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FarDFT/Data/H2_aug-cc-pvdz_RS51_RVWN5_0.275.out

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2020-03-30 09:38:23 +02:00
******************************************
* eDFT: density-functional for ensembles *
******************************************
----------------------
Number of atoms 2
----------------------
----------------------
Number of spin-up electron 1
Number of spin-down electron 1
Total number of electron 2
----------------------
----------------------
Number of core electron 0
Number of Rydberg electron 0
----------------------
------------------
Molecular geometry
------------------
Atom n. 1
Z = 1.0000000000
Atom coordinates: 0.0000000000 0.0000000000 0.0000000000
Atom n. 2
Z = 1.0000000000
Atom coordinates: 0.0000000000 0.0000000000 1.4000000000
------------------
Nuclear repulsion energy = 0.7142857143
------------------
Gaussian basis set
------------------
Atom n. 1
number of shells 5
------------------
s-type shell with K = 3
Exponents Contraction
13.0100000000 0.0196850000
1.9620000000 0.1379770000
0.4446000000 0.4781480000
s-type shell with K = 1
Exponents Contraction
0.1220000000 1.0000000000
s-type shell with K = 1
Exponents Contraction
0.0297400000 1.0000000000
p-type shell with K = 1
Exponents Contraction
0.7270000000 1.0000000000
p-type shell with K = 1
Exponents Contraction
0.1410000000 1.0000000000
------------------
Atom n. 2
number of shells 5
------------------
s-type shell with K = 3
Exponents Contraction
13.0100000000 0.0196850000
1.9620000000 0.1379770000
0.4446000000 0.4781480000
s-type shell with K = 1
Exponents Contraction
0.1220000000 1.0000000000
s-type shell with K = 1
Exponents Contraction
0.0297400000 1.0000000000
p-type shell with K = 1
Exponents Contraction
0.7270000000 1.0000000000
p-type shell with K = 1
Exponents Contraction
0.1410000000 1.0000000000
------------------
Number of shells 10
------------------
------------------
Number of basis functions 18
------------------
----------------------------------------------------------
Number of states in ensemble = 2
----------------------------------------------------------
----------------------------------------------------------
Ensemble weights
----------------------------------------------------------
1
1 0.72500000
2 0.27500000
Nuclear Coordinates (Angstrom)
------------------------------
-----------------------------------------------------------------------
Center Atomic Element Coordinates (Angstroms)
Number X Y Z
-----------------------------------------------------------------------
1 1 H 0.000000 0.000000 0.000000
2 1 H 0.000000 0.000000 0.740848
-----------------------------------------------------------------------
Nuclear repulsion :
0.714285662548
Atomic Basis set
----------------
-----------------------------------------------------------------------
# Angular Coordinates (Bohr) Exponents Coefficients
Momentum X Y Z
-----------------------------------------------------------------------
1-3 S 0.0000 0.0000 0.0000 1.30100000e+01 1.96850000e-02
1.96200000e+00 1.37977000e-01
4.44600000e-01 4.78148000e-01
1.22000000e-01 1.00000000e+00
2.97400000e-02 1.00000000e+00
-----------------------------------------------------------------------
4-9 P 0.0000 0.0000 0.0000 7.27000000e-01 1.00000000e+00
1.41000000e-01 1.00000000e+00
-----------------------------------------------------------------------
10-12 S 0.0000 0.0000 1.4000 1.30100000e+01 1.96850000e-02
1.96200000e+00 1.37977000e-01
4.44600000e-01 4.78148000e-01
1.22000000e-01 1.00000000e+00
2.97400000e-02 1.00000000e+00
-----------------------------------------------------------------------
13-18 P 0.0000 0.0000 1.4000 7.27000000e-01 1.00000000e+00
1.41000000e-01 1.00000000e+00
-----------------------------------------------------------------------
55 significant shell pairs computed in 0.001419 seconds
1
2
3
6
9
10
11
12
15
Computed ERIs in 0.024883 seconds
Scaling integrals by 1.0000000000000000
Total CPU time for reading integrals = 0.010 seconds
Lowdin orthogonalization
----------------------------------------------------------
Quadrature grid: SG-1
----------------------------------------------------------
Radial precision = 0.1E-06
Number of radial points = 74
Number of angular points = 194
Total number of points = 14356
************************************************
* Restricted Kohn-Sham calculation *
* *** for ensembles *** *
************************************************
*******************************************************************
* EXCHANGE RUNG *
*******************************************************************
* 1st rung of Jacob's ladder: local-density approximation (LDA) *
