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FarDFT/Data/H2_aug-cc-pvtz_RMFL20_RMFL20_0.4.out

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data
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 9
------------------
s-type shell with K = 3
Exponents Contraction
33.8700000000 0.0060680000
5.0950000000 0.0453080000
1.1590000000 0.2028220000
s-type shell with K = 1
Exponents Contraction
0.3258000000 1.0000000000
s-type shell with K = 1
Exponents Contraction
0.1027000000 1.0000000000
s-type shell with K = 1
Exponents Contraction
0.0252600000 1.0000000000
p-type shell with K = 1
Exponents Contraction
1.4070000000 1.0000000000
p-type shell with K = 1
Exponents Contraction
0.3880000000 1.0000000000
p-type shell with K = 1
Exponents Contraction
0.1020000000 1.0000000000
d-type shell with K = 1
Exponents Contraction
1.0570000000 1.0000000000
d-type shell with K = 1
Exponents Contraction
0.2470000000 1.0000000000
------------------
Atom n. 2
number of shells 9
------------------
s-type shell with K = 3
Exponents Contraction
33.8700000000 0.0060680000
5.0950000000 0.0453080000
1.1590000000 0.2028220000
s-type shell with K = 1
Exponents Contraction
0.3258000000 1.0000000000
s-type shell with K = 1
Exponents Contraction
0.1027000000 1.0000000000
s-type shell with K = 1
Exponents Contraction
0.0252600000 1.0000000000
p-type shell with K = 1
Exponents Contraction
1.4070000000 1.0000000000
p-type shell with K = 1
Exponents Contraction
0.3880000000 1.0000000000
p-type shell with K = 1
Exponents Contraction
0.1020000000 1.0000000000
d-type shell with K = 1
Exponents Contraction
1.0570000000 1.0000000000
d-type shell with K = 1
Exponents Contraction
0.2470000000 1.0000000000
------------------
Number of shells 18
------------------
------------------
Number of basis functions 50
------------------
----------------------------------------------------------
Number of states in ensemble = 2
----------------------------------------------------------
----------------------------------------------------------
Ensemble weights
----------------------------------------------------------
1
1 0.60000000
2 0.40000000
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
-----------------------------------------------------------------------
1-4 S 0.0000 0.0000 0.0000 3.38700000e+01 6.06800000e-03
5.09500000e+00 4.53080000e-02
1.15900000e+00 2.02822000e-01
3.25800000e-01 1.00000000e+00
1.02700000e-01 1.00000000e+00
2.52600000e-02 1.00000000e+00
-----------------------------------------------------------------------
5-13 P 0.0000 0.0000 0.0000 1.40700000e+00 1.00000000e+00
3.88000000e-01 1.00000000e+00
1.02000000e-01 1.00000000e+00
-----------------------------------------------------------------------
14-25 D 0.0000 0.0000 0.0000 1.05700000e+00 1.00000000e+00
2.47000000e-01 1.00000000e+00
-----------------------------------------------------------------------
26-29 S 0.0000 0.0000 1.4000 3.38700000e+01 6.06800000e-03
5.09500000e+00 4.53080000e-02
1.15900000e+00 2.02822000e-01
3.25800000e-01 1.00000000e+00
1.02700000e-01 1.00000000e+00
2.52600000e-02 1.00000000e+00
-----------------------------------------------------------------------
30-38 P 0.0000 0.0000 1.4000 1.40700000e+00 1.00000000e+00
3.88000000e-01 1.00000000e+00
1.02000000e-01 1.00000000e+00
-----------------------------------------------------------------------
39-50 D 0.0000 0.0000 1.4000 1.05700000e+00 1.00000000e+00
2.47000000e-01 1.00000000e+00
-----------------------------------------------------------------------
171 significant shell pairs computed in 0.015382 seconds
1
2
3
4
7
10
13
19
25
26
27
28
29
32
35
38
44
Computed ERIs in 1.010951 seconds
Scaling integrals by 1.0000000000000000
Total CPU time for reading integrals = 0.788 seconds
Lowdin orthogonalization
----------------------------------------------------------
Quadrature grid: SG-1
----------------------------------------------------------
Radial precision = 0.1E-06
Number of radial points = 86
Number of angular points = 194
Total number of points = 16684
************************************************
* Restricted Kohn-Sham calculation *
* *** for ensembles *** *
************************************************
*******************************************************************
* EXCHANGE RUNG *
*******************************************************************
* 1st rung of Jacob's ladder: local-density approximation (LDA) *
* You have selected the following functional: RMFL20 *
