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FarDFT/Data/H2_aug-cc-pvtz_RMFL20_RVWN5_0.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 1.00000000
2 0.00000000
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 0.025346 seconds
1
2
3
4
7
10
13
19
25
26
27
28
29
32
35
38
44
Computed ERIs in 0.719235 seconds
Scaling integrals by 1.0000000000000000
Total CPU time for reading integrals = 0.507 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: RVWN5 *
*******************************************************************
------------------------------------------------------------------------------------------
| # | E(KS) | Ex(KS) | Ec(KS) | Conv | nEl |
------------------------------------------------------------------------------------------
| 1 | 17.2248241000 | -0.8135464645 | -0.1064424023 | 0.055880 | 2.000020 |
| 2 | -1.1356473450 | -0.5546481947 | -0.0936225068 | 0.044140 | 2.000000 |
| 3 | -1.1364137284 | -0.5566097105 | -0.0938348871 | 0.028168 | 2.000000 |
| 4 | -1.1369030303 | -0.5585501319 | -0.0940814915 | 0.000696 | 2.000000 |
| 5 | -1.1369038687 | -0.5589219664 | -0.0941111065 | 0.000057 | 2.000000 |
| 6 | -1.1369038731 | -0.5589502415 | -0.0941133459 | 0.000000 | 2.000000 |
------------------------------------------------------------------------------------------
-------------------------------------------------
Summary
-------------------------------------------------
One-electron energy: -2.4950934393 au
Kinetic energy: 1.1050505413 au
Potential energy: -3.6001439806 au
-------------------------------------------------
Two-electron energy: 0.6439038519 au
Coulomb energy: 1.2969674393 au
Exchange energy: -0.5589502415 au
Correlation energy: -0.0941133459 au
-------------------------------------------------
Electronic energy: -1.8511895874 au
Nuclear repulsion: 0.7142857143 au
Kohn-Sham energy: -1.1369038731 au
-------------------------------------------------
KS HOMO energy: -10.262794 eV
KS LUMO energy: 0.309569 eV
KS HOMO-LUMO gap: 10.572362 eV
-------------------------------------------------
-----------------------------------------
Kohn-Sham orbital coefficients
-----------------------------------------
1 2 3 4 5
1 -0.80685233 0.24269784 0.15536320 0.22815596 0.00000000
2 -0.27461579 0.22527285 0.06238846 -0.80923802 0.00000000
3 -0.13022006 0.72231072 0.46361388 -6.31554907 0.00000000
4 -0.00495642 3.20186092 -0.68321584 -5.10448673 0.00000000
5 0.00000000 0.00000000 0.00000000 0.00000000 -0.00588985
6 0.00000000 0.00000000 0.00000000 0.00000000 -0.01869148
7 -0.01064075 -0.00674698 0.00615086 -0.01113077 0.00000000
8 0.00000000 0.00000000 0.00000000 0.00000000 0.00060487
9 0.00000000 0.00000000 0.00000000 0.00000000 0.00191956
10 -0.01026255 -0.00051877 -0.00732815 -0.36452136 0.00000000
11 0.00000000 0.00000000 0.00000000 0.00000000 -0.15325554
12 0.00000000 0.00000000 0.00000000 0.00000000 -0.48635784
13 -0.00448854 0.01810566 -0.02882009 -2.18182025 0.00000000
14 0.00006612 0.00009842 -0.00923300 -0.00834540 0.00000000
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
16 0.00000000 0.00000000 0.00000000 0.00000000 -0.00052858
17 0.00006612 0.00009842 -0.00923300 -0.00834540 0.00000000
18 0.00000000 0.00000000 0.00000000 0.00000000 -0.00167744
19 -0.00064691 0.00117534 -0.00973726 -0.02394986 0.00000000
20 -0.00521439 0.00703525 -0.06525443 -0.08311855 0.00000000
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
22 0.00000000 0.00000000 0.00000000 0.00000000 0.00014156
23 -0.00521439 0.00703525 -0.06525443 -0.08311855 0.00000000
24 0.00000000 0.00000000 0.00000000 0.00000000 0.00044926
25 -0.00473509 0.02228000 -0.09639689 -0.26320900 0.00000000
26 -0.80685233 -0.24269784 0.15536320 -0.22815596 0.00000000
27 -0.27461579 -0.22527285 0.06238846 0.80923802 0.00000000
28 -0.13022006 -0.72231072 0.46361388 6.31554907 0.00000000
29 -0.00495642 -3.20186092 -0.68321584 5.10448673 0.00000000
30 0.00000000 0.00000000 0.00000000 0.00000000 -0.00588985
31 0.00000000 0.00000000 0.00000000 0.00000000 -0.01869148
32 0.01064075 -0.00674698 -0.00615086 -0.01113077 0.00000000
33 0.00000000 0.00000000 0.00000000 0.00000000 0.00060487
34 0.00000000 0.00000000 0.00000000 0.00000000 0.00191956
35 0.01026255 -0.00051877 0.00732815 -0.36452136 0.00000000
36 0.00000000 0.00000000 0.00000000 0.00000000 -0.15325554
37 0.00000000 0.00000000 0.00000000 0.00000000 -0.48635784
38 0.00448854 0.01810566 0.02882009 -2.18182025 0.00000000
