Density Functional Theory calculations at the University of Texas al El Paso
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Basis sets
Note that the basis set used currently are updated when PBE functional came out.
If you are interesting in using NRLMOL basis set send an email. The following basis sets are supplementary information to the publication:
"Optimization of Gaussian basis sets for density functional calculations"
by Dirk Porezag and Mark R. Pederson, Physical Review A 60, 2840 (1999).
It contains the basis set data for the DFO-1 and DFO-2 gaussian basis sets
presented in this paper. The gaussian exponents and coefficients
are given for the elements H, B-F, Al, Si, Mn, and Cu.
Custom basis sets may be constructed by using the basis set optimizer
"basopt" which is available at no charge on the WWW.
The table format for each element and basis set is as follows:
* a block containing all exponents
* for each contracted gaussian orbital a block containing the
corresponding contraction coefficients (many of them are zero)
The contraction coefficients c(l,i,alp) are defined in terms of normalized
gaussian functions:
________________________
--- _| l 3/2
Phi(r)= \ c(l,i,alp) * | (4*alp) /2*alp\ l 2
/ | --------- * (------ ) * r * exp(-alp*r )
--- | (2*l+1)!! \ pi /
alp
H DFO-1
--------
exp 1.21244e+01 1.83400e+00 4.07249e-01 1.05008e-01
s 2.11806e-02 1.47390e-01 4.79326e-01 5.00179e-01
s 0.00000e+00 0.00000e+00 2.76879e-01 7.80805e-01
p 0.00000e+00 5.27330e-01 6.17760e-01 0.00000e+00
H DFO-2
--------
exp 9.15598e+01 1.24265e+01 2.67840e+00 7.29575e-01 2.24540e-01
7.30646e-02
s 1.81139e-03 1.57945e-02 8.25452e-02 2.72596e-01 4.99110e-01
2.84467e-01
s 0.00000e+00 0.00000e+00 0.00000e+00 1.29512e-01 8.95519e-01
0.00000e+00
s 0.00000e+00 0.00000e+00 0.00000e+00 0.00000e+00 0.00000e+00
1.00000e+00
p 0.00000e+00 0.00000e+00 3.41492e-01 7.54500e-01 0.00000e+00
0.00000e+00
p 0.00000e+00 0.00000e+00 0.00000e+00 0.00000e+00 1.00000e+00
0.00000e+00
p 0.00000e+00 0.00000e+00 0.00000e+00 0.00000e+00 0.00000e+00
1.00000e-00
B DFO-1
--------
exp 2.62097e+03 3.91702e+02 8.88803e+01 2.49990e+01 7.91462e+00
2.67626e+00 8.35835e-01 2.69347e-01 8.37023e-02
s 1.37440e-03 1.06064e-02 5.28470e-02 1.84435e-01 4.09840e-01
4.26452e-01 7.79459e-02 0.00000e+00 0.00000e+00
s 0.00000e+00 0.00000e+00 0.00000e+00 0.00000e+00 -1.96662e-02
-8.24322e-02 4.21332e-02 6.39378e-01 4.18211e-01
s 0.00000e+00 0.00000e+00 0.00000e+00 0.00000e+00 0.00000e+00
0.00000e+00 0.00000e+00 2.21068e-01 8.17135e-01
p 0.00000e+00 0.00000e+00 0.00000e+00 0.00000e+00 2.09920e-02
6.97155e-02 2.57678e-01 4.65510e-01 4.23021e-01
p 0.00000e+00 0.00000e+00 0.00000e+00 0.00000e+00 0.00000e+00
0.00000e+00 0.00000e+00 2.15264e-01 8.43425e-01
d 0.00000e+00 0.00000e+00 0.00000e+00 0.00000e+00 0.00000e+00
0.00000e+00 5.30334e-01 5.91970e-01 0.00000e+00
B DFO-2
--------
exp 2.18389e+04 2.90372e+03 6.20028e+02 1.68945e+02 5.37018e+01
1.89370e+01 7.12473e+00 2.79191e+00 1.09098e+00 4.10622e-01
1.51868e-01 5.47076e-02
s 1.03563e-04 9.25750e-04 5.15542e-03 2.20860e-02 7.55719e-02
1.99185e-01 3.71975e-01 3.75261e-01 1.10944e-01 0.00000e+00
0.00000e+00 0.00000e+00
s 0.00000e+00 0.00000e+00 0.00000e+00 0.00000e+00 0.00000e+00
-4.52892e-03 -2.13642e-02 -7.09348e-02 -3.00829e-02 3.70170e-01
5.92096e-01 1.56923e-01
s 0.00000e+00 0.00000e+00 0.00000e+00 0.00000e+00 0.00000e+00
0.00000e+00 0.00000e+00 0.00000e+00 0.00000e+00 0.00000e+00
1.00000e-00 0.00000e+00
s 0.00000e+00 0.00000e+00 0.00000e+00 0.00000e+00 0.00000e+00
0.00000e+00 0.00000e+00 0.00000e+00 0.00000e+00 0.00000e+00
0.00000e+00 1.00000e+00
p 0.00000e+00 0.00000e+00 0.00000e+00 0.00000e+00 0.00000e+00
5.17157e-03 1.70494e-02 5.65159e-02 1.66946e-01 3.51697e-01
4.27983e-01 2.28000e-01
p 0.00000e+00 0.00000e+00 0.00000e+00 0.00000e+00 0.00000e+00
0.00000e+00 0.00000e+00 0.00000e+00 0.00000e+00 6.83680e-02
9.48162e-01 0.00000e+00
p 0.00000e+00 0.00000e+00 0.00000e+00 0.00000e+00 0.00000e+00
0.00000e+00 0.00000e+00 0.00000e+00 0.00000e+00 0.00000e+00
0.00000e+00 1.00000e+00
d 0.00000e+00 0.00000e+00 0.00000e+00 0.00000e+00 0.00000e+00
0.00000e+00 0.00000e+00 0.00000e+00 3.26344e-01 7.51836e-01
0.00000e+00 0.00000e+00
d 0.00000e+00 0.00000e+00 0.00000e+00 0.00000e+00 0.00000e+00
0.00000e+00 0.00000e+00 0.00000e+00 0.00000e+00 0.00000e+00
1.00000e+00 0.00000e+00
d 0.00000e+00 0.00000e+00 0.00000e+00 0.00000e+00 0.00000e+00
0.00000e+00 0.00000e+00 0.00000e+00 0.00000e+00 0.00000e+00
0.00000e+00 1.00000e+00
C DFO-1
--------
