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FarDFT/Data/H2_aug-cc-pvtz_RS51_RVWN5_0.275.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 0.72500000
2 0.27500000
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 0.014767 seconds
1
2
3
4
7
10
13
19
25
26
27
28
29
32
35
38
44
Computed ERIs in 0.972010 seconds
Scaling integrals by 1.0000000000000000
Total CPU time for reading integrals = 0.504 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 | 15.1540990248 | -0.7006961658 | -0.1012730633 | 0.097556 | 2.000014 |
| 2 | -0.8950251991 | -0.4127416002 | -0.0782120675 | 0.047397 | 2.000000 |
| 3 | -0.9046731057 | -0.4416958695 | -0.0815118229 | 0.016353 | 2.000000 |
| 4 | -0.9061204029 | -0.4570980544 | -0.0833689735 | 0.000436 | 2.000000 |
| 5 | -0.9061220699 | -0.4569969198 | -0.0833717760 | 0.000062 | 2.000000 |
| 6 | -0.9061220844 | -0.4570410743 | -0.0833766422 | 0.000002 | 2.000000 |
------------------------------------------------------------------------------------------
-------------------------------------------------
Summary
-------------------------------------------------
One-electron energy: -2.0989414145 au
Kinetic energy: 1.0364788442 au
Potential energy: -3.1354202587 au
-------------------------------------------------
Two-electron energy: 0.4785336159 au
Coulomb energy: 1.0189513324 au
Exchange energy: -0.4570410743 au
Correlation energy: -0.0833766422 au
-------------------------------------------------
Electronic energy: -1.6204077986 au
Nuclear repulsion: 0.7142857143 au
Kohn-Sham energy: -0.9061220844 au
-------------------------------------------------
KS HOMO energy: -13.862359 eV
KS LUMO energy: -1.379500 eV
KS HOMO-LUMO gap: 12.482859 eV
-------------------------------------------------
-----------------------------------------
Kohn-Sham orbital coefficients
-----------------------------------------
1 2 3 4 5
1 0.87328727 0.33676559 0.17402530 0.26414806 0.00000000
2 0.28817476 0.16623515 0.03947144 -0.48698721 0.00000000
3 0.09912489 -1.51407468 0.32580431 -3.47248001 0.00000000
4 0.00050980 2.26745747 -0.62599669 -5.33801250 0.00000000
5 0.00000000 0.00000000 0.00000000 0.00000000 -0.01933607
6 0.00000000 0.00000000 0.00000000 0.00000000 -0.00110614
7 0.01395719 -0.01061059 0.00587044 -0.01076040 0.00000000
8 0.00000000 0.00000000 0.00000000 0.00000000 -0.02812534
9 0.00000000 0.00000000 0.00000000 0.00000000 -0.00160894
10 0.02037758 -0.06739381 0.01684057 -0.24552752 0.00000000
11 0.00000000 0.00000000 0.00000000 0.00000000 -0.49188104
12 0.00000000 0.00000000 0.00000000 0.00000000 -0.02813864
13 0.00253164 -0.58440133 0.15043019 -1.40979556 0.00000000
14 0.00036677 0.00026806 -0.00783925 -0.00727352 0.00000000
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
16 0.00000000 0.00000000 0.00000000 0.00000000 -0.00292977
17 0.00036675 0.00026807 -0.00783927 -0.00727353 0.00000000
18 0.00000000 0.00000000 0.00000000 0.00000000 -0.00016760
19 0.00244508 -0.00370334 -0.00748397 -0.01937312 0.00000000
20 0.00273589 0.01542155 -0.06584787 -0.09388732 0.00000000
21 0.00000001 0.00000003 -0.00000001 0.00000002 0.00000000
22 0.00000000 0.00000000 0.00000000 0.00000000 0.00723690
23 0.00273579 0.01542110 -0.06584774 -0.09388762 0.00000000
24 0.00000000 0.00000000 0.00000000 0.00000000 0.00041400
25 0.00622040 -0.00393806 -0.04489302 -0.20932464 0.00000000
26 0.87328727 -0.33676559 0.17402530 -0.26414806 0.00000000
27 0.28817476 -0.16623515 0.03947144 0.48698721 0.00000000
28 0.09912489 1.51407468 0.32580431 3.47248001 0.00000000
29 0.00050980 -2.26745747 -0.62599669 5.33801250 0.00000000
30 0.00000000 0.00000000 0.00000000 0.00000000 -0.01933607
31 0.00000000 0.00000000 0.00000000 0.00000000 -0.00110614
32 -0.01395719 -0.01061059 -0.00587044 -0.01076040 0.00000000
33 0.00000000 0.00000000 0.00000000 0.00000000 -0.02812534
34 0.00000000 0.00000000 0.00000000 0.00000000 -0.00160894
35 -0.02037758 -0.06739381 -0.01684057 -0.24552752 0.00000000
36 0.00000000 0.00000000 0.00000000 0.00000000 -0.49188104
37 0.00000000 0.00000000 0.00000000 0.00000000 -0.02813864
38 -0.00253164 -0.58440133 -0.15043019 -1.40979556 0.00000000
39 0.00036677 -0.00026806 -0.00783925 0.00727352 0.00000000
40 0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000
