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FarDFT/Data/H2_aug-cc-pvtz_RMFL20_RMFL20_0.1.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 0.90000000
2 0.10000000
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 0.020050 seconds
1
2
3
4
7
10
13
19
25
26
27
28
29
32
35
38
44
Computed ERIs in 0.938502 seconds
Scaling integrals by 1.0000000000000000
Total CPU time for reading integrals = 0.428 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 | 16.4595202220 | -0.7884424758 | -0.0964362595 | 0.050257 | 2.000018 |
| 2 | -1.0662101819 | -0.5196605747 | -0.0817315205 | 0.029100 | 2.000000 |
| 3 | -1.0678672853 | -0.5294366065 | -0.0825966206 | 0.012198 | 2.000000 |
| 4 | -1.0682817995 | -0.5335825172 | -0.0830352957 | 0.002306 | 2.000000 |
| 5 | -1.0682959276 | -0.5350795132 | -0.0831720025 | 0.000036 | 2.000000 |
| 6 | -1.0682959379 | -0.5350715907 | -0.0831725290 | 0.000002 | 2.000000 |
------------------------------------------------------------------------------------------
-------------------------------------------------
Summary
-------------------------------------------------
One-electron energy: -2.3462814776 au
Kinetic energy: 1.0837619460 au
Potential energy: -3.4300434235 au
-------------------------------------------------
Two-electron energy: 0.5636998253 au
Coulomb energy: 1.1819439450 au
Exchange energy: -0.5350715907 au
Correlation energy: -0.0831725290 au
-------------------------------------------------
Electronic energy: -1.7825816522 au
Nuclear repulsion: 0.7142857143 au
Kohn-Sham energy: -1.0682959379 au
-------------------------------------------------
KS HOMO energy: -11.884494 eV
KS LUMO energy: -0.663827 eV
KS HOMO-LUMO gap: 11.220667 eV
-------------------------------------------------
-----------------------------------------
Kohn-Sham orbital coefficients
-----------------------------------------
1 2 3 4 5
1 -0.83697287 0.26234652 -0.14340651 0.25453403 0.00000000
2 -0.28301524 0.19400984 -0.02302162 -0.67370583 0.00000000
3 -0.11475672 -1.24398002 -0.45933066 -5.08588593 0.00000000
4 -0.00282681 3.13582351 0.66993935 -5.05101307 0.00000000
5 0.00000000 0.00000000 0.00000000 0.00000000 0.00112152
6 0.00000000 0.00000000 0.00000000 0.00000000 -0.01946378
7 -0.01182743 -0.00801735 -0.00548383 -0.01113588 0.00000000
8 0.00000000 0.00000000 0.00000000 0.00000000 0.00061959
9 0.00000000 0.00000000 0.00000000 0.00000000 -0.01075293
10 -0.01450517 -0.03950963 -0.00677737 -0.30965081 0.00000000
11 0.00000000 0.00000000 0.00000000 0.00000000 0.02892235
12 0.00000000 0.00000000 0.00000000 0.00000000 -0.50194297
13 -0.00103150 -0.42261159 -0.09022530 -1.88445377 0.00000000
14 -0.00009134 0.00126084 0.01020766 -0.00892504 0.00000000
15 0.00000001 -0.00000000 0.00000000 -0.00000000 0.00000000
16 0.00000000 0.00000000 0.00000000 0.00000000 0.00012883
17 -0.00009144 0.00126088 0.01020763 -0.00892499 0.00000000
18 0.00000000 0.00000000 0.00000000 0.00000000 -0.00223582
19 -0.00139358 -0.00029071 0.01072232 -0.02233505 0.00000000
20 -0.00459508 0.03558936 0.08236012 -0.10467626 0.00000000
21 0.00000001 -0.00000001 -0.00000000 -0.00000001 0.00000000
22 0.00000000 0.00000000 0.00000000 0.00000000 -0.00020863
23 -0.00459517 0.03558954 0.08236019 -0.10467609 0.00000000
24 0.00000000 0.00000000 0.00000000 0.00000000 0.00362077
25 -0.00498452 0.02685168 0.07706008 -0.25476932 0.00000000
26 -0.83697287 -0.26234652 -0.14340651 -0.25453403 0.00000000
27 -0.28301524 -0.19400984 -0.02302162 0.67370583 0.00000000
28 -0.11475672 1.24398002 -0.45933066 5.08588593 0.00000000
29 -0.00282681 -3.13582351 0.66993935 5.05101307 0.00000000
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00112152
31 0.00000000 0.00000000 0.00000000 0.00000000 -0.01946378
32 0.01182743 -0.00801735 0.00548383 -0.01113588 0.00000000
33 0.00000000 0.00000000 0.00000000 0.00000000 0.00061959
34 0.00000000 0.00000000 0.00000000 0.00000000 -0.01075293
35 0.01450517 -0.03950963 0.00677737 -0.30965081 0.00000000
36 0.00000000 0.00000000 0.00000000 0.00000000 0.02892235
37 0.00000000 0.00000000 0.00000000 0.00000000 -0.50194297
38 0.00103150 -0.42261159 0.09022530 -1.88445377 0.00000000
39 -0.00009134 -0.00126084 0.01020766 0.00892504 0.00000000
40 0.00000001 0.00000000 0.00000000 0.00000000 0.00000000
41 0.00000000 0.00000000 0.00000000 0.00000000 -0.00012883
42 -0.00009144 -0.00126088 0.01020763 0.00892499 0.00000000
43 0.00000000 0.00000000 0.00000000 0.00000000 0.00223582