exp 3.59394e+03 5.39393e+02 1.22762e+02 3.46142e+01 1.10234e+01
3.76229e+00 1.19142e+00 3.85119e-01 1.18099e-01
s 1.47695e-03 1.13180e-02 5.62053e-02 1.93981e-01 4.23478e-01
4.09453e-01 6.50958e-02 0.00000e+00 0.00000e+00
s 0.00000e+00 0.00000e+00 0.00000e+00 0.00000e+00 -2.31647e-02
-8.81227e-02 8.45585e-02 6.49620e-01 3.80015e-01
s 0.00000e+00 0.00000e+00 0.00000e+00 0.00000e+00 0.00000e+00
0.00000e+00 0.00000e+00 1.91204e-01 8.43619e-01
p 0.00000e+00 0.00000e+00 0.00000e+00 4.26313e-03 2.03748e-02
9.12073e-02 2.93096e-01 4.75400e-01 3.65910e-01
p 0.00000e+00 0.00000e+00 0.00000e+00 0.00000e+00 0.00000e+00
0.00000e+00 0.00000e+00 2.58732e-01 8.09858e-01
d 0.00000e+00 0.00000e+00 0.00000e+00 0.00000e+00 0.00000e+00
0.00000e+00 4.73737e-01 6.45040e-01 0.00000e+00
C DFO-2
--------
exp 2.14204e+04 3.17667e+03 7.20640e+02 2.04134e+02 6.66769e+01
2.39898e+01 9.21090e+00 3.66712e+00 1.44010e+00 5.58008e-01
2.09561e-01 7.55708e-02
s 1.60673e-04 1.25838e-03 6.56844e-03 2.68376e-02 8.83168e-02
2.22578e-01 3.87895e-01 3.46882e-01 7.89210e-02 0.00000e+00
0.00000e+00 0.00000e+00
s 0.00000e+00 0.00000e+00 0.00000e+00 0.00000e+00 0.00000e+00
-6.20383e-03 -2.67434e-02 -8.13986e-02 1.69861e-02 4.17414e-01
5.46279e-01 1.30956e-01
s 0.00000e+00 0.00000e+00 0.00000e+00 0.00000e+00 0.00000e+00
0.00000e+00 0.00000e+00 0.00000e+00 0.00000e+00 0.00000e+00
1.00000e+00 0.00000e+00
s 0.00000e+00 0.00000e+00 0.00000e+00 0.00000e+00 0.00000e+00
0.00000e+00 0.00000e+00 0.00000e+00 0.00000e+00 0.00000e+00
0.00000e+00 1.00000e+00
p 0.00000e+00 0.00000e+00 0.00000e+00 0.00000e+00 1.23923e-03
5.94367e-03 2.34535e-02 7.58484e-02 2.09084e-01 3.69690e-01
3.97006e-01 1.79899e-01
p 0.00000e+00 0.00000e+00 0.00000e+00 0.00000e+00 0.00000e+00
0.00000e+00 0.00000e+00 0.00000e+00 0.00000e+00 4.81500e-02
9.63408e-01 0.00000e+00
p 0.00000e+00 0.00000e+00 0.00000e+00 0.00000e+00 0.00000e+00
0.00000e+00 0.00000e+00 0.00000e+00 0.00000e+00 0.00000e+00
0.00000e+00 1.00000e+00
d 0.00000e+00 0.00000e+00 0.00000e+00 0.00000e+00 0.00000e+00
0.00000e+00 0.00000e+00 0.00000e+00 3.47209e-01 7.29823e-01
0.00000e+00 0.00000e+00
d 0.00000e+00 0.00000e+00 0.00000e+00 0.00000e+00 0.00000e+00
0.00000e+00 0.00000e+00 0.00000e+00 0.00000e+00 0.00000e+00
1.00000e+00 0.00000e+00
d 0.00000e+00 0.00000e+00 0.00000e+00 0.00000e+00 0.00000e+00
0.00000e+00 0.00000e+00 0.00000e+00 0.00000e+00 0.00000e+00
0.00000e+00 1.00000e+00
N DFO-1
--------
exp 8.85728e+03 1.32537e+03 3.01082e+02 8.50479e+01 2.74340e+01
9.63597e+00 3.53470e+00 1.23949e+00 4.22588e-01 1.36438e-01
s 7.11104e-04 5.49499e-03 2.80601e-02 1.06598e-01 2.86965e-01
4.55376e-01 2.60749e-01 1.29990e-02 0.00000e+00 0.00000e+00
s 0.00000e+00 0.00000e+00 0.00000e+00 0.00000e+00 0.00000e+00
-4.83138e-02 -7.43682e-02 2.35917e-01 6.34512e-01 2.66535e-01
s 0.00000e+00 0.00000e+00 0.00000e+00 0.00000e+00 0.00000e+00
0.00000e+00 0.00000e+00 0.00000e+00 3.35486e-01 7.12063e-01
p 0.00000e+00 0.00000e+00 0.00000e+00 1.58687e-03 9.79910e-03
3.94903e-02 1.42877e-01 3.47322e-01 4.48447e-01 2.73419e-01
p 0.00000e+00 0.00000e+00 0.00000e+00 0.00000e+00 0.00000e+00
0.00000e+00 0.00000e+00 0.00000e+00 3.76801e-01 7.03748e-01
d 0.00000e+00 0.00000e+00 0.00000e+00 0.00000e+00 0.00000e+00
0.00000e+00 0.00000e+00 6.32144e-01 4.77659e-01 0.00000e+00
N DFO-2
--------
exp 3.70601e+04 5.88906e+03 1.40238e+03 4.10370e+02 1.37338e+02
5.05355e+01 1.98647e+01 8.20345e+00 3.47651e+00 1.45647e+00
5.95043e-01 2.36294e-01 8.89669e-02
s 1.16757e-04 8.33562e-04 4.13836e-03 1.65191e-02 5.48874e-02
1.48085e-01 3.02408e-01 3.90057e-01 2.18628e-01 2.18389e-02
0.00000e+00 0.00000e+00 0.00000e+00
s 0.00000e+00 0.00000e+00 0.00000e+00 0.00000e+00 0.00000e+00
-2.73868e-03 -1.47536e-02 -5.07651e-02 -7.46933e-02 1.41254e-01
4.75418e-01 4.41972e-01 8.25799e-02
s 0.00000e+00 0.00000e+00 0.00000e+00 0.00000e+00 0.00000e+00
0.00000e+00 0.00000e+00 0.00000e+00 0.00000e+00 0.00000e+00
0.00000e+00 1.00000e+00 0.00000e+00
s 0.00000e+00 0.00000e+00 0.00000e+00 0.00000e+00 0.00000e+00
0.00000e+00 0.00000e+00 0.00000e+00 0.00000e+00 0.00000e+00
0.00000e+00 0.00000e+00 1.00000e+00
p 0.00000e+00 0.00000e+00 0.00000e+00 0.00000e+00 6.64728e-04
3.09107e-03 1.31783e-02 4.25021e-02 1.21352e-01 2.63707e-01
3.70846e-01 3.30471e-01 1.23645e-01
p 0.00000e+00 0.00000e+00 0.00000e+00 0.00000e+00 0.00000e+00
0.00000e+00 0.00000e+00 0.00000e+00 0.00000e+00 0.00000e+00
1.71150e-01 8.61801e-01 0.00000e+00
p 0.00000e+00 0.00000e+00 0.00000e+00 0.00000e+00 0.00000e+00
0.00000e+00 0.00000e+00 0.00000e+00 0.00000e+00 0.00000e+00
