 (1999).
! Original exponents recontracted: W.A. de Jong, R.J. Harrison and D.A. Dixon,
! J. Chem. Phys. 114, 48 (2001).
! Sc - Zn: (20s,16p,8d,2f,1g) -> [7s,6p,4d,2f,1g] N.B. Balabanov and K.A.
! Peterson, J. Chem. Phys.,
! 123, 064107 (2005)
!
!
! 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 Wed, 04:21 May 18, 2011
!
!
! merged from cc-pvdz-dk.gbs and corevalence-cc-pcvdz_autogen.gbs at Wed, 04:21 May 18, 2011
!
!
! aug-cc-pVDZ-DK Diffuse EMSL Basis Set Exchange Library 5/15/11 4:33 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-dk.gbs and diffuse-aug-cc-pvdz-dk.gbs at Wed, 04:21 May 18, 2011
!
!
! cc-pVDZ-DK EMSL Basis Set Exchange Library 5/15/11 5:51 PM
! Original basis sets:
! 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 - Ne: T.H. Dunning, Jr. J. Chem. Phys. 90, 1007 (1989).
! Al - Ar: D.E. Woon and T.H. Dunning, Jr. J. Chem. Phys. 98, 1358 (1993).
! Ga - Kr: A.K. Wilson, D.E. Woon, K.A. Peterson, T.H. Dunning, Jr.,
! J. Chem. Phys., 110, 7667 (1999).
! Original exponents recontracted: W.A. de Jong, R.J. Harrison and D.A. Dixon,
! J. Chem. Phys. 114, 48 (2001).
! Sc - Zn: (20s,16p,8d,2f,1g) -> [7s,6p,4d,2f,1g] N.B. Balabanov and K.A.
! Peterson, J. Chem. Phys.,
! 123, 064107 (2005)
!
!
! merged from aug-cc-pcvdz-dk.gbs and cc-pvdz-dk.gbs at Wed, 04:21 May 18, 2011
!
****
H 0
S 3 1.00
13.0100000 0.0196977
1.9620000 0.1379911
0.4446000 0.4781418
S 1 1.00
0.1220000 1.0000000
P 1 1.00
0.7270000 1.0000000
****
He 0
S 3 1.00
38.3600000 0.0238545
5.7700000 0.1549249
1.2400000 0.4699567
S 1 1.00
0.2976000 1.0000000
P 1 1.00
1.2750000 1.0000000
****
Li 0
S 8 1.00
1469.0000000 0.0008088
220.5000000 0.0059351
50.2600000 0.0297426
14.2400000 0.1092518
4.5810000 0.2828208
1.5800000 0.4530721
0.5640000 0.2747044
0.0734500 0.0097522
S 8 1.00
1469.0000000 -0.0001265
220.5000000 -0.0009296
50.2600000 -0.0047009
14.2400000 -0.0176977
4.5810000 -0.0489110
1.5800000 -0.0960241
0.5640000 -0.1363226
0.0734500 0.5752286
S 1 1.00
0.0280500 1.0000000
P 3 1.00
1.5340000 0.0227857
0.2749000 0.1391025
0.0736200 0.5003752
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
D 1 1.00
0.0725000 1.0000000
****
Be 0
S 8 1.00
2940.0000000 0.0007540
441.2000000 0.0053133
100.5000000 0.0267325
28.4300000 0.1001318
9.1690000 0.2697812
3.1960000 0.4513833
1.1590000 0.2949205
0.1811000 0.0125867
S 8 1.00
2940.0000000 -0.0001366
441.2000000 -0.0009801
100.5000000 -0.0048561
28.4300000 -0.0193487
9.1690000 -0.0533058
3.1960000 -0.1207608
1.1590000 -0.1332909
0.1811000 0.5309727
S 1 1.00
0.0589000 1.0000000
P 3 1.00
3.6190000 0.0291050
0.7110000 0.1694665
0.1951000 0.5129691
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
D 1 1.00
0.0740000 1.0000000
****
B 0
S 8 1.00
4570.0000000 0.0008100
685.9000000 0.0054774
156.5000000 0.0273355
44.4700000 0.1016067
14.4800000 0.2721905
5.1310000 0.4482545
1.8980000 0.2898816
0.3329000 0.0143047
S 8 1.00
4570.0000000 -0.0001625
685.9000000 -0.0011233
156.5000000 -0.0054882
44.4700000 -0.0219811
14.4800000 -0.0598059
5.1310000 -0.1388011
1.8980000 -0.1312193
0.3329000 0.5399343
S 1 1.00
0.1043000 1.0000000
P 3 1.00
6.0010000 0.0355071
1.2410000 0.1980586
0.3364000 0.5051304
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
D 1 1.00
0.0904000 1.0000000
****
C 0
S 8 1.00
6665.0000000 0.0008517
1000.0000000 0.0055121
228.0000000 0.0273690
64.7100000 0.1020568
21.0600000 0.2749479
7.4950000 0.4483409
2.7970000 0.2847131
0.5215000 0.0151750
S 8 1.00
6665.0000000 -0.0001803
1000.0000000 -0.0011949
228.0000000 -0.0057943
64.7100000 -0.0234166