44 -0.00139358 0.00029071 0.01072232 0.02233505 0.00000000
45 -0.00459508 -0.03558936 0.08236012 0.10467626 0.00000000
46 0.00000001 0.00000001 -0.00000000 0.00000001 0.00000000
47 0.00000000 0.00000000 0.00000000 0.00000000 0.00020863
48 -0.00459517 -0.03558954 0.08236019 0.10467609 0.00000000
49 0.00000000 0.00000000 0.00000000 0.00000000 -0.00362077
50 -0.00498452 -0.02685168 0.07706008 0.25476932 0.00000000
6 7 8 9 10
1 0.00000000 0.52266859 0.00000000 0.00000000 0.61145724
2 0.00000000 0.22068303 0.00000000 0.00000000 0.99821110
3 0.00000000 -2.01618364 0.00000000 0.00000000 -1.69178926
4 0.00000000 0.67314502 0.00000000 0.00000000 0.22958929
5 0.01946376 0.00000000 -0.00078407 0.01344639 0.00000000
6 0.00112152 0.00000000 0.01344638 0.00078407 0.00000000
7 0.00000000 -0.00480974 0.00000000 0.00000000 0.00588542
8 0.01075289 0.00000000 0.01990290 -0.34132444 0.00000000
9 0.00061959 0.00000000 -0.34132444 -0.01990290 0.00000000
10 0.00000000 0.17611019 0.00000000 0.00000000 -0.07159414
11 0.50194302 0.00000000 0.17333080 -2.97253303 0.00000000
12 0.02892235 0.00000000 -2.97253289 -0.17333081 0.00000000
13 0.00000000 1.44841755 0.00000000 0.00000000 -1.99573861
14 0.00000000 0.03189046 0.00000000 0.00000000 0.04696132
15 0.00000000 -0.00000000 0.00000000 0.00000000 -0.00000000
16 0.00223582 0.00000000 -0.00000948 0.00016261 0.00000000
17 0.00000000 0.03189050 0.00000000 0.00000000 0.04696137
18 0.00012883 0.00000000 0.00016261 0.00000948 0.00000000
19 0.00000000 0.03826374 0.00000000 0.00000000 0.06140241
20 0.00000000 0.23376603 0.00000000 0.00000000 0.55127802
21 0.00000000 0.00000001 0.00000000 0.00000000 0.00000002
22 -0.00362091 0.00000000 0.02065568 -0.35423416 0.00000000
23 0.00000000 0.23376596 0.00000000 0.00000000 0.55127771
24 -0.00020864 0.00000000 -0.35423411 -0.02065568 0.00000000
25 0.00000000 0.59221644 0.00000000 0.00000000 0.23294030
26 0.00000000 0.52266859 0.00000000 0.00000000 0.61145724
27 0.00000000 0.22068303 0.00000000 0.00000000 0.99821110
28 0.00000000 -2.01618364 0.00000000 0.00000000 -1.69178926
29 0.00000000 0.67314502 0.00000000 0.00000000 0.22958929
30 0.01946376 0.00000000 0.00078407 -0.01344639 0.00000000
31 0.00112152 0.00000000 -0.01344638 -0.00078407 0.00000000
32 0.00000000 0.00480974 0.00000000 0.00000000 -0.00588542
33 0.01075289 0.00000000 -0.01990290 0.34132444 0.00000000
34 0.00061959 0.00000000 0.34132444 0.01990290 0.00000000
35 0.00000000 -0.17611019 0.00000000 0.00000000 0.07159414
36 0.50194302 0.00000000 -0.17333080 2.97253303 0.00000000
37 0.02892235 0.00000000 2.97253289 0.17333081 0.00000000
38 0.00000000 -1.44841755 0.00000000 0.00000000 1.99573861
39 0.00000000 0.03189046 0.00000000 0.00000000 0.04696132
40 0.00000000 -0.00000000 0.00000000 0.00000000 -0.00000000
41 -0.00223582 0.00000000 -0.00000948 0.00016261 0.00000000
42 0.00000000 0.03189050 0.00000000 0.00000000 0.04696137
43 -0.00012883 0.00000000 0.00016261 0.00000948 0.00000000
44 0.00000000 0.03826374 0.00000000 0.00000000 0.06140241
45 0.00000000 0.23376603 0.00000000 0.00000000 0.55127802
46 0.00000000 0.00000001 0.00000000 0.00000000 0.00000002
47 0.00362091 0.00000000 0.02065568 -0.35423416 0.00000000
48 0.00000000 0.23376596 0.00000000 0.00000000 0.55127771
49 0.00020864 0.00000000 -0.35423411 -0.02065568 0.00000000
50 0.00000000 0.59221644 0.00000000 0.00000000 0.23294030
11 12 13 14 15
1 -0.41587871 -0.88937132 0.00000029 0.00000000 0.06297776
2 -3.12167909 -2.85908010 0.00000092 0.00000001 -0.70735074
3 -70.45353245 77.28389586 -0.00000156 -0.00000000 -2.05475977
4 -3.41648977 -0.86398800 0.00000009 -0.00000000 0.36315862
5 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
6 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
7 -0.00922372 0.04106791 0.00000001 0.00000000 -0.06761682
8 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
9 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
10 -1.46476653 0.57543469 -0.00000015 -0.00000000 0.37933118
11 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
12 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
13 -16.64717494 15.88068485 -0.00000202 -0.00000001 1.78933511
14 0.01954702 -0.08343892 0.02973890 0.00357032 0.06489841
15 0.00000000 0.00000001 0.00412265 -0.03433940 0.00000000
16 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
17 0.01954697 -0.08343900 -0.02973873 -0.00357032 0.06489836
18 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
