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ecp_vDZP
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ecp_vDZP
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*
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ncore = 2 lmax = 3
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ncore = 2 lmax = 3
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ncore = 2 lmax = 3
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*
*
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ncore = 2 lmax = 3
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ncore = 2 lmax = 3
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ncore = 2 lmax = 1
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*
*
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ncore = 2 lmax = 1
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*
*
13
ncore = 10 lmax = 3
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ncore = 10 lmax = 3
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*
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ncore = 10 lmax = 3
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*
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ncore = 10 lmax = 3
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*
*
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ncore = 10 lmax = 3
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*
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ncore = 10 lmax = 4
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*
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ncore = 10 lmax = 2
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*
*
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ncore = 10 lmax = 2
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*
*
21
ncore = 10 lmax = 3
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ncore = 10 lmax = 3
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*
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ncore = 10 lmax = 3
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*
*
24
ncore = 10 lmax = 3
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*
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ncore = 10 lmax = 3
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*
*
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ncore = 10 lmax = 3
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*
*
27
ncore = 10 lmax = 3
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*
*
28
ncore = 10 lmax = 3
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*
*
29
ncore = 10 lmax = 4
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*
*
30
ncore = 10 lmax = 4
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*
*
31
ncore = 28 lmax = 4
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*
*
32
ncore = 28 lmax = 4
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*
*
33
ncore = 28 lmax = 4
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*
*
34
ncore = 28 lmax = 4
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*
*
35
ncore = 28 lmax = 4
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*
*
36
ncore = 28 lmax = 5
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*
*
37
ncore = 28 lmax = 3
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p-f
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d-f
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*
