/usr/share/psi/basis/aug-cc-pvtz-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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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 4462 4463 4464 4465 4466 4467 | spherical
!
! cc-pVTZ-DK EMSL Basis Set Exchange Library 5/15/11 5:50 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)
! Y Zr Nb Mo Tc Ru Rh Pd : K.A. Peterson, D. Figgen, M. Dolg, H. Stoll,
! Energy-consistent relativistic pseudopotentials and correlation consistent
! basis sets for the 4d elements Y-Pd, Journal of Chemical Physics 126, 124101 (2007).
!
!
! aug-cc-pVTZ-DK Diffuse EMSL Basis Set Exchange Library 5/15/11 4:28 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)
! Y Zr Nb Mo Tc Ru Rh Pd : K.A. Peterson, D. Figgen, M. Dolg, H. Stoll,
! Energy-consistent relativistic pseudopotentials and correlation consistent
! basis sets for the 4d elements Y-Pd, Journal of Chemical Physics 126, 124101 (2007).
!
!
! merged from cc-pvtz-dk.gbs and diffuse-aug-cc-pvtz-dk.gbs at Wed, 04:21 May 18, 2011
!
****
H 0
S 3 1.00
33.8700000 0.0060773
5.0950000 0.0453176
1.1590000 0.2028364
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 0.0026127
35.1600000 0.0195588
7.9890000 0.0910316
2.2120000 0.2720643
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 0.0001590
898.9000000 0.0010523
205.9000000 0.0053137
59.2400000 0.0209831
19.8700000 0.0664049
7.4060000 0.1658220
2.9300000 0.3150359
1.1890000 0.3934631
0.4798000 0.1908184
S 9 1.00
5988.0000000 -0.0000248
898.9000000 -0.0001652
205.9000000 -0.0008272
59.2400000 -0.0033354
19.8700000 -0.0105312
7.4060000 -0.0281109
2.9300000 -0.0559366
1.1890000 -0.0992549
0.4798000 -0.1121221
S 1 1.00
0.0750900 1.0000000
S 1 1.00
0.0283200 1.0000000
P 3 1.00
3.2660000 0.0086331
0.6511000 0.0475337
0.1696000 0.2097708
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 0.0002897
1030.0000000 0.0018847
234.7000000 0.0095429
66.5600000 0.0380762
21.6900000 0.1200942
7.7340000 0.2822115
2.9160000 0.4273153
1.1300000 0.2661276
0.1101000 -0.0072870
S 9 1.00
6863.0000000 -0.0000529
1030.0000000 -0.0003433
234.7000000 -0.0017537
66.5600000 -0.0070364
21.6900000 -0.0231606
7.7340000 -0.0581609
2.9160000 -0.1145859
1.1300000 -0.1357835
0.1101000 0.5773731
S 1 1.00
0.2577000 1.0000000
S 1 1.00
0.0440900 1.0000000
P 3 1.00
7.4360000 0.0107482
1.5770000 0.0628561
0.4352000 0.2481982
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 0.0006618
820.9000000 0.0044078
186.8000000 0.0221381
52.8300000 0.0846659
17.0800000 0.2387201
5.9990000 0.4349692
2.2080000 0.3416948
0.2415000 -0.0095262
S 8 1.00
5473.0000000 -0.0001338
820.9000000 -0.0008927
186.8000000 -0.0045253
52.8300000 -0.0177437
17.0800000 -0.0537048
5.9990000 -0.1190598
2.2080000 -0.1656727
0.2415000 0.5959798
S 1 1.00
0.5879000 1.0000000
S 1 1.00
0.0861000 1.0000000
P 3 1.00
12.0500000 0.0131399
2.6130000 0.0799035
0.7475000 0.2772102
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 0.0006772
1235.0000000 0.0042785
280.8000000 0.0213576
79.2700000 0.0821858
25.5900000 0.2350715
8.9970000 0.4342613
3.3190000 0.3457333
0.3643000 -0.0089547
S 8 1.00
8236.0000000 -0.0001445
1235.0000000 -0.0009156
280.8000000 -0.0046031
79.2700000 -0.0182284
25.5900000 -0.0558690
8.9970000 -0.1269889
3.3190000 -0.1701050
0.3643000 0.5986760
S 1 1.00
0.9059000 1.0000000
S 1 1.00
0.1285000 1.0000000
P 3 1.00
18.7100000 0.0140738
4.1330000 0.0869016
1.2000000 0.2902016
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 0.0007127
1712.0000000 0.0042813
389.3000000 0.0211421
110.0000000 0.0811887
35.5700000 0.2334368
12.5400000 0.4333154
4.6440000 0.3469116
0.5118000 -0.0084838
S 8 1.00
11420.0000000 -0.0001573
1712.0000000 -0.0009485
389.3000000 -0.0047127
110.0000000 -0.0186658
35.5700000 -0.0575021
12.5400000 -0.1322177
4.6440000 -0.1721464
0.5118000 0.5999371
S 1 1.00
1.2930000 1.0000000
S 1 1.00
0.1787000 1.0000000
P 3 1.00
26.6300000 0.0147368
5.9480000 0.0918329
1.7420000 0.2986885
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 0.0007428
2299.0000000 0.0042405
522.4000000 0.0207194
147.3000000 0.0797931