0.00000e+00 0.00000e+00 1.00000e+00
d 0.00000e+00 0.00000e+00 0.00000e+00 0.00000e+00 0.00000e+00
0.00000e+00 0.00000e+00 0.00000e+00 0.00000e+00 5.91492e-01
4.88474e-01 0.00000e+00 0.00000e+00
d 0.00000e+00 0.00000e+00 0.00000e+00 0.00000e+00 0.00000e+00
0.00000e+00 0.00000e+00 0.00000e+00 0.00000e+00 0.00000e+00
0.00000e+00 1.00000e-00 0.00000e+00
d 0.00000e+00 0.00000e+00 0.00000e+00 0.00000e+00 0.00000e+00
0.00000e+00 0.00000e+00 0.00000e+00 0.00000e+00 0.00000e+00
0.00000e+00 0.00000e+00 1.00000e+00
O DFO-1
--------
exp 1.02460e+04 1.53488e+03 3.49020e+02 9.86639e+01 3.18128e+01
1.11509e+01 4.04348e+00 1.43659e+00 4.87736e-01 1.54512e-01
s 8.33924e-04 6.43689e-03 3.27535e-02 1.22335e-01 3.17916e-01
4.62148e-01 2.12449e-01 0.00000e+00 0.00000e+00 0.00000e+00
s 0.00000e+00 0.00000e+00 0.00000e+00 0.00000e+00 -1.17502e-02
-5.93812e-02 -6.67767e-02 3.27730e-01 6.23971e-01 1.91331e-01
s 0.00000e+00 0.00000e+00 0.00000e+00 0.00000e+00 0.00000e+00
0.00000e+00 0.00000e+00 0.00000e+00 2.63134e-01 7.78941e-01
p 0.00000e+00 0.00000e+00 0.00000e+00 2.09548e-03 1.22521e-02
5.09986e-02 1.71932e-01 3.65304e-01 4.31564e-01 2.42713e-01
p 0.00000e+00 0.00000e+00 0.00000e+00 0.00000e+00 0.00000e+00
0.00000e+00 0.00000e+00 0.00000e+00 2.35490e-01 8.25697e-01
d 0.00000e+00 0.00000e+00 0.00000e+00 0.00000e+00 0.00000e+00
0.00000e+00 0.00000e+00 5.67959e-01 5.45102e-01 0.00000e+00
O DFO-2
--------
exp 5.72530e+04 8.52525e+03 1.94437e+03 5.53305e+02 1.81288e+02
6.55894e+01 2.54346e+01 1.03679e+01 4.34532e+00 1.80303e+00
7.26801e-01 2.82573e-01 1.02423e-01
s 9.79215e-05 7.62716e-04 3.96404e-03 1.63142e-02 5.55842e-02
1.52766e-01 3.14445e-01 3.95847e-01 2.01276e-01 1.53236e-02
0.00000e+00 0.00000e+00 0.00000e+00
s 0.00000e+00 0.00000e+00 0.00000e+00 0.00000e+00 0.00000e+00
-3.01090e-03 -1.61073e-02 -5.80424e-02 -6.83513e-02 1.85672e-01
5.04555e-01 4.02976e-01 5.04996e-02
s 0.00000e+00 0.00000e+00 0.00000e+00 0.00000e+00 0.00000e+00
0.00000e+00 0.00000e+00 0.00000e+00 0.00000e+00 0.00000e+00
-1.68281e-01 1.13927e+00 0.00000e+00
s 0.00000e+00 0.00000e+00 0.00000e+00 0.00000e+00 0.00000e+00
0.00000e+00 0.00000e+00 0.00000e+00 0.00000e+00 0.00000e+00
0.00000e+00 0.00000e+00 1.00000e+00
p 0.00000e+00 0.00000e+00 0.00000e+00 0.00000e+00 6.93693e-04
3.35086e-03 1.45859e-02 4.83339e-02 1.36191e-01 2.79456e-01
3.68387e-01 3.16405e-01 1.15286e-01
p 0.00000e+00 0.00000e+00 0.00000e+00 0.00000e+00 0.00000e+00
0.00000e+00 0.00000e+00 0.00000e+00 0.00000e+00 0.00000e+00
-1.72813e-01 1.12581e+00 0.00000e+00
p 0.00000e+00 0.00000e+00 0.00000e+00 0.00000e+00 0.00000e+00
0.00000e+00 0.00000e+00 0.00000e+00 0.00000e+00 0.00000e+00
0.00000e+00 0.00000e+00 1.00000e+00
d 0.00000e+00 0.00000e+00 0.00000e+00 0.00000e+00 0.00000e+00
0.00000e+00 0.00000e+00 0.00000e+00 0.00000e+00 4.09032e-01
6.68596e-01 0.00000e+00 0.00000e+00
d 0.00000e+00 0.00000e+00 0.00000e+00 0.00000e+00 0.00000e+00
0.00000e+00 0.00000e+00 0.00000e+00 0.00000e+00 0.00000e+00
0.00000e+00 1.00000e-00 0.00000e+00
d 0.00000e+00 0.00000e+00 0.00000e+00 0.00000e+00 0.00000e+00
0.00000e+00 0.00000e+00 0.00000e+00 0.00000e+00 0.00000e+00
0.00000e+00 0.00000e+00 1.00000e+00
F DFO-1
--------
exp 2.35323e+04 3.53040e+03 8.03660e+02 2.27572e+02 7.39891e+01
2.63480e+01 9.93735e+00 3.74503e+00 1.40006e+00 4.97984e-01
1.64451e-01
s 3.97762e-04 3.07358e-03 1.58534e-02 6.28626e-02 1.88863e-01
3.85436e-01 3.99184e-01 1.00240e-01 0.00000e+00 0.00000e+00
0.00000e+00
s 0.00000e+00 0.00000e+00 0.00000e+00 0.00000e+00 0.00000e+00
-2.59407e-02 -7.26451e-02 0.00000e+00 4.53978e-01 5.33530e-01
1.20564e-01
s 0.00000e+00 0.00000e+00 0.00000e+00 0.00000e+00 0.00000e+00
0.00000e+00 0.00000e+00 0.00000e+00 0.00000e+00 2.42383e-01
7.94858e-01
p 0.00000e+00 0.00000e+00 0.00000e+00 7.92832e-04 4.78725e-03
2.19412e-02 8.15892e-02 2.26714e-01 3.77620e-01 3.84673e-01
1.87913e-01
p 0.00000e+00 0.00000e+00 0.00000e+00 0.00000e+00 0.00000e+00
0.00000e+00 0.00000e+00 0.00000e+00 0.00000e+00 6.44934e-02
9.54171e-01
d 0.00000e+00 0.00000e+00 0.00000e+00 0.00000e+00 0.00000e+00
0.00000e+00 0.00000e+00 0.00000e+00 5.38194e-01 5.66420e-01
0.00000e+00
F DFO-2
--------
exp 6.98417e+04 1.06352e+04 2.44878e+03 6.99727e+02 2.29823e+02
8.32700e+01 3.23308e+01 1.31816e+01 5.52810e+00 2.30524e+00
9.32507e-01 3.61963e-01 1.30561e-01
s 1.01828e-04 7.74131e-04 3.99432e-03 1.63759e-02 5.56919e-02
1.53332e-01 3.16160e-01 3.96693e-01 1.98436e-01 1.38772e-02
0.00000e+00 0.00000e+00 0.00000e+00
s 0.00000e+00 0.00000e+00 0.00000e+00 0.00000e+00 0.00000e+00