39 0.00006612 -0.00009842 -0.00923300 0.00834540 0.00000000
40 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
41 0.00000000 0.00000000 0.00000000 0.00000000 0.00052858
42 0.00006612 -0.00009842 -0.00923300 0.00834540 0.00000000
43 0.00000000 0.00000000 0.00000000 0.00000000 0.00167744
44 -0.00064691 -0.00117534 -0.00973726 0.02394986 0.00000000
45 -0.00521439 -0.00703525 -0.06525443 0.08311855 0.00000000
46 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
47 0.00000000 0.00000000 0.00000000 0.00000000 -0.00014156
48 -0.00521439 -0.00703525 -0.06525443 0.08311855 0.00000000
49 0.00000000 0.00000000 0.00000000 0.00000000 -0.00044926
50 -0.00473509 -0.02228000 -0.09639689 0.26320900 0.00000000
6 7 8 9 10
1 0.00000000 0.55122775 0.00000000 0.00000000 0.58660846
2 0.00000000 0.27468494 0.00000000 0.00000000 0.99019808
3 0.00000000 -2.08247528 0.00000000 0.00000000 -1.67046967
4 0.00000000 0.66377240 0.00000000 0.00000000 0.22916309
5 -0.01869148 0.00000000 -0.00534577 0.01214101 0.00000000
6 0.00588985 0.00000000 -0.01214101 -0.00534577 0.00000000
7 0.00000000 -0.00530961 0.00000000 0.00000000 0.00476369
8 0.00191956 0.00000000 0.13377148 -0.30381438 0.00000000
9 -0.00060487 0.00000000 0.30381438 0.13377148 0.00000000
10 0.00000000 0.17179590 0.00000000 0.00000000 -0.07198404
11 -0.48635784 0.00000000 1.19524302 -2.71456992 0.00000000
12 0.15325554 0.00000000 2.71456992 1.19524302 0.00000000
13 0.00000000 1.36931384 0.00000000 0.00000000 -2.03866867
14 0.00000000 0.03315704 0.00000000 0.00000000 0.04708755
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
16 -0.00167744 0.00000000 -0.00006242 0.00014175 0.00000000
17 0.00000000 0.03315704 0.00000000 0.00000000 0.04708755
18 0.00052858 0.00000000 -0.00014175 -0.00006242 0.00000000
19 0.00000000 0.03995949 0.00000000 0.00000000 0.06108075
20 0.00000000 0.25826888 0.00000000 0.00000000 0.55790987
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
22 0.00044926 0.00000000 0.13996943 -0.31789083 0.00000000
23 0.00000000 0.25826888 0.00000000 0.00000000 0.55790987
24 -0.00014156 0.00000000 0.31789083 0.13996943 0.00000000
25 0.00000000 0.60360705 0.00000000 0.00000000 0.24110821
26 0.00000000 0.55122775 0.00000000 0.00000000 0.58660846
27 0.00000000 0.27468494 0.00000000 0.00000000 0.99019808
28 0.00000000 -2.08247529 0.00000000 0.00000000 -1.67046967
29 0.00000000 0.66377240 0.00000000 0.00000000 0.22916309
30 -0.01869148 0.00000000 0.00534577 -0.01214101 0.00000000
31 0.00588985 0.00000000 0.01214101 0.00534577 0.00000000
32 0.00000000 0.00530961 0.00000000 0.00000000 -0.00476369
33 0.00191956 0.00000000 -0.13377148 0.30381438 0.00000000
34 -0.00060487 0.00000000 -0.30381438 -0.13377148 0.00000000
35 0.00000000 -0.17179590 0.00000000 0.00000000 0.07198404
36 -0.48635784 0.00000000 -1.19524302 2.71456992 0.00000000
37 0.15325554 0.00000000 -2.71456992 -1.19524302 0.00000000
38 0.00000000 -1.36931384 0.00000000 0.00000000 2.03866867
39 0.00000000 0.03315704 0.00000000 0.00000000 0.04708755
40 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
41 0.00167744 0.00000000 -0.00006242 0.00014175 0.00000000
42 0.00000000 0.03315704 0.00000000 0.00000000 0.04708755
43 -0.00052858 0.00000000 -0.00014175 -0.00006242 0.00000000
44 0.00000000 0.03995949 0.00000000 0.00000000 0.06108075
45 0.00000000 0.25826888 0.00000000 0.00000000 0.55790987
46 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
47 -0.00044926 0.00000000 0.13996943 -0.31789083 0.00000000
48 0.00000000 0.25826888 0.00000000 0.00000000 0.55790987
49 0.00014156 0.00000000 0.31789083 0.13996943 0.00000000
50 0.00000000 0.60360705 0.00000000 0.00000000 0.24110821
11 12 13 14 15
1 -0.37356060 -0.88925188 0.00000000 0.00000000 -0.05439338
2 -2.95527240 -3.15641252 0.00000000 0.00000000 0.74508832
3 -72.66298272 74.32310516 0.00000000 0.00000000 2.00817276
4 -3.24272865 -1.01732021 0.00000000 0.00000000 -0.35457515
5 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
6 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
7 -0.01073516 0.03896289 0.00000000 0.00000000 0.06614674
8 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
9 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
10 -1.44905272 0.45416272 0.00000000 0.00000000 -0.39008857
11 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
12 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
13 -17.08342207 15.17871689 0.00000000 0.00000000 -1.83105973
