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FarDFT/Data/H2_aug-cc-pvtz_RS51_RVWN5_0.05.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 0.95000000
2 0.05000000
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 0.018080 seconds
1
2
3
4
7
10
13
19
25
26
27
28
29
32
35
38
44
Computed ERIs in 0.947981 seconds
Scaling integrals by 1.0000000000000000
Total CPU time for reading integrals = 0.428 seconds
Lowdin orthogonalization
----------------------------------------------------------
Quadrature grid: SG-1
----------------------------------------------------------
Radial precision = 0.1E-06
Number of radial points = 86
Number of angular points = 194
Total number of points = 16684
************************************************
* Restricted Kohn-Sham calculation *
* *** for ensembles *** *
************************************************
*******************************************************************
* EXCHANGE RUNG *
*******************************************************************
* 1st rung of Jacob's ladder: local-density approximation (LDA) *
* You have selected the following functional: 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 | 16.8514968263 | -0.7873636885 | -0.1051016128 | 0.053106 | 2.000019 |
| 2 | -1.0966468041 | -0.5277533255 | -0.0904710145 | 0.030126 | 2.000000 |
| 3 | -1.0976927322 | -0.5330393438 | -0.0909947217 | 0.018619 | 2.000000 |
| 4 | -1.0980930130 | -0.5357062669 | -0.0913217629 | 0.002034 | 2.000000 |
| 5 | -1.0981020465 | -0.5369070661 | -0.0914334584 | 0.000024 | 2.000000 |
| 6 | -1.0981020512 | -0.5369142584 | -0.0914347204 | 0.000002 | 2.000000 |
------------------------------------------------------------------------------------------
-------------------------------------------------
Summary
-------------------------------------------------
One-electron energy: -2.4183940677 au
Kinetic energy: 1.0900784178 au
Potential energy: -3.5084724854 au
-------------------------------------------------
Two-electron energy: 0.6060063022 au
Coulomb energy: 1.2343552809 au
Exchange energy: -0.5369142584 au
Correlation energy: -0.0914347204 au
-------------------------------------------------
Electronic energy: -1.8123877654 au
Nuclear repulsion: 0.7142857143 au
Kohn-Sham energy: -1.0981020512 au
-------------------------------------------------
KS HOMO energy: -11.017974 eV
KS LUMO energy: -0.319436 eV
KS HOMO-LUMO gap: 10.698538 eV
-------------------------------------------------
-----------------------------------------
Kohn-Sham orbital coefficients
-----------------------------------------
1 2 3 4 5
1 0.81971570 -0.23809321 -0.13598406 0.24378841 0.00000000
2 0.27916636 -0.22275665 -0.02577511 -0.76106277 0.00000000
3 0.12292114 0.64615482 -0.50180273 -5.74849329 0.00000000
4 0.00416471 -3.43296060 0.68525793 -4.92501293 0.00000000
5 0.00000000 0.00000000 0.00000000 0.00000000 -0.00112804
6 0.00000000 0.00000000 0.00000000 0.00000000 0.01952857
7 0.01116150 0.00701623 -0.00557352 -0.01114538 0.00000000
8 0.00000000 0.00000000 0.00000000 0.00000000 -0.00020085
9 0.00000000 0.00000000 0.00000000 0.00000000 0.00347715
10 0.01209123 0.01973401 -0.00113035 -0.34041257 0.00000000
11 0.00000000 0.00000000 0.00000000 0.00000000 -0.02923329
12 0.00000000 0.00000000 0.00000000 0.00000000 0.50608523
13 0.00144460 0.24649668 -0.04926065 -2.06864635 0.00000000
14 0.00001016 -0.00162731 0.01087181 -0.00933630 0.00000000
15 -0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000
16 0.00000000 0.00000000 0.00000000 0.00000000 -0.00011564
17 0.00001020 -0.00162732 0.01087180 -0.00933628 0.00000000
18 0.00000000 0.00000000 0.00000000 0.00000000 0.00200189
19 0.00098182 -0.00122001 0.01160422 -0.02367463 0.00000000
20 0.00517119 -0.03896172 0.08475765 -0.10383861 0.00000000