-3.26925e-03 -1.72582e-02 -6.04930e-02 -6.51006e-02 1.92851e-01
5.02978e-01 3.98711e-01 4.98052e-02
s 0.00000e+00 0.00000e+00 0.00000e+00 0.00000e+00 0.00000e+00
0.00000e+00 0.00000e+00 0.00000e+00 0.00000e+00 0.00000e+00
3.84791e-01 6.52055e-01 0.00000e+00
s 0.00000e+00 0.00000e+00 0.00000e+00 0.00000e+00 0.00000e+00
0.00000e+00 0.00000e+00 0.00000e+00 0.00000e+00 0.00000e+00
0.00000e+00 0.00000e+00 1.00000e+00
p 0.00000e+00 0.00000e+00 0.00000e+00 1.10971e-04 7.13919e-04
3.49624e-03 1.51838e-02 5.09318e-02 1.41804e-01 2.81430e-01
3.63002e-01 3.11018e-01 1.20796e-01
p 0.00000e+00 0.00000e+00 0.00000e+00 0.00000e+00 0.00000e+00
0.00000e+00 0.00000e+00 0.00000e+00 0.00000e+00 0.00000e+00
-9.23849e-01 1.50767e+00 0.00000e+00
p 0.00000e+00 0.00000e+00 0.00000e+00 0.00000e+00 0.00000e+00
0.00000e+00 0.00000e+00 0.00000e+00 0.00000e+00 0.00000e+00
0.00000e+00 0.00000e+00 1.00000e+00
d 0.00000e+00 0.00000e+00 0.00000e+00 0.00000e+00 0.00000e+00
0.00000e+00 0.00000e+00 0.00000e+00 0.00000e+00 2.35433e-01
8.19596e-01 0.00000e+00 0.00000e+00
d 0.00000e+00 0.00000e+00 0.00000e+00 0.00000e+00 0.00000e+00
0.00000e+00 0.00000e+00 0.00000e+00 0.00000e+00 0.00000e+00
0.00000e+00 1.00000e+00 0.00000e+00
d 0.00000e+00 0.00000e+00 0.00000e+00 0.00000e+00 0.00000e+00
0.00000e+00 0.00000e+00 0.00000e+00 0.00000e+00 0.00000e+00
0.00000e+00 0.00000e+00 1.00000e+00
Al DFO-1
--------
exp 6.85763e+04 1.02674e+04 2.33342e+03 6.60046e+02 2.14853e+02
7.69755e+01 2.94697e+01 1.17058e+01 4.68168e+00 1.86474e+00
7.28539e-01 1.81530e-01 5.76394e-02
s 2.66284e-04 2.06854e-03 1.07577e-02 4.34517e-02 1.37953e-01
3.19140e-01 4.28509e-01 2.03100e-01 7.40437e-03 0.00000e+00
0.00000e+00 0.00000e+00 0.00000e+00
s 0.00000e+00 0.00000e+00 0.00000e+00 0.00000e+00 -2.69277e-03
-1.75626e-02 -7.18693e-02 -6.62474e-02 2.75223e-01 5.98346e-01
2.60520e-01 0.00000e+00 0.00000e+00
s 0.00000e+00 0.00000e+00 0.00000e+00 0.00000e+00 0.00000e+00
0.00000e+00 0.00000e+00 0.00000e+00 0.00000e+00 -1.00017e-01
-8.15527e-02 6.99700e-01 4.32146e-01
s 0.00000e+00 0.00000e+00 0.00000e+00 0.00000e+00 0.00000e+00
0.00000e+00 0.00000e+00 0.00000e+00 0.00000e+00 0.00000e+00
0.00000e+00 0.00000e+00 1.00000e-00
p 0.00000e+00 0.00000e+00 0.00000e+00 5.84437e-04 3.52440e-03
1.73540e-02 6.63024e-02 1.93898e-01 3.65765e-01 3.97285e-01
1.88547e-01 0.00000e+00 0.00000e+00
p 0.00000e+00 0.00000e+00 0.00000e+00 0.00000e+00 0.00000e+00
0.00000e+00 0.00000e+00 0.00000e+00 0.00000e+00 -1.94834e-02
8.46912e-02 4.97350e-01 5.58117e-01
p 0.00000e+00 0.00000e+00 0.00000e+00 0.00000e+00 0.00000e+00
0.00000e+00 0.00000e+00 0.00000e+00 0.00000e+00 0.00000e+00
0.00000e+00 0.00000e+00 1.00000e+00
d 0.00000e+00 0.00000e+00 0.00000e+00 0.00000e+00 0.00000e+00
0.00000e+00 0.00000e+00 0.00000e+00 0.00000e+00 0.00000e+00
2.56013e-01 8.56877e-01 0.00000e+00
Al DFO-2
--------
exp 2.91426e+05 4.26093e+04 9.57165e+03 2.68892e+03 8.73165e+02
3.14439e+02 1.22198e+02 5.03275e+01 2.15824e+01 9.42094e+00
4.11366e+00 1.79355e+00 7.62296e-01 2.61331e-01 1.02642e-01
3.79303e-02
s 4.41732e-05 3.53740e-04 1.87995e-03 7.92887e-03 2.80884e-02
8.41205e-02 2.03602e-01 3.55596e-01 3.50272e-01 1.18394e-01
2.64313e-03 0.00000e+00 0.00000e+00 0.00000e+00 0.00000e+00
0.00000e+00
s 0.00000e+00 0.00000e+00 0.00000e+00 0.00000e+00 0.00000e+00
-1.08825e-03 -7.18875e-03 -3.17971e-02 -8.36145e-02 -1.73469e-02
3.07027e-01 5.43143e-01 2.57086e-01 9.72526e-03 0.00000e+00
0.00000e+00
s 0.00000e+00 0.00000e+00 0.00000e+00 0.00000e+00 0.00000e+00
0.00000e+00 0.00000e+00 0.00000e+00 0.00000e+00 0.00000e+00
-1.00327e-02 -7.97658e-02 -1.21627e-01 3.60819e-01 6.63555e-01
1.31891e-01
s 0.00000e+00 0.00000e+00 0.00000e+00 0.00000e+00 0.00000e+00
0.00000e+00 0.00000e+00 0.00000e+00 0.00000e+00 0.00000e+00
0.00000e+00 0.00000e+00 0.00000e+00 0.00000e+00 1.00000e+00
0.00000e+00
s 0.00000e+00 0.00000e+00 0.00000e+00 0.00000e+00 0.00000e+00
0.00000e+00 0.00000e+00 0.00000e+00 0.00000e+00 0.00000e+00
0.00000e+00 0.00000e+00 0.00000e+00 0.00000e+00 0.00000e+00
1.00000e+00
p 0.00000e+00 0.00000e+00 0.00000e+00 5.01493e-05 3.25222e-04
1.69763e-03 7.67609e-03 2.86883e-02 8.86183e-02 2.12880e-01
3.45061e-01 3.55939e-01 1.81326e-01 1.73760e-02 0.00000e+00
0.00000e+00
p 0.00000e+00 0.00000e+00 0.00000e+00 0.00000e+00 0.00000e+00
0.00000e+00 0.00000e+00 0.00000e+00 0.00000e+00 0.00000e+00
0.00000e+00 -1.07064e-02 4.83906e-02 2.83976e-01 5.05453e-01
3.18638e-01
p 0.00000e+00 0.00000e+00 0.00000e+00 0.00000e+00 0.00000e+00
0.00000e+00 0.00000e+00 0.00000e+00 0.00000e+00 0.00000e+00
0.00000e+00 0.00000e+00 0.00000e+00 0.00000e+00 1.00000e+00