14 0.02241947 -0.08128436 -0.03191217 0.00000000 -0.06345087
15 0.00000000 0.00000000 0.00000000 0.03684898 0.00000000
16 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
17 0.02241947 -0.08128436 0.03191217 -0.00000000 -0.06345087
18 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
19 -0.04971568 -0.04014395 0.00000000 0.00000000 -0.07847472
20 0.70308292 -1.99658203 0.47044418 -0.00000000 -0.32593442
21 0.00000000 0.00000000 -0.00000001 -0.54322214 0.00000000
22 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
23 0.70308292 -1.99658203 -0.47044418 0.00000000 -0.32593442
24 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
25 -0.18062862 -1.67447649 0.00000000 0.00000000 -1.91502836
26 0.37356060 0.88925188 0.00000000 0.00000000 -0.05439338
27 2.95527240 3.15641252 0.00000000 0.00000000 0.74508832
28 72.66298272 -74.32310516 0.00000000 0.00000000 2.00817276
29 3.24272865 1.01732021 0.00000000 0.00000000 -0.35457515
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
31 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
32 -0.01073516 0.03896289 0.00000000 0.00000000 -0.06614674
33 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
34 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
35 -1.44905272 0.45416272 0.00000000 0.00000000 0.39008857
36 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
37 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
38 -17.08342207 15.17871689 0.00000000 0.00000000 1.83105973
39 -0.02241947 0.08128436 -0.03191217 0.00000000 -0.06345087
40 0.00000000 0.00000000 0.00000000 0.03684898 0.00000000
41 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
42 -0.02241947 0.08128436 0.03191217 -0.00000000 -0.06345087
43 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
44 0.04971568 0.04014395 0.00000000 0.00000000 -0.07847472
45 -0.70308292 1.99658203 0.47044418 -0.00000000 -0.32593442
46 0.00000000 0.00000000 -0.00000001 -0.54322214 0.00000000
47 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
48 -0.70308292 1.99658203 -0.47044418 0.00000000 -0.32593442
49 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
50 0.18062862 1.67447649 0.00000000 0.00000000 -1.91502836
16 17 18 19 20
1 0.00000000 0.00000000 0.00000000 0.00000000 0.35977287
2 0.00000000 0.00000000 0.00000000 0.00000000 0.76565826
3 0.00000000 0.00000000 0.00000000 0.00000000 -2.67055894
4 0.00000000 0.00000000 0.00000000 0.00000000 0.23104022
5 -0.03209553 0.01383632 0.05310294 0.03162578 0.00000000
6 0.01383632 0.03209553 0.03162578 -0.05310294 0.00000000
7 0.00000000 0.00000000 0.00000000 0.00000000 -0.00150719
8 0.59191517 -0.25517339 -0.83231597 -0.49569090 0.00000000
9 -0.25517339 -0.59191517 -0.49569090 0.83231597 0.00000000
10 0.00000000 0.00000000 0.00000000 0.00000000 -0.13760973
11 -0.36632456 0.15792175 -2.41331760 -1.43726616 0.00000000
12 0.15792175 0.36632456 -1.43726616 2.41331760 0.00000000
13 0.00000000 0.00000000 0.00000000 0.00000000 -1.53742687
14 0.00000000 0.00000000 0.00000000 0.00000000 0.13785300
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
16 -0.00981015 0.00422914 -0.01241795 -0.00739558 0.00000000
17 0.00000000 0.00000000 0.00000000 0.00000000 0.13785300
18 0.00422914 0.00981015 -0.00739558 0.01241795 0.00000000
19 0.00000000 0.00000000 0.00000000 0.00000000 0.15332923
20 0.00000000 0.00000000 0.00000000 0.00000000 1.38551099
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
22 0.15006486 -0.06469265 -1.20444118 -0.71731236 0.00000000
23 0.00000000 0.00000000 0.00000000 0.00000000 1.38551099
24 -0.06469265 -0.15006486 -0.71731236 1.20444118 0.00000000
25 0.00000000 0.00000000 0.00000000 0.00000000 0.25862635
26 0.00000000 0.00000000 0.00000000 0.00000000 0.35977287
27 0.00000000 0.00000000 0.00000000 0.00000000 0.76565826
28 0.00000000 0.00000000 0.00000000 0.00000000 -2.67055894
29 0.00000000 0.00000000 0.00000000 0.00000000 0.23104022
30 -0.03209553 0.01383632 -0.05310294 -0.03162578 0.00000000
31 0.01383632 0.03209553 -0.03162578 0.05310294 0.00000000
32 0.00000000 0.00000000 0.00000000 0.00000000 0.00150719
33 0.59191517 -0.25517339 0.83231597 0.49569090 0.00000000
34 -0.25517339 -0.59191517 0.49569090 -0.83231597 0.00000000
35 0.00000000 0.00000000 0.00000000 0.00000000 0.13760973
36 -0.36632456 0.15792175 2.41331760 1.43726616 0.00000000
37 0.15792175 0.36632456 1.43726616 -2.41331760 0.00000000
38 0.00000000 0.00000000 0.00000000 0.00000000 1.53742687