19 -0.05155792 -0.03493278 0.00000009 0.00000000 0.07985478
20 0.65135951 -2.02192537 -0.46638976 -0.05599299 0.34369740
21 0.00000001 -0.00000002 -0.06465514 0.53854152 -0.00000002
22 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
23 0.65135932 -2.02192505 0.46639153 0.05599300 0.34369774
24 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
25 -0.23961065 -1.63031866 -0.00000033 -0.00000001 1.90990835
26 0.41587871 0.88937132 0.00000029 0.00000000 0.06297776
27 3.12167909 2.85908010 0.00000092 0.00000001 -0.70735074
28 70.45353245 -77.28389586 -0.00000156 -0.00000000 -2.05475977
29 3.41648977 0.86398800 0.00000009 -0.00000000 0.36315862
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
31 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
32 -0.00922372 0.04106791 -0.00000001 -0.00000000 0.06761682
33 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
34 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
35 -1.46476653 0.57543469 0.00000015 0.00000000 -0.37933118
36 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
37 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
38 -16.64717494 15.88068485 0.00000202 0.00000001 -1.78933511
39 -0.01954702 0.08343892 0.02973890 0.00357032 0.06489841
40 -0.00000000 -0.00000001 0.00412265 -0.03433940 0.00000000
41 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
42 -0.01954697 0.08343900 -0.02973873 -0.00357032 0.06489836
43 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
44 0.05155792 0.03493278 0.00000009 0.00000000 0.07985478
45 -0.65135951 2.02192537 -0.46638976 -0.05599299 0.34369741
46 -0.00000001 0.00000002 -0.06465514 0.53854152 -0.00000002
47 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
48 -0.65135932 2.02192505 0.46639153 0.05599300 0.34369774
49 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
50 0.23961065 1.63031866 -0.00000033 -0.00000001 1.90990835
16 17 18 19 20
1 0.00000000 0.00000000 0.00000000 0.00000000 0.32413597
2 0.00000000 0.00000000 0.00000000 0.00000000 0.80302931
3 0.00000000 0.00000000 0.00000000 0.00000000 -2.65333551
4 0.00000000 0.00000000 0.00000000 0.00000000 0.22613711
5 0.00175963 -0.03103073 0.00368530 0.06237533 0.00000000
6 -0.03103070 -0.00175964 -0.06237535 0.00368530 0.00000000
7 0.00000000 0.00000000 0.00000000 0.00000000 -0.00109341
8 -0.03616330 0.63773066 -0.05609817 -0.94948583 0.00000000
9 0.63773067 0.03616330 0.94948553 -0.05609819 0.00000000
10 0.00000000 0.00000000 0.00000000 0.00000000 -0.14175564
11 0.02294602 -0.40464724 -0.16462030 -2.78626910 0.00000000
12 -0.40464732 -0.02294602 2.78626910 -0.16462030 0.00000000
13 0.00000000 0.00000000 0.00000000 0.00000000 -1.56192277
14 0.00000000 0.00000000 0.00000000 0.00000000 0.13448094
15 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000
16 0.00052517 -0.00926126 -0.00087608 -0.01482799 0.00000000
17 0.00000000 0.00000000 0.00000000 0.00000000 0.13448096
18 -0.00926124 -0.00052517 0.01482798 -0.00087608 0.00000000
19 0.00000000 0.00000000 0.00000000 0.00000000 0.14750531
20 0.00000000 0.00000000 0.00000000 0.00000000 1.37686985
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000004
22 -0.00952752 0.16801544 -0.08209941 -1.38956777 0.00000000
23 0.00000000 0.00000000 0.00000000 0.00000000 1.37686931
24 0.16801535 0.00952752 1.38956763 -0.08209942 0.00000000
25 0.00000000 0.00000000 0.00000000 0.00000000 0.23633813
26 0.00000000 0.00000000 0.00000000 0.00000000 0.32413597
27 0.00000000 0.00000000 0.00000000 0.00000000 0.80302931
28 0.00000000 0.00000000 0.00000000 0.00000000 -2.65333551
29 0.00000000 0.00000000 0.00000000 0.00000000 0.22613711
30 0.00175963 -0.03103073 -0.00368530 -0.06237533 0.00000000
31 -0.03103070 -0.00175964 0.06237535 -0.00368530 0.00000000
32 0.00000000 0.00000000 0.00000000 0.00000000 0.00109341
33 -0.03616330 0.63773066 0.05609817 0.94948583 0.00000000
34 0.63773067 0.03616330 -0.94948553 0.05609819 0.00000000
35 0.00000000 0.00000000 0.00000000 0.00000000 0.14175564
36 0.02294602 -0.40464724 0.16462030 2.78626910 0.00000000
37 -0.40464732 -0.02294602 -2.78626910 0.16462030 0.00000000
38 0.00000000 0.00000000 0.00000000 0.00000000 1.56192277
39 0.00000000 0.00000000 0.00000000 0.00000000 0.13448094
40 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000
41 -0.00052517 0.00926126 -0.00087608 -0.01482799 0.00000000
42 0.00000000 0.00000000 0.00000000 0.00000000 0.13448096
43 0.00926124 0.00052517 0.01482798 -0.00087608 0.00000000