47.5500000 0.2311816
16.7600000 0.4328845
6.2070000 0.3495073
0.6882000 -0.0081229
S 8 1.00
15330.0000000 -0.0001688
2299.0000000 -0.0009679
522.4000000 -0.0047549
147.3000000 -0.0189126
47.5500000 -0.0586914
16.7600000 -0.1366626
6.2070000 -0.1752353
0.6882000 0.6033925
S 1 1.00
1.7520000 1.0000000
S 1 1.00
0.2384000 1.0000000
P 3 1.00
34.4600000 0.0160267
7.7490000 0.0998490
2.2800000 0.3105086
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 0.0007913
2923.0000000 0.0043210
664.5000000 0.0208039
187.5000000 0.0797933
60.6200000 0.2310785
21.4200000 0.4325780
7.9500000 0.3489945
0.8815000 -0.0078525
S 8 1.00
19500.0000000 -0.0001835
2923.0000000 -0.0010071
664.5000000 -0.0048719
187.5000000 -0.0193323
60.6200000 -0.0599582
21.4200000 -0.1402744
7.9500000 -0.1761052
0.8815000 0.6049737
S 1 1.00
2.2570000 1.0000000
S 1 1.00
0.3041000 1.0000000
P 3 1.00
43.8800000 0.0168000
9.9260000 0.1046299
2.9300000 0.3172873
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 0.0008358
3650.0000000 0.0043745
829.6000000 0.0207423
234.0000000 0.0793936
75.6100000 0.2304832
26.7300000 0.4323621
9.9270000 0.3494274
1.1020000 -0.0075967
S 8 1.00
24350.0000000 -0.0001967
3650.0000000 -0.0010354
829.6000000 -0.0049308
234.0000000 -0.0195454
75.6100000 -0.0607585
26.7300000 -0.1428460
9.9270000 -0.1768425
1.1020000 0.6057343
S 1 1.00
2.8360000 1.0000000
S 1 1.00
0.3782000 1.0000000
P 3 1.00
54.7000000 0.0173278
12.4300000 0.1078707
3.6790000 0.3217252
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 0.0000890
63340.0000000 0.0003055
14410.0000000 0.0010495
4077.0000000 0.0035692
1328.0000000 0.0118412
478.6000000 0.0361339
186.2000000 0.0969663
76.9200000 0.2144124
33.3200000 0.3483759
15.0000000 0.3233780
6.8690000 0.1120091
2.6830000 0.0070223
1.1090000 0.0005966
0.0601500 -0.0000050
S 14 1.00
423000.0000000 -0.0000218
63340.0000000 -0.0000749
14410.0000000 -0.0002571
4077.0000000 -0.0008795
1328.0000000 -0.0029209
478.6000000 -0.0091129
186.2000000 -0.0251502
76.9200000 -0.0610296
33.3200000 -0.1167017
15.0000000 -0.1621266
6.8690000 -0.0422846
2.6830000 0.3395466
1.1090000 0.5607534
0.0601500 0.0040000
S 14 1.00
423000.0000000 0.0000033
63340.0000000 0.0000113
14410.0000000 0.0000387
4077.0000000 0.0001320
1328.0000000 0.0004406
478.6000000 0.0013683
186.2000000 0.0038100
76.9200000 0.0092122
33.3200000 0.0180161
15.0000000 0.0251437
6.8690000 0.0072823
2.6830000 -0.0616094
1.1090000 -0.1163041
0.0601500 0.6290489
S 1 1.00
0.4540000 1.0000000
S 1 1.00
0.0238200 1.0000000
P 8 1.00
243.3000000 0.0023360
57.3900000 0.0175708
18.1000000 0.0776875
6.5750000 0.2192534
2.5210000 0.3784065
0.9607000 0.3946998
0.3512000 0.1604432
0.0982700 0.0023645
P 8 1.00
243.3000000 -0.0002316
57.3900000 -0.0017602
18.1000000 -0.0077836
6.5750000 -0.0225358
2.5210000 -0.0384212
0.9607000 -0.0450032
0.3512000 -0.0191964
0.0982700 0.1827235
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 0.0002422
24710.0000000 0.0009215
5628.0000000 0.0035555
1596.0000000 0.0131266
521.0000000 0.0438767
188.0000000 0.1242674
73.0100000 0.2754606
29.9000000 0.4008546
12.5400000 0.2632257
4.3060000 0.0330029
1.8260000 -0.0043711
0.7417000 0.0020420
0.0761200 0.0007009
S 13 1.00
164900.0000000 -0.0000614
24710.0000000 -0.0002342
5628.0000000 -0.0009030
1596.0000000 -0.0033736
521.0000000 -0.0114009
188.0000000 -0.0341221
73.0100000 -0.0831202
29.9000000 -0.1595571
12.5400000 -0.1513356
4.3060000 0.1935020
1.8260000 0.5798608
0.7417000 0.3696639
0.0761200 -0.0115917
S 13 1.00
164900.0000000 0.0000118
24710.0000000 0.0000451
5628.0000000 0.0001742
1596.0000000 0.0006501
521.0000000 0.0022034
188.0000000 0.0066013
73.0100000 0.0162441
29.9000000 0.0316427
12.5400000 0.0312732
4.3060000 -0.0444516
1.8260000 -0.1516479
0.7417000 -0.2163940
0.0761200 0.5453010
S 1 1.00
0.1457000 1.0000000
S 1 1.00
0.0331000 1.0000000
P 8 1.00
316.9000000 0.0021856
74.8600000 0.0164985
23.7200000 0.0742262
8.6690000 0.2145337
3.3630000 0.3820475
1.3100000 0.3978887
0.4911000 0.1528155
0.2364000 -0.0043175
P 8 1.00
316.9000000 -0.0003462
74.8600000 -0.0026128
