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FarDFT/Data/H2_aug-cc-pvtz_RS51_RVWN5_0.125.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 0.87500000
2 0.12500000
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 0.015299 seconds
1
2
3
4
7
10
13
19
25
26
27
28
29
32
35
38
44
Computed ERIs in 1.210454 seconds
Scaling integrals by 1.0000000000000000
Total CPU time for reading integrals = 0.397 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: 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 | 16.2880083528 | -0.7535723505 | -0.1035195448 | 0.048969 | 2.000017 |
| 2 | -1.0346314301 | -0.4878958900 | -0.0861127882 | 0.032858 | 2.000000 |
| 3 | -1.0368927753 | -0.4996170811 | -0.0873015159 | 0.013779 | 2.000000 |
| 4 | -1.0374488161 | -0.5053133999 | -0.0879695045 | 0.002262 | 2.000000 |
| 5 | -1.0374641195 | -0.5068099453 | -0.0881313190 | 0.000044 | 2.000000 |
| 6 | -1.0374641329 | -0.5067959873 | -0.0881314192 | 0.000002 | 2.000000 |
------------------------------------------------------------------------------------------
-------------------------------------------------
Summary
-------------------------------------------------
One-electron energy: -2.3068725140 au
Kinetic energy: 1.0686410421 au
Potential energy: -3.3755135561 au
-------------------------------------------------
Two-electron energy: 0.5551226668 au
Coulomb energy: 1.1500500733 au
Exchange energy: -0.5067959873 au
Correlation energy: -0.0881314192 au
-------------------------------------------------
Electronic energy: -1.7517498471 au
Nuclear repulsion: 0.7142857143 au
Kohn-Sham energy: -1.0374641329 au
-------------------------------------------------
KS HOMO energy: -12.078207 eV
KS LUMO energy: -0.765816 eV
KS HOMO-LUMO gap: 11.312391 eV
-------------------------------------------------
-----------------------------------------
Kohn-Sham orbital coefficients
-----------------------------------------
1 2 3 4 5
1 -0.83860515 0.26689454 -0.14674668 -0.25476494 0.00000000
2 -0.28348645 0.18423130 -0.02380840 0.65382567 0.00000000
3 -0.11352308 -1.35897630 -0.44388444 4.92645063 0.00000000
4 -0.00261320 3.04938292 0.66482541 5.08681074 0.00000000
5 0.00000000 0.00000000 0.00000000 0.00000000 -0.00111677
6 0.00000000 0.00000000 0.00000000 0.00000000 0.01940092
7 -0.01200088 -0.00819917 -0.00547037 0.01104245 0.00000000
8 0.00000000 0.00000000 0.00000000 0.00000000 -0.00070731
9 0.00000000 0.00000000 0.00000000 0.00000000 0.01228761
10 -0.01517571 -0.04382513 -0.00829500 0.30182233 0.00000000
11 0.00000000 0.00000000 0.00000000 0.00000000 -0.02884502
12 0.00000000 0.00000000 0.00000000 0.00000000 0.50110623
13 -0.00090985 -0.46158307 -0.10117561 1.83993409 0.00000000
14 -0.00013099 0.00111858 0.00991587 0.00876443 0.00000000
15 0.00000001 -0.00000000 0.00000000 0.00000000 0.00000000
16 0.00000000 0.00000000 0.00000000 0.00000000 -0.00013366
17 -0.00013110 0.00111862 0.00991584 0.00876437 0.00000000
18 0.00000000 0.00000000 0.00000000 0.00000000 0.00232200
19 -0.00148362 -0.00070461 0.01035948 0.02196454 0.00000000
20 -0.00453135 0.03320968 0.08065829 0.10438904 0.00000000
21 0.00000001 -0.00000001 -0.00000000 0.00000001 0.00000000
22 0.00000000 0.00000000 0.00000000 0.00000000 0.00023814
23 -0.00453144 0.03320986 0.08065834 0.10438887 0.00000000
24 0.00000000 0.00000000 0.00000000 0.00000000 -0.00413702
25 -0.00518760 0.02220231 0.07223969 0.25048551 0.00000000
26 -0.83860515 -0.26689454 -0.14674668 0.25476494 0.00000000
27 -0.28348645 -0.18423130 -0.02380840 -0.65382567 0.00000000
28 -0.11352308 1.35897630 -0.44388444 -4.92645063 0.00000000
29 -0.00261320 -3.04938292 0.66482541 -5.08681074 0.00000000
30 0.00000000 0.00000000 0.00000000 0.00000000 -0.00111677
31 0.00000000 0.00000000 0.00000000 0.00000000 0.01940092
32 0.01200088 -0.00819917 0.00547037 0.01104245 0.00000000
33 0.00000000 0.00000000 0.00000000 0.00000000 -0.00070731
34 0.00000000 0.00000000 0.00000000 0.00000000 0.01228761
35 0.01517571 -0.04382513 0.00829500 0.30182233 0.00000000
36 0.00000000 0.00000000 0.00000000 0.00000000 -0.02884502
37 0.00000000 0.00000000 0.00000000 0.00000000 0.50110623
38 0.00090985 -0.46158307 0.10117561 1.83993409 0.00000000
39 -0.00013099 -0.00111858 0.00991587 -0.00876443 0.00000000
40 0.00000001 0.00000000 0.00000000 -0.00000000 0.00000000
41 0.00000000 0.00000000 0.00000000 0.00000000 0.00013366
