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FarDFT/Data/H2_aug-cc-pvdz_RS51_RVWN5_0.375.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 0.62500000
2 0.37500000
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 0.001238 seconds
1
2
3
6
9
10
11
12
15
Computed ERIs in 0.023943 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 | 3.2533267475 | -0.5974893308 | -0.0913941361 | 0.080955 | 2.000007 |
| 2 | -0.7971224727 | -0.3868594626 | -0.0769080129 | 0.050007 | 2.000000 |
| 3 | -0.8074278801 | -0.4344640443 | -0.0818320463 | 0.003528 | 2.000001 |
| 4 | -0.8076885886 | -0.4265676290 | -0.0808559322 | 0.001142 | 2.000001 |
| 5 | -0.8076997090 | -0.4280174885 | -0.0810142828 | 0.000023 | 2.000001 |
| 6 | -0.8076997167 | -0.4280331077 | -0.0810156851 | 0.000001 | 2.000001 |
------------------------------------------------------------------------------------------
-------------------------------------------------
Summary
-------------------------------------------------
One-electron energy: -1.9624450099 au
Kinetic energy: 0.9966726318 au
Potential energy: -2.9591176416 au
-------------------------------------------------
Two-electron energy: 0.4404595789 au
Coulomb energy: 0.9495083718 au
Exchange energy: -0.4280331077 au
Correlation energy: -0.0810156851 au
-------------------------------------------------
Electronic energy: -1.5219854310 au
Nuclear repulsion: 0.7142857143 au
Kohn-Sham energy: -0.8076997167 au
-------------------------------------------------
KS HOMO energy: -14.825862 eV
KS LUMO energy: -1.692827 eV
KS HOMO-LUMO gap: 13.133035 eV
-------------------------------------------------
-----------------------------------------
Kohn-Sham orbital coefficients
-----------------------------------------
1 2 3 4 5
1 0.76207244 -0.40831999 0.23380456 0.40989193 0.00000000
2 0.12529796 -0.67563263 0.16589403 5.15601802 0.00000000
3 0.00497975 -2.13531309 -0.60752613 -4.75335662 0.00000000
4 0.00000000 0.00000000 0.00000000 0.00000000 0.03679073
5 0.00000000 0.00000000 0.00000000 0.00000000 -0.00847573
6 0.02863523 0.03513217 0.01686668 -0.04858462 0.00000000
7 0.00000000 0.00000000 0.00000000 0.00000000 0.48647687
8 0.00000000 0.00000000 0.00000000 0.00000000 -0.11207299
9 -0.00933476 0.08288374 0.04901095 0.90364776 0.00000000
10 0.76207244 0.40831999 0.23380456 -0.40989193 0.00000000
11 0.12529796 0.67563263 0.16589403 -5.15601802 0.00000000
12 0.00497975 2.13531309 -0.60752613 4.75335662 0.00000000
13 0.00000000 0.00000000 0.00000000 0.00000000 0.03679073
14 0.00000000 0.00000000 0.00000000 0.00000000 -0.00847573
15 -0.02863523 0.03513217 -0.01686668 -0.04858462 0.00000000
16 0.00000000 0.00000000 0.00000000 0.00000000 0.48647687
17 0.00000000 0.00000000 0.00000000 0.00000000 -0.11207299
18 0.00933476 0.08288374 -0.04901095 0.90364776 0.00000000
6 7 8 9 10
1 0.00000000 0.38742693 0.00000000 0.00000000 0.60551122
2 0.00000000 -0.92551119 0.00000000 0.00000000 -29.06275504
3 0.00000000 0.49391214 0.00000000 0.00000000 3.12579520
4 0.00847573 0.00000000 0.00719624 -0.00156551 0.00000000
5 0.03679073 0.00000000 -0.00156551 -0.00719624 0.00000000
6 0.00000000 0.01803142 0.00000000 0.00000000 0.01104355
7 0.11207299 0.00000000 -1.92865913 0.41957215 0.00000000
8 0.48647687 0.00000000 0.41957215 1.92865913 0.00000000
9 0.00000000 1.16337849 0.00000000 0.00000000 -7.23601099
10 0.00000000 0.38742693 0.00000000 0.00000000 -0.60551122
11 0.00000000 -0.92551119 0.00000000 0.00000000 29.06275503
12 0.00000000 0.49391214 0.00000000 0.00000000 -3.12579520
13 0.00847573 0.00000000 -0.00719624 0.00156551 0.00000000
14 0.03679073 0.00000000 0.00156551 0.00719624 0.00000000
15 0.00000000 -0.01803142 0.00000000 0.00000000 0.01104355
16 0.11207299 0.00000000 1.92865913 -0.41957216 0.00000000
17 0.48647687 0.00000000 -0.41957216 -1.92865913 0.00000000
18 0.00000000 -1.16337849 0.00000000 0.00000000 -7.23601099
11 12 13 14 15
1 -1.30818218 -1.59851060 0.00000000 0.00000000 0.71732750
2 0.60255090 -26.14386353 0.00000000 0.00000000 -0.42862093
3 -0.20741443 0.80505330 0.00000000 0.00000000 0.15134266
4 0.00000000 0.00000000 0.08873426 -0.66271651 0.00000000