41 0.00000000 0.00000000 0.00000000 0.00000000 0.00292977
42 0.00036675 -0.00026807 -0.00783927 0.00727353 0.00000000
43 0.00000000 0.00000000 0.00000000 0.00000000 0.00016760
44 0.00244508 0.00370334 -0.00748397 0.01937312 0.00000000
45 0.00273589 -0.01542155 -0.06584787 0.09388732 0.00000000
46 0.00000001 -0.00000003 -0.00000001 -0.00000002 0.00000000
47 0.00000000 0.00000000 0.00000000 0.00000000 -0.00723690
48 0.00273579 -0.01542110 -0.06584774 0.09388762 0.00000000
49 0.00000000 0.00000000 0.00000000 0.00000000 -0.00041400
50 0.00622040 0.00393806 -0.04489302 0.20932464 0.00000000
6 7 8 9 10
1 0.00000000 0.50851601 0.00000000 0.00000000 0.59922542
2 0.00000000 0.22946196 0.00000000 0.00000000 0.97284134
3 0.00000000 -1.99739618 0.00000000 0.00000000 -1.62548771
4 0.00000000 0.70647355 0.00000000 0.00000000 0.22521887
5 -0.00110614 0.00000000 -0.01218962 0.00069992 0.00000000
6 0.01933608 0.00000000 -0.00069992 -0.01218965 0.00000000
7 0.00000000 -0.00277172 0.00000000 0.00000000 0.00622215
8 -0.00160894 0.00000000 0.32935625 -0.01891150 0.00000000
9 0.02812534 0.00000000 0.01891147 0.32935663 0.00000000
10 0.00000000 0.16917217 0.00000000 0.00000000 -0.07022320
11 -0.02813864 0.00000000 2.93731460 -0.16865920 0.00000000
12 0.49188104 0.00000000 0.16865915 2.93731538 0.00000000
13 0.00000000 1.38910694 0.00000000 0.00000000 -1.99299030
14 0.00000000 0.03070143 0.00000000 0.00000000 0.04482387
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
16 -0.00016760 0.00000000 -0.00036213 0.00002079 0.00000000
17 0.00000000 0.03070140 0.00000000 0.00000000 0.04482382
18 0.00292977 0.00000000 -0.00002079 -0.00036214 0.00000000
19 0.00000000 0.03747547 0.00000000 0.00000000 0.05965060
20 0.00000000 0.22786322 0.00000000 0.00000000 0.52681963
21 0.00000000 -0.00000001 0.00000000 0.00000000 -0.00000003
22 0.00041400 0.00000000 0.33675855 -0.01933653 0.00000000
23 0.00000000 0.22786343 0.00000000 0.00000000 0.52682006
24 -0.00723692 0.00000000 0.01933651 0.33675897 0.00000000
25 0.00000000 0.55669013 0.00000000 0.00000000 0.21996867
26 0.00000000 0.50851601 0.00000000 0.00000000 0.59922542
27 0.00000000 0.22946196 0.00000000 0.00000000 0.97284134
28 0.00000000 -1.99739618 0.00000000 0.00000000 -1.62548771
29 0.00000000 0.70647355 0.00000000 0.00000000 0.22521887
30 -0.00110614 0.00000000 0.01218962 -0.00069992 0.00000000
31 0.01933608 0.00000000 0.00069992 0.01218965 0.00000000
32 0.00000000 0.00277172 0.00000000 0.00000000 -0.00622215
33 -0.00160894 0.00000000 -0.32935625 0.01891150 0.00000000
34 0.02812534 0.00000000 -0.01891147 -0.32935663 0.00000000
35 0.00000000 -0.16917217 0.00000000 0.00000000 0.07022320
36 -0.02813864 0.00000000 -2.93731460 0.16865920 0.00000000
37 0.49188104 0.00000000 -0.16865915 -2.93731538 0.00000000
38 0.00000000 -1.38910694 0.00000000 0.00000000 1.99299030
39 0.00000000 0.03070143 0.00000000 0.00000000 0.04482387
40 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
41 0.00016760 0.00000000 -0.00036213 0.00002079 0.00000000
42 0.00000000 0.03070140 0.00000000 0.00000000 0.04482382
43 -0.00292977 0.00000000 -0.00002079 -0.00036214 0.00000000
44 0.00000000 0.03747547 0.00000000 0.00000000 0.05965060
45 0.00000000 0.22786322 0.00000000 0.00000000 0.52681963
46 0.00000000 -0.00000001 0.00000000 0.00000000 -0.00000003
47 -0.00041400 0.00000000 0.33675855 -0.01933653 0.00000000
48 0.00000000 0.22786343 0.00000000 0.00000000 0.52682006
49 0.00723692 0.00000000 0.01933651 0.33675897 0.00000000
50 0.00000000 0.55669013 0.00000000 0.00000000 0.21996867
11 12 13 14 15
1 -0.47431154 -0.85792951 0.00000081 0.00000011 0.06840876
2 -3.14460593 -2.60320018 0.00000067 0.00000009 -0.64695102
3 -64.58484723 81.48020878 -0.00000455 -0.00000063 -2.12996916
4 -3.65310980 -0.69688134 0.00000057 0.00000008 0.37812340
5 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
6 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
7 -0.00557254 0.04136440 -0.00000004 -0.00000001 -0.06853558
8 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
9 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
10 -1.36277861 0.66610393 0.00000008 0.00000001 0.35575487
11 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
12 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