21.0600000 -0.0640500
7.4950000 -0.1500919
2.7970000 -0.1268376
0.5215000 0.5451602
S 1 1.00
0.1596000 1.0000000
P 3 1.00
9.4390000 0.0381635
2.0020000 0.2094925
0.5456000 0.5084477
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
D 1 1.00
0.1510000 1.0000000
****
N 0
S 8 1.00
9046.0000000 0.0009106
1357.0000000 0.0056444
309.3000000 0.0278072
87.7300000 0.1036805
28.5600000 0.2790142
10.2100000 0.4482216
3.8380000 0.2777373
0.7466000 0.0153993
S 8 1.00
9046.0000000 -0.0001995
1357.0000000 -0.0012669
309.3000000 -0.0060906
87.7300000 -0.0246970
28.5600000 -0.0676028
10.2100000 -0.1582335
3.8380000 -0.1212060
0.7466000 0.5498871
S 1 1.00
0.2248000 1.0000000
P 3 1.00
13.5500000 0.0400103
2.9170000 0.2172132
0.7973000 0.5101907
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
D 1 1.00
0.2300000 1.0000000
****
O 0
S 8 1.00
11720.0000000 0.0009775
1759.0000000 0.0058106
400.8000000 0.0283649
113.7000000 0.1054311
37.0300000 0.2834470
13.2700000 0.4482844
5.0250000 0.2702944
1.0130000 0.0154031
S 8 1.00
11720.0000000 -0.0002206
1759.0000000 -0.0013435
400.8000000 -0.0064010
113.7000000 -0.0259275
37.0300000 -0.0711286
13.2700000 -0.1656153
5.0250000 -0.1160807
1.0130000 0.5585241
S 1 1.00
0.3023000 1.0000000
P 3 1.00
17.7000000 0.0431553
3.8540000 0.2289863
1.0460000 0.5086083
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
D 1 1.00
0.3320000 1.0000000
****
F 0
S 8 1.00
14710.0000000 0.0010485
2207.0000000 0.0059913
502.8000000 0.0289399
142.6000000 0.1072562
46.4700000 0.2873039
16.7000000 0.4480684
6.3560000 0.2639263
1.3160000 0.0152658
S 8 1.00
14710.0000000 -0.0002416
2207.0000000 -0.0014140
502.8000000 -0.0066702
142.6000000 -0.0269705
46.4700000 -0.0739670
16.7000000 -0.1710341
6.3560000 -0.1111695
1.3160000 0.5643084
S 1 1.00
0.3897000 1.0000000
P 3 1.00
22.6700000 0.0450688
4.9770000 0.2358286
1.3470000 0.5083765
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
D 1 1.00
0.4640000 1.0000000
****
Ne 0
S 8 1.00
17880.0000000 0.0011307
2683.0000000 0.0062267
611.5000000 0.0297204
173.5000000 0.1095553
56.6400000 0.2915077
20.4200000 0.4475884
7.8100000 0.2570002
1.6530000 0.0149818
S 8 1.00
17880.0000000 -0.0002646
2683.0000000 -0.0014920
611.5000000 -0.0069592
173.5000000 -0.0280213
56.6400000 -0.0765658
20.4200000 -0.1755371
7.8100000 -0.1055539
1.6530000 0.5688922
S 1 1.00
0.4869000 1.0000000
P 3 1.00
28.3900000 0.0463396
6.2700000 0.2403369
1.6950000 0.5085722
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
D 1 1.00
0.6310000 1.0000000
****
Na 0
S 11 1.00
31700.0000000 0.0008311
4755.0000000 0.0041340
1082.0000000 0.0191397
306.4000000 0.0728293
99.5300000 0.2133784
35.4200000 0.4159265
13.3000000 0.3715352
4.3920000 0.0621051
1.6760000 -0.0061919
0.5889000 0.0024142
0.0564000 -0.0004383
S 11 1.00
31700.0000000 -0.0002038
4755.0000000 -0.0010156
1082.0000000 -0.0047499
306.4000000 -0.0185222
99.5300000 -0.0585794
35.4200000 -0.1380784
13.3000000 -0.1930778
4.3920000 0.0879880
1.6760000 0.6050688
0.5889000 0.4394039
0.0564000 0.0128079
S 11 1.00
31700.0000000 0.0000309
4755.0000000 0.0001529
1082.0000000 0.0007238
306.4000000 0.0027815
99.5300000 0.0090308
35.4200000 0.0208612
13.3000000 0.0317768
4.3920000 -0.0194200
1.6760000 -0.1031810
0.5889000 -0.1979506
0.0564000 0.6591622
S 1 1.00
0.0230700 1.0000000
P 7 1.00
138.1000000 0.0059396
32.2400000 0.0418154
9.9850000 0.1631422
3.4840000 0.3593556
1.2310000 0.4497397
0.4177000 0.2275315
0.0651300 0.0081254
P 7 1.00
138.1000000 -0.0005957
32.2400000 -0.0040976
9.9850000 -0.0168211