* You have selected the following functional: RS51 *
*******************************************************************
*******************************************************************
* CORRELATION RUNG *
*******************************************************************
* 1st rung of Jacob's ladder: local-density approximation (LDA) *
* You have selected the following functional: RVWN5 *
*******************************************************************
------------------------------------------------------------------------------------------
| # | E(KS) | Ex(KS) | Ec(KS) | Conv | nEl |
------------------------------------------------------------------------------------------
| 1 | 3.7738610158 | -0.6800470479 | -0.0969876577 | 0.089847 | 2.000008 |
| 2 | -0.8838808508 | -0.4019886675 | -0.0782739664 | 0.070885 | 2.000000 |
| 3 | -0.9007305631 | -0.4432632530 | -0.0823356643 | 0.016680 | 2.000001 |
| 4 | -0.9017770757 | -0.4549166566 | -0.0833406877 | 0.000151 | 2.000001 |
| 5 | -0.9017774790 | -0.4552019535 | -0.0833708149 | 0.000119 | 2.000001 |
| 6 | -0.9017775317 | -0.4550940348 | -0.0833594168 | 0.000008 | 2.000001 |
------------------------------------------------------------------------------------------
-------------------------------------------------
Summary
-------------------------------------------------
One-electron energy: -2.0946311607 au
Kinetic energy: 1.0082261582 au
Potential energy: -3.1028573189 au
-------------------------------------------------
Two-electron energy: 0.4785679147 au
Coulomb energy: 1.0170213663 au
Exchange energy: -0.4550940348 au
Correlation energy: -0.0833594168 au
-------------------------------------------------
Electronic energy: -1.6160632460 au
Nuclear repulsion: 0.7142857143 au
Kohn-Sham energy: -0.9017775317 au
-------------------------------------------------
KS HOMO energy: -13.810961 eV
KS LUMO energy: -1.358484 eV
KS HOMO-LUMO gap: 12.452477 eV
-------------------------------------------------
-----------------------------------------
Kohn-Sham orbital coefficients
-----------------------------------------
1 2 3 4 5
1 0.74582242 -0.35523936 0.22318343 0.41183121 0.00000000
2 0.13588284 -0.40145033 0.19044093 5.64648589 0.00000000
3 0.00620504 -2.49464298 -0.61864112 -4.62344393 0.00000000
4 0.00000000 0.00000000 0.00000000 0.00000000 -0.00547699
5 0.00000000 0.00000000 0.00000000 0.00000000 0.03209145
6 0.02579044 0.03059745 0.01575973 -0.05045843 0.00000000
7 0.00000000 0.00000000 0.00000000 0.00000000 -0.08441391
8 0.00000000 0.00000000 0.00000000 0.00000000 0.49460815
9 -0.00918414 0.12313898 0.03705654 0.99998164 0.00000000
10 0.74582242 0.35523936 0.22318343 -0.41183121 0.00000000
11 0.13588284 0.40145033 0.19044093 -5.64648589 0.00000000
12 0.00620504 2.49464298 -0.61864112 4.62344393 0.00000000
13 0.00000000 0.00000000 0.00000000 0.00000000 -0.00547699
14 0.00000000 0.00000000 0.00000000 0.00000000 0.03209145
15 -0.02579044 0.03059745 -0.01575973 -0.05045843 0.00000000
16 0.00000000 0.00000000 0.00000000 0.00000000 -0.08441391
17 0.00000000 0.00000000 0.00000000 0.00000000 0.49460815
18 0.00918414 0.12313898 -0.03705654 0.99998164 0.00000000
6 7 8 9 10
1 0.00000000 0.37952539 0.00000000 0.00000000 0.58592621
2 0.00000000 -0.91258988 0.00000000 0.00000000 -29.37857503
3 0.00000000 0.47937783 0.00000000 0.00000000 3.06147168
4 -0.03209145 0.00000000 -0.01008653 -0.00169296 0.00000000
5 -0.00547699 0.00000000 0.00169296 -0.01008653 0.00000000
6 0.00000000 0.01456090 0.00000000 0.00000000 0.01461300
7 -0.49460815 0.00000000 1.94861194 0.32706263 0.00000000
8 -0.08441391 0.00000000 -0.32706263 1.94861194 0.00000000
9 0.00000000 1.18407922 0.00000000 0.00000000 -7.34042366
10 0.00000000 0.37952539 0.00000000 0.00000000 -0.58592621
11 0.00000000 -0.91258988 0.00000000 0.00000000 29.37857503
12 0.00000000 0.47937783 0.00000000 0.00000000 -3.06147168
13 -0.03209145 0.00000000 0.01008653 0.00169296 0.00000000
14 -0.00547699 0.00000000 -0.00169296 0.01008653 0.00000000
15 0.00000000 -0.01456090 0.00000000 0.00000000 0.01461300
16 -0.49460815 0.00000000 -1.94861194 -0.32706263 0.00000000
17 -0.08441391 0.00000000 0.32706263 -1.94861194 0.00000000
18 0.00000000 -1.18407922 0.00000000 0.00000000 -7.34042366
11 12 13 14 15
1 -1.32545641 -1.59464379 0.00000000 0.00000000 0.71026886
2 0.61613642 -25.71940465 0.00000000 0.00000000 -0.42355472
3 -0.21009723 0.77659446 0.00000000 0.00000000 0.14929183
4 0.00000000 0.00000000 -0.00340449 -0.66889527 0.00000000
5 0.00000000 0.00000000 -0.66889527 0.00340449 0.00000000
6 -0.01706592 0.43594308 0.00000000 0.00000000 -0.76310271
7 0.00000000 0.00000000 0.00165329 0.32482895 0.00000000
8 0.00000000 0.00000000 0.32482895 -0.00165329 0.00000000