42 -0.00013110 -0.00111862 0.00991584 -0.00876437 0.00000000
43 0.00000000 0.00000000 0.00000000 0.00000000 -0.00232200
44 -0.00148362 0.00070461 0.01035948 -0.02196454 0.00000000
45 -0.00453135 -0.03320968 0.08065829 -0.10438904 0.00000000
46 0.00000001 0.00000001 -0.00000000 -0.00000001 0.00000000
47 0.00000000 0.00000000 0.00000000 0.00000000 -0.00023814
48 -0.00453144 -0.03320986 0.08065834 -0.10438887 0.00000000
49 0.00000000 0.00000000 0.00000000 0.00000000 0.00413702
50 -0.00518760 -0.02220231 0.07223969 -0.25048551 0.00000000
6 7 8 9 10
1 0.00000000 -0.51758232 0.00000000 0.00000000 0.61296852
2 0.00000000 -0.21670309 0.00000000 0.00000000 0.99749364
3 0.00000000 2.00724692 0.00000000 0.00000000 -1.69589345
4 0.00000000 -0.67636923 0.00000000 0.00000000 0.23220254
5 -0.01940091 0.00000000 0.00077861 0.01334064 0.00000000
6 -0.00111677 0.00000000 -0.01334063 0.00077862 0.00000000
7 0.00000000 0.00464498 0.00000000 0.00000000 0.00591056
8 -0.01228754 0.00000000 -0.01985587 -0.34020652 0.00000000
9 -0.00070730 0.00000000 0.34020652 -0.01985587 0.00000000
10 0.00000000 -0.17552123 0.00000000 0.00000000 -0.07045751
11 -0.50110630 0.00000000 -0.17334777 -2.97010646 0.00000000
12 -0.02884503 0.00000000 2.97010630 -0.17334778 0.00000000
13 0.00000000 -1.45401113 0.00000000 0.00000000 -1.98785917
14 0.00000000 -0.03156937 0.00000000 0.00000000 0.04690711
15 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000
16 -0.00232200 0.00000000 0.00001082 0.00018537 0.00000000
17 0.00000000 -0.03156941 0.00000000 0.00000000 0.04690716
18 -0.00013366 0.00000000 -0.00018536 0.00001082 0.00000000
19 0.00000000 -0.03787563 0.00000000 0.00000000 0.06139826
20 0.00000000 -0.23067888 0.00000000 0.00000000 0.55012322
21 0.00000000 -0.00000000 0.00000000 0.00000000 0.00000002
22 0.00413713 0.00000000 -0.02059964 -0.35295022 0.00000000
23 0.00000000 -0.23067882 0.00000000 0.00000000 0.55012296
24 0.00023814 0.00000000 0.35295015 -0.02059964 0.00000000
25 0.00000000 -0.58807540 0.00000000 0.00000000 0.23448733
26 0.00000000 -0.51758232 0.00000000 0.00000000 0.61296852
27 0.00000000 -0.21670309 0.00000000 0.00000000 0.99749364
28 0.00000000 2.00724692 0.00000000 0.00000000 -1.69589345
29 0.00000000 -0.67636923 0.00000000 0.00000000 0.23220254
30 -0.01940091 0.00000000 -0.00077861 -0.01334064 0.00000000
31 -0.00111677 0.00000000 0.01334063 -0.00077862 0.00000000
32 0.00000000 -0.00464498 0.00000000 0.00000000 -0.00591056
33 -0.01228754 0.00000000 0.01985587 0.34020652 0.00000000
34 -0.00070730 0.00000000 -0.34020652 0.01985587 0.00000000
35 0.00000000 0.17552123 0.00000000 0.00000000 0.07045751
36 -0.50110630 0.00000000 0.17334777 2.97010646 0.00000000
37 -0.02884503 0.00000000 -2.97010630 0.17334778 0.00000000
38 0.00000000 1.45401113 0.00000000 0.00000000 1.98785917
39 0.00000000 -0.03156937 0.00000000 0.00000000 0.04690711
40 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000
41 0.00232200 0.00000000 0.00001082 0.00018537 0.00000000
42 0.00000000 -0.03156941 0.00000000 0.00000000 0.04690716
43 0.00013366 0.00000000 -0.00018536 0.00001082 0.00000000
44 0.00000000 -0.03787563 0.00000000 0.00000000 0.06139826
45 0.00000000 -0.23067888 0.00000000 0.00000000 0.55012322
46 0.00000000 -0.00000000 0.00000000 0.00000000 0.00000002
47 -0.00413713 0.00000000 -0.02059964 -0.35295022 0.00000000
48 0.00000000 -0.23067882 0.00000000 0.00000000 0.55012296
49 -0.00023814 0.00000000 0.35295015 -0.02059964 0.00000000
50 0.00000000 -0.58807540 0.00000000 0.00000000 0.23448733
11 12 13 14 15
1 -0.41915113 -0.88723482 0.00000020 0.00000000 -0.06399111
2 -3.11815324 -2.84500131 0.00000084 0.00000001 0.70354617
3 -70.09045105 77.54484338 -0.00000141 -0.00000001 2.06011403
4 -3.43895907 -0.85728609 0.00000008 -0.00000000 -0.36453539
5 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
6 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
7 -0.00896484 0.04107515 0.00000001 0.00000000 0.06769944
8 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
9 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
10 -1.45602111 0.58067182 -0.00000014 -0.00000000 -0.37812486
11 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
12 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
13 -16.57306858 15.94349269 -0.00000184 -0.00000002 -1.78849320
14 0.01912445 -0.08337687 0.02952736 0.00365040 -0.06495064