*******************************************************************
*******************************************************************
* CORRELATION RUNG *
*******************************************************************
* 1st rung of Jacob's ladder: local-density approximation (LDA) *
* You have selected the following functional: RMFL20 *
*******************************************************************
------------------------------------------------------------------------------------------
| # | E(KS) | Ex(KS) | Ec(KS) | Conv | nEl |
------------------------------------------------------------------------------------------
| 1 | 14.1482509088 | -0.7544207984 | -0.0713892753 | 0.140511 | 2.000011 |
| 2 | -0.7978832118 | -0.4143319025 | -0.0547129617 | 0.049665 | 2.000000 |
| 3 | -0.8196881821 | -0.4783644354 | -0.0591172528 | 0.009628 | 2.000000 |
| 4 | -0.8203011500 | -0.4877362182 | -0.0597867477 | 0.000746 | 2.000000 |
| 5 | -0.8203081480 | -0.4890130359 | -0.0598751452 | 0.000018 | 2.000000 |
| 6 | -0.8203081544 | -0.4890401661 | -0.0598777386 | 0.000008 | 2.000000 |
------------------------------------------------------------------------------------------
-------------------------------------------------
Summary
-------------------------------------------------
One-electron energy: -1.9472065527 au
Kinetic energy: 1.0578259012 au
Potential energy: -3.0050324539 au
-------------------------------------------------
Two-electron energy: 0.4126126841 au
Coulomb energy: 0.9615305888 au
Exchange energy: -0.4890401661 au
Correlation energy: -0.0598777386 au
-------------------------------------------------
Electronic energy: -1.5345938687 au
Nuclear repulsion: 0.7142857143 au
Kohn-Sham energy: -0.8203081544 au
-------------------------------------------------
KS HOMO energy: -15.572115 eV
KS LUMO energy: -1.952476 eV
KS HOMO-LUMO gap: 13.619639 eV
-------------------------------------------------
-----------------------------------------
Kohn-Sham orbital coefficients
-----------------------------------------
1 2 3 4 5
1 0.91532610 -0.41879847 0.19972663 -0.26843525 0.00000000
2 0.29086553 -0.19767602 0.05573586 0.35261056 0.00000000
3 0.08719655 1.26339464 0.22516903 2.31184166 0.00000000
4 -0.00099466 -1.59142193 -0.59060505 5.43773541 0.00000000
5 0.00000000 0.00000000 0.00000000 0.00000000 -0.01972197
6 0.00000000 0.00000000 0.00000000 0.00000000 -0.00112276
7 0.01620569 0.01328632 0.00654298 0.01047185 0.00000000
8 0.00000000 0.00000000 0.00000000 0.00000000 -0.04428971
9 0.00000000 0.00000000 0.00000000 0.00000000 -0.00252140
10 0.02373638 0.08065680 0.02356775 0.20283365 0.00000000
11 0.00000000 0.00000000 0.00000000 0.00000000 -0.48219791
12 0.00000000 0.00000000 0.00000000 0.00000000 -0.02745135
13 0.00424315 0.57291940 0.18190060 1.04115053 0.00000000
14 0.00053055 -0.00001323 -0.00627861 0.00594899 0.00000000
15 0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000
16 0.00000000 0.00000000 0.00000000 0.00000000 -0.00348431
17 0.00053054 -0.00001324 -0.00627863 0.00594900 0.00000000
18 0.00000000 0.00000000 0.00000000 0.00000000 -0.00019836
19 0.00344269 0.00606699 -0.00499561 0.01731886 0.00000000
20 0.00012206 -0.00652512 -0.05349566 0.07986363 0.00000000
21 0.00000001 -0.00000004 -0.00000001 -0.00000002 0.00000000
22 0.00000000 0.00000000 0.00000000 0.00000000 0.01087201
23 0.00012195 -0.00652458 -0.05349549 0.07986391 0.00000000
24 0.00000000 0.00000000 0.00000000 0.00000000 0.00061894
25 0.00596035 0.01385793 -0.02621982 0.17175861 0.00000000
26 0.91532610 0.41879847 0.19972663 0.26843525 0.00000000
27 0.29086553 0.19767602 0.05573586 -0.35261056 0.00000000
28 0.08719655 -1.26339464 0.22516903 -2.31184166 0.00000000
29 -0.00099466 1.59142193 -0.59060505 -5.43773541 0.00000000
30 0.00000000 0.00000000 0.00000000 0.00000000 -0.01972197
31 0.00000000 0.00000000 0.00000000 0.00000000 -0.00112276
32 -0.01620569 0.01328632 -0.00654298 0.01047185 0.00000000
33 0.00000000 0.00000000 0.00000000 0.00000000 -0.04428971
34 0.00000000 0.00000000 0.00000000 0.00000000 -0.00252140
35 -0.02373638 0.08065680 -0.02356775 0.20283365 0.00000000
36 0.00000000 0.00000000 0.00000000 0.00000000 -0.48219791
37 0.00000000 0.00000000 0.00000000 0.00000000 -0.02745135
38 -0.00424315 0.57291940 -0.18190060 1.04115053 0.00000000
39 0.00053055 0.00001323 -0.00627861 -0.00594899 0.00000000
40 0.00000000 -0.00000000 0.00000000 0.00000000 0.00000000
41 0.00000000 0.00000000 0.00000000 0.00000000 0.00348431
42 0.00053054 0.00001324 -0.00627863 -0.00594900 0.00000000