13 -15.44299519 16.90019202 -0.00000085 -0.00000012 1.77011702
14 0.01353048 -0.08233281 -0.02757039 -0.00063716 0.06608775
15 -0.00000000 -0.00000000 0.00073576 -0.03183572 0.00000000
16 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
17 0.01353050 -0.08233275 0.02757077 0.00063722 0.06608772
18 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
19 -0.04945834 -0.02874041 0.00000022 0.00000003 0.07993041
20 0.51446569 -2.01470462 0.46875605 0.01083373 0.36832042
21 -0.00000001 0.00000004 -0.01250945 0.54127096 -0.00000004
22 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
23 0.51446590 -2.01470522 -0.46875277 -0.01083328 0.36832097
24 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
25 -0.31164650 -1.57119799 0.00000151 0.00000021 1.89502561
26 0.47431154 0.85792951 0.00000081 0.00000011 0.06840876
27 3.14460593 2.60320018 0.00000067 0.00000009 -0.64695102
28 64.58484723 -81.48020878 -0.00000455 -0.00000063 -2.12996916
29 3.65310980 0.69688134 0.00000057 0.00000008 0.37812340
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
31 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
32 -0.00557254 0.04136440 0.00000004 0.00000001 0.06853558
33 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
34 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
35 -1.36277861 0.66610393 -0.00000008 -0.00000001 -0.35575487
36 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
37 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
38 -15.44299519 16.90019202 0.00000085 0.00000012 -1.77011702
39 -0.01353048 0.08233281 -0.02757039 -0.00063716 0.06608775
40 0.00000000 0.00000000 0.00073576 -0.03183572 0.00000000
41 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
42 -0.01353050 0.08233275 0.02757077 0.00063722 0.06608772
43 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
44 0.04945834 0.02874041 0.00000022 0.00000003 0.07993041
45 -0.51446569 2.01470462 0.46875605 0.01083373 0.36832042
46 0.00000001 -0.00000004 -0.01250945 0.54127096 -0.00000004
47 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
48 -0.51446590 2.01470522 -0.46875277 -0.01083328 0.36832097
49 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
50 0.31164650 1.57119799 0.00000151 0.00000021 1.89502561
16 17 18 19 20
1 0.00000000 0.00000000 0.00000000 0.00000000 -0.28208649
2 0.00000000 0.00000000 0.00000000 0.00000000 -0.85755936
3 0.00000000 0.00000000 0.00000000 0.00000000 2.63408728
4 0.00000000 0.00000000 0.00000000 0.00000000 -0.22422046
5 0.02617401 -0.00148389 -0.06291161 0.00361789 0.00000000
6 0.00148389 0.02617401 -0.00361789 -0.06291161 0.00000000
7 0.00000000 0.00000000 0.00000000 0.00000000 0.00068407
8 -0.63206823 0.03583394 0.92244932 -0.05304770 0.00000000
9 -0.03583394 -0.63206825 0.05304769 0.92244934 0.00000000
10 0.00000000 0.00000000 0.00000000 0.00000000 0.14585776
11 0.41411020 -0.02347721 2.80651138 -0.16139523 0.00000000
12 0.02347721 0.41411020 0.16139527 2.80651069 0.00000000
13 0.00000000 0.00000000 0.00000000 0.00000000 1.61165447
14 0.00000000 0.00000000 0.00000000 0.00000000 -0.13011252
15 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000
16 0.00703753 -0.00039898 0.01474323 -0.00084785 0.00000000
17 0.00000000 0.00000000 0.00000000 0.00000000 -0.13011249
18 0.00039898 0.00703753 0.00084785 0.01474325 0.00000000
19 0.00000000 0.00000000 0.00000000 0.00000000 -0.14012856
20 0.00000000 0.00000000 0.00000000 0.00000000 -1.36696977
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000005
22 -0.16977782 0.00962524 1.37790563 -0.07923982 0.00000000
23 0.00000000 0.00000000 0.00000000 0.00000000 -1.36697052
24 -0.00962524 -0.16977778 0.07923982 1.37790559 0.00000000
25 0.00000000 0.00000000 0.00000000 0.00000000 -0.20114377
26 0.00000000 0.00000000 0.00000000 0.00000000 -0.28208649
27 0.00000000 0.00000000 0.00000000 0.00000000 -0.85755936
28 0.00000000 0.00000000 0.00000000 0.00000000 2.63408728
29 0.00000000 0.00000000 0.00000000 0.00000000 -0.22422046
30 0.02617401 -0.00148389 0.06291161 -0.00361789 0.00000000
31 0.00148389 0.02617401 0.00361789 0.06291161 0.00000000
32 0.00000000 0.00000000 0.00000000 0.00000000 -0.00068407
33 -0.63206823 0.03583394 -0.92244932 0.05304770 0.00000000
34 -0.03583394 -0.63206825 -0.05304769 -0.92244934 0.00000000