15 0.00000000 0.00000001 0.00421512 -0.03409514 -0.00000000
16 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
17 0.01912439 -0.08337695 -0.02952720 -0.00365040 -0.06495059
18 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
19 -0.05127374 -0.03451222 0.00000008 0.00000000 -0.07979059
20 0.64211043 -2.02169335 -0.46611812 -0.05762543 -0.34511885
21 0.00000001 -0.00000002 -0.06654013 0.53822778 0.00000002
22 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
23 0.64211025 -2.02169309 0.46611975 0.05762545 -0.34511915
24 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
25 -0.24367870 -1.62691859 -0.00000031 -0.00000001 -1.90946364
26 0.41915113 0.88723482 0.00000020 0.00000000 -0.06399111
27 3.11815324 2.84500131 0.00000084 0.00000001 0.70354617
28 70.09045105 -77.54484338 -0.00000141 -0.00000001 2.06011403
29 3.43895907 0.85728609 0.00000008 -0.00000000 -0.36453539
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
31 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
32 -0.00896484 0.04107515 -0.00000001 -0.00000000 -0.06769944
33 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
34 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
35 -1.45602111 0.58067182 0.00000014 0.00000000 0.37812486
36 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
37 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
38 -16.57306858 15.94349269 0.00000184 0.00000002 1.78849320
39 -0.01912445 0.08337687 0.02952736 0.00365040 -0.06495064
40 -0.00000000 -0.00000001 0.00421512 -0.03409514 -0.00000000
41 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
42 -0.01912439 0.08337695 -0.02952720 -0.00365040 -0.06495059
43 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
44 0.05127374 0.03451222 0.00000008 0.00000000 -0.07979059
45 -0.64211043 2.02169335 -0.46611812 -0.05762543 -0.34511885
46 -0.00000001 0.00000002 -0.06654013 0.53822778 0.00000002
47 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
48 -0.64211025 2.02169309 0.46611975 0.05762545 -0.34511915
49 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
50 0.24367870 1.62691859 -0.00000031 -0.00000001 -1.90946364
16 17 18 19 20
1 0.00000000 0.00000000 0.00000000 0.00000000 -0.32059153
2 0.00000000 0.00000000 0.00000000 0.00000000 -0.80749189
3 0.00000000 0.00000000 0.00000000 0.00000000 2.65307599
4 0.00000000 0.00000000 0.00000000 0.00000000 -0.22619259
5 0.00173746 0.03067126 0.00367392 0.06242998 0.00000000
6 -0.03067122 0.00173746 -0.06243000 0.00367392 0.00000000
7 0.00000000 0.00000000 0.00000000 0.00000000 0.00113583
8 -0.03606864 -0.63671723 -0.05578023 -0.94785920 0.00000000
9 0.63671723 -0.03606864 0.94785888 -0.05578025 0.00000000
10 0.00000000 0.00000000 0.00000000 0.00000000 0.14213142
11 0.02295645 0.40524853 -0.16405073 -2.78767121 0.00000000
12 -0.40524862 0.02295644 2.78767122 -0.16405072 0.00000000
13 0.00000000 0.00000000 0.00000000 0.00000000 1.56544019
14 0.00000000 0.00000000 0.00000000 0.00000000 -0.13407252
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
16 0.00051474 0.00908661 -0.00086977 -0.01477980 0.00000000
17 0.00000000 0.00000000 0.00000000 0.00000000 -0.13407254
18 -0.00908659 0.00051474 0.01477980 -0.00086977 0.00000000
19 0.00000000 0.00000000 0.00000000 0.00000000 -0.14690561
20 0.00000000 0.00000000 0.00000000 0.00000000 -1.37634335
21 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000003
22 -0.00959348 -0.16935314 -0.08173501 -1.38890189 0.00000000
23 0.00000000 0.00000000 0.00000000 0.00000000 -1.37634283
24 0.16935307 -0.00959348 1.38890173 -0.08173502 0.00000000
25 0.00000000 0.00000000 0.00000000 0.00000000 -0.23437150
26 0.00000000 0.00000000 0.00000000 0.00000000 -0.32059153
27 0.00000000 0.00000000 0.00000000 0.00000000 -0.80749189
28 0.00000000 0.00000000 0.00000000 0.00000000 2.65307599
29 0.00000000 0.00000000 0.00000000 0.00000000 -0.22619259
30 0.00173746 0.03067126 -0.00367392 -0.06242998 0.00000000
31 -0.03067122 0.00173746 0.06243000 -0.00367392 0.00000000
32 0.00000000 0.00000000 0.00000000 0.00000000 -0.00113583
33 -0.03606864 -0.63671723 0.05578023 0.94785920 0.00000000
34 0.63671723 -0.03606864 -0.94785888 0.05578025 0.00000000
35 0.00000000 0.00000000 0.00000000 0.00000000 -0.14213142
36 0.02295645 0.40524853 0.16405073 2.78767121 0.00000000
37 -0.40524862 0.02295644 -2.78767122 0.16405072 0.00000000