39 0.00000000 0.00000000 0.00000000 0.00000000 0.13785300
40 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
41 0.00981015 -0.00422914 -0.01241795 -0.00739558 0.00000000
42 0.00000000 0.00000000 0.00000000 0.00000000 0.13785300
43 -0.00422914 -0.00981015 -0.00739558 0.01241795 0.00000000
44 0.00000000 0.00000000 0.00000000 0.00000000 0.15332923
45 0.00000000 0.00000000 0.00000000 0.00000000 1.38551099
46 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
47 -0.15006486 0.06469265 -1.20444118 -0.71731236 0.00000000
48 0.00000000 0.00000000 0.00000000 0.00000000 1.38551099
49 0.06469265 0.15006486 -0.71731236 1.20444118 0.00000000
50 0.00000000 0.00000000 0.00000000 0.00000000 0.25862635
21 22 23 24 25
1 0.23933726 0.00000000 0.00000000 0.00000000 0.00000000
2 -10.42558703 0.00000000 0.00000000 0.00000000 0.00000000
3 -42.10984115 0.00000000 0.00000000 0.00000000 0.00000000
4 -1.94738124 0.00000000 0.00000000 0.00000000 0.00000000
5 0.00000000 0.00000000 0.00000000 -0.04177367 0.01572062
6 0.00000000 0.00000000 0.00000000 -0.01572062 -0.04177367
7 -0.05688848 0.00000000 0.00000000 0.00000000 0.00000000
8 0.00000000 0.00000000 0.00000000 0.56104708 -0.21113790
9 0.00000000 0.00000000 0.00000000 0.21113790 0.56104708
10 -4.24715119 0.00000000 0.00000000 0.00000000 0.00000000
11 0.00000000 0.00000000 0.00000000 -0.15975065 0.06011869
12 0.00000000 0.00000000 0.00000000 -0.06011869 -0.15975065
13 -10.35662408 0.00000000 0.00000000 0.00000000 0.00000000
14 0.01463717 0.04430784 -0.00000000 0.00000000 0.00000000
15 0.00000000 -0.00000000 -0.05116223 0.00000000 0.00000000
16 0.00000000 0.00000000 0.00000000 0.03141469 -0.01182224
17 0.01463717 -0.04430784 0.00000000 0.00000000 0.00000000
18 0.00000000 0.00000000 0.00000000 0.01182224 0.03141469
19 -0.19169646 0.00000000 0.00000000 0.00000000 0.00000000
20 0.55971865 -1.34728156 0.00000001 0.00000000 0.00000000
21 0.00000000 0.00000001 1.55570672 0.00000000 0.00000000
22 0.00000000 0.00000000 0.00000000 -1.09059061 0.41042013
23 0.55971865 1.34728156 -0.00000001 0.00000000 0.00000000
24 0.00000000 0.00000000 0.00000000 -0.41042013 -1.09059061
25 -2.31972799 0.00000000 0.00000000 0.00000000 0.00000000
26 -0.23933726 0.00000000 0.00000000 0.00000000 0.00000000
27 10.42558703 -0.00000000 0.00000000 0.00000000 0.00000000
28 42.10984115 -0.00000000 0.00000000 0.00000000 -0.00000000
29 1.94738124 0.00000000 0.00000000 0.00000000 0.00000000
30 0.00000000 0.00000000 0.00000000 -0.04177367 0.01572062
31 0.00000000 0.00000000 0.00000000 -0.01572062 -0.04177367
32 -0.05688848 0.00000000 0.00000000 0.00000000 0.00000000
33 0.00000000 0.00000000 0.00000000 0.56104708 -0.21113790
34 0.00000000 0.00000000 0.00000000 0.21113790 0.56104708
35 -4.24715119 0.00000000 0.00000000 0.00000000 0.00000000
36 0.00000000 0.00000000 0.00000000 -0.15975065 0.06011869
37 0.00000000 0.00000000 0.00000000 -0.06011869 -0.15975065
38 -10.35662408 0.00000000 0.00000000 0.00000000 0.00000000
39 -0.01463717 -0.04430784 0.00000000 0.00000000 0.00000000
40 0.00000000 0.00000000 0.05116223 0.00000000 0.00000000
41 0.00000000 0.00000000 0.00000000 -0.03141469 0.01182224
42 -0.01463717 0.04430784 -0.00000000 0.00000000 0.00000000
43 0.00000000 0.00000000 0.00000000 -0.01182224 -0.03141469
44 0.19169646 0.00000000 0.00000000 0.00000000 0.00000000
45 -0.55971865 1.34728156 -0.00000001 0.00000000 0.00000000
46 0.00000000 -0.00000001 -1.55570672 0.00000000 0.00000000
47 0.00000000 0.00000000 0.00000000 1.09059061 -0.41042013
48 -0.55971865 -1.34728156 0.00000001 0.00000000 0.00000000
49 0.00000000 0.00000000 0.00000000 0.41042013 1.09059061
50 2.31972799 0.00000000 0.00000000 0.00000000 0.00000000
26 27 28 29 30
1 0.27429342 -0.45034931 0.00000000 0.00000000 -1.21160498
2 -5.12060231 2.18483791 0.00000000 0.00000000 -29.42668576
3 -70.40924423 1.17797339 0.00000000 0.00000000 -38.37310591
4 0.35012077 -0.17906445 0.00000000 0.00000000 -1.03232281
5 0.00000000 0.00000000 -0.00557711 -0.07965782 0.00000000
6 0.00000000 0.00000000 -0.07965782 0.00557711 0.00000000
7 -0.07318707 0.08873204 0.00000000 0.00000000 -0.09723120
8 0.00000000 0.00000000 0.25994803 3.71283434 0.00000000
9 0.00000000 0.00000000 3.71283434 -0.25994803 0.00000000
10 -3.24945649 -2.21714639 0.00000000 0.00000000 -13.61339941
11 0.00000000 0.00000000 0.13612354 1.94425067 0.00000000
12 0.00000000 0.00000000 1.94425067 -0.13612354 0.00000000