43 0.00000000 0.00000000 0.00000000 0.00000000 0.00019836
44 0.00344269 -0.00606699 -0.00499561 -0.01731886 0.00000000
45 0.00012206 0.00652512 -0.05349566 -0.07986363 0.00000000
46 0.00000001 0.00000004 -0.00000001 0.00000002 0.00000000
47 0.00000000 0.00000000 0.00000000 0.00000000 -0.01087201
48 0.00012195 0.00652458 -0.05349549 -0.07986391 0.00000000
49 0.00000000 0.00000000 0.00000000 0.00000000 -0.00061894
50 0.00596035 -0.01385793 -0.02621982 -0.17175861 0.00000000
6 7 8 9 10
1 0.00000000 -0.50823859 0.00000000 0.00000000 0.58198276
2 0.00000000 -0.24731736 0.00000000 0.00000000 0.94481590
3 0.00000000 1.99243861 0.00000000 0.00000000 -1.53819682
4 0.00000000 -0.73266051 0.00000000 0.00000000 0.21126922
5 0.00112277 0.00000000 0.01100739 -0.00062833 0.00000000
6 -0.01972200 0.00000000 0.00062833 0.01100741 0.00000000
7 0.00000000 0.00091230 0.00000000 0.00000000 0.00638972
8 0.00252139 0.00000000 -0.31889953 0.01820367 0.00000000
9 -0.04428966 0.00000000 -0.01820364 -0.31889995 0.00000000
10 0.00000000 -0.16389063 0.00000000 0.00000000 -0.07215573
11 0.02745135 0.00000000 -2.90063128 0.16557590 0.00000000
12 -0.48219794 0.00000000 -0.16557585 -2.90063229 0.00000000
13 0.00000000 -1.30238540 0.00000000 0.00000000 -2.01119768
14 0.00000000 -0.03011923 0.00000000 0.00000000 0.04254545
15 0.00000000 -0.00000000 0.00000000 0.00000000 0.00000000
16 0.00019836 0.00000000 0.00058005 -0.00003311 0.00000000
17 0.00000000 -0.03011920 0.00000000 0.00000000 0.04254540
18 -0.00348431 0.00000000 0.00003311 0.00058006 0.00000000
19 0.00000000 -0.03767931 0.00000000 0.00000000 0.05787955
20 0.00000000 -0.22846206 0.00000000 0.00000000 0.50312969
21 0.00000000 0.00000002 0.00000000 0.00000000 -0.00000003
22 -0.00061894 0.00000000 -0.31932425 0.01822792 0.00000000
23 0.00000000 -0.22846230 0.00000000 0.00000000 0.50313016
24 0.01087204 0.00000000 -0.01822789 -0.31932477 0.00000000
25 0.00000000 -0.52691428 0.00000000 0.00000000 0.20221397
26 0.00000000 -0.50823859 0.00000000 0.00000000 0.58198276
27 0.00000000 -0.24731736 0.00000000 0.00000000 0.94481590
28 0.00000000 1.99243861 0.00000000 0.00000000 -1.53819683
29 0.00000000 -0.73266051 0.00000000 0.00000000 0.21126922
30 0.00112277 0.00000000 -0.01100739 0.00062833 0.00000000
31 -0.01972200 0.00000000 -0.00062833 -0.01100741 0.00000000
32 0.00000000 -0.00091230 0.00000000 0.00000000 -0.00638972
33 0.00252139 0.00000000 0.31889953 -0.01820367 0.00000000
34 -0.04428966 0.00000000 0.01820364 0.31889995 0.00000000
35 0.00000000 0.16389063 0.00000000 0.00000000 0.07215573
36 0.02745135 0.00000000 2.90063128 -0.16557590 0.00000000
37 -0.48219794 0.00000000 0.16557585 2.90063229 0.00000000
38 0.00000000 1.30238540 0.00000000 0.00000000 2.01119768
39 0.00000000 -0.03011923 0.00000000 0.00000000 0.04254545
40 0.00000000 -0.00000000 0.00000000 0.00000000 0.00000000
41 -0.00019836 0.00000000 0.00058005 -0.00003311 0.00000000
42 0.00000000 -0.03011920 0.00000000 0.00000000 0.04254540
43 0.00348431 0.00000000 0.00003311 0.00058006 0.00000000
44 0.00000000 -0.03767931 0.00000000 0.00000000 0.05787955
45 0.00000000 -0.22846206 0.00000000 0.00000000 0.50312969
46 0.00000000 0.00000002 0.00000000 0.00000000 -0.00000003
47 0.00061894 0.00000000 -0.31932425 0.01822792 0.00000000
48 0.00000000 -0.22846230 0.00000000 0.00000000 0.50313016
49 -0.01087204 0.00000000 -0.01822789 -0.31932477 0.00000000
50 0.00000000 -0.52691428 0.00000000 0.00000000 0.20221397
11 12 13 14 15
1 -0.52969147 -0.82376481 -0.00000085 -0.00000010 -0.06851669
2 -3.16113068 -2.33824633 -0.00000075 -0.00000009 0.58475591
3 -58.58436884 85.21049474 0.00000643 0.00000073 2.19800291
4 -3.85386399 -0.50108315 -0.00000085 -0.00000010 -0.39121442
5 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
6 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
7 -0.00223223 0.04140276 0.00000007 0.00000001 0.06942413
8 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
9 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
10 -1.26778485 0.75062062 -0.00000019 -0.00000002 -0.33002763
11 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
12 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
13 -14.19603804 17.82551418 0.00000044 0.00000005 -1.74950362
14 0.00816462 -0.08076625 0.02540048 0.00000280 -0.06709902
15 -0.00000000 -0.00000000 -0.00000327 0.02933000 -0.00000000
16 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
17 0.00816464 -0.08076620 -0.02540096 -0.00000286 -0.06709897
18 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