38 0.00000000 0.00000000 0.00000000 0.00000000 -1.56544019
39 0.00000000 0.00000000 0.00000000 0.00000000 -0.13407252
40 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
41 -0.00051474 -0.00908661 -0.00086977 -0.01477980 0.00000000
42 0.00000000 0.00000000 0.00000000 0.00000000 -0.13407254
43 0.00908659 -0.00051474 0.01477980 -0.00086977 0.00000000
44 0.00000000 0.00000000 0.00000000 0.00000000 -0.14690561
45 0.00000000 0.00000000 0.00000000 0.00000000 -1.37634335
46 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000003
47 0.00959348 0.16935314 -0.08173501 -1.38890189 0.00000000
48 0.00000000 0.00000000 0.00000000 0.00000000 -1.37634283
49 -0.16935307 0.00959348 1.38890173 -0.08173502 0.00000000
50 0.00000000 0.00000000 0.00000000 0.00000000 -0.23437150
21 22 23 24 25
1 -0.23015508 0.00000020 0.00000001 0.00000000 0.00000000
2 10.29546428 -0.00002217 -0.00000158 0.00000000 0.00000000
3 38.53995903 -0.00003983 -0.00000261 0.00000000 0.00000000
4 1.98499051 -0.00000490 -0.00000035 0.00000000 0.00000000
5 0.00000000 0.00000000 0.00000000 0.00257491 0.04340338
6 0.00000000 0.00000000 0.00000000 -0.04340335 0.00257492
7 0.05503195 -0.00000009 -0.00000001 0.00000000 0.00000000
8 0.00000000 0.00000000 0.00000000 -0.03566804 -0.60122897
9 0.00000000 0.00000000 0.00000000 0.60122891 -0.03566804
10 4.12097281 -0.00000810 -0.00000057 0.00000000 0.00000000
11 0.00000000 0.00000000 0.00000000 0.01040037 0.17531114
12 0.00000000 0.00000000 0.00000000 -0.17531108 0.01040037
13 9.62971176 -0.00001231 -0.00000083 0.00000000 0.00000000
14 -0.00770140 -0.04287784 0.00173601 0.00000000 0.00000000
15 -0.00000001 -0.00200458 -0.04951086 0.00000000 0.00000000
16 0.00000000 0.00000000 0.00000000 -0.00193179 -0.03256274
17 -0.00770129 0.04287757 -0.00173603 0.00000000 0.00000000
18 0.00000000 0.00000000 0.00000000 0.03256273 -0.00193179
19 0.19469980 -0.00000051 -0.00000004 0.00000000 0.00000000
20 -0.39533045 1.34539971 -0.05447245 0.00000000 0.00000000
21 0.00000042 0.06289922 1.55353553 0.00000000 0.00000000
22 0.00000000 0.00000000 0.00000000 0.06891576 1.16166030
23 -0.39533683 -1.34540281 0.05447220 0.00000000 0.00000000
24 0.00000000 0.00000000 0.00000000 -1.16166031 0.06891576
25 2.38063020 -0.00000659 -0.00000048 0.00000000 0.00000000
26 0.23015508 -0.00000020 -0.00000001 0.00000000 0.00000000
27 -10.29546428 0.00002217 0.00000158 0.00000000 0.00000000
28 -38.53995903 0.00003983 0.00000261 0.00000000 0.00000000
29 -1.98499051 0.00000490 0.00000035 0.00000000 0.00000000
30 0.00000000 0.00000000 0.00000000 0.00257491 0.04340338
31 0.00000000 0.00000000 0.00000000 -0.04340335 0.00257492
32 0.05503195 -0.00000009 -0.00000001 0.00000000 0.00000000
33 0.00000000 0.00000000 0.00000000 -0.03566804 -0.60122897
34 0.00000000 0.00000000 0.00000000 0.60122891 -0.03566804
35 4.12097281 -0.00000810 -0.00000057 0.00000000 0.00000000
36 0.00000000 0.00000000 0.00000000 0.01040037 0.17531114
37 0.00000000 0.00000000 0.00000000 -0.17531108 0.01040037
38 9.62971176 -0.00001231 -0.00000083 0.00000000 0.00000000
39 0.00770140 0.04287784 -0.00173601 0.00000000 0.00000000
40 0.00000001 0.00200458 0.04951086 0.00000000 0.00000000
41 0.00000000 0.00000000 0.00000000 0.00193179 0.03256274
42 0.00770129 -0.04287757 0.00173603 0.00000000 0.00000000
43 0.00000000 0.00000000 0.00000000 -0.03256273 0.00193179
44 -0.19469980 0.00000051 0.00000004 0.00000000 0.00000000
45 0.39533045 -1.34539971 0.05447245 0.00000000 0.00000000
46 -0.00000042 -0.06289922 -1.55353553 0.00000000 0.00000000
47 0.00000000 0.00000000 0.00000000 -0.06891576 -1.16166030
48 0.39533683 1.34540281 -0.05447220 0.00000000 0.00000000
49 0.00000000 0.00000000 0.00000000 1.16166031 -0.06891576
50 -2.38063020 0.00000659 0.00000048 0.00000000 0.00000000
26 27 28 29 30
1 -0.25129212 0.43946116 0.00000000 0.00000000 1.25642938
2 5.46027958 -2.18137423 0.00000000 0.00000000 29.18695172
3 71.69244830 -1.19414907 0.00000000 0.00000000 37.68224974
4 -0.27737624 0.18204056 0.00000000 0.00000000 1.04330839
5 0.00000000 0.00000000 0.00430138 -0.07527170 0.00000000
6 0.00000000 0.00000000 -0.07527161 -0.00430138 0.00000000
7 0.07318244 -0.08424148 0.00000000 0.00000000 0.09454007
8 0.00000000 0.00000000 -0.21201736 3.71018258 0.00000000
9 0.00000000 0.00000000 3.71018253 0.21201736 0.00000000
10 3.39850005 2.20930822 0.00000000 0.00000000 13.50241446