23.7200000 -0.0119341
8.6690000 -0.0349344
3.3630000 -0.0637955
1.3100000 -0.0700523
0.4911000 -0.0382229
0.2364000 0.1775221
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 0.0002486
30780.0000000 0.0009183
7006.0000000 0.0034388
1985.0000000 0.0124309
649.1000000 0.0411372
235.0000000 0.1165198
91.6200000 0.2617217
37.6700000 0.3953985
15.9100000 0.2827977
5.8500000 0.0440595
2.5420000 -0.0048440
1.0570000 0.0025850
0.1455000 0.0007132
S 13 1.00
205500.0000000 -0.0000649
30780.0000000 -0.0002401
7006.0000000 -0.0009000
1985.0000000 -0.0032826
649.1000000 -0.0110170
235.0000000 -0.0327430
91.6200000 -0.0809702
37.6700000 -0.1571116
15.9100000 -0.1667395
5.8500000 0.1299949
2.5420000 0.5619410
1.0570000 0.4337633
0.1455000 -0.0111008
S 13 1.00
205500.0000000 0.0000150
30780.0000000 0.0000554
7006.0000000 0.0002080
1985.0000000 0.0007579
649.1000000 0.0025517
235.0000000 0.0075909
91.6200000 0.0189792
37.6700000 0.0373779
15.9100000 0.0415027
5.8500000 -0.0362454
2.5420000 -0.1759455
1.0570000 -0.2747958
0.1455000 0.6521109
S 1 1.00
0.2931000 1.0000000
S 1 1.00
0.0565000 1.0000000
P 7 1.00
444.4000000 0.0017470
105.1000000 0.0133061
33.4700000 0.0616623
12.3300000 0.1882350
4.8690000 0.3604280
1.9610000 0.4080722
0.1888000 0.0097994
P 7 1.00
444.4000000 -0.0003076
105.1000000 -0.0024646
33.4700000 -0.0109375
12.3300000 -0.0364711
4.8690000 -0.0640394
1.9610000 -0.0970652
0.1888000 0.5027104
P 1 1.00
0.7834000 1.0000000
P 1 1.00
0.0555700 1.0000000
D 1 1.00
0.1090000 1.0000000
D 1 1.00
0.3330000 1.0000000
F 1 1.00
0.2440000 1.0000000
S 1 1.00
0.0221000 1.0000000
P 1 1.00
0.0146000 1.0000000
D 1 1.00
0.0356000 1.0000000
F 1 1.00
0.0858000 1.0000000
****
Si 0
S 13 1.00
254900.0000000 0.0002529
38190.0000000 0.0009090
8690.0000000 0.0033025
2462.0000000 0.0116759
804.8000000 0.0383795
291.3000000 0.1092047
113.6000000 0.2490127
46.7500000 0.3899473
19.8200000 0.2998830
7.7080000 0.0553498
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S 19 1.00
3321857.0000000 0.0000140
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32063.3300000 0.0003080
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3321857.0000000 -0.0000030
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113202.7000000 -0.0000270
32063.3300000 -0.0000720
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3321857.0000000 -0.0000060
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113202.7000000 -0.0000510
32063.3300000 -0.0001410
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3321857.0000000 -0.0000100
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1020.5880000 0.0025820
390.4407000 0.0103900
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1.3555500 -0.3129250
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Cr 0
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S 19 1.00
6177194.0000000 0.0000100
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59620.0500000 0.0002000
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2.3436850 0.2838030
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S 19 1.00
6177194.0000000 -0.0000020
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S 19 1.00
6177194.0000000 0.0000040
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S 19 1.00
6177194.0000000 -0.0000070
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14454.2000000 0.0001150
3421.6760000 0.0005600
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14454.2000000 0.0000120
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89.4745000 -0.0041240
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3.8211800 -0.2719580
1.5716900 -0.3162730
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D 7 1.00
89.4745000 0.0059530
26.3368000 0.0422270
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1.5716900 0.1544870
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****
Mn 0
S 19 1.00
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3960805.0000000 -0.0000650
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S 19 1.00
3960805.0000000 0.0000160
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4501.7430000 0.0023910