13 -14.26270021 -1.46561008 0.00000000 0.00000000 -8.83052378
14 0.19741591 -0.05179613 0.00000000 0.00000000 0.06729520
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
16 0.00000000 0.00000000 0.00599488 0.08562477 0.00000000
17 0.19741591 -0.05179613 0.00000000 0.00000000 0.06729520
18 0.00000000 0.00000000 0.08562477 -0.00599488 0.00000000
19 0.00193824 -0.12478357 0.00000000 0.00000000 -0.39371236
20 3.89960093 -0.16446796 0.00000000 0.00000000 1.98021925
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
22 0.00000000 0.00000000 0.12825171 1.83181741 0.00000000
23 3.89960093 -0.16446796 0.00000000 0.00000000 1.98021925
24 0.00000000 0.00000000 1.83181741 -0.12825171 0.00000000
25 1.20253386 -2.42812149 0.00000000 0.00000000 -1.94935362
26 -0.27429342 -0.45034931 0.00000000 0.00000000 1.21160498
27 5.12060231 2.18483791 0.00000000 0.00000000 29.42668576
28 70.40924423 1.17797339 0.00000000 0.00000000 38.37310591
29 -0.35012077 -0.17906445 0.00000000 0.00000000 1.03232281
30 0.00000000 0.00000000 0.00557711 0.07965782 0.00000000
31 0.00000000 0.00000000 0.07965782 -0.00557711 0.00000000
32 -0.07318707 -0.08873204 0.00000000 0.00000000 -0.09723120
33 0.00000000 0.00000000 -0.25994803 -3.71283434 0.00000000
34 0.00000000 0.00000000 -3.71283434 0.25994803 0.00000000
35 -3.24945649 2.21714639 0.00000000 0.00000000 -13.61339941
36 0.00000000 0.00000000 -0.13612354 -1.94425067 0.00000000
37 0.00000000 0.00000000 -1.94425067 0.13612354 0.00000000
38 -14.26270021 1.46561008 0.00000000 0.00000000 -8.83052378
39 -0.19741591 -0.05179613 0.00000000 0.00000000 -0.06729520
40 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
41 0.00000000 0.00000000 0.00599488 0.08562477 0.00000000
42 -0.19741591 -0.05179613 0.00000000 0.00000000 -0.06729520
43 0.00000000 0.00000000 0.08562477 -0.00599488 0.00000000
44 -0.00193824 -0.12478357 0.00000000 0.00000000 0.39371236
45 -3.89960093 -0.16446796 0.00000000 0.00000000 -1.98021925
46 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
47 0.00000000 0.00000000 0.12825171 1.83181741 0.00000000
48 -3.89960093 -0.16446796 0.00000000 0.00000000 -1.98021925
49 0.00000000 0.00000000 1.83181741 -0.12825171 0.00000000
50 -1.20253386 -2.42812149 0.00000000 0.00000000 1.94935362
31 32 33 34 35
1 6.69762918 5.59039820 0.00000000 0.00000000 0.00000000
2 -2.27383002 -20.34884718 0.00000000 0.00000000 0.00000000
3 -2.48793184 -46.27977743 0.00000000 0.00000000 0.00000000
4 0.20518010 0.45621018 0.00000000 0.00000000 0.00000000
5 0.00000000 0.00000000 0.15094576 0.61505708 0.00000000
6 0.00000000 0.00000000 0.61505708 -0.15094576 0.00000000
7 -0.02339871 -0.56928809 0.00000000 0.00000000 0.00000000
8 0.00000000 0.00000000 -0.10928907 -0.44531900 0.00000000
9 0.00000000 0.00000000 -0.44531900 0.10928907 0.00000000
10 -0.40037259 -8.79909401 0.00000000 0.00000000 0.00000000
11 0.00000000 0.00000000 0.03801971 0.15491852 0.00000000
12 0.00000000 0.00000000 0.15491852 -0.03801971 0.00000000
13 -0.72288774 -9.03104225 0.00000000 0.00000000 0.00000000
14 0.57314230 0.69426357 0.00000000 0.00000000 0.59129702
15 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000
16 0.00000000 0.00000000 0.07890337 0.32150671 0.00000000
17 0.57314230 0.69426357 0.00000000 0.00000000 -0.59129702
18 0.00000000 0.00000000 0.32150671 -0.07890337 0.00000000
19 0.91956320 -0.23337509 0.00000000 0.00000000 0.00000000
20 1.57083285 4.10877685 0.00000000 0.00000000 -0.21176760
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
22 0.00000000 0.00000000 -0.03808707 -0.15519297 0.00000000
23 1.57083285 4.10877685 0.00000000 0.00000000 0.21176760
24 0.00000000 0.00000000 -0.15519297 0.03808707 0.00000000
25 0.82536031 1.41656733 0.00000000 0.00000000 0.00000000
26 6.69762918 -5.59039820 0.00000000 0.00000000 0.00000000
27 -2.27383002 20.34884718 0.00000000 0.00000000 0.00000000
28 -2.48793184 46.27977743 0.00000000 0.00000000 0.00000000
29 0.20518010 -0.45621018 0.00000000 0.00000000 0.00000000
30 0.00000000 0.00000000 0.15094576 0.61505708 0.00000000
31 0.00000000 0.00000000 0.61505708 -0.15094576 0.00000000
32 0.02339871 -0.56928809 0.00000000 0.00000000 0.00000000
33 0.00000000 0.00000000 -0.10928907 -0.44531900 0.00000000
34 0.00000000 0.00000000 -0.44531900 0.10928907 0.00000000
35 0.40037259 -8.79909401 0.00000000 0.00000000 0.00000000
36 0.00000000 0.00000000 0.03801971 0.15491852 0.00000000