11 0.00000000 0.00000000 -0.11161755 1.95324303 0.00000000
12 0.00000000 0.00000000 1.95324323 0.11161753 0.00000000
13 14.58556290 1.46676288 0.00000000 0.00000000 8.69474186
14 -0.19568360 0.05217985 0.00000000 0.00000000 -0.05998429
15 -0.00000000 -0.00000000 0.00000000 0.00000000 -0.00000001
16 0.00000000 0.00000000 -0.00489925 0.08573401 0.00000000
17 -0.19568357 0.05217988 0.00000000 0.00000000 -0.05998413
18 0.00000000 0.00000000 0.08573404 0.00489925 0.00000000
19 0.00468261 0.12550655 0.00000000 0.00000000 0.38857215
20 -3.90641450 0.17008213 0.00000000 0.00000000 -1.92745115
21 -0.00000010 0.00000000 0.00000000 0.00000000 0.00000001
22 0.00000000 0.00000000 -0.10498168 1.83711927 0.00000000
23 -3.90641300 0.17008210 0.00000000 0.00000000 -1.92745132
24 0.00000000 0.00000000 1.83711936 0.10498167 0.00000000
25 -1.11097367 2.43413888 0.00000000 0.00000000 1.96888216
26 0.25129212 0.43946116 0.00000000 0.00000000 -1.25642938
27 -5.46027958 -2.18137423 0.00000000 0.00000000 -29.18695172
28 -71.69244830 -1.19414907 0.00000000 0.00000000 -37.68224974
29 0.27737624 0.18204056 0.00000000 0.00000000 -1.04330839
30 0.00000000 0.00000000 -0.00430138 0.07527170 0.00000000
31 0.00000000 0.00000000 0.07527161 0.00430138 0.00000000
32 0.07318244 0.08424148 0.00000000 0.00000000 0.09454007
33 0.00000000 0.00000000 0.21201736 -3.71018258 0.00000000
34 0.00000000 0.00000000 -3.71018253 -0.21201736 0.00000000
35 3.39850005 -2.20930822 0.00000000 0.00000000 13.50241446
36 0.00000000 0.00000000 0.11161755 -1.95324303 0.00000000
37 0.00000000 0.00000000 -1.95324323 -0.11161753 0.00000000
38 14.58556290 -1.46676288 0.00000000 0.00000000 8.69474186
39 0.19568360 0.05217985 0.00000000 0.00000000 0.05998429
40 0.00000000 -0.00000000 0.00000000 0.00000000 0.00000001
41 0.00000000 0.00000000 -0.00489925 0.08573401 0.00000000
42 0.19568357 0.05217988 0.00000000 0.00000000 0.05998413
43 0.00000000 0.00000000 0.08573404 0.00489925 0.00000000
44 -0.00468261 0.12550655 0.00000000 0.00000000 -0.38857215
45 3.90641450 0.17008213 0.00000000 0.00000000 1.92745115
46 0.00000010 0.00000000 0.00000000 0.00000000 -0.00000001
47 0.00000000 0.00000000 -0.10498168 1.83711927 0.00000000
48 3.90641300 0.17008210 0.00000000 0.00000000 1.92745132
49 0.00000000 0.00000000 1.83711936 0.10498167 0.00000000
50 1.11097367 2.43413888 0.00000000 0.00000000 -1.96888216
31 32 33 34 35
1 -6.66940097 -5.56060546 0.00000000 0.00000000 -0.00000273
2 2.23625014 20.54396601 0.00000000 0.00000000 0.00000127
3 2.49117683 46.68507306 0.00000000 0.00000000 0.00000102
4 -0.20498422 -0.44763617 0.00000000 0.00000000 -0.00000009
5 0.00000000 0.00000000 -0.03576377 -0.63201444 0.00000000
6 0.00000000 0.00000000 0.63201448 -0.03576377 0.00000000
7 0.01885552 0.56621159 0.00000000 0.00000000 0.00000004
8 0.00000000 0.00000000 0.02613224 0.46180673 0.00000000
9 0.00000000 0.00000000 -0.46180680 0.02613223 0.00000000
10 0.40868304 8.90122337 0.00000000 0.00000000 0.00000017
11 0.00000000 0.00000000 -0.00911902 -0.16115054 0.00000000
12 0.00000000 0.00000000 0.16115057 -0.00911902 0.00000000
13 0.73233294 9.12170138 0.00000000 0.00000000 0.00000023
14 -0.56256608 -0.68568446 0.00000000 0.00000000 0.59138205
15 -0.00000002 -0.00000000 0.00000000 0.00000000 0.00655049
16 0.00000000 0.00000000 -0.01872993 -0.33099378 0.00000000
17 -0.56256571 -0.68568441 0.00000000 0.00000000 -0.59138283
18 0.00000000 0.00000000 0.33099375 -0.01872993 0.00000000
19 -0.90899984 0.24106595 0.00000000 0.00000000 -0.00000040
20 -1.57184884 -4.12801657 0.00000000 0.00000000 -0.21347547
21 0.00000001 0.00000000 0.00000000 0.00000000 -0.00236457
22 0.00000000 0.00000000 0.00907104 0.16030270 0.00000000
23 -1.57184899 -4.12801658 0.00000000 0.00000000 0.21347414
24 0.00000000 0.00000000 -0.16030268 0.00907104 0.00000000
25 -0.81542416 -1.40062726 0.00000000 0.00000000 -0.00000042
26 -6.66940097 5.56060546 0.00000000 0.00000000 -0.00000273
27 2.23625014 -20.54396601 0.00000000 0.00000000 0.00000127
28 2.49117683 -46.68507306 0.00000000 0.00000000 0.00000102
29 -0.20498422 0.44763617 0.00000000 0.00000000 -0.00000009
30 0.00000000 0.00000000 -0.03576377 -0.63201444 0.00000000
31 0.00000000 0.00000000 0.63201448 -0.03576377 0.00000000
32 -0.01885552 0.56621159 0.00000000 0.00000000 -0.00000004
33 0.00000000 0.00000000 0.02613224 0.46180673 0.00000000