19 -0.04753739 -0.02297174 -0.00000028 -0.00000003 -0.07989399
20 0.38894172 -1.99662671 -0.46808651 -0.00005239 -0.39088356
21 -0.00000001 0.00000004 0.00006020 -0.54049716 0.00000007
22 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
23 0.38894190 -1.99662729 0.46808217 0.00005189 -0.39088459
24 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
25 -0.37568435 -1.50676044 -0.00000249 -0.00000028 -1.87488589
26 0.52969147 0.82376481 -0.00000085 -0.00000010 -0.06851669
27 3.16113068 2.33824633 -0.00000075 -0.00000009 0.58475591
28 58.58436884 -85.21049474 0.00000643 0.00000073 2.19800291
29 3.85386399 0.50108315 -0.00000085 -0.00000010 -0.39121442
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
31 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
32 -0.00223223 0.04140276 -0.00000007 -0.00000001 -0.06942413
33 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
34 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
35 -1.26778485 0.75062062 0.00000019 0.00000002 0.33002763
36 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
37 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
38 -14.19603804 17.82551418 -0.00000044 -0.00000005 1.74950362
39 -0.00816462 0.08076625 0.02540048 0.00000280 -0.06709902
40 0.00000000 0.00000000 -0.00000327 0.02933000 -0.00000000
41 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
42 -0.00816464 0.08076620 -0.02540096 -0.00000286 -0.06709897
43 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
44 0.04753739 0.02297174 -0.00000028 -0.00000003 -0.07989399
45 -0.38894172 1.99662671 -0.46808651 -0.00005239 -0.39088356
46 0.00000001 -0.00000004 0.00006020 -0.54049716 0.00000007
47 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
48 -0.38894190 1.99662729 0.46808217 0.00005189 -0.39088459
49 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
50 0.37568435 1.50676044 -0.00000249 -0.00000028 -1.87488589
16 17 18 19 20
1 0.00000000 0.00000000 0.00000000 0.00000000 0.24616057
2 0.00000000 0.00000000 0.00000000 0.00000000 0.90404165
3 0.00000000 0.00000000 0.00000000 0.00000000 -2.61107412
4 0.00000000 0.00000000 0.00000000 0.00000000 0.22161755
5 -0.02118120 0.00120129 0.06337209 -0.00360828 0.00000000
6 -0.00120129 -0.02118118 0.00360828 0.06337211 0.00000000
7 0.00000000 0.00000000 0.00000000 0.00000000 0.00015687
8 0.62963431 -0.03570979 -0.89428658 0.05091891 0.00000000
9 0.03570979 0.62963433 -0.05091891 -0.89428670 0.00000000
10 0.00000000 0.00000000 0.00000000 0.00000000 -0.14887244
11 -0.42381008 0.02403644 -2.82718985 0.16097454 0.00000000
12 -0.02403644 -0.42381005 -0.16097459 -2.82718898 0.00000000
13 0.00000000 0.00000000 0.00000000 0.00000000 -1.65649941
14 0.00000000 0.00000000 0.00000000 0.00000000 0.12693238
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
16 -0.00505590 0.00028675 -0.01502533 0.00085551 0.00000000
17 0.00000000 0.00000000 0.00000000 0.00000000 0.12693234
18 -0.00028675 -0.00505589 -0.00085551 -0.01502536 0.00000000
19 0.00000000 0.00000000 0.00000000 0.00000000 0.13356949
20 0.00000000 0.00000000 0.00000000 0.00000000 1.35645181
21 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000006
22 0.16438511 -0.00932312 -1.36534055 0.07773978 0.00000000
23 0.00000000 0.00000000 0.00000000 0.00000000 1.35645278
24 0.00932312 0.16438505 -0.07773978 -1.36534053 0.00000000
25 0.00000000 0.00000000 0.00000000 0.00000000 0.16748147
26 0.00000000 0.00000000 0.00000000 0.00000000 0.24616057
27 0.00000000 0.00000000 0.00000000 0.00000000 0.90404165
28 0.00000000 0.00000000 0.00000000 0.00000000 -2.61107412
29 0.00000000 0.00000000 0.00000000 0.00000000 0.22161755
30 -0.02118120 0.00120129 -0.06337209 0.00360828 0.00000000
31 -0.00120129 -0.02118118 -0.00360828 -0.06337211 0.00000000
32 0.00000000 0.00000000 0.00000000 0.00000000 -0.00015687
33 0.62963431 -0.03570979 0.89428658 -0.05091891 0.00000000
34 0.03570979 0.62963433 0.05091891 0.89428670 0.00000000
35 0.00000000 0.00000000 0.00000000 0.00000000 0.14887244
36 -0.42381008 0.02403644 2.82718985 -0.16097454 0.00000000
37 -0.02403644 -0.42381005 0.16097459 2.82718898 0.00000000
38 0.00000000 0.00000000 0.00000000 0.00000000 1.65649941
39 0.00000000 0.00000000 0.00000000 0.00000000 0.12693238
40 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
41 0.00505590 -0.00028675 -0.01502533 0.00085551 0.00000000
42 0.00000000 0.00000000 0.00000000 0.00000000 0.12693234
43 0.00028675 0.00505589 -0.00085551 -0.01502536 0.00000000
44 0.00000000 0.00000000 0.00000000 0.00000000 0.13356949