5 0.00000000 0.00000000 0.66271651 0.08873426 0.00000000
6 -0.01787030 0.42600790 0.00000000 0.00000000 -0.76288504
7 0.00000000 0.00000000 -0.04362509 0.32581631 0.00000000
8 0.00000000 0.00000000 -0.32581631 -0.04362509 0.00000000
9 1.04028566 -7.37244545 0.00000000 0.00000000 0.48336424
10 -1.30818218 1.59851060 0.00000000 0.00000000 0.71732750
11 0.60255092 26.14386353 0.00000000 0.00000000 -0.42862093
12 -0.20741443 -0.80505330 0.00000000 0.00000000 0.15134266
13 0.00000000 0.00000000 0.08873426 -0.66271651 0.00000000
14 0.00000000 0.00000000 0.66271651 0.08873426 0.00000000
15 0.01787031 0.42600790 0.00000000 0.00000000 0.76288504
16 0.00000000 0.00000000 -0.04362509 0.32581631 0.00000000
17 0.00000000 0.00000000 -0.32581631 -0.04362509 0.00000000
18 -1.04028566 -7.37244545 0.00000000 0.00000000 -0.48336424
16 17 18
1 0.00000000 0.00000000 -4.39571502
2 0.00000000 0.00000000 8.30429120
3 0.00000000 0.00000000 -0.46034673
4 -1.06703347 0.06941358 0.00000000
5 0.06941358 1.06703347 0.00000000
6 0.00000000 0.00000000 -2.16867390
7 0.78503117 -0.05106853 0.00000000
8 -0.05106853 -0.78503117 0.00000000
9 0.00000000 0.00000000 2.25617306
10 0.00000000 0.00000000 4.39571502
11 0.00000000 0.00000000 -8.30429120
12 0.00000000 0.00000000 0.46034673
13 1.06703347 -0.06941358 0.00000000
14 -0.06941358 -1.06703347 0.00000000
15 0.00000000 0.00000000 -2.16867390
16 -0.78503117 0.05106853 0.00000000
17 0.05106853 0.78503117 0.00000000
18 0.00000000 0.00000000 2.25617306
---------------------------------------
Kohn-Sham orbital energies
---------------------------------------
1
1 -0.54484039
2 -0.06221024
3 -0.02208349
4 0.05043428
5 0.07590332
6 0.07590332
7 0.22903599
8 0.27779879
9 0.27779879
10 0.36018082
11 0.43928273
12 0.87179989
13 1.15666540
14 1.15666540
15 1.60273866
16 1.78149690
17 1.78149690
18 3.15632732
-------------------------------------------------
ENSEMBLE ENERGIES
-------------------------------------------------
Ensemble energy: -0.8076997167 au
GIC Ensemble energy: -0.6820489978 au
-------------------------------------------------
-------------------------------------------------
INDIVIDUAL KINETIC ENERGIES
-------------------------------------------------
Kinetic energy state 1: 1.2387887299 au
Kinetic energy state 2: 0.5931458016 au
-------------------------------------------------
-------------------------------------------------
INDIVIDUAL POTENTIAL ENERGIES
-------------------------------------------------
Potential energy state 1: -3.7745453866 au
Potential energy state 2: -1.6000714000 au
-------------------------------------------------
-------------------------------------------------
INDIVIDUAL HARTREE ENERGIES
-------------------------------------------------
Hartree energy state 1: 1.4007903630 au
Hartree energy state 2: 0.5324403034 au
-------------------------------------------------
-------------------------------------------------
INDIVIDUAL EXCHANGE ENERGIES
-------------------------------------------------
Exchange energy state 1: -0.5784462588 au
Exchange energy state 2: -0.1773445226 au
-------------------------------------------------
-------------------------------------------------
INDIVIDUAL CORRELATION ENERGIES
-------------------------------------------------
Correlation energy state 1: -0.0951583914 au
Correlation energy state 2: -0.0574445080 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: -1.0942852296 au
Individual energy state 2: 0.0050113886 au
-------------------------------------------------
Excitation energy 1 -> 2: 1.0992966182 au
x energy contribution : 0.4011017362 au
c energy contribution : 0.0377138834 au
xc energy contribution : 0.4388156197 au
x ensemble derivative : 0.0000000000 au
c ensemble derivative : 0.0000000000 au
xc ensemble derivative : 0.0000000000 au
-------------------------------------------------
Excitation energy 1 -> 2: 29.9133846292 eV
x energy contribution : 10.9145341772 eV
c energy contribution : 1.0262470408 eV
xc energy contribution : 11.9407812180 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 = 4.515 seconds
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