37 0.00000000 0.00000000 0.15491852 -0.03801971 0.00000000
38 0.72288774 -9.03104225 0.00000000 0.00000000 0.00000000
39 0.57314230 -0.69426357 0.00000000 0.00000000 0.59129702
40 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000
41 0.00000000 0.00000000 -0.07890337 -0.32150671 0.00000000
42 0.57314230 -0.69426357 0.00000000 0.00000000 -0.59129702
43 0.00000000 0.00000000 -0.32150671 0.07890337 0.00000000
44 0.91956320 0.23337509 0.00000000 0.00000000 0.00000000
45 1.57083285 -4.10877685 0.00000000 0.00000000 -0.21176760
46 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
47 0.00000000 0.00000000 0.03808707 0.15519297 0.00000000
48 1.57083285 -4.10877685 0.00000000 0.00000000 0.21176760
49 0.00000000 0.00000000 0.15519297 -0.03808707 0.00000000
50 0.82536031 -1.41656733 0.00000000 0.00000000 0.00000000
36 37 38 39 40
1 0.00000000 0.17802686 0.00000000 0.00000000 0.00000000
2 0.00000000 1.79314795 0.00000000 0.00000000 0.00000000
3 0.00000000 0.57391707 0.00000000 0.00000000 0.00000000
4 0.00000000 -0.07978410 0.00000000 0.00000000 0.00000000
5 0.00000000 0.00000000 0.00000000 0.00000000 -0.67942528
6 0.00000000 0.00000000 0.00000000 0.00000000 0.12891175
7 0.00000000 1.00425206 0.00000000 0.00000000 0.00000000
8 0.00000000 0.00000000 0.00000000 0.00000000 0.46285265
9 0.00000000 0.00000000 0.00000000 0.00000000 -0.08782002
10 0.00000000 -2.15429811 0.00000000 0.00000000 0.00000000
11 0.00000000 0.00000000 0.00000000 0.00000000 -0.10988215
12 0.00000000 0.00000000 0.00000000 0.00000000 0.02084865
13 0.00000000 -0.72007350 0.00000000 0.00000000 0.00000000
14 0.00000000 -0.03993886 -0.81997053 -0.00000000 0.00000000
15 0.68277099 0.00000000 0.00000000 -0.94682041 0.00000000
16 0.00000000 0.00000000 0.00000000 0.00000000 0.60348657
17 -0.00000000 -0.03993886 0.81997053 0.00000000 0.00000000
18 0.00000000 0.00000000 0.00000000 0.00000000 -0.11450340
19 0.00000000 -0.52900815 0.00000000 0.00000000 0.00000000
20 -0.00000000 -0.10446473 0.45619071 0.00000000 0.00000000
21 -0.24452818 0.00000000 -0.00000000 0.52676376 0.00000000
22 0.00000000 0.00000000 0.00000000 0.00000000 -0.36072777
23 0.00000000 -0.10446473 -0.45619071 -0.00000000 0.00000000
24 0.00000000 0.00000000 0.00000000 0.00000000 0.06844321
25 0.00000000 -1.52875959 0.00000000 0.00000000 0.00000000
26 0.00000000 0.17802686 0.00000000 0.00000000 0.00000000
27 0.00000000 1.79314795 0.00000000 0.00000000 0.00000000
28 0.00000000 0.57391707 0.00000000 0.00000000 0.00000000
29 0.00000000 -0.07978410 0.00000000 0.00000000 0.00000000
30 0.00000000 0.00000000 0.00000000 0.00000000 -0.67942528
31 0.00000000 0.00000000 0.00000000 0.00000000 0.12891175
32 0.00000000 -1.00425206 0.00000000 0.00000000 0.00000000
33 0.00000000 0.00000000 0.00000000 0.00000000 0.46285265
34 0.00000000 0.00000000 0.00000000 0.00000000 -0.08782002
35 0.00000000 2.15429811 0.00000000 0.00000000 0.00000000
36 0.00000000 0.00000000 0.00000000 0.00000000 -0.10988215
37 0.00000000 0.00000000 0.00000000 0.00000000 0.02084865
38 0.00000000 0.72007350 0.00000000 0.00000000 0.00000000
39 0.00000000 -0.03993886 0.81997053 0.00000000 0.00000000
40 0.68277099 0.00000000 -0.00000000 0.94682041 0.00000000
41 0.00000000 0.00000000 0.00000000 0.00000000 -0.60348657
42 -0.00000000 -0.03993886 -0.81997053 -0.00000000 0.00000000
43 0.00000000 0.00000000 0.00000000 0.00000000 0.11450340
44 0.00000000 -0.52900815 0.00000000 0.00000000 0.00000000
45 -0.00000000 -0.10446473 -0.45619071 -0.00000000 0.00000000
46 -0.24452818 0.00000000 0.00000000 -0.52676376 0.00000000
47 0.00000000 0.00000000 0.00000000 0.00000000 0.36072777
48 0.00000000 -0.10446473 0.45619071 0.00000000 0.00000000
49 0.00000000 0.00000000 0.00000000 0.00000000 -0.06844321
50 0.00000000 -1.52875959 0.00000000 0.00000000 0.00000000
41 42 43 44 45
1 0.00000000 0.00000000 0.00000000 -4.02972601 4.88644990
2 0.00000000 0.00000000 0.00000000 -19.99282555 -3.93657557
3 0.00000000 0.00000000 0.00000000 -10.56032374 -1.96741143
4 0.00000000 0.00000000 0.00000000 -0.73529968 0.16114832
5 -0.12891175 0.00124311 0.58098566 0.00000000 0.00000000
6 -0.67942528 -0.58098566 0.00124311 0.00000000 0.00000000
7 0.00000000 0.00000000 0.00000000 0.24730882 0.10382200
8 0.08782002 -0.00692594 -3.23693815 0.00000000 0.00000000
9 0.46285265 3.23693815 -0.00692594 0.00000000 0.00000000
10 0.00000000 0.00000000 0.00000000 -9.96351815 -0.70011891
11 -0.02084865 -0.00155675 -0.72756970 0.00000000 0.00000000