9 1.01893640 -7.26301987 0.00000000 0.00000000 0.47962634
10 -1.32545641 1.59464379 0.00000000 0.00000000 0.71026886
11 0.61613642 25.71940465 0.00000000 0.00000000 -0.42355472
12 -0.21009723 -0.77659446 0.00000000 0.00000000 0.14929183
13 0.00000000 0.00000000 -0.00340449 -0.66889527 0.00000000
14 0.00000000 0.00000000 -0.66889527 0.00340449 0.00000000
15 0.01706592 0.43594308 0.00000000 0.00000000 0.76310271
16 0.00000000 0.00000000 0.00165329 0.32482895 0.00000000
17 0.00000000 0.00000000 0.32482895 -0.00165329 0.00000000
18 -1.01893640 -7.26301987 0.00000000 0.00000000 -0.47962634
16 17 18
1 0.00000000 0.00000000 -4.40419446
2 0.00000000 0.00000000 8.21676167
3 0.00000000 0.00000000 -0.45760412
4 1.06836490 0.04387190 0.00000000
5 -0.04387190 1.06836490 0.00000000
6 0.00000000 0.00000000 -2.16670343
7 -0.78074478 -0.03206092 0.00000000
8 0.03206092 -0.78074478 0.00000000
9 0.00000000 0.00000000 2.23118108
10 0.00000000 0.00000000 4.40419446
11 0.00000000 0.00000000 -8.21676167
12 0.00000000 0.00000000 0.45760412
13 -1.06836490 -0.04387190 0.00000000
14 0.04387190 -1.06836490 0.00000000
15 0.00000000 0.00000000 -2.16670343
16 0.78074478 0.03206092 0.00000000
17 -0.03206092 0.78074478 0.00000000
18 0.00000000 0.00000000 2.23118108
---------------------------------------
Kohn-Sham orbital energies
---------------------------------------
1
1 -0.50754345
2 -0.04992336
3 -0.01659842
4 0.05891725
5 0.09021837
6 0.09021837
7 0.24070631
8 0.28950215
9 0.28950215
10 0.37317762
11 0.45651574
12 0.89504761
13 1.18812635
14 1.18812635
15 1.63402621
16 1.81011927
17 1.81011927
18 3.18999394
-------------------------------------------------
ENSEMBLE ENERGIES
-------------------------------------------------
Ensemble energy: -0.9017775317 au
GIC Ensemble energy: -0.7869754996 au
-------------------------------------------------
-------------------------------------------------
INDIVIDUAL KINETIC ENERGIES
-------------------------------------------------
Kinetic energy state 1: 1.2012120289 au
Kinetic energy state 2: 0.4994452262 au
-------------------------------------------------
-------------------------------------------------
INDIVIDUAL POTENTIAL ENERGIES
-------------------------------------------------
Potential energy state 1: -3.7289291753 au
Potential energy state 2: -1.4523042429 au
-------------------------------------------------
-------------------------------------------------
INDIVIDUAL HARTREE ENERGIES
-------------------------------------------------
Hartree energy state 1: 1.3777228581 au
Hartree energy state 2: 0.4835430048 au
-------------------------------------------------
-------------------------------------------------
INDIVIDUAL EXCHANGE ENERGIES
-------------------------------------------------
Exchange energy state 1: -0.5789428348 au
Exchange energy state 2: -0.1285835621 au
-------------------------------------------------
-------------------------------------------------
INDIVIDUAL CORRELATION ENERGIES
-------------------------------------------------
Correlation energy state 1: -0.0952857975 au
Correlation energy state 2: -0.0519171404 au
-------------------------------------------------
-------------------------------------------------
ENSEMBLE DERIVATIVE CONTRIBUTIONS
-------------------------------------------------
x ensemble derivative state 1: 0.0000000000 au
c ensemble derivative state 1: 0.0000000000 au
xc ensemble derivative state 1: 0.0000000000 au
x ensemble derivative state 2: 0.0000000000 au
c ensemble derivative state 2: 0.0000000000 au
xc ensemble derivative state 2: 0.0000000000 au
-------------------------------------------------
-------------------------------------------------
INDIVIDUAL AND EXCITATION ENERGIES
-------------------------------------------------
Individual energy state 1: -1.1099372063 au
Individual energy state 2: 0.0644689999 au
-------------------------------------------------
Excitation energy 1 -> 2: 1.1744062062 au
x energy contribution : 0.4503592727 au
c energy contribution : 0.0433686571 au
xc energy contribution : 0.4937279298 au
x ensemble derivative : 0.0000000000 au
c ensemble derivative : 0.0000000000 au
xc ensemble derivative : 0.0000000000 au
-------------------------------------------------
Excitation energy 1 -> 2: 31.9572206200 eV
x energy contribution : 12.2549000173 eV
c energy contribution : 1.1801212690 eV
xc energy contribution : 13.4350212863 eV
x ensemble derivative : 0.0000000000 eV
c ensemble derivative : 0.0000000000 eV
xc ensemble derivative : 0.0000000000 eV
-------------------------------------------------
Total CPU time for GOC-RKS = 4.737 seconds
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