44 0.00000000 0.00000000 0.00000000 0.00000000 0.14750531
45 0.00000000 0.00000000 0.00000000 0.00000000 1.37686985
46 0.00000000 0.00000000 0.00000000 0.00000000 0.00000004
47 0.00952752 -0.16801544 -0.08209941 -1.38956777 0.00000000
48 0.00000000 0.00000000 0.00000000 0.00000000 1.37686931
49 -0.16801535 -0.00952752 1.38956763 -0.08209942 0.00000000
50 0.00000000 0.00000000 0.00000000 0.00000000 0.23633813
21 22 23 24 25
1 0.23075033 -0.00000022 -0.00000002 0.00000000 0.00000000
2 -10.30697410 0.00002420 0.00000203 0.00000000 0.00000000
3 -38.67993522 0.00004370 0.00000343 0.00000000 0.00000000
4 -1.97810236 0.00000534 0.00000045 0.00000000 0.00000000
5 0.00000000 0.00000000 0.00000000 -0.00258275 -0.04346554
6 0.00000000 0.00000000 0.00000000 0.04346552 -0.00258275
7 -0.05525017 0.00000010 0.00000001 0.00000000 0.00000000
8 0.00000000 0.00000000 0.00000000 0.03568345 0.60052363
9 0.00000000 0.00000000 0.00000000 -0.60052357 0.03568345
10 -4.13019411 0.00000883 0.00000073 0.00000000 0.00000000
11 0.00000000 0.00000000 0.00000000 -0.01036863 -0.17449566
12 0.00000000 0.00000000 0.00000000 0.17449558 -0.01036863
13 -9.65525101 0.00001348 0.00000109 0.00000000 0.00000000
14 0.00810172 0.04299713 -0.00122123 0.00000000 0.00000000
15 0.00000001 0.00141016 0.04964859 0.00000000 0.00000000
16 0.00000000 0.00000000 0.00000000 0.00193823 0.03261891
17 0.00810158 -0.04299684 0.00122125 0.00000000 0.00000000
18 0.00000000 0.00000000 0.00000000 -0.03261890 0.00193823
19 -0.19459949 0.00000055 0.00000005 0.00000000 0.00000000
20 0.40551832 -1.34601579 0.03823092 0.00000000 0.00000000
21 -0.00000046 -0.04414508 -1.55424704 0.00000000 0.00000000
22 0.00000000 0.00000000 0.00000000 -0.06904039 -1.16189384
23 0.40552531 1.34601911 -0.03823061 0.00000000 0.00000000
24 0.00000000 0.00000000 0.00000000 1.16189384 -0.06904039
25 -2.37701431 0.00000719 0.00000061 0.00000000 0.00000000
26 -0.23075033 0.00000022 0.00000002 0.00000000 0.00000000
27 10.30697410 -0.00002420 -0.00000203 0.00000000 0.00000000
28 38.67993522 -0.00004370 -0.00000343 0.00000000 0.00000000
29 1.97810236 -0.00000534 -0.00000045 0.00000000 0.00000000
30 0.00000000 0.00000000 0.00000000 -0.00258275 -0.04346554
31 0.00000000 0.00000000 0.00000000 0.04346552 -0.00258275
32 -0.05525017 0.00000010 0.00000001 0.00000000 0.00000000
33 0.00000000 0.00000000 0.00000000 0.03568345 0.60052363
34 0.00000000 0.00000000 0.00000000 -0.60052357 0.03568345
35 -4.13019411 0.00000883 0.00000073 0.00000000 0.00000000
36 0.00000000 0.00000000 0.00000000 -0.01036863 -0.17449566
37 0.00000000 0.00000000 0.00000000 0.17449558 -0.01036863
38 -9.65525101 0.00001348 0.00000109 0.00000000 0.00000000
39 -0.00810172 -0.04299713 0.00122123 0.00000000 0.00000000
40 -0.00000001 -0.00141016 -0.04964859 0.00000000 0.00000000
41 0.00000000 0.00000000 0.00000000 -0.00193823 -0.03261891
42 -0.00810158 0.04299684 -0.00122125 0.00000000 0.00000000
43 0.00000000 0.00000000 0.00000000 0.03261890 -0.00193823
44 0.19459949 -0.00000055 -0.00000005 0.00000000 0.00000000
45 -0.40551832 1.34601579 -0.03823092 0.00000000 0.00000000
46 0.00000046 0.04414508 1.55424704 0.00000000 0.00000000
47 0.00000000 0.00000000 0.00000000 0.06904039 1.16189384
48 -0.40552531 -1.34601911 0.03823061 0.00000000 0.00000000
49 0.00000000 0.00000000 0.00000000 -1.16189384 0.06904039
50 2.37701431 -0.00000719 -0.00000061 0.00000000 0.00000000
26 27 28 29 30
1 -0.25276138 0.44092281 0.00000000 0.00000000 1.25456379
2 5.44192403 -2.18125009 0.00000000 0.00000000 29.19859623
3 71.55846965 -1.19217476 0.00000000 0.00000000 37.69382273
4 -0.28111796 0.18167563 0.00000000 0.00000000 1.04182649
5 0.00000000 0.00000000 0.00432166 0.07561817 0.00000000
6 0.00000000 0.00000000 -0.07561810 0.00432166 0.00000000
7 0.07315897 -0.08452169 0.00000000 0.00000000 0.09455327
8 0.00000000 0.00000000 -0.21204304 -3.71021850 0.00000000
9 0.00000000 0.00000000 3.71021847 -0.21204304 0.00000000
10 3.38956608 2.20964850 0.00000000 0.00000000 13.50773034
11 0.00000000 0.00000000 -0.11154322 -1.95172492 0.00000000
12 0.00000000 0.00000000 1.95172510 -0.11154321 0.00000000
13 14.55375560 1.46571440 0.00000000 0.00000000 8.69609694
14 -0.19587628 0.05213977 0.00000000 0.00000000 -0.06042073
15 -0.00000000 -0.00000000 0.00000000 0.00000000 -0.00000001
16 0.00000000 0.00000000 -0.00489123 -0.08558412 0.00000000
17 -0.19587626 0.05213980 0.00000000 0.00000000 -0.06042057