12 -0.10988215 0.72756970 -0.00155675 0.00000000 0.00000000
13 0.00000000 0.00000000 0.00000000 -2.85839421 -0.36952193
14 0.00000000 0.00000000 0.00000000 0.01227291 1.78025268
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
16 0.11450340 -0.00221549 -1.03544030 0.00000000 0.00000000
17 0.00000000 0.00000000 0.00000000 0.01227291 1.78025268
18 0.60348657 1.03544030 -0.00221549 0.00000000 0.00000000
19 0.00000000 0.00000000 0.00000000 -1.66220165 1.19364488
20 0.00000000 0.00000000 0.00000000 0.26738731 1.37616187
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
22 -0.06844321 -0.00214385 -1.00196037 0.00000000 0.00000000
23 0.00000000 0.00000000 0.00000000 0.26738731 1.37616187
24 -0.36072777 1.00196037 -0.00214385 0.00000000 0.00000000
25 0.00000000 0.00000000 0.00000000 -1.75235299 0.87881832
26 0.00000000 0.00000000 0.00000000 4.02972601 4.88644990
27 0.00000000 0.00000000 0.00000000 19.99282555 -3.93657557
28 0.00000000 0.00000000 0.00000000 10.56032374 -1.96741143
29 0.00000000 0.00000000 0.00000000 0.73529968 0.16114832
30 -0.12891175 -0.00124311 -0.58098566 0.00000000 0.00000000
31 -0.67942528 0.58098566 -0.00124311 0.00000000 0.00000000
32 0.00000000 0.00000000 0.00000000 0.24730882 -0.10382200
33 0.08782002 0.00692594 3.23693815 0.00000000 0.00000000
34 0.46285265 -3.23693815 0.00692594 0.00000000 0.00000000
35 0.00000000 0.00000000 0.00000000 -9.96351815 0.70011891
36 -0.02084865 0.00155675 0.72756970 0.00000000 0.00000000
37 -0.10988215 -0.72756970 0.00155675 0.00000000 0.00000000
38 0.00000000 0.00000000 0.00000000 -2.85839421 0.36952193
39 0.00000000 0.00000000 0.00000000 -0.01227291 1.78025268
40 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
41 -0.11450340 -0.00221549 -1.03544030 0.00000000 0.00000000
42 0.00000000 0.00000000 0.00000000 -0.01227291 1.78025268
43 -0.60348657 1.03544030 -0.00221549 0.00000000 0.00000000
44 0.00000000 0.00000000 0.00000000 1.66220165 1.19364488
45 0.00000000 0.00000000 0.00000000 -0.26738731 1.37616187
46 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
47 0.06844321 -0.00214385 -1.00196037 0.00000000 0.00000000
48 0.00000000 0.00000000 0.00000000 -0.26738731 1.37616187
49 0.36072777 1.00196037 -0.00214385 0.00000000 0.00000000
50 0.00000000 0.00000000 0.00000000 1.75235299 0.87881832
46 47 48 49 50
1 0.00000000 0.00000000 2.64202475 -5.74456333 14.45619848
2 0.00000000 0.00000000 -18.51301866 0.10696422 9.70451374
3 0.00000000 0.00000000 -30.60955718 0.25173988 -4.17051337
4 0.00000000 0.00000000 0.36134292 -0.03231095 0.64440744
5 -1.09765865 -0.27835082 0.00000000 0.00000000 0.00000000
6 -0.27835082 1.09765865 0.00000000 0.00000000 0.00000000
7 0.00000000 0.00000000 -0.37313195 -0.16738042 3.01005086
8 0.14180809 0.03596054 0.00000000 0.00000000 0.00000000
9 0.03596054 -0.14180809 0.00000000 0.00000000 0.00000000
10 0.00000000 0.00000000 -7.03562300 1.05531362 6.06121652
11 0.46612646 0.11820312 0.00000000 0.00000000 0.00000000
12 0.11820312 -0.46612646 0.00000000 0.00000000 0.00000000
13 0.00000000 0.00000000 -5.86271822 0.00576488 -0.21712224
14 0.00000000 0.00000000 1.77196759 -0.42399044 0.83097820
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
16 -1.24091641 -0.31467897 0.00000000 0.00000000 0.00000000
17 0.00000000 0.00000000 1.77196759 -0.42399044 0.83097820
18 -0.31467897 1.24091641 0.00000000 0.00000000 0.00000000
19 0.00000000 0.00000000 0.66197338 1.26443791 3.59481431
20 0.00000000 0.00000000 3.22409434 -0.15403833 0.99305911
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
22 0.31160864 0.07901958 0.00000000 0.00000000 0.00000000
23 0.00000000 0.00000000 3.22409434 -0.15403833 0.99305911
24 0.07901958 -0.31160864 0.00000000 0.00000000 0.00000000
25 0.00000000 0.00000000 1.35502075 0.12486743 1.83899413
26 0.00000000 0.00000000 -2.64202475 -5.74456333 -14.45619848
27 0.00000000 0.00000000 18.51301866 0.10696422 -9.70451374
28 0.00000000 -0.00000000 30.60955718 0.25173988 4.17051337
29 0.00000000 0.00000000 -0.36134292 -0.03231095 -0.64440744
30 1.09765865 0.27835082 0.00000000 0.00000000 0.00000000
31 0.27835082 -1.09765865 0.00000000 0.00000000 0.00000000
32 0.00000000 0.00000000 -0.37313195 0.16738042 3.01005086
33 -0.14180809 -0.03596054 0.00000000 0.00000000 0.00000000
34 -0.03596054 0.14180809 0.00000000 0.00000000 0.00000000
35 0.00000000 0.00000000 -7.03562300 -1.05531362 6.06121652
36 -0.46612646 -0.11820312 0.00000000 0.00000000 0.00000000