0.00000e+00
p 0.00000e+00 0.00000e+00 0.00000e+00 0.00000e+00 0.00000e+00
0.00000e+00 0.00000e+00 0.00000e+00 0.00000e+00 0.00000e+00
0.00000e+00 0.00000e+00 0.00000e+00 0.00000e+00 0.00000e+00
1.00000e+00
d 0.00000e+00 0.00000e+00 0.00000e+00 0.00000e+00 0.00000e+00
0.00000e+00 0.00000e+00 0.00000e+00 0.00000e+00 0.00000e+00
0.00000e+00 0.00000e+00 2.52944e-01 8.23430e-01 0.00000e+00
0.00000e+00
d 0.00000e+00 0.00000e+00 0.00000e+00 0.00000e+00 0.00000e+00
0.00000e+00 0.00000e+00 0.00000e+00 0.00000e+00 0.00000e+00
0.00000e+00 0.00000e+00 0.00000e+00 0.00000e+00 1.00000e+00
0.00000e+00
d 0.00000e+00 0.00000e+00 0.00000e+00 0.00000e+00 0.00000e+00
0.00000e+00 0.00000e+00 0.00000e+00 0.00000e+00 0.00000e+00
0.00000e+00 0.00000e+00 0.00000e+00 0.00000e+00 0.00000e+00
1.00000e+00
Si DFO-1
--------
exp 7.20731e+04 1.07973e+04 2.45556e+03 6.94838e+02 2.26163e+02
8.10243e+01 3.10033e+01 1.22092e+01 4.85775e+00 1.93914e+00
7.58461e-01 2.38494e-01 7.66526e-02
s 3.01667e-04 2.33986e-03 1.21468e-02 4.88285e-02 1.52869e-01
3.41995e-01 4.24695e-01 1.68407e-01 0.00000e+00 0.00000e+00
0.00000e+00 0.00000e+00 0.00000e+00
s 0.00000e+00 0.00000e+00 0.00000e+00 0.00000e+00 -3.31589e-03
-2.10256e-02 -8.13586e-02 -4.66523e-02 3.57506e-01 5.96356e-01
1.72650e-01 0.00000e+00 0.00000e+00
s 0.00000e+00 0.00000e+00 0.00000e+00 0.00000e+00 0.00000e+00
0.00000e+00 0.00000e+00 0.00000e+00 0.00000e+00 -1.32555e-01
-2.62055e-02 7.33512e-01 3.84953e-01
s 0.00000e+00 0.00000e+00 0.00000e+00 0.00000e+00 0.00000e+00
0.00000e+00 0.00000e+00 0.00000e+00 0.00000e+00 0.00000e+00
0.00000e+00 0.00000e+00 1.00000e-00
p 0.00000e+00 0.00000e+00 0.00000e+00 7.15610e-04 4.37887e-03
2.10289e-02 8.02918e-02 2.26835e-01 3.97704e-01 3.76130e-01
1.21333e-01 0.00000e+00 0.00000e+00
p 0.00000e+00 0.00000e+00 0.00000e+00 0.00000e+00 0.00000e+00
0.00000e+00 0.00000e+00 0.00000e+00 0.00000e+00 -1.44560e-02
1.32382e-01 5.30567e-01 4.82990e-01
p 0.00000e+00 0.00000e+00 0.00000e+00 0.00000e+00 0.00000e+00
0.00000e+00 0.00000e+00 0.00000e+00 0.00000e+00 0.00000e+00
0.00000e+00 1.50927e-01 8.90954e-01
d 0.00000e+00 0.00000e+00 0.00000e+00 0.00000e+00 0.00000e+00
0.00000e+00 0.00000e+00 0.00000e+00 0.00000e+00 0.00000e+00
2.79210e-01 8.13309e-01 0.00000e+00
Si DFO-2
--------
exp 3.13514e+05 4.77087e+04 1.09643e+04 3.13094e+03 1.02894e+03
3.73670e+02 1.46163e+02 6.05280e+01 2.61015e+01 1.14824e+01
5.07040e+00 2.25002e+00 9.82551e-01 3.65269e-01 1.43256e-01
5.33772e-02
s 4.77621e-05 3.63711e-04 1.88634e-03 7.81161e-03 2.73604e-02
8.14797e-02 1.97500e-01 3.48995e-01 3.54438e-01 1.28376e-01
4.26706e-03 0.00000e+00 0.00000e+00 0.00000e+00 0.00000e+00
0.00000e+00
s 0.00000e+00 0.00000e+00 0.00000e+00 0.00000e+00 0.00000e+00
-1.05411e-03 -6.76437e-03 -3.10191e-02 -8.32897e-02 -2.72958e-02
2.93578e-01 5.45645e-01 2.69601e-01 1.21006e-02 0.00000e+00
0.00000e+00
s 0.00000e+00 0.00000e+00 0.00000e+00 0.00000e+00 0.00000e+00
0.00000e+00 0.00000e+00 0.00000e+00 0.00000e+00 2.71820e-03
-1.72027e-02 -9.20712e-02 -1.35862e-01 3.81539e-01 6.59594e-01
1.34871e-01
s 0.00000e+00 0.00000e+00 0.00000e+00 0.00000e+00 0.00000e+00
0.00000e+00 0.00000e+00 0.00000e+00 0.00000e+00 0.00000e+00
0.00000e+00 0.00000e+00 0.00000e+00 0.00000e+00 1.00000e+00
0.00000e+00
s 0.00000e+00 0.00000e+00 0.00000e+00 0.00000e+00 0.00000e+00
0.00000e+00 0.00000e+00 0.00000e+00 0.00000e+00 0.00000e+00
0.00000e+00 0.00000e+00 0.00000e+00 0.00000e+00 0.00000e+00
1.00000e+00
p 0.00000e+00 0.00000e+00 0.00000e+00 5.15822e-05 3.28094e-04
1.69551e-03 7.61685e-03 2.84456e-02 8.80582e-02 2.12047e-01
3.46807e-01 3.55056e-01 1.74032e-01 1.63381e-02 0.00000e+00
0.00000e+00
p 0.00000e+00 0.00000e+00 0.00000e+00 0.00000e+00 0.00000e+00
0.00000e+00 0.00000e+00 0.00000e+00 0.00000e+00 0.00000e+00
-5.15951e-03 -8.04918e-03 5.43398e-02 3.22834e-01 5.05925e-01
2.70935e-01
p 0.00000e+00 0.00000e+00 0.00000e+00 0.00000e+00 0.00000e+00
0.00000e+00 0.00000e+00 0.00000e+00 0.00000e+00 0.00000e+00
0.00000e+00 0.00000e+00 0.00000e+00 0.00000e+00 1.00000e+00
0.00000e+00
p 0.00000e+00 0.00000e+00 0.00000e+00 0.00000e+00 0.00000e+00
0.00000e+00 0.00000e+00 0.00000e+00 0.00000e+00 0.00000e+00
0.00000e+00 0.00000e+00 0.00000e+00 0.00000e+00 0.00000e+00
1.00000e+00
d 0.00000e+00 0.00000e+00 0.00000e+00 0.00000e+00 0.00000e+00
0.00000e+00 0.00000e+00 0.00000e+00 0.00000e+00 0.00000e+00
0.00000e+00 0.00000e+00 3.16777e-01 7.61612e-01 0.00000e+00
0.00000e+00
d 0.00000e+00 0.00000e+00 0.00000e+00 0.00000e+00 0.00000e+00