45 0.00000000 0.00000000 0.00000000 0.00000000 1.35645181
46 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000006
47 -0.16438511 0.00932312 -1.36534055 0.07773978 0.00000000
48 0.00000000 0.00000000 0.00000000 0.00000000 1.35645278
49 -0.00932312 -0.16438505 -0.07773978 -1.36534053 0.00000000
50 0.00000000 0.00000000 0.00000000 0.00000000 0.16748147
21 22 23 24 25
1 0.24807855 -0.00000004 -0.00000030 0.00000000 0.00000000
2 -9.74517908 0.00000083 0.00000721 0.00000000 0.00000000
3 -32.60629918 0.00001545 0.00013499 0.00000000 0.00000000
4 -2.10698372 -0.00000005 -0.00000044 0.00000000 0.00000000
5 0.00000000 0.00000000 0.00000000 -0.04118295 -0.00234562
6 0.00000000 0.00000000 0.00000000 -0.00234562 0.04118294
7 -0.04976598 0.00000001 0.00000011 0.00000000 0.00000000
8 0.00000000 0.00000000 0.00000000 0.59751228 0.03403199
9 0.00000000 0.00000000 0.00000000 0.03403199 -0.59751225
10 -3.73002952 0.00000059 0.00000510 0.00000000 0.00000000
11 0.00000000 0.00000000 0.00000000 -0.17932475 -0.01021364
12 0.00000000 0.00000000 0.00000000 -0.01021364 0.17932474
13 -8.47023949 0.00000317 0.00002769 0.00000000 0.00000000
14 -0.00538037 -0.00000121 0.04018489 0.00000000 0.00000000
15 0.00000000 0.04640195 0.00000136 0.00000000 0.00000000
16 0.00000000 0.00000000 0.00000000 0.03036956 0.00172973
17 -0.00538039 0.00000114 -0.04018546 0.00000000 0.00000000
18 0.00000000 0.00000000 0.00000000 0.00172973 -0.03036955
19 -0.19317228 0.00000000 0.00000000 0.00000000 0.00000000
20 0.04576087 0.00003864 -1.34497761 0.00000000 0.00000000
21 0.00000001 -1.55303903 -0.00004546 0.00000000 0.00000000
22 0.00000000 0.00000000 0.00000000 -1.16090717 -0.06612078
23 0.04576070 -0.00004010 1.34496480 0.00000000 0.00000000
24 0.00000000 0.00000000 0.00000000 -0.06612078 1.16090717
25 -2.47242531 -0.00000022 -0.00000195 0.00000000 0.00000000
26 -0.24807855 0.00000004 0.00000030 0.00000000 0.00000000
27 9.74517908 -0.00000083 -0.00000721 0.00000000 0.00000000
28 32.60629918 -0.00001545 -0.00013499 0.00000000 0.00000000
29 2.10698372 0.00000005 0.00000044 0.00000000 0.00000000
30 0.00000000 0.00000000 0.00000000 -0.04118295 -0.00234562
31 0.00000000 0.00000000 0.00000000 -0.00234562 0.04118294
32 -0.04976598 0.00000001 0.00000011 0.00000000 0.00000000
33 0.00000000 0.00000000 0.00000000 0.59751228 0.03403199
34 0.00000000 0.00000000 0.00000000 0.03403199 -0.59751225
35 -3.73002952 0.00000059 0.00000510 0.00000000 0.00000000
36 0.00000000 0.00000000 0.00000000 -0.17932475 -0.01021364
37 0.00000000 0.00000000 0.00000000 -0.01021364 0.17932474
38 -8.47023949 0.00000317 0.00002769 0.00000000 0.00000000
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50 2.47242531 0.00000022 0.00000195 0.00000000 0.00000000
26 27 28 29 30
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2 -6.00160823 2.18154070 0.00000000 0.00000000 28.65484795
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15 0.00000001 0.00000000 0.00000000 0.00000000 0.00000000
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18 0.00000000 0.00000000 -0.00481144 -0.08476633 0.00000000
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26 -0.20512794 -0.41901163 0.00000000 0.00000000 -1.36228716
27 6.00160823 2.18154070 0.00000000 0.00000000 -28.65484795
28 75.59377242 1.24222580 0.00000000 0.00000000 -36.83708646
29 -0.14049427 -0.18969282 0.00000000 0.00000000 -1.08063469
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50 -0.92604853 -2.46433653 0.00000000 0.00000000 -2.02931544
31 32 33 34 35
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2 2.14436026 -21.05015073 0.00000000 0.00000000 -0.00000057
3 2.50215782 -47.98811359 0.00000000 0.00000000 -0.00000052
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21 -0.00000000 0.00000001 0.00000000 0.00000000 -0.00004002
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26 -6.59898212 -5.48846132 0.00000000 0.00000000 0.00000136
27 2.14436026 21.05015073 0.00000000 0.00000000 -0.00000057
28 2.50215782 47.98811359 0.00000000 0.00000000 -0.00000052
29 -0.20630938 -0.43437400 0.00000000 0.00000000 0.00000004
30 0.00000000 0.00000000 0.63169143 0.03567058 0.00000000
31 0.00000000 0.00000000 0.03567058 -0.63169143 0.00000000
32 -0.00852128 -0.55785358 0.00000000 0.00000000 0.00000001
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35 -0.43022524 -9.17240558 0.00000000 0.00000000 0.00000005
36 0.00000000 0.00000000 0.16568750 0.00935610 0.00000000
37 0.00000000 0.00000000 0.00935610 -0.16568750 0.00000000