18 0.00000000 0.00000000 0.08558415 -0.00489123 0.00000000
19 0.00430300 0.12527925 0.00000000 0.00000000 0.38881920
20 -3.90528484 0.16951342 0.00000000 0.00000000 -1.92990889
21 -0.00000011 0.00000000 0.00000000 0.00000000 0.00000001
22 0.00000000 0.00000000 -0.10496149 -1.83656137 0.00000000
23 -3.90528321 0.16951339 0.00000000 0.00000000 -1.92990905
24 0.00000000 0.00000000 1.83656145 -0.10496149 0.00000000
25 -1.11631211 2.43312193 0.00000000 0.00000000 1.96758587
26 0.25276138 0.44092281 0.00000000 0.00000000 -1.25456379
27 -5.44192403 -2.18125009 0.00000000 0.00000000 -29.19859623
28 -71.55846965 -1.19217476 0.00000000 0.00000000 -37.69382273
29 0.28111796 0.18167563 0.00000000 0.00000000 -1.04182649
30 0.00000000 0.00000000 -0.00432166 -0.07561817 0.00000000
31 0.00000000 0.00000000 0.07561810 -0.00432166 0.00000000
32 0.07315897 0.08452169 0.00000000 0.00000000 0.09455327
33 0.00000000 0.00000000 0.21204304 3.71021850 0.00000000
34 0.00000000 0.00000000 -3.71021847 0.21204304 0.00000000
35 3.38956608 -2.20964850 0.00000000 0.00000000 13.50773034
36 0.00000000 0.00000000 0.11154322 1.95172492 0.00000000
37 0.00000000 0.00000000 -1.95172510 0.11154321 0.00000000
38 14.55375560 -1.46571440 0.00000000 0.00000000 8.69609694
39 0.19587628 0.05213977 0.00000000 0.00000000 0.06042073
40 0.00000000 -0.00000000 0.00000000 0.00000000 0.00000001
41 0.00000000 0.00000000 -0.00489123 -0.08558412 0.00000000
42 0.19587626 0.05213980 0.00000000 0.00000000 0.06042057
43 0.00000000 0.00000000 0.08558415 -0.00489123 0.00000000
44 -0.00430300 0.12527925 0.00000000 0.00000000 -0.38881920
45 3.90528484 0.16951342 0.00000000 0.00000000 1.92990889
46 0.00000011 0.00000000 0.00000000 0.00000000 -0.00000001
47 0.00000000 0.00000000 -0.10496149 -1.83656137 0.00000000
48 3.90528321 0.16951339 0.00000000 0.00000000 1.92990905
49 0.00000000 0.00000000 1.83656145 -0.10496149 0.00000000
50 1.11631211 2.43312193 0.00000000 0.00000000 -1.96758587
31 32 33 34 35
1 -6.67171913 -5.56255176 0.00000000 0.00000000 -0.00000259
2 2.23977713 20.53375488 0.00000000 0.00000000 0.00000119
3 2.49040887 46.64990543 0.00000000 0.00000000 0.00000096
4 -0.20488683 -0.44767095 0.00000000 0.00000000 -0.00000008
5 0.00000000 0.00000000 -0.03573881 -0.63223167 0.00000000
6 0.00000000 0.00000000 0.63223170 -0.03573881 0.00000000
7 0.01947572 0.56640368 0.00000000 0.00000000 0.00000004
8 0.00000000 0.00000000 0.02609081 0.46155525 0.00000000
9 0.00000000 0.00000000 -0.46155532 0.02609081 0.00000000
10 0.40752273 8.89543047 0.00000000 0.00000000 0.00000017
11 0.00000000 0.00000000 -0.00910087 -0.16099740 0.00000000
12 0.00000000 0.00000000 0.16099742 -0.00910087 0.00000000
13 0.73127575 9.11414782 0.00000000 0.00000000 0.00000022
14 -0.56336460 -0.68617051 0.00000000 0.00000000 0.59138638
15 -0.00000002 -0.00000000 0.00000000 0.00000000 0.00449138
16 0.00000000 0.00000000 -0.01869859 -0.33078439 0.00000000
17 -0.56336424 -0.68617046 0.00000000 0.00000000 -0.59138711
18 0.00000000 0.00000000 0.33078436 -0.01869859 0.00000000
19 -0.90979589 0.24047971 0.00000000 0.00000000 -0.00000038
20 -1.57156921 -4.12649358 0.00000000 0.00000000 -0.21332156
21 0.00000001 0.00000000 0.00000000 0.00000000 -0.00162010
22 0.00000000 0.00000000 0.00905325 0.16015510 0.00000000
23 -1.57156935 -4.12649358 0.00000000 0.00000000 0.21332030
24 0.00000000 0.00000000 -0.16015508 0.00905325 0.00000000
25 -0.81643377 -1.40127499 0.00000000 0.00000000 -0.00000039
26 -6.67171913 5.56255176 0.00000000 0.00000000 -0.00000259
27 2.23977713 -20.53375488 0.00000000 0.00000000 0.00000119
28 2.49040887 -46.64990543 0.00000000 0.00000000 0.00000096
29 -0.20488683 0.44767095 0.00000000 0.00000000 -0.00000008
30 0.00000000 0.00000000 -0.03573881 -0.63223167 0.00000000
31 0.00000000 0.00000000 0.63223170 -0.03573881 0.00000000
32 -0.01947572 0.56640368 0.00000000 0.00000000 -0.00000004
33 0.00000000 0.00000000 0.02609081 0.46155525 0.00000000
34 0.00000000 0.00000000 -0.46155532 0.02609081 0.00000000
35 -0.40752273 8.89543047 0.00000000 0.00000000 -0.00000017
36 0.00000000 0.00000000 -0.00910087 -0.16099740 0.00000000
37 0.00000000 0.00000000 0.16099742 -0.00910087 0.00000000
38 -0.73127575 9.11414782 0.00000000 0.00000000 -0.00000022
39 -0.56336460 0.68617051 0.00000000 0.00000000 0.59138638
40 -0.00000002 0.00000000 0.00000000 0.00000000 0.00449138
41 0.00000000 0.00000000 0.01869859 0.33078439 0.00000000