3.4840000 -0.0353193
1.2310000 -0.0521735
0.4177000 -0.0168239
0.0651300 0.4346322
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
D 1 1.00
0.0468000 1.0000000
****
Mg 0
S 11 1.00
47390.0000000 0.0007178
7108.0000000 0.0033145
1618.0000000 0.0147967
458.4000000 0.0564860
149.3000000 0.1710009
53.5900000 0.3648575
20.7000000 0.4052922
8.3840000 0.1341815
2.5420000 0.0048781
0.8787000 0.0002821
0.1077000 0.0000277
S 11 1.00
47390.0000000 -0.0001825
7108.0000000 -0.0008391
1618.0000000 -0.0038204
458.4000000 -0.0146306
149.3000000 -0.0482828
53.5900000 -0.1154055
20.7000000 -0.2004640
8.3840000 -0.0317073
2.5420000 0.5725837
0.8787000 0.5391743
0.1077000 0.0214564
S 11 1.00
47390.0000000 0.0000352
7108.0000000 0.0001616
1618.0000000 0.0007401
458.4000000 0.0028164
149.3000000 0.0094299
53.5900000 0.0224423
20.7000000 0.0410435
8.3840000 0.0050180
2.5420000 -0.1350467
0.8787000 -0.2547294
0.1077000 0.6092437
S 1 1.00
0.0399900 1.0000000
P 7 1.00
179.9000000 0.0055546
42.1400000 0.0395455
13.1300000 0.1578179
4.6280000 0.3585344
1.6700000 0.4569075
0.5857000 0.2158495
0.1311000 0.0067001
P 7 1.00
179.9000000 -0.0008908
42.1400000 -0.0061865
13.1300000 -0.0261337
4.6280000 -0.0568221
1.6700000 -0.0871624
0.5857000 -0.0121730
0.1311000 0.4982604
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
D 1 1.00
0.0595000 1.0000000
****
Al 0
S 11 1.00
64150.0000000 0.0006736
9617.0000000 0.0029457
2189.0000000 0.0127173
620.5000000 0.0482122
202.7000000 0.1479148
73.1500000 0.3307763
28.5500000 0.4142651
11.7700000 0.1878554
3.3000000 0.0114868
1.1730000 -0.0012718
0.1752000 0.0004225
S 11 1.00
64150.0000000 -0.0001763
9617.0000000 -0.0007667
2189.0000000 -0.0033824
620.5000000 -0.0127779
202.7000000 -0.0426908
73.1500000 -0.1039923
28.5500000 -0.1964148
11.7700000 -0.0801420
3.3000000 0.5440095
1.1730000 0.5750364
0.1752000 0.0282815
S 11 1.00
64150.0000000 0.0000407
9617.0000000 0.0001769
2189.0000000 0.0007821
620.5000000 0.0029518
202.7000000 0.0099318
73.1500000 0.0243442
28.5500000 0.0474816
11.7700000 0.0197081
3.3000000 -0.1602974
1.1730000 -0.3096187
0.1752000 0.6239180
S 1 1.00
0.0647300 1.0000000
P 7 1.00
258.8000000 0.0042537
60.8900000 0.0310267
19.1400000 0.1296450
6.8810000 0.3209730
2.5740000 0.4534894
0.9572000 0.2747866
0.2099000 0.0191205
P 7 1.00
258.8000000 -0.0007811
60.8900000 -0.0055179
19.1400000 -0.0246142
6.8810000 -0.0581875
2.5740000 -0.0982407
0.9572000 -0.0258070
0.2099000 0.4633873
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
D 1 1.00
0.0535000 1.0000000
****
Si 0
S 11 1.00
78860.0000000 0.0006815
11820.0000000 0.0028736
2692.0000000 0.0120698
763.4000000 0.0453586
249.6000000 0.1395458
90.2800000 0.3173537
35.2900000 0.4168447
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78860.0000000 -0.0001827
11820.0000000 -0.0007666
2692.0000000 -0.0032882
763.4000000 -0.0123094
249.6000000 -0.0411277
90.2800000 -0.1013628
35.2900000 -0.1967629
14.5100000 -0.0990262
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78860.0000000 0.0000468
11820.0000000 0.0001964
2692.0000000 0.0008420
763.4000000 0.0031628
249.6000000 0.0105819
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315.9000000 0.0041444
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94840.0000000 -0.0001903
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42.1800000 -0.1983197
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94840.0000000 0.0000523
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3236.0000000 0.0008890
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299.5000000 0.0110884