35 0.00000000 0.00000000 0.00000000 0.00000000 -0.14585776
36 0.41411020 -0.02347721 -2.80651138 0.16139523 0.00000000
37 0.02347721 0.41411020 -0.16139527 -2.80651069 0.00000000
38 0.00000000 0.00000000 0.00000000 0.00000000 -1.61165447
39 0.00000000 0.00000000 0.00000000 0.00000000 -0.13011252
40 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000
41 -0.00703753 0.00039898 0.01474323 -0.00084785 0.00000000
42 0.00000000 0.00000000 0.00000000 0.00000000 -0.13011249
43 -0.00039898 -0.00703753 0.00084785 0.01474325 0.00000000
44 0.00000000 0.00000000 0.00000000 0.00000000 -0.14012856
45 0.00000000 0.00000000 0.00000000 0.00000000 -1.36696977
46 0.00000000 0.00000000 0.00000000 0.00000000 0.00000005
47 0.16977782 -0.00962524 1.37790563 -0.07923982 0.00000000
48 0.00000000 0.00000000 0.00000000 0.00000000 -1.36697052
49 0.00962524 0.16977778 0.07923982 1.37790559 0.00000000
50 0.00000000 0.00000000 0.00000000 0.00000000 -0.20114377
21 22 23 24 25
1 0.23586651 -0.00000004 0.00000035 0.00000000 0.00000000
2 -10.04085754 -0.00000007 0.00000082 0.00000000 0.00000000
3 -35.79476431 0.00001003 -0.00009328 0.00000000 0.00000000
4 -2.04871497 -0.00000020 0.00000194 0.00000000 0.00000000
5 0.00000000 0.00000000 0.00000000 0.04227674 0.00242570
6 0.00000000 0.00000000 0.00000000 0.00242570 -0.04227674
7 -0.05238281 0.00000001 -0.00000007 0.00000000 0.00000000
8 0.00000000 0.00000000 0.00000000 -0.60103321 -0.03448529
9 0.00000000 0.00000000 0.00000000 -0.03448529 0.60103319
10 -3.93878801 0.00000019 -0.00000168 0.00000000 0.00000000
11 0.00000000 0.00000000 0.00000000 0.17827278 0.01022870
12 0.00000000 0.00000000 0.00000000 0.01022870 -0.17827278
13 -9.09790928 0.00000192 -0.00001779 0.00000000 0.00000000
14 0.00129707 -0.00035143 -0.04158229 0.00000000 0.00000000
15 -0.00000000 0.04801539 -0.00040576 0.00000000 0.00000000
16 0.00000000 0.00000000 0.00000000 -0.03158475 -0.00181223
17 0.00129710 0.00035137 0.04158285 0.00000000 0.00000000
18 0.00000000 0.00000000 0.00000000 -0.00181223 0.03158474
19 -0.19429719 -0.00000002 0.00000016 0.00000000 0.00000000
20 0.22718618 0.01137144 1.34571640 0.00000000 0.00000000
21 0.00000013 -1.55389302 0.01313129 0.00000000 0.00000000
22 0.00000000 0.00000000 0.00000000 1.16098432 0.06661342
23 0.22718416 -0.01137263 -1.34570528 0.00000000 0.00000000
24 0.00000000 0.00000000 0.00000000 0.06661342 -1.16098432
25 -2.42807926 -0.00000038 0.00000363 0.00000000 0.00000000
26 -0.23586651 0.00000004 -0.00000035 0.00000000 0.00000000
27 10.04085754 0.00000007 -0.00000082 0.00000000 0.00000000
28 35.79476431 -0.00001003 0.00009328 0.00000000 0.00000000
29 2.04871497 0.00000020 -0.00000194 0.00000000 0.00000000
30 0.00000000 0.00000000 0.00000000 0.04227674 0.00242570
31 0.00000000 0.00000000 0.00000000 0.00242570 -0.04227674
32 -0.05238281 0.00000001 -0.00000007 0.00000000 0.00000000
33 0.00000000 0.00000000 0.00000000 -0.60103321 -0.03448529
34 0.00000000 0.00000000 0.00000000 -0.03448529 0.60103319
35 -3.93878801 0.00000019 -0.00000168 0.00000000 0.00000000
36 0.00000000 0.00000000 0.00000000 0.17827278 0.01022870
37 0.00000000 0.00000000 0.00000000 0.01022870 -0.17827278
38 -9.09790928 0.00000192 -0.00001779 0.00000000 0.00000000
39 -0.00129707 0.00035143 0.04158229 0.00000000 0.00000000
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41 0.00000000 0.00000000 0.00000000 0.03158475 0.00181223
42 -0.00129710 -0.00035137 -0.04158285 0.00000000 0.00000000
43 0.00000000 0.00000000 0.00000000 0.00181223 -0.03158474
44 0.19429719 0.00000002 -0.00000016 0.00000000 0.00000000
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46 -0.00000013 1.55389302 -0.01313129 0.00000000 0.00000000
47 0.00000000 0.00000000 0.00000000 -1.16098432 -0.06661342
48 -0.22718416 0.01137263 1.34570528 0.00000000 0.00000000
49 0.00000000 0.00000000 0.00000000 -0.06661342 1.16098432
50 2.42807926 0.00000038 -0.00000363 0.00000000 0.00000000
26 27 28 29 30
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2 -5.73110925 2.18191546 0.00000000 0.00000000 -28.95351838
3 -73.64005759 1.21684977 0.00000000 0.00000000 -37.33873954
4 0.21318840 -0.18575785 0.00000000 0.00000000 -1.06117405
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12 0.00000000 0.00000000 -0.11276108 1.97296480 0.00000000