34 0.00000000 0.00000000 -0.46180680 0.02613223 0.00000000
35 -0.40868304 8.90122337 0.00000000 0.00000000 -0.00000017
36 0.00000000 0.00000000 -0.00911902 -0.16115054 0.00000000
37 0.00000000 0.00000000 0.16115057 -0.00911902 0.00000000
38 -0.73233294 9.12170138 0.00000000 0.00000000 -0.00000023
39 -0.56256608 0.68568446 0.00000000 0.00000000 0.59138205
40 -0.00000002 0.00000000 0.00000000 0.00000000 0.00655049
41 0.00000000 0.00000000 0.01872993 0.33099378 0.00000000
42 -0.56256571 0.68568441 0.00000000 0.00000000 -0.59138283
43 0.00000000 0.00000000 -0.33099375 0.01872993 0.00000000
44 -0.90899984 -0.24106595 0.00000000 0.00000000 -0.00000040
45 -1.57184884 4.12801657 0.00000000 0.00000000 -0.21347547
46 0.00000001 -0.00000000 0.00000000 0.00000000 -0.00236457
47 0.00000000 0.00000000 -0.00907104 -0.16030270 0.00000000
48 -1.57184899 4.12801658 0.00000000 0.00000000 0.21347414
49 0.00000000 0.00000000 0.16030268 -0.00907104 0.00000000
50 -0.81542416 1.40062726 0.00000000 0.00000000 -0.00000042
36 37 38 39 40
1 -0.00000028 -0.10075780 0.00000050 0.00000005 0.00000000
2 0.00000013 -1.81777670 0.00001282 0.00000137 0.00000000
3 0.00000011 -0.59155338 0.00001474 0.00000158 0.00000000
4 -0.00000001 0.08172385 0.00000017 0.00000002 0.00000000
5 0.00000000 0.00000000 0.00000000 0.00000000 0.03896581
6 0.00000000 0.00000000 0.00000000 0.00000000 -0.69098701
7 0.00000000 -1.00352689 -0.00000001 -0.00000000 0.00000000
8 0.00000000 0.00000000 0.00000000 0.00000000 -0.02661570
9 0.00000000 0.00000000 0.00000000 0.00000000 0.47198058
10 0.00000002 2.15623825 0.00000578 0.00000062 0.00000000
11 0.00000000 0.00000000 0.00000000 0.00000000 0.00633616
12 0.00000000 0.00000000 0.00000000 0.00000000 -0.11236018
13 0.00000002 0.72145632 0.00000316 0.00000034 0.00000000
14 -0.00567293 0.04678454 0.82002601 -0.00547983 0.00000000
15 0.68286962 0.00000000 0.00632751 0.94688494 0.00000000
16 0.00000000 0.00000000 0.00000000 0.00000000 -0.03457347
17 0.00567285 0.04678447 -0.82002681 0.00547974 0.00000000
18 0.00000000 0.00000000 0.00000000 0.00000000 0.61309700
19 -0.00000004 0.52721883 0.00000034 0.00000004 0.00000000
20 0.00204771 0.11393267 -0.45847297 0.00306359 0.00000000
21 -0.24649949 -0.00000000 -0.00353767 -0.52939775 0.00000000
22 0.00000000 0.00000000 0.00000000 0.00000000 0.02077149
23 -0.00204785 0.11393268 0.45847067 -0.00306384 0.00000000
24 0.00000000 0.00000000 0.00000000 0.00000000 -0.36834424
25 -0.00000004 1.54158161 0.00000025 0.00000003 0.00000000
26 -0.00000028 -0.10075780 -0.00000050 -0.00000005 0.00000000
27 0.00000013 -1.81777670 -0.00001282 -0.00000137 0.00000000
28 0.00000011 -0.59155338 -0.00001474 -0.00000158 0.00000000
29 -0.00000001 0.08172385 -0.00000017 -0.00000002 0.00000000
30 0.00000000 0.00000000 0.00000000 0.00000000 0.03896581
31 0.00000000 0.00000000 0.00000000 0.00000000 -0.69098701
32 -0.00000000 1.00352689 -0.00000001 -0.00000000 0.00000000
33 0.00000000 0.00000000 0.00000000 0.00000000 -0.02661570
34 0.00000000 0.00000000 0.00000000 0.00000000 0.47198058
35 -0.00000002 -2.15623825 0.00000578 0.00000062 0.00000000
36 0.00000000 0.00000000 0.00000000 0.00000000 0.00633616
37 0.00000000 0.00000000 0.00000000 0.00000000 -0.11236018
38 -0.00000002 -0.72145632 0.00000316 0.00000034 0.00000000
39 -0.00567293 0.04678454 -0.82002601 0.00547983 0.00000000
40 0.68286962 0.00000000 -0.00632751 -0.94688494 0.00000000
41 0.00000000 0.00000000 0.00000000 0.00000000 0.03457347
42 0.00567285 0.04678447 0.82002681 -0.00547974 0.00000000
43 0.00000000 0.00000000 0.00000000 0.00000000 -0.61309700
44 -0.00000004 0.52721883 -0.00000034 -0.00000004 0.00000000
45 0.00204771 0.11393267 0.45847297 -0.00306359 0.00000000
46 -0.24649949 -0.00000000 0.00353767 0.52939775 0.00000000
47 0.00000000 0.00000000 0.00000000 0.00000000 -0.02077149
48 -0.00204785 0.11393268 -0.45847067 0.00306384 0.00000000
49 0.00000000 0.00000000 0.00000000 0.00000000 0.36834424
50 -0.00000004 1.54158161 -0.00000025 -0.00000003 0.00000000
41 42 43 44 45
1 0.00000000 0.00000000 0.00000000 -4.00993522 -4.86237869
2 0.00000000 0.00000000 0.00000000 -20.00623525 3.94837824
3 0.00000000 0.00000000 0.00000000 -10.54292890 1.97761212
4 0.00000000 0.00000000 0.00000000 -0.73724944 -0.16166788
5 0.69098704 -0.03315038 -0.58812308 0.00000000 0.00000000
6 0.03896581 0.58812314 -0.03315038 0.00000000 0.00000000