42 -0.56336424 0.68617046 0.00000000 0.00000000 -0.59138711
43 0.00000000 0.00000000 -0.33078436 0.01869859 0.00000000
44 -0.90979589 -0.24047971 0.00000000 0.00000000 -0.00000038
45 -1.57156921 4.12649358 0.00000000 0.00000000 -0.21332156
46 0.00000001 0.00000000 0.00000000 0.00000000 -0.00162010
47 0.00000000 0.00000000 -0.00905325 -0.16015510 0.00000000
48 -1.57156935 4.12649358 0.00000000 0.00000000 0.21332030
49 0.00000000 0.00000000 0.16015508 -0.00905325 0.00000000
50 -0.81643377 1.40127499 0.00000000 0.00000000 -0.00000039
36 37 38 39 40
1 0.00000028 -0.11015711 0.00000045 0.00000005 0.00000000
2 -0.00000013 -1.81462022 0.00001185 0.00000128 0.00000000
3 -0.00000010 -0.58926546 0.00001363 0.00000148 0.00000000
4 0.00000001 0.08149068 0.00000016 0.00000002 0.00000000
5 0.00000000 0.00000000 0.00000000 0.00000000 -0.03916907
6 0.00000000 0.00000000 0.00000000 0.00000000 0.69075624
7 -0.00000000 -1.00362091 -0.00000000 0.00000000 0.00000000
8 0.00000000 0.00000000 0.00000000 0.00000000 0.02675211
9 0.00000000 0.00000000 0.00000000 0.00000000 -0.47178001
10 -0.00000002 2.15649317 0.00000534 0.00000058 0.00000000
11 0.00000000 0.00000000 0.00000000 0.00000000 -0.00636602
12 0.00000000 0.00000000 0.00000000 0.00000000 0.11226637
13 -0.00000002 0.72142885 0.00000293 0.00000032 0.00000000
14 0.00388969 0.04576657 0.82002951 -0.00395217 0.00000000
15 -0.68287460 0.00000000 0.00456353 0.94688894 0.00000000
16 0.00000000 0.00000000 0.00000000 0.00000000 0.03477096
17 -0.00388961 0.04576651 -0.82003024 0.00395209 0.00000000
18 0.00000000 0.00000000 0.00000000 0.00000000 -0.61319449
19 0.00000004 0.52707240 0.00000032 0.00000003 0.00000000
20 -0.00140298 0.11261377 -0.45831115 0.00220871 0.00000000
21 0.24632181 -0.00000000 -0.00255053 -0.52921100 0.00000000
22 0.00000000 0.00000000 0.00000000 0.00000000 -0.02088218
23 0.00140311 0.11261378 0.45830902 -0.00220894 0.00000000
24 0.00000000 0.00000000 0.00000000 0.00000000 0.36826246
25 0.00000004 1.54026433 0.00000024 0.00000003 0.00000000
26 0.00000028 -0.11015711 -0.00000045 -0.00000005 0.00000000
27 -0.00000013 -1.81462022 -0.00001185 -0.00000128 0.00000000
28 -0.00000010 -0.58926546 -0.00001363 -0.00000148 0.00000000
29 0.00000001 0.08149068 -0.00000016 -0.00000002 0.00000000
30 0.00000000 0.00000000 0.00000000 0.00000000 -0.03916907
31 0.00000000 0.00000000 0.00000000 0.00000000 0.69075624
32 0.00000000 1.00362091 -0.00000000 0.00000000 0.00000000
33 0.00000000 0.00000000 0.00000000 0.00000000 0.02675211
34 0.00000000 0.00000000 0.00000000 0.00000000 -0.47178001
35 0.00000002 -2.15649317 0.00000534 0.00000058 0.00000000
36 0.00000000 0.00000000 0.00000000 0.00000000 -0.00636602
37 0.00000000 0.00000000 0.00000000 0.00000000 0.11226637
38 0.00000002 -0.72142885 0.00000293 0.00000032 0.00000000
39 0.00388969 0.04576657 -0.82002951 0.00395217 0.00000000
40 -0.68287460 0.00000000 -0.00456353 -0.94688894 0.00000000
41 0.00000000 0.00000000 0.00000000 0.00000000 -0.03477096
42 -0.00388961 0.04576651 0.82003024 -0.00395209 0.00000000
43 0.00000000 0.00000000 0.00000000 0.00000000 0.61319449
44 0.00000004 0.52707240 -0.00000032 -0.00000003 0.00000000
45 -0.00140298 0.11261377 0.45831115 -0.00220871 0.00000000
46 0.24632181 -0.00000000 0.00255053 0.52921100 0.00000000
47 0.00000000 0.00000000 0.00000000 0.00000000 0.02088218
48 0.00140311 0.11261378 -0.45830902 0.00220894 0.00000000
49 0.00000000 0.00000000 0.00000000 0.00000000 -0.36826246
50 0.00000004 1.54026433 -0.00000024 -0.00000003 0.00000000
41 42 43 44 45
1 0.00000000 0.00000000 0.00000000 -4.01084292 -4.86185605
2 0.00000000 0.00000000 0.00000000 -20.00643100 3.94781024
3 0.00000000 0.00000000 0.00000000 -10.54172017 1.97661784
4 0.00000000 0.00000000 0.00000000 -0.73683498 -0.16158511
5 0.69075626 -0.03326825 -0.58742231 0.00000000 0.00000000
6 0.03916907 0.58742237 -0.03326825 0.00000000 0.00000000
7 0.00000000 0.00000000 0.00000000 0.25485023 -0.10223309
8 -0.47178001 0.18366170 3.24294143 0.00000000 0.00000000
9 -0.02675211 -3.24294155 0.18366170 0.00000000 0.00000000
10 0.00000000 0.00000000 0.00000000 -9.96867249 0.69203383
11 0.11226637 0.04148659 0.73253464 0.00000000 0.00000000
12 0.00636602 -0.73253469 0.04148658 0.00000000 0.00000000
13 0.00000000 0.00000000 0.00000000 -2.85527589 0.37434329
14 0.00000000 0.00000000 0.00000000 0.01195655 -1.77866110
15 0.00000000 0.00000000 0.00000000 0.00000003 -0.00000001
16 -0.61319447 0.05809859 1.02585533 0.00000000 0.00000000