*
38
ncore = 28 lmax = 3
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p-f
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d-f
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*
*
39
ncore = 28 lmax = 4
g
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p-g
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f-g
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*
*
40
ncore = 28 lmax = 4
g
0.000000 2 1.000000
s-g
150.267591 2 8.200000
18.976216 2 4.089728
p-g
99.622124 2 7.110000
14.168733 2 3.596798
d-g
35.045124 2 5.350000
6.111259 2 2.491821
f-g
-21.093776 2 7.540000
-3.080694 2 3.770000
*
*
41
ncore = 28 lmax = 4
g
0.000000 2 1.000000
s-g
165.179143 2 8.900000
21.992974 2 4.430000
p-g
111.794414 2 7.770000
16.633483 2 3.960000
d-g
38.112249 2 6.050000
8.039167 2 2.840000
f-g
-22.929550 2 8.490000
-3.666310 2 4.250000
*
*
42
ncore = 28 lmax = 4
g
0.000000 2 1.000000
s-g
180.103108 2 9.714594
24.997228 2 4.680500
p-g
123.772752 2 8.142137
19.530228 2 4.625986
d-g
48.375022 2 6.618415
8.892053 2 3.248752
f-g
-24.805177 2 9.450000
-4.153782 2 4.720000
*
*
43
ncore = 28 lmax = 4
g
0.000000 2 1.000000
s-g
195.159166 2 10.422346
28.092603 2 5.036516
p-g
135.284566 2 8.950449
21.806504 2 4.854439
d-g
54.329729 2 6.945697
11.155068 2 3.970585
f-g
-26.562447 2 10.400000
-4.585681 2 5.200000
*
*
44
ncore = 28 lmax = 4
g
0.000000 2 1.000000
s-g
209.822971 2 11.105269
30.654726 2 5.414745
p-g
146.336182 2 9.771271
24.127877 2 5.073991
d-g
67.515897 2 7.671423
9.870104 2 4.136565
f-g
-28.340616 2 11.360000
-4.944629 2 5.680000
*
*
45
ncore = 28 lmax = 4
g
0.000000 2 1.000000
s-g
225.347754 2 11.720000
32.823189 2 5.820000
p-g
158.709412 2 10.420000
26.444100 2 5.450000
d-g
62.758626 2 8.820000
10.978719 2 3.870000
f-g
-30.093456 2 12.310000
-5.218482 2 6.160000
*
*
46
ncore = 28 lmax = 4
g
0.000000 2 1.000000
s-g
240.229040 2 12.430000
35.171943 2 6.170759
p-g
170.417276 2 11.080000
28.472133 2 5.829554
d-g
69.013845 2 9.510000
11.750862 2 4.139781
f-g
-31.929554 2 13.270000
-5.398217 2 6.630000
*
*
47
ncore = 28 lmax = 4
g
0.000000 2 1.000000
s-g
255.139365 2 13.130000
36.866122 2 6.510000
p-g
182.181869 2 11.740000
30.357751 2 6.200000
d-g
73.719261 2 10.210000
12.502117 2 4.380000
f-g
-33.689920 2 14.220000
-5.531120 2 7.110000
*
*
48
ncore = 28 lmax = 4
g
0.000000 2 1.000000
s-g
270.009483 2 13.835869
38.767308 2 6.857270
p-g
193.829629 2 12.404971
31.896525 2 6.567799
d-g
79.193647 2 10.896925
13.230827 2 4.641165
f-g
-35.476626 2 15.184796
-5.617677 2 7.592398
*
*
49
ncore = 46 lmax = 4
g
0.000000 2 1.000000
s-g
29.165219 2 1.435091
-4.190806 2 0.695805
p-g
36.990542 2 1.440832
-3.365820 2 0.701392
d-g
20.000531 2 0.961236
f-g
-6.019092 2 0.884369
*
*
50
ncore = 46 lmax = 4
g
0.000000 2 1.000000
s-g
67.925347 2 1.969725
-7.478546 2 0.972375
p-g
56.602880 2 1.999210
-2.161776 2 0.999042
d-g
2.576336 2 0.500361
f-g
-10.109253 2 1.230880
*
*
51
ncore = 46 lmax = 4
g
0.000000 2 1.000000
s-g
68.427938 2 2.491091
-4.398631 2 1.341575
p-g
63.965469 2 2.143864
-0.578726 2 0.585503
d-g
7.803661 2 0.795401
f-g
-14.517687 2 1.609251
*
*
52
ncore = 46 lmax = 4
g
0.000000 2 1.000000
s-g
50.083805 2 2.923794
1.968140 2 1.152754
p-g
119.820702 2 2.603086
-2.039048 2 0.985448
d-g
37.757214 2 1.435019
f-g
-17.864641 2 1.939270
*
*
53
ncore = 46 lmax = 4
g
0.000000 2 1.000000
s-g
83.113863 2 3.511200
5.201876 2 1.755600