38 -0.75267182 -9.40579114 0.00000000 0.00000000 0.00000012
39 -0.53753145 -0.66480921 0.00000000 0.00000000 0.59161265
40 0.00000001 0.00000001 0.00000000 0.00000000 0.00010914
41 0.00000000 0.00000000 -0.33167134 -0.01872894 0.00000000
42 -0.53753167 -0.66480933 0.00000000 0.00000000 -0.59161236
43 0.00000000 0.00000000 -0.01872894 0.33167134 0.00000000
44 -0.88372008 0.25862247 0.00000000 0.00000000 0.00000020
45 -1.57367113 -4.18753554 0.00000000 0.00000000 -0.21693349
46 -0.00000000 -0.00000001 0.00000000 0.00000000 -0.00004002
47 0.00000000 0.00000000 0.16322637 0.00921713 0.00000000
48 -1.57367108 -4.18753546 0.00000000 0.00000000 0.21693417
49 0.00000000 0.00000000 0.00921713 -0.16322637 0.00000000
50 -0.79207741 -1.36545039 0.00000000 0.00000000 0.00000021
36 37 38 39 40
1 0.00000015 -0.08492724 0.00000028 -0.00000003 0.00000000
2 -0.00000006 1.88145017 -0.00000406 0.00000046 0.00000000
3 -0.00000006 0.63637331 -0.00000641 0.00000073 0.00000000
4 0.00000000 -0.08644144 -0.00000001 0.00000000 0.00000000
5 0.00000000 0.00000000 0.00000000 0.00000000 0.69176125
6 0.00000000 0.00000000 0.00000000 0.00000000 0.03914949
7 -0.00000000 1.00153416 -0.00000005 0.00000001 0.00000000
8 0.00000000 0.00000000 0.00000000 0.00000000 -0.47543382
9 0.00000000 0.00000000 0.00000000 0.00000000 -0.02690667
10 -0.00000001 -2.16425925 -0.00000179 0.00000020 0.00000000
11 0.00000000 0.00000000 0.00000000 0.00000000 0.11379156
12 0.00000000 0.00000000 0.00000000 0.00000000 0.00643991
13 -0.00000001 -0.73014213 -0.00000131 0.00000015 0.00000000
14 -0.00009450 -0.06363231 0.82018303 0.00013908 0.00000000
15 0.68313528 0.00000000 0.00016061 -0.94706563 0.00000000
16 0.00000000 0.00000000 0.00000000 0.00000000 -0.61287878
17 0.00009453 -0.06363233 -0.82018276 -0.00013911 0.00000000
18 0.00000000 0.00000000 0.00000000 0.00000000 -0.03468522
19 0.00000002 -0.52261295 -0.00000007 0.00000001 0.00000000
20 0.00003470 -0.13668186 -0.46295736 -0.00007857 0.00000000
21 -0.25049378 -0.00000000 -0.00009066 0.53457758 0.00000000
22 0.00000000 0.00000000 0.00000000 0.00000000 0.37202876
23 -0.00003462 -0.13668185 0.46295847 0.00007845 0.00000000
24 0.00000000 0.00000000 0.00000000 0.00000000 0.02105457
25 0.00000002 -1.57859909 0.00000005 -0.00000001 0.00000000
26 0.00000015 -0.08492724 -0.00000028 0.00000003 0.00000000
27 -0.00000006 1.88145017 0.00000406 -0.00000046 0.00000000
28 -0.00000006 0.63637331 0.00000641 -0.00000073 0.00000000
29 0.00000000 -0.08644144 0.00000001 -0.00000000 0.00000000
30 0.00000000 0.00000000 0.00000000 0.00000000 0.69176125
31 0.00000000 0.00000000 0.00000000 0.00000000 0.03914949
32 0.00000000 -1.00153416 -0.00000005 0.00000001 0.00000000
33 0.00000000 0.00000000 0.00000000 0.00000000 -0.47543382
34 0.00000000 0.00000000 0.00000000 0.00000000 -0.02690667
35 0.00000001 2.16425925 -0.00000179 0.00000020 0.00000000
36 0.00000000 0.00000000 0.00000000 0.00000000 0.11379156
37 0.00000000 0.00000000 0.00000000 0.00000000 0.00643991
38 0.00000001 0.73014213 -0.00000131 0.00000015 0.00000000
39 -0.00009450 -0.06363231 -0.82018303 -0.00013908 0.00000000
40 0.68313528 0.00000000 -0.00016061 0.94706563 0.00000000
41 0.00000000 0.00000000 0.00000000 0.00000000 0.61287878
42 0.00009453 -0.06363233 0.82018276 0.00013911 0.00000000
43 0.00000000 0.00000000 0.00000000 0.00000000 0.03468522
44 0.00000002 -0.52261295 0.00000007 -0.00000001 0.00000000
45 0.00003470 -0.13668186 0.46295736 0.00007857 0.00000000
46 -0.25049378 -0.00000000 0.00009066 -0.53457758 0.00000000
47 0.00000000 0.00000000 0.00000000 0.00000000 -0.37202876
48 -0.00003462 -0.13668185 -0.46295847 -0.00007845 0.00000000
49 0.00000000 0.00000000 0.00000000 0.00000000 -0.02105457
50 0.00000002 -1.57859909 -0.00000005 0.00000001 0.00000000
41 42 43 44 45
1 0.00000000 0.00000000 0.00000000 -3.96959136 -4.76820485
2 0.00000000 0.00000000 0.00000000 -20.02930187 3.97254054
3 0.00000000 0.00000000 0.00000000 -10.57800607 2.00078087
4 0.00000000 0.00000000 0.00000000 -0.74629757 -0.16323914
5 -0.03914949 -0.60705762 -0.03444981 0.00000000 0.00000000
6 0.69176125 -0.03444981 0.60705765 0.00000000 0.00000000
7 0.00000000 0.00000000 0.00000000 0.27633187 -0.09760807
8 0.02690667 3.27492395 0.18584813 0.00000000 0.00000000
9 -0.47543383 0.18584812 -3.27492403 0.00000000 0.00000000
10 0.00000000 0.00000000 0.00000000 -9.97987237 0.66567595
11 -0.00643991 0.75277240 0.04271896 0.00000000 0.00000000
12 0.11379156 0.04271896 -0.75277241 0.00000000 0.00000000
13 0.00000000 0.00000000 0.00000000 -2.87102730 0.38522579