17 0.00000000 0.00000000 0.00000000 0.01195611 -1.77866099
18 -0.03477096 -1.02585527 0.05809859 0.00000000 0.00000000
19 0.00000000 0.00000000 0.00000000 -1.65536631 -1.21322212
20 0.00000000 0.00000000 0.00000000 0.26634869 -1.38286255
21 0.00000000 0.00000000 0.00000000 -0.00000002 0.00000000
22 0.36826242 0.05699294 1.00633269 0.00000000 0.00000000
23 0.00000000 0.00000000 0.00000000 0.26634895 -1.38286258
24 0.02088218 -1.00633274 0.05699294 0.00000000 0.00000000
25 0.00000000 0.00000000 0.00000000 -1.75470712 -0.88309824
26 0.00000000 0.00000000 0.00000000 4.01084292 -4.86185605
27 0.00000000 0.00000000 0.00000000 20.00643100 3.94781024
28 0.00000000 0.00000000 0.00000000 10.54172017 1.97661784
29 0.00000000 0.00000000 0.00000000 0.73683498 -0.16158511
30 0.69075626 0.03326825 0.58742231 0.00000000 0.00000000
31 0.03916907 -0.58742237 0.03326825 0.00000000 0.00000000
32 0.00000000 0.00000000 0.00000000 0.25485023 0.10223309
33 -0.47178001 -0.18366170 -3.24294143 0.00000000 0.00000000
34 -0.02675211 3.24294155 -0.18366170 0.00000000 0.00000000
35 0.00000000 0.00000000 0.00000000 -9.96867249 -0.69203383
36 0.11226637 -0.04148659 -0.73253464 0.00000000 0.00000000
37 0.00636602 0.73253469 -0.04148658 0.00000000 0.00000000
38 0.00000000 0.00000000 0.00000000 -2.85527589 -0.37434329
39 0.00000000 0.00000000 0.00000000 -0.01195655 -1.77866110
40 0.00000000 0.00000000 0.00000000 -0.00000003 -0.00000001
41 0.61319447 0.05809859 1.02585533 0.00000000 0.00000000
42 0.00000000 0.00000000 0.00000000 -0.01195611 -1.77866099
43 0.03477096 -1.02585527 0.05809859 0.00000000 0.00000000
44 0.00000000 0.00000000 0.00000000 1.65536631 -1.21322212
45 0.00000000 0.00000000 0.00000000 -0.26634869 -1.38286255
46 0.00000000 0.00000000 0.00000000 0.00000002 0.00000000
47 -0.36826242 0.05699294 1.00633269 0.00000000 0.00000000
48 0.00000000 0.00000000 0.00000000 -0.26634895 -1.38286258
49 -0.02088218 -1.00633274 0.05699294 0.00000000 0.00000000
50 0.00000000 0.00000000 0.00000000 1.75470712 -0.88309824
46 47 48 49 50
1 0.00000000 0.00000000 2.63333837 -5.79589860 14.46869257
2 0.00000000 0.00000000 -18.66229526 0.14299056 9.69293096
3 0.00000000 0.00000000 -30.79442509 0.27092598 -4.24076171
4 0.00000000 0.00000000 0.36025045 -0.03380600 0.64628582
5 0.06342494 1.12704712 0.00000000 0.00000000 0.00000000
6 -1.12704709 0.06342494 0.00000000 0.00000000 0.00000000
7 0.00000000 0.00000000 -0.38384445 -0.17403209 3.00870905
8 -0.00752462 -0.13371078 0.00000000 0.00000000 0.00000000
9 0.13371080 -0.00752462 0.00000000 0.00000000 0.00000000
10 0.00000000 0.00000000 -7.10451073 1.07166765 6.06111751
11 -0.02695697 -0.47901924 0.00000000 0.00000000 0.00000000
12 0.47901928 -0.02695696 0.00000000 0.00000000 0.00000000
13 0.00000000 0.00000000 -5.90113448 0.01188980 -0.22977339
14 0.00000000 0.00000000 1.77348888 -0.44364137 0.83528284
15 0.00000000 0.00000000 0.00000002 -0.00000000 0.00000000
16 0.07228839 1.28454854 0.00000000 0.00000000 0.00000000
17 0.00000000 0.00000000 1.77348858 -0.44364133 0.83528283
18 -1.28454858 0.07228838 0.00000000 0.00000000 0.00000000
19 0.00000000 0.00000000 0.64997376 1.25422358 3.60009951
20 0.00000000 0.00000000 3.24011863 -0.16834992 1.00069169
21 0.00000000 0.00000000 -0.00000001 0.00000000 0.00000000
22 -0.01791481 -0.31834218 0.00000000 0.00000000 0.00000000
23 0.00000000 0.00000000 3.24011876 -0.16834994 1.00069169
24 0.31834221 -0.01791481 0.00000000 0.00000000 0.00000000
25 0.00000000 0.00000000 1.35446674 0.12062431 1.84471952
26 0.00000000 0.00000000 -2.63333837 -5.79589860 -14.46869257
27 0.00000000 0.00000000 18.66229526 0.14299056 -9.69293096
28 0.00000000 0.00000000 30.79442509 0.27092598 4.24076171
29 0.00000000 0.00000000 -0.36025045 -0.03380600 -0.64628582
30 -0.06342494 -1.12704712 0.00000000 0.00000000 0.00000000
31 1.12704709 -0.06342494 0.00000000 0.00000000 0.00000000
32 0.00000000 0.00000000 -0.38384445 0.17403209 3.00870905
33 0.00752462 0.13371078 0.00000000 0.00000000 0.00000000
34 -0.13371080 0.00752462 0.00000000 0.00000000 0.00000000
35 0.00000000 0.00000000 -7.10451073 -1.07166765 6.06111751
36 0.02695697 0.47901924 0.00000000 0.00000000 0.00000000
37 -0.47901928 0.02695696 0.00000000 0.00000000 0.00000000
38 0.00000000 0.00000000 -5.90113448 -0.01188980 -0.22977339
39 0.00000000 0.00000000 -1.77348888 -0.44364137 -0.83528284
40 0.00000000 0.00000000 -0.00000002 -0.00000000 -0.00000000