13 -15.05217095 -1.48223170 0.00000000 0.00000000 -8.63976419
14 0.19306508 -0.05251582 0.00000000 0.00000000 0.05264164
15 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000
16 0.00000000 0.00000000 -0.08572255 -0.00489931 0.00000000
17 0.19306502 -0.05251584 0.00000000 0.00000000 0.05264170
18 0.00000000 0.00000000 -0.00489931 0.08572254 0.00000000
19 -0.01098247 -0.12637267 0.00000000 0.00000000 -0.38204323
20 3.91747350 -0.17574518 0.00000000 0.00000000 1.87836643
21 -0.00000024 0.00000000 0.00000000 0.00000000 0.00000001
22 0.00000000 0.00000000 -1.84459395 -0.10542427 0.00000000
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25 1.02305624 -2.44852645 0.00000000 0.00000000 -1.99596889
26 -0.22902139 -0.42741333 0.00000000 0.00000000 1.30197052
27 5.73110925 2.18191546 0.00000000 0.00000000 28.95351838
28 73.64005759 1.21684977 0.00000000 0.00000000 37.33873954
29 -0.21318840 -0.18575785 0.00000000 0.00000000 1.06117405
30 0.00000000 0.00000000 -0.07034963 -0.00402070 0.00000000
31 0.00000000 0.00000000 -0.00402070 0.07034963 0.00000000
32 -0.07310720 -0.07894648 0.00000000 0.00000000 -0.09151403
33 0.00000000 0.00000000 3.70575579 0.21179545 0.00000000
34 0.00000000 0.00000000 0.21179545 -3.70575572 0.00000000
35 -3.52827944 2.20112813 0.00000000 0.00000000 -13.39417470
36 0.00000000 0.00000000 1.97296498 0.11276107 0.00000000
37 0.00000000 0.00000000 0.11276108 -1.97296480 0.00000000
38 -15.05217095 1.48223170 0.00000000 0.00000000 -8.63976419
39 -0.19306508 -0.05251582 0.00000000 0.00000000 -0.05264164
40 -0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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43 0.00000000 0.00000000 -0.00489931 0.08572254 0.00000000
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45 -3.91747350 -0.17574518 0.00000000 0.00000000 -1.87836643
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47 0.00000000 0.00000000 -1.84459395 -0.10542427 0.00000000
48 -3.91747707 -0.17574518 0.00000000 0.00000000 -1.87836634
49 0.00000000 0.00000000 -0.10542427 1.84459391 0.00000000
50 -1.02305624 -2.44852645 0.00000000 0.00000000 1.99596889
31 32 33 34 35
1 -6.63714205 5.52778555 0.00000000 0.00000000 -0.00000145
2 2.19224671 -20.76454254 0.00000000 0.00000000 0.00000062
3 2.49755944 -47.27933482 0.00000000 0.00000000 0.00000054
4 -0.20575776 0.44257971 0.00000000 0.00000000 -0.00000005
5 0.00000000 0.00000000 0.63153783 -0.03592767 0.00000000
6 0.00000000 0.00000000 0.03592767 0.63153781 0.00000000
7 0.01336387 -0.56246908 0.00000000 0.00000000 0.00000002
8 0.00000000 0.00000000 -0.46607718 0.02651475 0.00000000
9 0.00000000 0.00000000 -0.02651475 -0.46607717 0.00000000
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12 0.00000000 0.00000000 0.00929150 0.16332625 0.00000000
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14 -0.55086024 0.67615407 0.00000000 0.00000000 -0.59150317
15 0.00000001 -0.00000001 0.00000000 0.00000000 0.00435150
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17 -0.55086046 0.67615416 0.00000000 0.00000000 0.59150285
18 0.00000000 0.00000000 0.01886526 0.33161431 0.00000000
19 -0.89708098 -0.24946566 0.00000000 0.00000000 -0.00000019
20 -1.57332296 4.15527426 0.00000000 0.00000000 0.21520489
21 -0.00000000 0.00000000 0.00000000 0.00000000 -0.00158320
22 0.00000000 0.00000000 -0.16164735 0.00919599 0.00000000
23 -1.57332291 4.15527425 0.00000000 0.00000000 -0.21520558
24 0.00000000 0.00000000 -0.00919598 -0.16164737 0.00000000
25 -0.80426575 1.38579893 0.00000000 0.00000000 -0.00000024
26 -6.63714205 -5.52778555 0.00000000 0.00000000 -0.00000145
27 2.19224671 20.76454254 0.00000000 0.00000000 0.00000062
28 2.49755944 47.27933482 0.00000000 0.00000000 0.00000054
29 -0.20575776 -0.44257971 0.00000000 0.00000000 -0.00000005
30 0.00000000 0.00000000 0.63153783 -0.03592767 0.00000000
31 0.00000000 0.00000000 0.03592767 0.63153781 0.00000000
32 -0.01336387 -0.56246908 0.00000000 0.00000000 -0.00000002
33 0.00000000 0.00000000 -0.46607718 0.02651475 0.00000000
34 0.00000000 0.00000000 -0.02651475 -0.46607717 0.00000000
35 -0.41959162 -9.02057339 0.00000000 0.00000000 -0.00000005
36 0.00000000 0.00000000 0.16332626 -0.00929150 0.00000000
37 0.00000000 0.00000000 0.00929150 0.16332625 0.00000000