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3.0123740 0.1409020
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S 19 1.00
3960805.0000000 -0.0000040
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38230.6700000 -0.0000750
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316.3678000 -0.0078710
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****
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S 19 1.00
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D 7 1.00
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****
Ni 0
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5045991.0000000 -0.0000040
755614.2000000 -0.0000110
171956.8000000 -0.0000310
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5045991.0000000 -0.0000080
755614.2000000 -0.0000230
171956.8000000 -0.0000620
48704.7900000 -0.0001630
15888.4100000 -0.0004080
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21027.9200000 0.0001350
4977.5600000 0.0005920
1616.7400000 0.0026560
618.6718000 0.0103370
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21027.9200000 -0.0000480
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262.5183000 -0.0127070
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21027.9200000 0.0000100
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262.5183000 0.0052820
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2.6141700 -0.2967270
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142.5904000 0.0050760
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1.1744600 1.0000000
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Cu 0
S 19 1.00
5430321.0000000 0.0001580
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52414.6600000 0.0031200
17098.6800000 0.0079120
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5430321.0000000 -0.0000890
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S 19 1.00
5430321.0000000 0.0000200
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185054.4000000 0.0001560
52414.6600000 0.0003990
17098.6800000 0.0010190
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S 19 1.00
5430321.0000000 -0.0000040
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185054.4000000 -0.0000320
52414.6600000 -0.0000820
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5430321.0000000 -0.0000080
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185054.4000000 -0.0000590
52414.6600000 -0.0001520
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1.9858140 -0.7988610
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5430321.0000000 -0.0000150
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185054.4000000 -0.0001200
52414.6600000 -0.0003110
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22760.5700000 0.0001410
5387.6790000 0.0006050
1749.9450000 0.0026840
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22760.5700000 -0.0000510
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22760.5700000 0.0000100
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1749.9450000 0.0001900
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P 15 1.00
22760.5700000 0.0000190
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1749.9450000 0.0003680
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284.1948000 0.0048660
129.6077000 0.0141210
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22760.5700000 0.0000390
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1749.9450000 0.0007550
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284.1948000 0.0100480
129.6077000 0.0271150
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177.6850000 0.0027090
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19.4769000 0.0836260
8.0014600 0.2129230
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177.6850000 -0.0033770
52.5404000 -0.0258190
19.4769000 -0.1072400
8.0014600 -0.2805410
3.3989200 -0.3487320
1.4053800 0.0216090
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D 7 1.00
177.6850000 0.0041660
52.5404000 0.0328750
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8.0014600 0.3890960