41 0.07228839 1.28454854 0.00000000 0.00000000 0.00000000
42 0.00000000 0.00000000 -1.77348858 -0.44364133 -0.83528283
43 -1.28454858 0.07228838 0.00000000 0.00000000 0.00000000
44 0.00000000 0.00000000 -0.64997376 1.25422358 -3.60009951
45 0.00000000 0.00000000 -3.24011863 -0.16834992 -1.00069169
46 0.00000000 0.00000000 0.00000001 0.00000000 -0.00000000
47 -0.01791481 -0.31834218 0.00000000 0.00000000 0.00000000
48 0.00000000 0.00000000 -3.24011876 -0.16834994 -1.00069169
49 0.31834221 -0.01791481 0.00000000 0.00000000 0.00000000
50 0.00000000 0.00000000 -1.35446674 0.12062431 -1.84471952
---------------------------------------
Kohn-Sham orbital energies
---------------------------------------
1
1 -0.43674710
2 -0.02439520
3 -0.00738006
4 0.06185098
5 0.07862016
6 0.07862043
7 0.16917709
8 0.20388111
9 0.20388125
10 0.22519275
11 0.28177571
12 0.39450557
13 0.59826649
14 0.59826651
15 0.64672613
16 0.67431553
17 0.67431599
18 0.71332093
19 0.71332106
20 0.79131690
21 0.85953438
22 0.87961219
23 0.87961228
24 0.89009622
25 0.89009635
26 1.05234281
27 1.54173012
28 1.66738557
29 1.66738596
30 2.05954007
31 2.55124953
32 2.71476275
33 3.17046469
34 3.17046523
35 3.20105546
36 3.20105669
37 3.83542686
38 3.99874081
39 3.99874299
40 4.00759595
41 4.00759634
42 4.09518869
43 4.09518907
44 4.73504603
45 5.11740497
46 5.31356518
47 5.31356596
48 5.32451458
49 5.55561179
50 9.46141002
-------------------------------------------------
ENSEMBLE ENERGIES
-------------------------------------------------
Ensemble energy: -1.0682959379 au
GIC Ensemble energy: -1.0084607238 au
-------------------------------------------------
-------------------------------------------------
INDIVIDUAL KINETIC ENERGIES
-------------------------------------------------
Kinetic energy state 1: 1.1663623347 au
Kinetic energy state 2: 0.3403584470 au
-------------------------------------------------
-------------------------------------------------
INDIVIDUAL POTENTIAL ENERGIES
-------------------------------------------------
Potential energy state 1: -3.6808854474 au
Potential energy state 2: -1.1724652084 au
-------------------------------------------------
-------------------------------------------------
INDIVIDUAL HARTREE ENERGIES
-------------------------------------------------
Hartree energy state 1: 1.3358906606 au
Hartree energy state 2: 0.3951045546 au
-------------------------------------------------
-------------------------------------------------
INDIVIDUAL EXCHANGE ENERGIES
-------------------------------------------------
Exchange energy state 1: -0.5914604759 au
Exchange energy state 2: -0.0275716243 au
-------------------------------------------------
-------------------------------------------------
INDIVIDUAL CORRELATION ENERGIES
-------------------------------------------------
Correlation energy state 1: -0.0883195265 au
Correlation energy state 2: -0.0371784596 au
-------------------------------------------------
-------------------------------------------------
ENSEMBLE DERIVATIVE CONTRIBUTIONS
-------------------------------------------------
x ensemble derivative state 1: 0.0164388506 au
c ensemble derivative state 1: -0.0008217136 au
xc ensemble derivative state 1: 0.0156171371 au
x ensemble derivative state 2: -0.1479496557 au
c ensemble derivative state 2: 0.0073954221 au
xc ensemble derivative state 2: -0.1405542336 au
-------------------------------------------------
-------------------------------------------------
INDIVIDUAL AND EXCITATION ENERGIES
-------------------------------------------------
Individual energy state 1: -1.1285096031 au
Individual energy state 2: 0.0719791899 au
-------------------------------------------------
Excitation energy 1 -> 2: 1.2004887930 au
x energy contribution : 0.5638888515 au
c energy contribution : 0.0511410669 au
xc energy contribution : 0.6150299185 au
x ensemble derivative : -0.1643885063 au
c ensemble derivative : 0.0082171356 au
xc ensemble derivative : -0.1561713707 au
-------------------------------------------------
Excitation energy 1 -> 2: 32.6669639601 eV
x energy contribution : 15.3441972113 eV
c energy contribution : 1.3916193135 eV
xc energy contribution : 16.7358165249 eV
x ensemble derivative : -4.4732391027 eV
c ensemble derivative : 0.2235996501 eV
xc ensemble derivative : -4.2496394526 eV
-------------------------------------------------
Total CPU time for GOC-RKS = 72.534 seconds
Reference in New Issue Copy Permalink