38 -0.74260793 -9.25069919 0.00000000 0.00000000 -0.00000010
39 -0.55086024 -0.67615407 0.00000000 0.00000000 -0.59150317
40 0.00000001 0.00000001 0.00000000 0.00000000 0.00435150
41 0.00000000 0.00000000 -0.33161429 0.01886527 0.00000000
42 -0.55086046 -0.67615416 0.00000000 0.00000000 0.59150285
43 0.00000000 0.00000000 -0.01886526 -0.33161431 0.00000000
44 -0.89708098 0.24946566 0.00000000 0.00000000 -0.00000019
45 -1.57332296 -4.15527426 0.00000000 0.00000000 0.21520489
46 -0.00000000 -0.00000000 0.00000000 0.00000000 -0.00158320
47 0.00000000 0.00000000 0.16164735 -0.00919599 0.00000000
48 -1.57332291 -4.15527425 0.00000000 0.00000000 -0.21520558
49 0.00000000 0.00000000 0.00919598 0.16164737 0.00000000
50 -0.80426575 -1.38579893 0.00000000 0.00000000 -0.00000024
36 37 38 39 40
1 0.00000017 0.00701372 -0.00000012 0.00000001 0.00000000
2 -0.00000007 1.84983394 0.00000560 -0.00000067 0.00000000
3 -0.00000006 0.61411842 0.00000777 -0.00000092 0.00000000
4 0.00000001 -0.08407839 0.00000004 -0.00000000 0.00000000
5 0.00000000 0.00000000 0.00000000 0.00000000 -0.69169329
6 0.00000000 0.00000000 0.00000000 0.00000000 -0.03858186
7 -0.00000000 1.00259756 0.00000003 -0.00000000 0.00000000
8 0.00000000 0.00000000 0.00000000 0.00000000 0.47369290
9 0.00000000 0.00000000 0.00000000 0.00000000 0.02642205
10 -0.00000001 -2.15920957 0.00000249 -0.00000030 0.00000000
11 0.00000000 0.00000000 0.00000000 0.00000000 -0.11308460
12 0.00000000 0.00000000 0.00000000 0.00000000 -0.00630773
13 -0.00000001 -0.72509182 0.00000162 -0.00000019 0.00000000
14 0.00376853 -0.05550850 -0.82010673 0.00329727 0.00000000
15 0.68300885 0.00000000 0.00380733 0.94697747 0.00000000
16 0.00000000 0.00000000 0.00000000 0.00000000 0.61285525
17 -0.00376849 -0.05550852 0.82010636 -0.00329722 0.00000000
18 0.00000000 0.00000000 0.00000000 0.00000000 0.03418436
19 0.00000002 -0.52564242 0.00000012 -0.00000001 0.00000000
20 -0.00137105 -0.12567679 0.46065883 -0.00185201 0.00000000
21 -0.24849764 -0.00000000 -0.00213860 -0.53192379 0.00000000
22 0.00000000 0.00000000 0.00000000 0.00000000 -0.37006720
23 0.00137113 -0.12567678 -0.46066013 0.00185216 0.00000000
24 0.00000000 0.00000000 0.00000000 0.00000000 -0.02064192
25 0.00000003 -1.55926569 0.00000001 -0.00000000 0.00000000
26 0.00000017 0.00701372 0.00000012 -0.00000001 0.00000000
27 -0.00000007 1.84983394 -0.00000560 0.00000067 0.00000000
28 -0.00000006 0.61411842 -0.00000777 0.00000092 0.00000000
29 0.00000001 -0.08407839 -0.00000004 0.00000000 0.00000000
30 0.00000000 0.00000000 0.00000000 0.00000000 -0.69169329
31 0.00000000 0.00000000 0.00000000 0.00000000 -0.03858186
32 0.00000000 -1.00259756 0.00000003 -0.00000000 0.00000000
33 0.00000000 0.00000000 0.00000000 0.00000000 0.47369290
34 0.00000000 0.00000000 0.00000000 0.00000000 0.02642205
35 0.00000001 2.15920957 0.00000249 -0.00000030 0.00000000
36 0.00000000 0.00000000 0.00000000 0.00000000 -0.11308460
37 0.00000000 0.00000000 0.00000000 0.00000000 -0.00630773
38 0.00000001 0.72509182 0.00000162 -0.00000019 0.00000000
39 0.00376853 -0.05550850 0.82010673 -0.00329727 0.00000000
40 0.68300885 0.00000000 -0.00380733 -0.94697747 0.00000000
41 0.00000000 0.00000000 0.00000000 0.00000000 -0.61285525
42 -0.00376849 -0.05550852 -0.82010636 0.00329722 0.00000000
43 0.00000000 0.00000000 0.00000000 0.00000000 -0.03418436
44 0.00000002 -0.52564242 -0.00000012 0.00000001 0.00000000
45 -0.00137105 -0.12567679 -0.46065883 0.00185201 0.00000000
46 -0.24849764 -0.00000000 0.00213860 0.53192379 0.00000000
47 0.00000000 0.00000000 0.00000000 0.00000000 0.37006720
48 0.00137113 -0.12567678 0.46066013 -0.00185216 0.00000000
49 0.00000000 0.00000000 0.00000000 0.00000000 0.02064192
50 0.00000003 -1.55926569 -0.00000001 0.00000000 0.00000000
41 42 43 44 45
1 0.00000000 0.00000000 0.00000000 -3.99023863 -4.82820702
2 0.00000000 0.00000000 0.00000000 -20.02455627 3.96001614
3 0.00000000 0.00000000 0.00000000 -10.57533784 1.98948204
4 0.00000000 0.00000000 0.00000000 -0.74157323 -0.16251592
5 0.03858186 -0.59724431 -0.03363393 0.00000000 0.00000000
6 -0.69169331 -0.03363393 0.59724432 0.00000000 0.00000000
7 0.00000000 0.00000000 0.00000000 0.26527974 -0.10073946
8 -0.02642205 3.25777078 0.18346198 0.00000000 0.00000000
9 0.47369291 0.18346198 -3.25777081 0.00000000 0.00000000