p-g
82.811109 2 2.968800
3.379682 2 1.484400
d-g
10.304277 2 1.906600
7.588032 2 0.953300
f-g
-21.477936 2 2.307500
*
*
54
ncore = 46 lmax = 5
h
0.00000000 2 1.000000
s-h
122.76382934 2 3.940263
8.30885115 2 2.277264
p-h
68.82300437 2 3.028373
3.64674223 2 1.394319
d-h
23.65207854 2 2.122605
3.25844113 2 0.798669
f-h
-47.70319876 2 6.164360
-6.54113991 2 1.542374
g-h
-7.10585060 2 1.847892
*
*
55
ncore = 46 lmax = 3
f
-0.78916699 2 0.93849999
-8.42115784 2 2.31629992
-30.98544312 2 6.00729990
-95.03477478 2 20.37969971
-30.07960320 1 59.32889938
s-f
42.85466766 2 1.38530004
-138.00901794 2 1.63240004
275.99960327 2 2.20580006
-280.45663452 2 3.22149992
199.82038879 2 4.64960003
27.73096657 1 15.15250015
3.76870608 0 19.00049973
p-f
48.66250992 2 1.25950003
-145.70526123 2 1.44169998
264.46368408 2 1.87639999
-279.85159302 2 2.65750003
184.35585022 2 3.63870001
23.30001831 1 10.65320015
5.76792908 0 14.68060017
d-f
34.86072540 2 0.76810002
-106.79302979 2 0.87459999
188.23532104 2 1.10769999
-217.63992310 2 1.48230004
137.74559021 2 1.92019999
34.42418671 1 6.21829987
7.19875193 0 17.38809967
*
*
56
ncore = 46 lmax = 3
f
-0.88013703 2 0.97610003
-10.01861763 2 2.66910005
-35.70346451 2 7.10550022
-114.57715607 2 24.84989929
-30.99500656 1 75.09850311
s-f
52.18550110 2 1.51549995
-166.64633179 2 1.80079997
336.98910522 2 2.46210003
-346.60510254 2 3.64910007
229.66429138 2 5.34859991
20.49417496 1 17.15789986
6.64949989 0 16.02389908
p-f
61.51347351 2 1.35119998
-171.17402649 2 1.55149996
303.61636353 2 2.06870008
-324.12673950 2 3.00740004
210.71342468 2 4.23050022
19.11876488 1 14.21850014
5.84502220 0 13.10439968
d-f
34.92659378 2 0.89740002
-109.23178864 2 1.02090001
196.23254395 2 1.28859997
-224.63766479 2 1.73850000
146.97143555 2 2.28509998
37.01747894 1 7.33769989
7.09744883 0 20.39410019
*
*
57
ncore = 46 lmax = 4
g
0.000000 2 1.000000
s-g
91.932177 2 3.309900
-3.788764 2 1.655000
p-g
63.759486 2 2.836800
-0.647958 2 1.418400
d-g
36.116173 2 2.021300
0.219114 2 1.010700
f-g
-36.010016 2 4.028600
*
*
58
ncore = 46 lmax = 3
f
-15.3487561 1 9.2074793
-5.8432395 1 1.8673012
s-f
-255.5623830 2 1.8937013
307.3139280 2 1.9791486
10.6699017 0 10.7429697
p-f
12.2292109 0 7.7559298
124.9424660 2 1.8156413
-84.5999868 2 1.6716472
d-f
24.9446755 2 1.7064205
10.2861440 0 6.4893374
*
*
59
ncore = 46 lmax = 3
f
-15.4435219 1 9.8297286
-5.8961128 1 1.9807008
s-f
-223.6439820 2 2.1295558
278.1345150 2 2.2274655
12.6210718 0 7.2837196
p-f
12.5256390 0 7.8092804
121.9527820 2 1.9297786
-79.4047512 2 1.7647892
d-f
26.1926652 2 1.7979743
9.8739121 0 6.5480515
*
*
60
ncore = 46 lmax = 3
f
-15.4830044 1 10.4297884
-5.9483337 1 2.0922913
s-f
-219.4708400 2 2.2247856
280.5289280 2 2.3445959
11.7623250 0 11.8579830
p-f
11.4361217 0 9.4430645
120.3353560 2 1.9894908
-75.7819643 2 1.7980545
d-f
27.3830713 2 1.8885505
9.6174105 0 6.6436655
*
*
61
ncore = 46 lmax = 3
f
-15.5867557 1 11.1067084
-6.0120346 1 2.2104479
s-f
-215.5817870 2 2.2736531
277.5340420 2 2.4050295
11.5598012 0 10.7647310
p-f
10.3366646 0 9.8539770
121.4676930 2 2.0762689
-74.8766440 2 1.8649349
d-f
28.4861104 2 1.9779822
9.2809058 0 6.6732942
*
*
62
ncore = 46 lmax = 3
f
-15.6586201 1 11.7581239
-6.0537650 1 2.3280830
s-f
-206.0672660 2 2.3777661
270.3425980 2 2.5247159
11.4449044 0 10.2643898
p-f
10.6951007 0 10.0054236
121.8772280 2 2.2012412
-72.7883903 2 1.9680928