0.00000e+00 0.00000e+00 0.00000e+00 0.00000e+00 0.00000e+00
0.00000e+00 0.00000e+00 0.00000e+00 0.00000e+00 1.00000e+00
0.00000e+00
d 0.00000e+00 0.00000e+00 0.00000e+00 0.00000e+00 0.00000e+00
0.00000e+00 0.00000e+00 0.00000e+00 0.00000e+00 0.00000e+00
0.00000e+00 0.00000e+00 0.00000e+00 0.00000e+00 0.00000e+00
1.00000e-00
Mn DFO-1
--------
exp 8.28089e+05 1.23833e+05 2.81434e+04 7.95997e+03 2.59344e+03
9.34980e+02 3.63762e+02 1.50116e+02 6.48707e+01 2.86697e+01
1.29539e+01 5.94373e+00 2.65780e+00 1.13696e+00 4.58382e-01
1.66578e-01 5.41066e-02
s 6.17266e-05 4.80728e-04 2.52394e-03 1.05453e-02 3.70000e-02
1.08692e-01 2.51284e-01 3.90239e-01 2.93129e-01 5.59012e-02
0.00000e+00 0.00000e+00 0.00000e+00 0.00000e+00 0.00000e+00
0.00000e+00 0.00000e+00
s 0.00000e+00 0.00000e+00 0.00000e+00 0.00000e+00 0.00000e+00
-2.22698e-03 -1.41499e-02 -5.78052e-02 -1.05858e-01 9.49252e-02
5.45759e-01 4.36260e-01 5.26654e-02 0.00000e+00 0.00000e+00
0.00000e+00 0.00000e+00
s 0.00000e+00 0.00000e+00 0.00000e+00 0.00000e+00 0.00000e+00
0.00000e+00 0.00000e+00 0.00000e+00 3.29639e-03 -4.06805e-03
-1.11356e-01 -2.18038e-01 3.16690e-01 7.01591e-01 2.13294e-01
0.00000e+00 0.00000e+00
s 0.00000e+00 0.00000e+00 0.00000e+00 0.00000e+00 0.00000e+00
0.00000e+00 0.00000e+00 0.00000e+00 0.00000e+00 0.00000e+00
0.00000e+00 0.00000e+00 0.00000e+00 -1.00452e-01 -1.33528e-01
4.71641e-01 6.96892e-01
s 0.00000e+00 0.00000e+00 0.00000e+00 0.00000e+00 0.00000e+00
0.00000e+00 0.00000e+00 0.00000e+00 0.00000e+00 0.00000e+00
0.00000e+00 0.00000e+00 0.00000e+00 0.00000e+00 0.00000e+00
0.00000e+00 1.00000e+00
p 0.00000e+00 0.00000e+00 0.00000e+00 9.88800e-05 6.34224e-04
3.31316e-03 1.49010e-02 5.45071e-02 1.59377e-01 3.30279e-01
4.00932e-01 2.07904e-01 2.31537e-02 0.00000e+00 0.00000e+00
0.00000e+00 0.00000e+00
p 0.00000e+00 0.00000e+00 0.00000e+00 0.00000e+00 0.00000e+00
0.00000e+00 0.00000e+00 0.00000e+00 -2.52914e-03 -1.19414e-02
-2.20408e-02 8.77639e-02 3.92751e-01 4.75623e-01 1.83700e-01
0.00000e+00 0.00000e+00
p 0.00000e+00 0.00000e+00 0.00000e+00 0.00000e+00 0.00000e+00
0.00000e+00 0.00000e+00 0.00000e+00 0.00000e+00 0.00000e+00
0.00000e+00 0.00000e+00 0.00000e+00 0.00000e+00 1.81726e-01
8.58754e-01 0.00000e+00
p 0.00000e+00 0.00000e+00 0.00000e+00 0.00000e+00 0.00000e+00
0.00000e+00 0.00000e+00 0.00000e+00 0.00000e+00 0.00000e+00
0.00000e+00 0.00000e+00 0.00000e+00 0.00000e+00 0.00000e+00
0.00000e+00 1.00000e-00
d 0.00000e+00 0.00000e+00 0.00000e+00 0.00000e+00 0.00000e+00
0.00000e+00 0.00000e+00 1.04537e-03 5.13996e-03 2.21727e-02
6.94127e-02 1.75240e-01 3.02602e-01 3.54767e-01 2.98866e-01
1.42641e-01 1.50082e-02
d 0.00000e+00 0.00000e+00 0.00000e+00 0.00000e+00 0.00000e+00
0.00000e+00 0.00000e+00 0.00000e+00 0.00000e+00 0.00000e+00
0.00000e+00 0.00000e+00 0.00000e+00 0.00000e+00 4.15549e-01
6.78639e-01 0.00000e+00
Mn DFO-2
--------
exp 2.92726e+06 4.42193e+05 1.01574e+05 2.90383e+04 9.55563e+03
3.47754e+03 1.36712e+03 5.71249e+02 2.50736e+02 1.14440e+02
5.38831e+01 2.58333e+01 1.26185e+01 6.23743e+00 3.03187e+00
1.42341e+00 6.47239e-01 2.75105e-01 1.06945e-01 4.07869e-02
s 1.26973e-05 9.74027e-05 5.05336e-04 2.10309e-03 7.51430e-03
2.36885e-02 6.57772e-02 1.55678e-01 2.89475e-01 3.57509e-01
2.13621e-01 3.37602e-02 0.00000e+00 0.00000e+00 0.00000e+00
0.00000e+00 0.00000e+00 0.00000e+00 0.00000e+00 0.00000e+00
s 0.00000e+00 0.00000e+00 0.00000e+00 0.00000e+00 0.00000e+00
-1.22041e-04 -9.30063e-04 -5.48649e-03 -2.45865e-02 -7.23405e-02
-8.63255e-02 1.36639e-01 5.03229e-01 4.19506e-01 7.85950e-02
0.00000e+00 0.00000e+00 0.00000e+00 0.00000e+00 0.00000e+00
s 0.00000e+00 0.00000e+00 0.00000e+00 0.00000e+00 0.00000e+00
0.00000e+00 0.00000e+00 0.00000e+00 0.00000e+00 9.48389e-04
3.59901e-03 -8.64688e-03 -1.06039e-01 -2.06007e-01 1.79435e-01
6.30580e-01 3.76122e-01 3.08870e-02 0.00000e+00 0.00000e+00
s 0.00000e+00 0.00000e+00 0.00000e+00 0.00000e+00 0.00000e+00
0.00000e+00 0.00000e+00 0.00000e+00 0.00000e+00 0.00000e+00
0.00000e+00 0.00000e+00 0.00000e+00 0.00000e+00 0.00000e+00
-6.82348e-02 -1.48488e-01 8.02157e-02 6.59031e-01 4.03683e-01
s 0.00000e+00 0.00000e+00 0.00000e+00 0.00000e+00 0.00000e+00
0.00000e+00 0.00000e+00 0.00000e+00 0.00000e+00 0.00000e+00
0.00000e+00 0.00000e+00 0.00000e+00 0.00000e+00 0.00000e+00
0.00000e+00 0.00000e+00 0.00000e+00 1.00000e+00 0.00000e+00
s 0.00000e+00 0.00000e+00 0.00000e+00 0.00000e+00 0.00000e+00
0.00000e+00 0.00000e+00 0.00000e+00 0.00000e+00 0.00000e+00
0.00000e+00 0.00000e+00 0.00000e+00 0.00000e+00 0.00000e+00
0.00000e+00 0.00000e+00 0.00000e+00 0.00000e+00 1.00000e+00