10 0.00000000 0.00000000 0.00000000 -9.97663424 0.68240388
11 0.00630773 0.74221207 0.04179781 0.00000000 0.00000000
12 -0.11308460 0.04179781 -0.74221206 0.00000000 0.00000000
13 0.00000000 0.00000000 0.00000000 -2.86609662 0.38018185
14 0.00000000 0.00000000 0.00000000 0.00985403 -1.77612172
15 0.00000000 0.00000000 0.00000000 -0.00000001 0.00000000
16 -0.03418436 1.01520538 0.05717148 0.00000000 0.00000000
17 0.00000000 0.00000000 0.00000000 0.00985419 -1.77612175
18 0.61285524 0.05717148 -1.01520535 0.00000000 0.00000000
19 0.00000000 0.00000000 0.00000000 -1.64706540 -1.23784774
20 0.00000000 0.00000000 0.00000000 0.26373169 -1.39140474
21 0.00000000 0.00000000 0.00000000 0.00000001 -0.00000000
22 0.02064192 1.01486314 0.05715221 0.00000000 0.00000000
23 0.00000000 0.00000000 0.00000000 0.26373158 -1.39140473
24 -0.37006720 0.05715221 -1.01486315 0.00000000 0.00000000
25 0.00000000 0.00000000 0.00000000 -1.76184969 -0.88847295
26 0.00000000 0.00000000 0.00000000 3.99023863 -4.82820702
27 0.00000000 0.00000000 0.00000000 20.02455627 3.96001614
28 0.00000000 0.00000000 0.00000000 10.57533784 1.98948204
29 0.00000000 0.00000000 0.00000000 0.74157323 -0.16251592
30 0.03858186 0.59724431 0.03363393 0.00000000 0.00000000
31 -0.69169331 0.03363393 -0.59724432 0.00000000 0.00000000
32 0.00000000 0.00000000 0.00000000 0.26527974 0.10073946
33 -0.02642205 -3.25777078 -0.18346198 0.00000000 0.00000000
34 0.47369291 -0.18346198 3.25777081 0.00000000 0.00000000
35 0.00000000 0.00000000 0.00000000 -9.97663424 -0.68240388
36 0.00630773 -0.74221207 -0.04179781 0.00000000 0.00000000
37 -0.11308460 -0.04179781 0.74221206 0.00000000 0.00000000
38 0.00000000 0.00000000 0.00000000 -2.86609662 -0.38018185
39 0.00000000 0.00000000 0.00000000 -0.00985403 -1.77612172
40 0.00000000 0.00000000 0.00000000 0.00000001 0.00000000
41 0.03418436 1.01520538 0.05717148 0.00000000 0.00000000
42 0.00000000 0.00000000 0.00000000 -0.00985419 -1.77612175
43 -0.61285524 0.05717148 -1.01520535 0.00000000 0.00000000
44 0.00000000 0.00000000 0.00000000 1.64706540 -1.23784774
45 0.00000000 0.00000000 0.00000000 -0.26373169 -1.39140474
46 0.00000000 0.00000000 0.00000000 -0.00000001 -0.00000000
47 -0.02064192 1.01486314 0.05715221 0.00000000 0.00000000
48 0.00000000 0.00000000 0.00000000 -0.26373158 -1.39140473
49 0.37006720 0.05715221 -1.01486315 0.00000000 0.00000000
50 0.00000000 0.00000000 0.00000000 1.76184969 -0.88847295
46 47 48 49 50
1 0.00000000 0.00000000 2.61653069 -5.86385995 14.48526602
2 0.00000000 0.00000000 -18.86991444 0.18964069 9.68608065
3 0.00000000 0.00000000 -31.08709568 0.29653119 -4.31856741
4 0.00000000 0.00000000 0.35991483 -0.03587250 0.64992657
5 -1.12219424 0.06336356 0.00000000 0.00000000 0.00000000
6 -0.06336356 -1.12219423 0.00000000 0.00000000 0.00000000
7 0.00000000 0.00000000 -0.39766216 -0.18325718 3.00689536
8 0.11735610 -0.00662639 0.00000000 0.00000000 0.00000000
9 0.00662639 0.11735604 0.00000000 0.00000000 0.00000000
10 0.00000000 0.00000000 -7.20279725 1.09356368 6.06450429
11 0.47864205 -0.02702604 0.00000000 0.00000000 0.00000000
12 0.02702604 0.47864202 0.00000000 0.00000000 0.00000000
13 0.00000000 0.00000000 -5.96178912 0.01962415 -0.24240338
14 0.00000000 0.00000000 1.77532688 -0.46910980 0.84101893
15 0.00000000 0.00000000 -0.00000001 0.00000000 -0.00000000
16 -1.29297461 0.07300650 0.00000000 0.00000000 0.00000000
17 0.00000000 0.00000000 1.77532700 -0.46910982 0.84101894
18 -0.07300650 -1.29297463 0.00000000 0.00000000 0.00000000
19 0.00000000 0.00000000 0.63257819 1.24070889 3.60721400
20 0.00000000 0.00000000 3.26294040 -0.18721177 1.01077700
21 0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000
22 0.31509364 -0.01779144 0.00000000 0.00000000 0.00000000
23 0.00000000 0.00000000 3.26294033 -0.18721177 1.01077700
24 0.01779144 0.31509362 0.00000000 0.00000000 0.00000000
25 0.00000000 0.00000000 1.35357852 0.11523762 1.85375617
26 0.00000000 0.00000000 -2.61653069 -5.86385995 -14.48526602
27 0.00000000 0.00000000 18.86991444 0.18964069 -9.68608065
28 0.00000000 0.00000000 31.08709568 0.29653119 4.31856741
29 0.00000000 0.00000000 -0.35991483 -0.03587250 -0.64992657
30 1.12219424 -0.06336356 0.00000000 0.00000000 0.00000000