37 -0.11820312 0.46612646 0.00000000 0.00000000 0.00000000
38 0.00000000 0.00000000 -5.86271822 -0.00576488 -0.21712224
39 0.00000000 0.00000000 -1.77196759 -0.42399044 -0.83097820
40 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
41 -1.24091641 -0.31467897 0.00000000 0.00000000 0.00000000
42 0.00000000 0.00000000 -1.77196759 -0.42399044 -0.83097820
43 -0.31467897 1.24091641 0.00000000 0.00000000 0.00000000
44 0.00000000 0.00000000 -0.66197338 1.26443791 -3.59481431
45 0.00000000 0.00000000 -3.22409434 -0.15403833 -0.99305911
46 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
47 0.31160864 0.07901958 0.00000000 0.00000000 0.00000000
48 0.00000000 0.00000000 -3.22409434 -0.15403833 -0.99305911
49 0.07901958 -0.31160864 0.00000000 0.00000000 0.00000000
50 0.00000000 0.00000000 -1.35502075 0.12486743 -1.83899413
---------------------------------------
Kohn-Sham orbital energies
---------------------------------------
1
1 -0.37715071
2 0.01137644
3 0.02075344
4 0.09776458
5 0.10259439
6 0.10259439
7 0.20091552
8 0.23247776
9 0.23247776
10 0.25011072
11 0.32353349
12 0.42612301
13 0.62452766
14 0.62452767
15 0.68297082
16 0.71663364
17 0.71663364
18 0.74387680
19 0.74387680
20 0.82192874
21 0.89799173
22 0.90452779
23 0.90452787
24 0.91654333
25 0.91654333
26 1.08530237
27 1.58564631
28 1.70787644
29 1.70787644
30 2.09850676
31 2.59661954
32 2.76153140
33 3.23551650
34 3.23551650
35 3.25676968
36 3.25677084
37 3.89379521
38 4.05141955
39 4.05142162
40 4.06142145
41 4.06142145
42 4.14509089
43 4.14509089
44 4.78749649
45 5.16807967
46 5.37388154
47 5.37388154
48 5.37920482
49 5.61645834
50 9.52156859
-------------------------------------------------
ENSEMBLE ENERGIES
-------------------------------------------------
Ensemble energy: -1.1369038731 au
GIC Ensemble energy: -1.1369038731 au
-------------------------------------------------
-------------------------------------------------
INDIVIDUAL KINETIC ENERGIES
-------------------------------------------------
Kinetic energy state 1: 1.1050505413 au
Kinetic energy state 2: 0.3250679134 au
-------------------------------------------------
-------------------------------------------------
INDIVIDUAL POTENTIAL ENERGIES
-------------------------------------------------
Potential energy state 1: -3.6001439806 au
Potential energy state 2: -1.1497008227 au
-------------------------------------------------
-------------------------------------------------
INDIVIDUAL HARTREE ENERGIES
-------------------------------------------------
Hartree energy state 1: 1.2969674393 au
Hartree energy state 2: 0.3902123431 au
-------------------------------------------------
-------------------------------------------------
INDIVIDUAL EXCHANGE ENERGIES
-------------------------------------------------
Exchange energy state 1: -0.5589502415 au
Exchange energy state 2: 0.0253167133 au
-------------------------------------------------
-------------------------------------------------
INDIVIDUAL CORRELATION ENERGIES
-------------------------------------------------
Correlation energy state 1: -0.0941133459 au
Correlation energy state 2: -0.0257329105 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: -0.1771677494 au
c ensemble derivative state 2: 0.0000000000 au
xc ensemble derivative state 2: -0.1771677494 au
-------------------------------------------------
-------------------------------------------------
INDIVIDUAL AND EXCITATION ENERGIES
-------------------------------------------------
Individual energy state 1: -1.1369038731 au
Individual energy state 2: 0.1022812015 au
-------------------------------------------------
Excitation energy 1 -> 2: 1.2391850747 au
x energy contribution : 0.5842669548 au
c energy contribution : 0.0683804354 au
xc energy contribution : 0.6526473902 au
x ensemble derivative : -0.1771677494 au
c ensemble derivative : 0.0000000000 au
xc ensemble derivative : -0.1771677494 au
-------------------------------------------------
Excitation energy 1 -> 2: 33.7199434169 eV
x energy contribution : 15.8987136461 eV
c energy contribution : 1.8607264239 eV
xc energy contribution : 17.7594400700 eV
x ensemble derivative : -4.8209800187 eV
c ensemble derivative : 0.0000000000 eV
xc ensemble derivative : -4.8209800187 eV
-------------------------------------------------
Total CPU time for GOC-RKS = 36.123 seconds
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