14 0.00000000 0.00000000 0.00000000 0.00582707 -1.77092757
15 0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000
16 0.03468522 1.00445146 0.05700145 0.00000000 0.00000000
17 0.00000000 0.00000000 0.00000000 0.00582715 -1.77092759
18 -0.61287878 0.05700145 -1.00445143 0.00000000 0.00000000
19 0.00000000 0.00000000 0.00000000 -1.63926543 -1.26881546
20 0.00000000 0.00000000 0.00000000 0.25797359 -1.39884507
21 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000
22 -0.02105457 1.02449162 0.05813871 0.00000000 0.00000000
23 0.00000000 0.00000000 0.00000000 0.25797354 -1.39884506
24 0.37202877 0.05813871 -1.02449165 0.00000000 0.00000000
25 0.00000000 0.00000000 0.00000000 -1.77107302 -0.89549905
26 0.00000000 0.00000000 0.00000000 3.96959136 -4.76820485
27 0.00000000 0.00000000 0.00000000 20.02930187 3.97254054
28 0.00000000 0.00000000 0.00000000 10.57800607 2.00078087
29 0.00000000 0.00000000 0.00000000 0.74629757 -0.16323914
30 -0.03914949 0.60705762 0.03444981 0.00000000 0.00000000
31 0.69176125 0.03444981 -0.60705765 0.00000000 0.00000000
32 0.00000000 0.00000000 0.00000000 0.27633187 0.09760807
33 0.02690667 -3.27492395 -0.18584813 0.00000000 0.00000000
34 -0.47543383 -0.18584812 3.27492403 0.00000000 0.00000000
35 0.00000000 0.00000000 0.00000000 -9.97987237 -0.66567595
36 -0.00643991 -0.75277240 -0.04271896 0.00000000 0.00000000
37 0.11379156 -0.04271896 0.75277241 0.00000000 0.00000000
38 0.00000000 0.00000000 0.00000000 -2.87102730 -0.38522579
39 0.00000000 0.00000000 0.00000000 -0.00582707 -1.77092757
40 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
41 -0.03468522 1.00445146 0.05700145 0.00000000 0.00000000
42 0.00000000 0.00000000 0.00000000 -0.00582715 -1.77092759
43 0.61287878 0.05700145 -1.00445143 0.00000000 0.00000000
44 0.00000000 0.00000000 0.00000000 1.63926543 -1.26881546
45 0.00000000 0.00000000 0.00000000 -0.25797359 -1.39884507
46 0.00000000 0.00000000 0.00000000 -0.00000000 -0.00000000
47 0.02105457 1.02449162 0.05813871 0.00000000 0.00000000
48 0.00000000 0.00000000 0.00000000 -0.25797354 -1.39884506
49 -0.37202877 0.05813871 -1.02449165 0.00000000 0.00000000
50 0.00000000 0.00000000 0.00000000 1.77107302 -0.89549905
46 47 48 49 50
1 0.00000000 0.00000000 2.59495465 -5.95151341 14.50221645
2 0.00000000 0.00000000 -19.11206032 0.25453948 9.67880410
3 0.00000000 0.00000000 -31.40917017 0.33089859 -4.40070051
4 0.00000000 0.00000000 0.35866747 -0.03862370 0.65345507
5 -1.11722056 0.06305410 0.00000000 0.00000000 0.00000000
6 -0.06305411 -1.11722055 0.00000000 0.00000000 0.00000000
7 0.00000000 0.00000000 -0.41266456 -0.19287064 3.00491626
8 0.09968930 -0.00562630 0.00000000 0.00000000 0.00000000
9 0.00562630 0.09968925 0.00000000 0.00000000 0.00000000
10 0.00000000 0.00000000 -7.31806988 1.11918446 6.06828633
11 0.47788142 -0.02697085 0.00000000 0.00000000 0.00000000
12 0.02697085 0.47788141 0.00000000 0.00000000 0.00000000
13 0.00000000 0.00000000 -6.02908652 0.02925362 -0.25581123
14 0.00000000 0.00000000 1.77727771 -0.50291042 0.84733348
15 0.00000000 0.00000000 -0.00000001 0.00000000 0.00000000
16 -1.30138870 0.07344826 0.00000000 0.00000000 0.00000000
17 0.00000000 0.00000000 1.77727780 -0.50291043 0.84733348
18 -0.07344825 -1.30138872 0.00000000 0.00000000 0.00000000
19 0.00000000 0.00000000 0.61163211 1.22090524 3.61471411
20 0.00000000 0.00000000 3.28780419 -0.21239224 1.02141616
21 0.00000000 0.00000000 0.00000001 0.00000000 0.00000000
22 0.31139228 -0.01757447 0.00000000 0.00000000 0.00000000
23 0.00000000 0.00000000 3.28780411 -0.21239224 1.02141615
24 0.01757447 0.31139227 0.00000000 0.00000000 0.00000000
25 0.00000000 0.00000000 1.35117632 0.10625203 1.86341054
26 0.00000000 0.00000000 -2.59495465 -5.95151341 -14.50221645
27 0.00000000 0.00000000 19.11206032 0.25453948 -9.67880410
28 0.00000000 0.00000000 31.40917017 0.33089859 4.40070051
29 0.00000000 0.00000000 -0.35866747 -0.03862370 -0.65345507
30 1.11722056 -0.06305410 0.00000000 0.00000000 0.00000000
31 0.06305411 1.11722055 0.00000000 0.00000000 0.00000000
32 0.00000000 0.00000000 -0.41266456 0.19287064 3.00491626
33 -0.09968930 0.00562630 0.00000000 0.00000000 0.00000000
34 -0.00562630 -0.09968925 0.00000000 0.00000000 0.00000000
35 0.00000000 0.00000000 -7.31806988 -1.11918446 6.06828633
36 -0.47788142 0.02697085 0.00000000 0.00000000 0.00000000
37 -0.02697085 -0.47788141 0.00000000 0.00000000 0.00000000
38 0.00000000 0.00000000 -6.02908652 -0.02925362 -0.25581123
39 0.00000000 0.00000000 -1.77727771 -0.50291042 -0.84733348