31 0.06336356 1.12219423 0.00000000 0.00000000 0.00000000
32 0.00000000 0.00000000 -0.39766216 0.18325718 3.00689536
33 -0.11735610 0.00662639 0.00000000 0.00000000 0.00000000
34 -0.00662639 -0.11735604 0.00000000 0.00000000 0.00000000
35 0.00000000 0.00000000 -7.20279725 -1.09356368 6.06450429
36 -0.47864205 0.02702604 0.00000000 0.00000000 0.00000000
37 -0.02702604 -0.47864202 0.00000000 0.00000000 0.00000000
38 0.00000000 0.00000000 -5.96178912 -0.01962415 -0.24240338
39 0.00000000 0.00000000 -1.77532688 -0.46910980 -0.84101893
40 0.00000000 0.00000000 0.00000001 0.00000000 0.00000000
41 -1.29297461 0.07300650 0.00000000 0.00000000 0.00000000
42 0.00000000 0.00000000 -1.77532700 -0.46910982 -0.84101894
43 -0.07300650 -1.29297463 0.00000000 0.00000000 0.00000000
44 0.00000000 0.00000000 -0.63257819 1.24070889 -3.60721400
45 0.00000000 0.00000000 -3.26294040 -0.18721177 -1.01077700
46 0.00000000 0.00000000 -0.00000000 -0.00000000 0.00000000
47 0.31509364 -0.01779144 0.00000000 0.00000000 0.00000000
48 0.00000000 0.00000000 -3.26294033 -0.18721177 -1.01077700
49 0.01779144 0.31509362 0.00000000 0.00000000 0.00000000
50 0.00000000 0.00000000 -1.35357852 0.11523762 -1.85375617
---------------------------------------
Kohn-Sham orbital energies
---------------------------------------
1
1 -0.50943229
2 -0.05069568
3 -0.02192697
4 0.04162572
5 0.05182084
6 0.05182117
7 0.14614232
8 0.18133691
9 0.18133712
10 0.20618558
11 0.25657162
12 0.36850493
13 0.56801151
14 0.56801162
15 0.61314051
16 0.62636466
17 0.62636491
18 0.68257776
19 0.68257801
20 0.75917868
21 0.82336662
22 0.84962950
23 0.84962976
24 0.86020084
25 0.86020113
26 1.01887778
27 1.49513694
28 1.62271011
29 1.62271041
30 2.01850609
31 2.49917159
32 2.66245310
33 3.09128783
34 3.09128803
35 3.13489014
36 3.13489125
37 3.76753536
38 3.93732544
39 3.93732738
40 3.94593841
41 3.94593859
42 4.03863111
43 4.03863135
44 4.67586015
45 5.05866792
46 5.24192738
47 5.24192770
48 5.26081354
49 5.48445776
50 9.39226341
-------------------------------------------------
ENSEMBLE ENERGIES
-------------------------------------------------
Ensemble energy: -0.9061220844 au
GIC Ensemble energy: -0.7900402596 au
-------------------------------------------------
-------------------------------------------------
INDIVIDUAL KINETIC ENERGIES
-------------------------------------------------
Kinetic energy state 1: 1.2408199520 au
Kinetic energy state 2: 0.4977613780 au
-------------------------------------------------
-------------------------------------------------
INDIVIDUAL POTENTIAL ENERGIES
-------------------------------------------------
Potential energy state 1: -3.7745504893 au
Potential energy state 2: -1.4504405598 au
-------------------------------------------------
-------------------------------------------------
INDIVIDUAL HARTREE ENERGIES
-------------------------------------------------
Hartree energy state 1: 1.3820008090 au
Hartree energy state 2: 0.4839366204 au
-------------------------------------------------
-------------------------------------------------
INDIVIDUAL EXCHANGE ENERGIES
-------------------------------------------------
Exchange energy state 1: -0.5816691848 au
Exchange energy state 2: -0.1284760557 au
-------------------------------------------------
-------------------------------------------------
INDIVIDUAL CORRELATION ENERGIES
-------------------------------------------------
Correlation energy state 1: -0.0952822222 au
Correlation energy state 2: -0.0519892038 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: -1.1143954211 au
Individual energy state 2: 0.0650778933 au
-------------------------------------------------
Excitation energy 1 -> 2: 1.1794733144 au
x energy contribution : 0.4531931292 au
c energy contribution : 0.0432930184 au
xc energy contribution : 0.4964861476 au
x ensemble derivative : 0.0000000000 au
c ensemble derivative : 0.0000000000 au
xc ensemble derivative : 0.0000000000 au
-------------------------------------------------
Excitation energy 1 -> 2: 32.0951036574 eV
x energy contribution : 12.3320131798 eV
c energy contribution : 1.1780630355 eV
xc energy contribution : 13.5100762153 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 = 37.394 seconds
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