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FarDFT/Data/H2_aug-cc-pvdz_RS51_RVWN5_0.075.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 0.92500000
2 0.07500000
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 0.001616 seconds
1
2
3
6
9
10
11
12
15
Computed ERIs in 0.030051 seconds
Scaling integrals by 1.0000000000000000
Total CPU time for reading integrals = 0.011 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 | 4.8517148623 | -0.8657938680 | -0.1097633281 | 0.106365 | 2.000010 |
| 2 | -1.0314831641 | -0.4410396700 | -0.0830740377 | 0.122831 | 2.000000 |
| 3 | -1.0560608089 | -0.4712177003 | -0.0857753324 | 0.080188 | 2.000001 |
| 4 | -1.0733710381 | -0.5243503059 | -0.0903059085 | 0.001329 | 2.000001 |
| 5 | -1.0733803452 | -0.5257273462 | -0.0904305539 | 0.000176 | 2.000001 |
| 6 | -1.0733804095 | -0.5256227099 | -0.0904220461 | 0.000004 | 2.000001 |
------------------------------------------------------------------------------------------
-------------------------------------------------
Summary
-------------------------------------------------
One-electron energy: -2.3775400812 au
Kinetic energy: 1.0528220581 au
Potential energy: -3.4303621393 au
-------------------------------------------------
Two-electron energy: 0.5898739573 au
Coulomb energy: 1.2059187133 au
Exchange energy: -0.5256227099 au
Correlation energy: -0.0904220461 au
-------------------------------------------------
Electronic energy: -1.7876661238 au
Nuclear repulsion: 0.7142857143 au
Kohn-Sham energy: -1.0733804095 au
-------------------------------------------------
KS HOMO energy: -11.295022 eV
KS LUMO energy: -0.436643 eV
KS HOMO-LUMO gap: 10.858379 eV
-------------------------------------------------
-----------------------------------------
Kohn-Sham orbital coefficients
-----------------------------------------
1 2 3 4 5
1 -0.70525464 0.24905445 0.20506330 -0.39916277 0.00000000
2 -0.16009203 -0.41519583 0.24709600 -6.79752576 0.00000000
3 -0.01128303 3.25262831 -0.64345655 4.24716209 0.00000000
4 0.00000000 0.00000000 0.00000000 0.00000000 -0.01698364
5 0.00000000 0.00000000 0.00000000 0.00000000 0.01161816
6 -0.01966990 -0.02036079 0.01409310 0.05317637 0.00000000
7 0.00000000 0.00000000 0.00000000 0.00000000 -0.41886379
8 0.00000000 0.00000000 0.00000000 0.00000000 0.28653627
9 0.00909030 -0.25555135 -0.00102458 -1.24084656 0.00000000
10 -0.70525464 -0.24905445 0.20506330 0.39916277 0.00000000
11 -0.16009203 0.41519583 0.24709600 6.79752576 0.00000000
12 -0.01128303 -3.25262831 -0.64345655 -4.24716209 0.00000000
13 0.00000000 0.00000000 0.00000000 0.00000000 -0.01698364
14 0.00000000 0.00000000 0.00000000 0.00000000 0.01161816
15 0.01966990 -0.02036079 -0.01409310 0.05317637 0.00000000
16 0.00000000 0.00000000 0.00000000 0.00000000 -0.41886379
17 0.00000000 0.00000000 0.00000000 0.00000000 0.28653627
18 -0.00909030 -0.25555135 0.00102458 -1.24084656 0.00000000
6 7 8 9 10
1 0.00000000 0.36961729 0.00000000 0.00000000 0.54152399
2 0.00000000 -0.88358470 0.00000000 0.00000000 -29.99641671
3 0.00000000 0.44477947 0.00000000 0.00000000 2.90683935
4 0.01161816 0.00000000 0.01594126 0.00327529 0.00000000
5 0.01698364 0.00000000 -0.00327529 0.01594126 0.00000000
6 0.00000000 0.00766434 0.00000000 0.00000000 0.02330295
7 0.28653627 0.00000000 -1.93973758 -0.39853896 0.00000000
8 0.41886379 0.00000000 0.39853896 -1.93973758 0.00000000
9 0.00000000 1.22091973 0.00000000 0.00000000 -7.55277825
10 0.00000000 0.36961729 0.00000000 0.00000000 -0.54152399
11 0.00000000 -0.88358470 0.00000000 0.00000000 29.99641671
12 0.00000000 0.44477947 0.00000000 0.00000000 -2.90683935
13 0.01161816 0.00000000 -0.01594126 -0.00327529 0.00000000
14 0.01698364 0.00000000 0.00327529 -0.01594126 0.00000000
15 0.00000000 -0.00766434 0.00000000 0.00000000 0.02330295
16 0.28653627 0.00000000 1.93973758 0.39853896 0.00000000
17 0.41886379 0.00000000 -0.39853896 1.93973758 0.00000000
18 0.00000000 -1.22091973 0.00000000 0.00000000 -7.55277825
11 12 13 14 15
1 -1.36117310 -1.58398088 0.00000000 0.00000000 0.69467528
2 0.63923509 -24.76829812 0.00000000 0.00000000 -0.41297162
3 -0.21448909 0.71604132 0.00000000 0.00000000 0.14487701