40 0.00000000 0.00000000 0.00000001 0.00000000 0.00000000
41 -1.30138870 0.07344826 0.00000000 0.00000000 0.00000000
42 0.00000000 0.00000000 -1.77727780 -0.50291043 -0.84733348
43 -0.07344825 -1.30138872 0.00000000 0.00000000 0.00000000
44 0.00000000 0.00000000 -0.61163211 1.22090524 -3.61471411
45 0.00000000 0.00000000 -3.28780419 -0.21239224 -1.02141616
46 0.00000000 0.00000000 -0.00000001 0.00000000 -0.00000000
47 0.31139228 -0.01757447 0.00000000 0.00000000 0.00000000
48 0.00000000 0.00000000 -3.28780411 -0.21239224 -1.02141615
49 0.01757447 0.31139227 0.00000000 0.00000000 0.00000000
50 0.00000000 0.00000000 -1.35117632 0.10625203 -1.86341054
---------------------------------------
Kohn-Sham orbital energies
---------------------------------------
1
1 -0.57226469
2 -0.07175219
3 -0.02812501
4 0.03216288
5 0.03602738
6 0.03602774
7 0.13445269
8 0.17103006
9 0.17103025
10 0.19746045
11 0.24221536
12 0.35480090
13 0.55030037
14 0.55030192
15 0.59079525
16 0.59281678
17 0.59281703
18 0.66283955
19 0.66283985
20 0.73857574
21 0.79877282
22 0.83099691
23 0.83099835
24 0.84217723
25 0.84217758
26 0.99658687
27 1.46052654
28 1.59085208
29 1.59085235
30 1.98864965
31 2.45787873
32 2.61939837
33 3.02558532
34 3.02558549
35 3.08332470
36 3.08332629
37 3.70920100
38 3.88884008
39 3.88884215
40 3.89518338
41 3.89518355
42 3.99200689
43 3.99200711
44 4.62622989
45 5.01216386
46 5.18168790
47 5.18168804
48 5.20756642
49 5.42270476
50 9.32974613
-------------------------------------------------
ENSEMBLE ENERGIES
-------------------------------------------------
Ensemble energy: -0.8203081544 au
GIC Ensemble energy: -0.6965644737 au
-------------------------------------------------
-------------------------------------------------
INDIVIDUAL KINETIC ENERGIES
-------------------------------------------------
Kinetic energy state 1: 1.3170658636 au
Kinetic energy state 2: 0.6689659576 au
-------------------------------------------------
-------------------------------------------------
INDIVIDUAL POTENTIAL ENERGIES
-------------------------------------------------
Potential energy state 1: -3.8649330590 au
Potential energy state 2: -1.7151815463 au
-------------------------------------------------
-------------------------------------------------
INDIVIDUAL HARTREE ENERGIES
-------------------------------------------------
Hartree energy state 1: 1.4258402931 au
Hartree energy state 2: 0.5747788604 au
-------------------------------------------------
-------------------------------------------------
INDIVIDUAL EXCHANGE ENERGIES
-------------------------------------------------
Exchange energy state 1: -0.6617646227 au
Exchange energy state 2: -0.2299534812 au
-------------------------------------------------
-------------------------------------------------
INDIVIDUAL CORRELATION ENERGIES
-------------------------------------------------
Correlation energy state 1: -0.0687432458 au
Correlation energy state 2: -0.0469331042 au
-------------------------------------------------
-------------------------------------------------
ENSEMBLE DERIVATIVE CONTRIBUTIONS
-------------------------------------------------
x ensemble derivative state 1: 0.0550268403 au
c ensemble derivative state 1: -0.0027962520 au
xc ensemble derivative state 1: 0.0522305882 au
x ensemble derivative state 2: -0.0825402604 au
c ensemble derivative state 2: 0.0041943781 au
xc ensemble derivative state 2: -0.0783458823 au
-------------------------------------------------
-------------------------------------------------
INDIVIDUAL AND EXCITATION ENERGIES
-------------------------------------------------
Individual energy state 1: -1.0860184683 au
Individual energy state 2: -0.1123834818 au
-------------------------------------------------
Excitation energy 1 -> 2: 0.9736349865 au
x energy contribution : 0.4318111416 au
c energy contribution : 0.0218101416 au
xc energy contribution : 0.4536212831 au
x ensemble derivative : -0.1375671007 au
c ensemble derivative : 0.0069906301 au
xc ensemble derivative : -0.1305764706 au
-------------------------------------------------
Excitation energy 1 -> 2: 26.4939574596 eV
x energy contribution : 11.7501796607 eV
c energy contribution : 0.5934841812 eV
xc energy contribution : 12.3436638418 eV
x ensemble derivative : -3.7433914796 eV
c ensemble derivative : 0.1902247338 eV
xc ensemble derivative : -3.5531667458 eV
-------------------------------------------------
Total CPU time for GOC-RKS = 104.094 seconds
Reference in New Issue Copy Permalink