p 0.00000e+00 0.00000e+00 0.00000e+00 1.03216e-05 6.45305e-05
3.45376e-04 1.60367e-03 6.57797e-03 2.35718e-02 7.16639e-02
1.76111e-01 3.17181e-01 3.60391e-01 2.02855e-01 3.44836e-02
0.00000e+00 0.00000e+00 0.00000e+00 0.00000e+00 0.00000e+00
p 0.00000e+00 0.00000e+00 0.00000e+00 0.00000e+00 0.00000e+00
0.00000e+00 0.00000e+00 0.00000e+00 0.00000e+00 -3.15415e-04
-3.51256e-03 -1.26847e-02 -1.90164e-02 6.54701e-02 3.10956e-01
4.48427e-01 2.72074e-01 4.40813e-02 0.00000e+00 0.00000e+00
p 0.00000e+00 0.00000e+00 0.00000e+00 0.00000e+00 0.00000e+00
0.00000e+00 0.00000e+00 0.00000e+00 0.00000e+00 0.00000e+00
0.00000e+00 0.00000e+00 0.00000e+00 0.00000e+00 0.00000e+00
0.00000e+00 8.01901e-02 9.34627e-01 0.00000e+00 0.00000e+00
p 0.00000e+00 0.00000e+00 0.00000e+00 0.00000e+00 0.00000e+00
0.00000e+00 0.00000e+00 0.00000e+00 0.00000e+00 0.00000e+00
0.00000e+00 0.00000e+00 0.00000e+00 0.00000e+00 0.00000e+00
0.00000e+00 0.00000e+00 0.00000e+00 1.00000e+00 0.00000e+00
p 0.00000e+00 0.00000e+00 0.00000e+00 0.00000e+00 0.00000e+00
0.00000e+00 0.00000e+00 0.00000e+00 0.00000e+00 0.00000e+00
0.00000e+00 0.00000e+00 0.00000e+00 0.00000e+00 0.00000e+00
0.00000e+00 0.00000e+00 0.00000e+00 0.00000e+00 1.00000e+00
d 0.00000e+00 0.00000e+00 0.00000e+00 0.00000e+00 0.00000e+00
0.00000e+00 0.00000e+00 6.13104e-05 3.11814e-04 1.61886e-03
6.58230e-03 2.36124e-02 6.51128e-02 1.50726e-01 2.57537e-01
3.14470e-01 2.94984e-01 2.01107e-01 6.92915e-02 0.00000e+00
d 0.00000e+00 0.00000e+00 0.00000e+00 0.00000e+00 0.00000e+00
0.00000e+00 0.00000e+00 0.00000e+00 0.00000e+00 0.00000e+00
0.00000e+00 0.00000e+00 0.00000e+00 0.00000e+00 0.00000e+00
0.00000e+00 4.30223e-01 6.40934e-01 0.00000e+00 0.00000e+00
d 0.00000e+00 0.00000e+00 0.00000e+00 0.00000e+00 0.00000e+00
0.00000e+00 0.00000e+00 0.00000e+00 0.00000e+00 0.00000e+00
0.00000e+00 0.00000e+00 0.00000e+00 0.00000e+00 0.00000e+00
0.00000e+00 0.00000e+00 0.00000e+00 1.00000e+00 0.00000e+00
d 0.00000e+00 0.00000e+00 0.00000e+00 0.00000e+00 0.00000e+00
0.00000e+00 0.00000e+00 0.00000e+00 0.00000e+00 0.00000e+00
0.00000e+00 0.00000e+00 0.00000e+00 0.00000e+00 0.00000e+00
0.00000e+00 0.00000e+00 0.00000e+00 0.00000e+00 1.00000e+00
Cu DFO-1
--------
exp 1.07431e+06 1.60685e+05 3.65182e+04 1.03290e+04 3.36540e+03
1.21348e+03 4.72321e+02 1.95065e+02 8.44015e+01 3.74666e+01
1.70308e+01 7.85694e+00 3.54245e+00 1.51615e+00 6.07157e-01
2.16215e-01 6.45794e-02
s 6.47749e-05 5.04390e-04 2.64768e-03 1.10555e-02 3.87305e-02
1.13350e-01 2.59662e-01 3.94398e-01 2.81351e-01 4.74266e-02
0.00000e+00 0.00000e+00 0.00000e+00 0.00000e+00 0.00000e+00
0.00000e+00 0.00000e+00
s 0.00000e+00 0.00000e+00 0.00000e+00 0.00000e+00 -2.77380e-04
-2.49138e-03 -1.58420e-02 -6.33803e-02 -1.08475e-01 1.27240e-01
5.76826e-01 3.97149e-01 3.47704e-02 0.00000e+00 0.00000e+00
0.00000e+00 0.00000e+00
s 0.00000e+00 0.00000e+00 0.00000e+00 0.00000e+00 0.00000e+00
0.00000e+00 0.00000e+00 0.00000e+00 3.37455e-03 -6.36643e-03
-1.37439e-01 -1.92849e-01 3.84184e-01 6.67229e-01 1.85065e-01
0.00000e+00 0.00000e+00
s 0.00000e+00 0.00000e+00 0.00000e+00 0.00000e+00 0.00000e+00
0.00000e+00 0.00000e+00 0.00000e+00 0.00000e+00 0.00000e+00
0.00000e+00 0.00000e+00 0.00000e+00 0.00000e+00 -1.33707e-01
3.92260e-01 7.44356e-01
s 0.00000e+00 0.00000e+00 0.00000e+00 0.00000e+00 0.00000e+00
0.00000e+00 0.00000e+00 0.00000e+00 0.00000e+00 0.00000e+00
0.00000e+00 0.00000e+00 0.00000e+00 0.00000e+00 0.00000e+00
0.00000e+00 1.00000e+00
p 0.00000e+00 0.00000e+00 0.00000e+00 1.10072e-04 7.03125e-04
3.68161e-03 1.64975e-02 6.02580e-02 1.73843e-01 3.49243e-01
3.94783e-01 1.77151e-01 1.44879e-02 0.00000e+00 0.00000e+00
0.00000e+00 0.00000e+00
p 0.00000e+00 0.00000e+00 0.00000e+00 0.00000e+00 0.00000e+00
0.00000e+00 0.00000e+00 0.00000e+00 -3.21899e-03 -1.43203e-02
-2.01438e-02 1.23257e-01 4.17315e-01 4.47501e-01 1.57095e-01
0.00000e+00 0.00000e+00
p 0.00000e+00 0.00000e+00 0.00000e+00 0.00000e+00 0.00000e+00
0.00000e+00 0.00000e+00 0.00000e+00 0.00000e+00 0.00000e+00
0.00000e+00 0.00000e+00 0.00000e+00 0.00000e+00 1.57322e-01
8.79825e-01 0.00000e+00
p 0.00000e+00 0.00000e+00 0.00000e+00 0.00000e+00 0.00000e+00
0.00000e+00 0.00000e+00 0.00000e+00 0.00000e+00 0.00000e+00
0.00000e+00 0.00000e+00 0.00000e+00 0.00000e+00 0.00000e+00
0.00000e+00 1.00000e+00
d 0.00000e+00 0.00000e+00 0.00000e+00 0.00000e+00 0.00000e+00
0.00000e+00 2.05605e-04 1.30149e-03 6.54680e-03 2.73647e-02
8.46679e-02 1.96325e-01 3.03779e-01 3.28796e-01 2.75819e-01
1.73748e-01 4.22916e-02