7 0.00000000 0.00000000 0.00000000 0.25553185 -0.10235435
8 -0.47198058 0.18283424 3.24367421 0.00000000 0.00000000
9 -0.02661570 -3.24367436 0.18283423 0.00000000 0.00000000
10 0.00000000 0.00000000 0.00000000 -9.96856463 0.69226786
11 0.11236018 0.04132359 0.73312445 0.00000000 0.00000000
12 0.00633616 -0.73312451 0.04132359 0.00000000 0.00000000
13 0.00000000 0.00000000 0.00000000 -2.85579317 0.37487574
14 0.00000000 0.00000000 0.00000000 0.01182214 -1.77871941
15 0.00000000 0.00000000 0.00000000 0.00000003 -0.00000001
16 -0.61309699 0.05778161 1.02510736 0.00000000 0.00000000
17 0.00000000 0.00000000 0.00000000 0.01182167 -1.77871928
18 -0.03457347 -1.02510730 0.05778161 0.00000000 0.00000000
19 0.00000000 0.00000000 0.00000000 -1.65481090 -1.21412983
20 0.00000000 0.00000000 0.00000000 0.26606259 -1.38353690
21 0.00000000 0.00000000 0.00000000 -0.00000002 0.00000000
22 0.36834420 0.05674928 1.00679265 0.00000000 0.00000000
23 0.00000000 0.00000000 0.00000000 0.26606287 -1.38353694
24 0.02077149 -1.00679272 0.05674928 0.00000000 0.00000000
25 0.00000000 0.00000000 0.00000000 -1.75508465 -0.88317248
26 0.00000000 0.00000000 0.00000000 4.00993522 -4.86237869
27 0.00000000 0.00000000 0.00000000 20.00623525 3.94837824
28 0.00000000 0.00000000 0.00000000 10.54292890 1.97761212
29 0.00000000 0.00000000 0.00000000 0.73724944 -0.16166788
30 0.69098704 0.03315038 0.58812308 0.00000000 0.00000000
31 0.03896581 -0.58812314 0.03315038 0.00000000 0.00000000
32 0.00000000 0.00000000 0.00000000 0.25553185 0.10235435
33 -0.47198058 -0.18283424 -3.24367421 0.00000000 0.00000000
34 -0.02661570 3.24367436 -0.18283423 0.00000000 0.00000000
35 0.00000000 0.00000000 0.00000000 -9.96856463 -0.69226786
36 0.11236018 -0.04132359 -0.73312445 0.00000000 0.00000000
37 0.00633616 0.73312451 -0.04132359 0.00000000 0.00000000
38 0.00000000 0.00000000 0.00000000 -2.85579317 -0.37487574
39 0.00000000 0.00000000 0.00000000 -0.01182214 -1.77871941
40 0.00000000 0.00000000 0.00000000 -0.00000003 -0.00000001
41 0.61309699 0.05778161 1.02510736 0.00000000 0.00000000
42 0.00000000 0.00000000 0.00000000 -0.01182167 -1.77871928
43 0.03457347 -1.02510730 0.05778161 0.00000000 0.00000000
44 0.00000000 0.00000000 0.00000000 1.65481090 -1.21412983
45 0.00000000 0.00000000 0.00000000 -0.26606259 -1.38353690
46 0.00000000 0.00000000 0.00000000 0.00000002 0.00000000
47 -0.36834420 0.05674928 1.00679265 0.00000000 0.00000000
48 0.00000000 0.00000000 0.00000000 -0.26606287 -1.38353694
49 -0.02077149 -1.00679272 0.05674928 0.00000000 0.00000000
50 0.00000000 0.00000000 0.00000000 1.75508465 -0.88317248
46 47 48 49 50
1 0.00000000 0.00000000 2.63214731 -5.79857287 14.46973167
2 0.00000000 0.00000000 -18.67437851 0.14418912 9.69223543
3 0.00000000 0.00000000 -30.81164045 0.27177395 -4.24594683
4 0.00000000 0.00000000 0.36024775 -0.03387609 0.64656784
5 0.06344800 1.12670532 0.00000000 0.00000000 0.00000000
6 -1.12670529 0.06344800 0.00000000 0.00000000 0.00000000
7 0.00000000 0.00000000 -0.38457792 -0.17466580 3.00859811
8 -0.00746915 -0.13263672 0.00000000 0.00000000 0.00000000
9 0.13263676 -0.00746915 0.00000000 0.00000000 0.00000000
10 0.00000000 0.00000000 -7.11024528 1.07281708 6.06115727
11 -0.02697434 -0.47900840 0.00000000 0.00000000 0.00000000
12 0.47900845 -0.02697433 0.00000000 0.00000000 0.00000000
13 0.00000000 0.00000000 -5.90473695 0.01227647 -0.23062105
14 0.00000000 0.00000000 1.77357365 -0.44446057 0.83560218
15 0.00000000 0.00000000 0.00000002 -0.00000000 0.00000000
16 0.07237023 1.28514574 0.00000000 0.00000000 0.00000000
17 0.00000000 0.00000000 1.77357332 -0.44446053 0.83560217
18 -1.28514579 0.07237023 0.00000000 0.00000000 0.00000000
19 0.00000000 0.00000000 0.64903328 1.25392750 3.60051641
20 0.00000000 0.00000000 3.24138656 -0.16899509 1.00134222
21 0.00000000 0.00000000 -0.00000001 0.00000000 0.00000000
22 -0.01791509 -0.31813491 0.00000000 0.00000000 0.00000000
23 0.00000000 0.00000000 3.24138670 -0.16899511 1.00134222
24 0.31813495 -0.01791509 0.00000000 0.00000000 0.00000000
25 0.00000000 0.00000000 1.35432621 0.12067969 1.84524964
26 0.00000000 0.00000000 -2.63214731 -5.79857287 -14.46973167
27 0.00000000 0.00000000 18.67437851 0.14418912 -9.69223543
28 0.00000000 0.00000000 30.81164045 0.27177395 4.24594683
29 0.00000000 0.00000000 -0.36024775 -0.03387609 -0.64656784