3.3989200 0.1757660
1.4053800 -0.6834990
0.5453300 -0.2673480
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0.1881100 1.0000000
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0.0648900 1.0000000
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0.4516500 1.0000000
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1.4055600 1.0000000
****
Zn 0
S 19 1.00
5820021.0000000 0.0001810
871523.4000000 0.0005170
198335.0000000 0.0013980
56176.3100000 0.0035270
18325.8200000 0.0088750
6614.9550000 0.0224190
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1068.8490000 0.1290790
465.1045000 0.2514150
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S 19 1.00
5820021.0000000 -0.0000570
871523.4000000 -0.0001630
198335.0000000 -0.0004420
56176.3100000 -0.0011190
18325.8200000 -0.0028350
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97.6162900 -0.1868340
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2.1328210 -0.0016950
0.9296970 0.0018290
0.1921470 -0.0003330
0.0875950 0.0002590
S 19 1.00
5820021.0000000 0.0000220
871523.4000000 0.0000620
198335.0000000 0.0001680
56176.3100000 0.0004250
18325.8200000 0.0010750
6614.9550000 0.0027590
2579.1990000 0.0070580
1068.8490000 0.0173590
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210.4130000 0.0698660
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44.3802000 -0.0304770
21.4230800 -0.3364460
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4.5536450 0.1925050
2.1328210 0.7303950
0.9296970 0.3557030
0.1921470 0.0116980
0.0875950 -0.0051350
S 19 1.00
5820021.0000000 0.0000040
871523.4000000 0.0000130
198335.0000000 0.0000340
56176.3100000 0.0000860
18325.8200000 0.0002180
6614.9550000 0.0005590
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1068.8490000 0.0035270
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21.4230800 -0.0737340
10.3089100 -0.0999900
4.5536450 0.0503190
2.1328210 0.2265840
0.9296970 0.2085750
0.1921470 -0.3426590
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S 19 1.00
5820021.0000000 -0.0000120
871523.4000000 -0.0000340
198335.0000000 -0.0000920
56176.3100000 -0.0002360
18325.8200000 -0.0005790
6614.9550000 -0.0015670
2579.1990000 -0.0037110
1068.8490000 -0.0101370
465.1045000 -0.0194410
210.4130000 -0.0435090
97.6162900 -0.0328970
44.3802000 -0.0116540
21.4230800 0.2749530
10.3089100 0.1925200
4.5536450 -0.0335680
2.1328210 -1.3737440
0.9296970 0.8944720
0.1921470 1.6527400
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S 19 1.00
5820021.0000000 0.0000170
871523.4000000 0.0000490
198335.0000000 0.0001340
56176.3100000 0.0003390
18325.8200000 0.0008570
6614.9550000 0.0022090
2579.1990000 0.0056230
1068.8490000 0.0139690
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21.4230800 -0.3330400
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2.1328210 1.4209710
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0.1921470 2.1871820
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S 1 1.00
0.0377020 1.0000000
P 15 1.00
24411.9800000 0.0001480
5778.5180000 0.0006240
1876.8620000 0.0027340
718.2361000 0.0104840
304.8327000 0.0350530
139.0453000 0.0973300
66.8041700 0.2119030
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P 15 1.00
24411.9800000 -0.0000560
5778.5180000 -0.0002340
1876.8620000 -0.0010300
718.2361000 -0.0039780
304.8327000 -0.0134720
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2.1165230 0.4523900
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P 15 1.00
24411.9800000 0.0000100
5778.5180000 0.0000430
1876.8620000 0.0001900
718.2361000 0.0007360
304.8327000 0.0024840
139.0453000 0.0071540
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2.1165230 -0.1062960
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0.1338850 0.5603730
P 15 1.00
24411.9800000 0.0000180
5778.5180000 0.0000750
1876.8620000 0.0003250
718.2361000 0.0012800
304.8327000 0.0042430
139.0453000 0.0124460
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P 15 1.00
24411.9800000 0.0000410
5778.5180000 0.0001670
1876.8620000 0.0007710
718.2361000 0.0028180