4 0.00000000 0.00000000 -0.01040875 -0.66929856 0.00000000
5 0.00000000 0.00000000 -0.66929856 0.01040875 0.00000000
6 -0.01444396 0.45711483 0.00000000 0.00000000 -0.76347210
7 0.00000000 0.00000000 0.00491064 0.31576176 0.00000000
8 0.00000000 0.00000000 0.31576176 -0.00491064 0.00000000
9 0.97860775 -7.01652951 0.00000000 0.00000000 0.47262263
10 -1.36117310 1.58398088 0.00000000 0.00000000 0.69467528
11 0.63923509 24.76829812 0.00000000 0.00000000 -0.41297162
12 -0.21448909 -0.71604132 0.00000000 0.00000000 0.14487701
13 0.00000000 0.00000000 -0.01040875 -0.66929856 0.00000000
14 0.00000000 0.00000000 -0.66929856 0.01040875 0.00000000
15 0.01444396 0.45711483 0.00000000 0.00000000 0.76347210
16 0.00000000 0.00000000 0.00491064 0.31576176 0.00000000
17 0.00000000 0.00000000 0.31576176 -0.00491064 0.00000000
18 -0.97860775 -7.01652951 0.00000000 0.00000000 -0.47262263
16 17 18
1 0.00000000 0.00000000 -4.42214025
2 0.00000000 0.00000000 8.03213749
3 0.00000000 0.00000000 -0.45186250
4 1.06107087 0.13151680 0.00000000
5 -0.13151680 1.06107087 0.00000000
6 0.00000000 0.00000000 -2.16231511
7 -0.76436749 -0.09474123 0.00000000
8 0.09474123 -0.76436749 0.00000000
9 0.00000000 0.00000000 2.17839859
10 0.00000000 0.00000000 4.42214025
11 0.00000000 0.00000000 -8.03213749
12 0.00000000 0.00000000 0.45186250
13 -1.06107087 -0.13151680 0.00000000
14 0.13151680 -1.06107087 0.00000000
15 0.00000000 0.00000000 -2.16231511
16 0.76436749 0.09474123 0.00000000
17 -0.09474123 0.76436749 0.00000000
18 0.00000000 0.00000000 2.17839859
---------------------------------------
Kohn-Sham orbital energies
---------------------------------------
1
1 -0.41508440
2 -0.01604634
3 0.00530860
4 0.09233535
5 0.13055781
6 0.13055781
7 0.27968775
8 0.32574517
9 0.32574517
10 0.41302500
11 0.50613729
12 0.96087232
13 1.27000044
14 1.27000044
15 1.71579344
16 1.88577268
17 1.88577268
18 3.27614770
-------------------------------------------------
ENSEMBLE ENERGIES
-------------------------------------------------
Ensemble energy: -1.0733804095 au
GIC Ensemble energy: -1.0274840775 au
-------------------------------------------------
-------------------------------------------------
INDIVIDUAL KINETIC ENERGIES
-------------------------------------------------
Kinetic energy state 1: 1.1113881275 au
Kinetic energy state 2: 0.3305072018 au
-------------------------------------------------
-------------------------------------------------
INDIVIDUAL POTENTIAL ENERGIES
-------------------------------------------------
Potential energy state 1: -3.6146821561 au
Potential energy state 2: -1.1570819315 au
-------------------------------------------------
-------------------------------------------------
INDIVIDUAL HARTREE ENERGIES
-------------------------------------------------
Hartree energy state 1: 1.3211062478 au
Hartree energy state 2: 0.3972235483 au
-------------------------------------------------
-------------------------------------------------
INDIVIDUAL EXCHANGE ENERGIES
-------------------------------------------------
Exchange energy state 1: -0.5668723878 au
Exchange energy state 2: -0.0168766830 au
-------------------------------------------------
-------------------------------------------------
INDIVIDUAL CORRELATION ENERGIES
-------------------------------------------------
Correlation energy state 1: -0.0947412397 au
Correlation energy state 2: -0.0371519916 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: -1.1295156939 au
Individual energy state 2: 0.2309058582 au
-------------------------------------------------
Excitation energy 1 -> 2: 1.3604215521 au
x energy contribution : 0.5499957047 au
c energy contribution : 0.0575892480 au
xc energy contribution : 0.6075849528 au
x ensemble derivative : 0.0000000000 au
c ensemble derivative : 0.0000000000 au
xc ensemble derivative : 0.0000000000 au
-------------------------------------------------
Excitation energy 1 -> 2: 37.0189560047 eV
x energy contribution : 14.9661454303 eV
c energy contribution : 1.5670832592 eV
xc energy contribution : 16.5332286896 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 = 4.472 seconds
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