30 -0.06344800 -1.12670532 0.00000000 0.00000000 0.00000000
31 1.12670529 -0.06344800 0.00000000 0.00000000 0.00000000
32 0.00000000 0.00000000 -0.38457792 0.17466580 3.00859811
33 0.00746915 0.13263672 0.00000000 0.00000000 0.00000000
34 -0.13263676 0.00746915 0.00000000 0.00000000 0.00000000
35 0.00000000 0.00000000 -7.11024528 -1.07281708 6.06115727
36 0.02697434 0.47900840 0.00000000 0.00000000 0.00000000
37 -0.47900845 0.02697433 0.00000000 0.00000000 0.00000000
38 0.00000000 0.00000000 -5.90473695 -0.01227647 -0.23062105
39 0.00000000 0.00000000 -1.77357365 -0.44446057 -0.83560218
40 0.00000000 0.00000000 -0.00000002 -0.00000000 -0.00000000
41 0.07237023 1.28514574 0.00000000 0.00000000 0.00000000
42 0.00000000 0.00000000 -1.77357332 -0.44446053 -0.83560217
43 -1.28514579 0.07237023 0.00000000 0.00000000 0.00000000
44 0.00000000 0.00000000 -0.64903328 1.25392750 -3.60051641
45 0.00000000 0.00000000 -3.24138656 -0.16899509 -1.00134222
46 0.00000000 0.00000000 0.00000001 0.00000000 -0.00000000
47 -0.01791509 -0.31813491 0.00000000 0.00000000 0.00000000
48 0.00000000 0.00000000 -3.24138670 -0.16899511 -1.00134222
49 0.31813495 -0.01791509 0.00000000 0.00000000 0.00000000
50 0.00000000 0.00000000 -1.35432621 0.12067969 -1.84524964
---------------------------------------
Kohn-Sham orbital energies
---------------------------------------
1
1 -0.44386593
2 -0.02814323
3 -0.01012613
4 0.05868925
5 0.07469699
6 0.07469723
7 0.16537338
8 0.19988049
9 0.19988061
10 0.22196977
11 0.27771356
12 0.39051184
13 0.59400519
14 0.59400523
15 0.64214495
16 0.66854493
17 0.66854540
18 0.70897681
19 0.70897695
20 0.78712869
21 0.85469058
22 0.87531777
23 0.87531787
24 0.88579773
25 0.88579785
26 1.04797431
27 1.53617619
28 1.66190283
29 1.66190326
30 2.05449521
31 2.54575339
32 2.70939641
33 3.16252802
34 3.16252862
35 3.19395059
36 3.19395183
37 3.82880478
38 3.99215285
39 3.99215502
40 4.00131976
41 4.00132020
42 4.08936808
43 4.08936850
44 4.72905845
45 5.11121749
46 5.30645040
47 5.30645129
48 5.31813867
49 5.54890954
50 9.45521098
-------------------------------------------------
ENSEMBLE ENERGIES
-------------------------------------------------
Ensemble energy: -1.0374641329 au
GIC Ensemble energy: -0.9655322033 au
-------------------------------------------------
-------------------------------------------------
INDIVIDUAL KINETIC ENERGIES
-------------------------------------------------
Kinetic energy state 1: 1.1710475390 au
Kinetic energy state 2: 0.3517955640 au
-------------------------------------------------
-------------------------------------------------
INDIVIDUAL POTENTIAL ENERGIES
-------------------------------------------------
Potential energy state 1: -3.6870562617 au
Potential energy state 2: -1.1947146170 au
-------------------------------------------------
-------------------------------------------------
INDIVIDUAL HARTREE ENERGIES
-------------------------------------------------
Hartree energy state 1: 1.3390814012 au
Hartree energy state 2: 0.4022862150 au
-------------------------------------------------
-------------------------------------------------
INDIVIDUAL EXCHANGE ENERGIES
-------------------------------------------------
Exchange energy state 1: -0.5735317145 au
Exchange energy state 2: -0.0396458967 au
-------------------------------------------------
-------------------------------------------------
INDIVIDUAL CORRELATION ENERGIES
-------------------------------------------------
Correlation energy state 1: -0.0949439213 au
Correlation energy state 2: -0.0404439046 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: -1.1311172431 au
Individual energy state 2: 0.1935630750 au
-------------------------------------------------
Excitation energy 1 -> 2: 1.3246803180 au
x energy contribution : 0.5338858178 au
c energy contribution : 0.0545000168 au
xc energy contribution : 0.5883858345 au
x ensemble derivative : 0.0000000000 au
c ensemble derivative : 0.0000000000 au
xc ensemble derivative : 0.0000000000 au
-------------------------------------------------
Excitation energy 1 -> 2: 36.0463874871 eV
x energy contribution : 14.5277730786 eV
c energy contribution : 1.4830209940 eV
xc energy contribution : 16.0107940726 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 = 37.678 seconds
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