304.8327000 0.0101770
139.0453000 0.0271970
66.8041700 0.0671150
33.2069900 0.1011510
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8.6962290 -0.0879950
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2.1165230 -0.4709370
0.9953870 0.9185580
0.3756390 0.5839990
0.1338850 -0.8293170
P 1 1.00
0.0460230 1.0000000
D 7 1.00
210.9473000 0.0023530
62.3915100 0.0183840
23.2648200 0.0762730
9.6233420 0.2008410
4.1394180 0.3289980
1.7440790 0.3618560
0.6953250 0.2736090
D 7 1.00
210.9473000 0.0032890
62.3915100 0.0258270
23.2648200 0.1099330
9.6233420 0.3017170
4.1394180 0.3873400
1.7440790 -0.0503910
0.6953250 -0.5385100
D 7 1.00
210.9473000 0.0037910
62.3915100 0.0316320
23.2648200 0.1315250
9.6233420 0.4230030
4.1394180 0.1330790
1.7440790 -0.7721180
0.6953250 -0.1077820
D 1 1.00
0.2487240 1.0000000
F 1 1.00
5.7344000 1.0000000
F 1 1.00
1.4615000 1.0000000
G 1 1.00
4.0243000 1.0000000
S 1 1.00
0.0162300 1.0000000
P 1 1.00
0.0158200 1.0000000
D 1 1.00
0.0889700 1.0000000
F 1 1.00
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63288.2910000 0.0034763
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8050.1674000 0.0000415
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7447966.8000000 0.0000224
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6979.5982000 0.0000691
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8482339.6000000 0.0000227
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7423.8614000 -0.0003685
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P 11 1.00
7423.8614000 0.0000819
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570.2291600 0.0021404
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Se 0
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S 18 1.00
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****
Kr 0
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21.1770750 -0.0012597
10.4267520 0.0005951
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2.1176030 0.0001107
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11718113.0000000 -0.0000603
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399281.3200000 -0.0004370
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36885.9250000 -0.0024984
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21.1770750 0.5793500
10.4267520 0.2222311
4.5850080 0.0139542
2.1176030 0.0007200
0.3492250 -0.0000005
S 18 1.00
11718113.0000000 0.0000243
1754604.4000000 0.0000673
399281.3200000 0.0001760
113084.5700000 0.0004231
36885.9250000 0.0010080
13312.2090000 0.0023954
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21.1770750 -0.5102973
10.4267520 -0.1428905
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S 18 1.00
11718113.0000000 -0.0000077
1754604.4000000 -0.0000215
399281.3200000 -0.0000562
113084.5700000 -0.0001351
36885.9250000 -0.0003218
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S 1 1.00
0.7070570 1.0000000
S 1 1.00
0.1448210 1.0000000
P 11 1.00
9366.3090000 0.0009707
2219.5543000 0.0050077
719.4528800 0.0230161
273.4644600 0.0825571
114.7522500 0.2195384
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10.8754840 0.1130359
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P 11 1.00
9366.3090000 -0.0003975
2219.5543000 -0.0020639
719.4528800 -0.0095757
273.4644600 -0.0353013
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10.8754840 0.1887147
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P 11 1.00
9366.3090000 0.0001077
2219.5543000 0.0005622
719.4528800 0.0025964
273.4644600 0.0096746
114.7522500 0.0267680
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P 1 1.00
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P 1 1.00
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446.1613300 0.0015646
133.9647700 0.0125414
51.3459070 0.0567199
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D 1 1.00
0.8084090 1.0000000
D 1 1.00
0.3006000 1.0000000
F 1 1.00
0.6622000 1.0000000
S 1 1.00
0.0519850 1.0000000
P 1 1.00
0.0400330 1.0000000
D 1 1.00
0.1257000 1.0000000
F 1 1.00
0.3280000 1.0000000
****
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