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370.5000000 0.0042075
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10.0000000 0.3278826
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370.5000000 -0.0010213
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10.0000000 -0.0796019
3.8250000 -0.1348259
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1071.0000000 0.0424617
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110800.0000000 -0.0002010
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349.8000000 -0.0400080
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49.2600000 -0.2001709
20.1600000 -0.1188477
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110800.0000000 0.0000583
16610.0000000 0.0002317
3781.0000000 0.0009442
1071.0000000 0.0035003
349.8000000 0.0116247
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399.7000000 0.0047937
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29.7500000 0.1451669
10.7700000 0.3542203
4.1190000 0.4584235
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399.7000000 -0.0012442
94.1900000 -0.0088187
29.7500000 -0.0393306
10.7700000 -0.0934934
4.1190000 -0.1477061
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Cl 0
S 11 1.00
127900.0000000 0.0007497
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4363.0000000 0.0114534
1236.0000000 0.0417491
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145.7000000 0.3006785
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127900.0000000 -0.0002120
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4363.0000000 -0.0032917
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56.8100000 -0.2019238
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127900.0000000 0.0000641
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4363.0000000 0.0009932
1236.0000000 0.0036490
403.6000000 0.0120657
145.7000000 0.0313839
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11.1900000 0.3875622
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417.6000000 -0.0015435
98.3300000 -0.0109957
31.0400000 -0.0473146
11.1900000 -0.1110564
4.2490000 -0.1527934
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P 1 1.00
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9.8440000 1.0000000
S 1 1.00
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P 1 1.00
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S 11 1.00
145700.0000000 0.0007819
21840.0000000 0.0029793
4972.0000000 0.0114728
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145700.0000000 -0.0002242
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4972.0000000 -0.0033425
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459.7000000 -0.0399435
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26.4400000 -0.1297272
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145700.0000000 0.0000700
21840.0000000 0.0002668
4972.0000000 0.0010416
1408.0000000 0.0037904
459.7000000 0.0124761
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453.7000000 0.0061759
106.8000000 0.0439690
33.7300000 0.1778638
12.1300000 0.4070852
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453.7000000 -0.0017393
106.8000000 -0.0124412
33.7300000 -0.0524542
12.1300000 -0.1237693
4.5940000 -0.1509115
1.6780000 0.1433727
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S 1 1.00
9.5480000 1.0000000
P 1 1.00
4.3610000 1.0000000
D 1 1.00
11.4590000 1.0000000
S 1 1.00
0.0709000 1.0000000
P 1 1.00
0.0533000 1.0000000
D 1 1.00
0.2400000 1.0000000
****
|