d 0.00000e+00 0.00000e+00 0.00000e+00 0.00000e+00 0.00000e+00
0.00000e+00 0.00000e+00 0.00000e+00 0.00000e+00 0.00000e+00
0.00000e+00 0.00000e+00 0.00000e+00 0.00000e+00 4.68098e-01
6.33652e-01 0.00000e+00
Cu DFO-2
--------
exp 3.86242e+06 5.85500e+05 1.34564e+05 3.84639e+04 1.26567e+04
4.60378e+03 1.80724e+03 7.53844e+02 3.30511e+02 1.50812e+02
7.10207e+01 3.41377e+01 1.67222e+01 8.30347e+00 4.05361e+00
1.90656e+00 8.62469e-01 3.63425e-01 1.40159e-01 4.95183e-02
s 1.30238e-05 9.95635e-05 5.16741e-04 2.15078e-03 7.68417e-03
2.42513e-02 6.74629e-02 1.59600e-01 2.94895e-01 3.57949e-01
2.05311e-01 2.91400e-02 0.00000e+00 0.00000e+00 0.00000e+00
0.00000e+00 0.00000e+00 0.00000e+00 0.00000e+00 0.00000e+00
s 0.00000e+00 0.00000e+00 0.00000e+00 0.00000e+00 0.00000e+00
-1.29403e-04 -1.00784e-03 -5.94981e-03 -2.66229e-02 -7.70313e-02
-8.56895e-02 1.65230e-01 5.27632e-01 3.89121e-01 5.97881e-02
0.00000e+00 0.00000e+00 0.00000e+00 0.00000e+00 0.00000e+00
s 0.00000e+00 0.00000e+00 0.00000e+00 0.00000e+00 0.00000e+00
0.00000e+00 0.00000e+00 0.00000e+00 0.00000e+00 1.28665e-03
3.55306e-03 -1.14976e-02 -1.28730e-01 -1.89940e-01 2.42685e-01
6.20671e-01 3.39749e-01 2.50810e-02 0.00000e+00 0.00000e+00
s 0.00000e+00 0.00000e+00 0.00000e+00 0.00000e+00 0.00000e+00
0.00000e+00 0.00000e+00 0.00000e+00 0.00000e+00 0.00000e+00
0.00000e+00 0.00000e+00 0.00000e+00 0.00000e+00 0.00000e+00
-5.98249e-02 -1.19342e-01 3.15613e-02 5.75687e-01 5.13517e-01
s 0.00000e+00 0.00000e+00 0.00000e+00 0.00000e+00 0.00000e+00
0.00000e+00 0.00000e+00 0.00000e+00 0.00000e+00 0.00000e+00
0.00000e+00 0.00000e+00 0.00000e+00 0.00000e+00 0.00000e+00
0.00000e+00 0.00000e+00 0.00000e+00 1.00000e+00 0.00000e+00
s 0.00000e+00 0.00000e+00 0.00000e+00 0.00000e+00 0.00000e+00
0.00000e+00 0.00000e+00 0.00000e+00 0.00000e+00 0.00000e+00
0.00000e+00 0.00000e+00 0.00000e+00 0.00000e+00 0.00000e+00
0.00000e+00 0.00000e+00 0.00000e+00 0.00000e+00 1.00000e-00
p 0.00000e+00 0.00000e+00 0.00000e+00 1.10675e-05 6.91223e-05
3.70945e-04 1.72756e-03 7.11813e-03 2.55244e-02 7.76381e-02
1.89103e-01 3.32517e-01 3.55661e-01 1.76772e-01 2.43410e-02
0.00000e+00 0.00000e+00 0.00000e+00 0.00000e+00 0.00000e+00
p 0.00000e+00 0.00000e+00 0.00000e+00 0.00000e+00 0.00000e+00
0.00000e+00 0.00000e+00 5.17413e-05 0.00000e+00 -4.20480e-04
-4.34796e-03 -1.47298e-02 -1.76200e-02 9.49606e-02 3.40052e-01
4.32597e-01 2.43032e-01 3.52963e-02 0.00000e+00 0.00000e+00
p 0.00000e+00 0.00000e+00 0.00000e+00 0.00000e+00 0.00000e+00
0.00000e+00 0.00000e+00 0.00000e+00 0.00000e+00 0.00000e+00
0.00000e+00 0.00000e+00 0.00000e+00 0.00000e+00 0.00000e+00
0.00000e+00 0.00000e+00 1.00000e-00 0.00000e+00 0.00000e+00
p 0.00000e+00 0.00000e+00 0.00000e+00 0.00000e+00 0.00000e+00
0.00000e+00 0.00000e+00 0.00000e+00 0.00000e+00 0.00000e+00
0.00000e+00 0.00000e+00 0.00000e+00 0.00000e+00 0.00000e+00
0.00000e+00 0.00000e+00 0.00000e+00 1.00000e+00 0.00000e+00
p 0.00000e+00 0.00000e+00 0.00000e+00 0.00000e+00 0.00000e+00
0.00000e+00 0.00000e+00 0.00000e+00 0.00000e+00 0.00000e+00
0.00000e+00 0.00000e+00 0.00000e+00 0.00000e+00 0.00000e+00
0.00000e+00 0.00000e+00 0.00000e+00 0.00000e+00 1.00000e+00
d 0.00000e+00 0.00000e+00 0.00000e+00 0.00000e+00 0.00000e+00
0.00000e+00 0.00000e+00 7.32198e-05 3.88162e-04 1.97920e-03
8.14187e-03 2.87942e-02 7.83845e-02 1.69584e-01 2.63015e-01
2.96541e-01 2.69222e-01 2.02208e-01 1.03042e-01 1.83846e-02
d 0.00000e+00 0.00000e+00 0.00000e+00 0.00000e+00 0.00000e+00
0.00000e+00 0.00000e+00 0.00000e+00 0.00000e+00 0.00000e+00
0.00000e+00 0.00000e+00 0.00000e+00 0.00000e+00 0.00000e+00
0.00000e+00 1.20204e-01 9.09060e-01 0.00000e+00 0.00000e+00
d 0.00000e+00 0.00000e+00 0.00000e+00 0.00000e+00 0.00000e+00
0.00000e+00 0.00000e+00 0.00000e+00 0.00000e+00 0.00000e+00
0.00000e+00 0.00000e+00 0.00000e+00 0.00000e+00 0.00000e+00
0.00000e+00 0.00000e+00 0.00000e+00 1.00000e+00 0.00000e+00
d 0.00000e+00 0.00000e+00 0.00000e+00 0.00000e+00 0.00000e+00
0.00000e+00 0.00000e+00 0.00000e+00 0.00000e+00 0.00000e+00
0.00000e+00 0.00000e+00 0.00000e+00 0.00000e+00 0.00000e+00
0.00000e+00 0.00000e+00 0.00000e+00 0.00000e+00 1.00000e+00
Si BHS pseudopotential DFO-1
----------------------------
exp 2.23626e+00 1.33476e+00 3.95680e-01 1.52472e-01 5.42228e-02
s 1.23450e-01 -4.06338e-01 3.17372e-01 7.43263e-01 1.51311e-01
s 0.00000e+00 0.00000e+00 0.00000e+00 2.78989e-01 7.57275e-01
p 6.57953e-04 -1.93641e-02 2.96728e-01 5.20318e-01 3.26872e-01
p 0.00000e+00 0.00000e+00 0.00000e+00 2.26183e-01 8.23610e-01
d 0.00000e+00 0.00000e+00 6.81837e-01 4.01981e-01 0.00000e+00