21 -0.00000000 0.00000000 -0.00000000 -0.00000000 0.00000000
22 0.00000000 0.00000000 0.00000000 0.00000000 0.00012728
23 0.00517124 -0.03896176 0.08475768 -0.10383858 0.00000000
24 0.00000000 0.00000000 0.00000000 0.00000000 -0.00220352
25 0.00454465 -0.04031371 0.09145858 -0.27060302 0.00000000
26 0.81971570 0.23809321 -0.13598406 -0.24378841 0.00000000
27 0.27916636 0.22275665 -0.02577511 0.76106277 0.00000000
28 0.12292114 -0.64615482 -0.50180274 5.74849329 0.00000000
29 0.00416471 3.43296060 0.68525793 4.92501293 0.00000000
30 0.00000000 0.00000000 0.00000000 0.00000000 -0.00112804
31 0.00000000 0.00000000 0.00000000 0.00000000 0.01952857
32 -0.01116150 0.00701623 0.00557352 -0.01114538 0.00000000
33 0.00000000 0.00000000 0.00000000 0.00000000 -0.00020085
34 0.00000000 0.00000000 0.00000000 0.00000000 0.00347715
35 -0.01209123 0.01973401 0.00113035 -0.34041257 0.00000000
36 0.00000000 0.00000000 0.00000000 0.00000000 -0.02923329
37 0.00000000 0.00000000 0.00000000 0.00000000 0.50608523
38 -0.00144460 0.24649668 0.04926065 -2.06864635 0.00000000
39 0.00001016 0.00162731 0.01087181 0.00933630 0.00000000
40 -0.00000000 -0.00000000 0.00000000 0.00000000 0.00000000
41 0.00000000 0.00000000 0.00000000 0.00000000 0.00011564
42 0.00001020 0.00162732 0.01087180 0.00933628 0.00000000
43 0.00000000 0.00000000 0.00000000 0.00000000 -0.00200189
44 0.00098182 0.00122001 0.01160422 0.02367463 0.00000000
45 0.00517119 0.03896172 0.08475765 0.10383861 0.00000000
46 -0.00000000 -0.00000000 -0.00000000 0.00000000 0.00000000
47 0.00000000 0.00000000 0.00000000 0.00000000 -0.00012728
48 0.00517124 0.03896176 0.08475768 0.10383858 0.00000000
49 0.00000000 0.00000000 0.00000000 0.00000000 0.00220352
50 0.00454465 0.04031371 0.09145858 0.27060302 0.00000000
6 7 8 9 10
1 0.00000000 -0.53477478 0.00000000 0.00000000 -0.60793878
2 0.00000000 -0.23307424 0.00000000 0.00000000 -1.00337383
3 0.00000000 2.03979804 0.00000000 0.00000000 1.69752037
4 0.00000000 -0.66187183 0.00000000 0.00000000 -0.22730806
5 0.01952855 0.00000000 -0.00080260 -0.01372338 0.00000000
6 0.00112804 0.00000000 0.01372338 -0.00080260 0.00000000
7 0.00000000 0.00544422 0.00000000 0.00000000 -0.00565237
8 0.00347719 0.00000000 0.02001213 0.34217969 0.00000000
9 0.00020085 0.00000000 -0.34217977 0.02001213 0.00000000
10 0.00000000 -0.17704857 0.00000000 0.00000000 0.07303443
11 0.50608522 0.00000000 0.17421332 2.97880654 0.00000000
12 0.02923329 0.00000000 -2.97880667 0.17421331 0.00000000
13 0.00000000 -1.43950880 0.00000000 0.00000000 2.01223711
14 0.00000000 -0.03265342 0.00000000 0.00000000 -0.04745580
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
16 0.00200190 0.00000000 -0.00000447 -0.00007649 0.00000000
17 0.00000000 -0.03265344 0.00000000 0.00000000 -0.04745583
18 0.00011564 0.00000000 0.00007649 -0.00000447 0.00000000
19 0.00000000 -0.03913701 0.00000000 0.00000000 -0.06167152
20 0.00000000 -0.24251445 0.00000000 0.00000000 -0.55880829
21 0.00000000 -0.00000000 0.00000000 0.00000000 -0.00000001
22 -0.00220364 0.00000000 0.02087790 0.35698308 0.00000000
23 0.00000000 -0.24251443 0.00000000 0.00000000 -0.55880811
24 -0.00012729 0.00000000 -0.35698316 0.02087789 0.00000000
25 0.00000000 -0.60490423 0.00000000 0.00000000 -0.23560343
26 0.00000000 -0.53477478 0.00000000 0.00000000 -0.60793878
27 0.00000000 -0.23307424 0.00000000 0.00000000 -1.00337383
28 0.00000000 2.03979805 0.00000000 0.00000000 1.69752036
29 0.00000000 -0.66187183 0.00000000 0.00000000 -0.22730807
30 0.01952855 0.00000000 0.00080260 0.01372338 0.00000000
31 0.00112804 0.00000000 -0.01372338 0.00080260 0.00000000
32 0.00000000 -0.00544422 0.00000000 0.00000000 0.00565237
33 0.00347719 0.00000000 -0.02001213 -0.34217969 0.00000000
34 0.00020085 0.00000000 0.34217977 -0.02001213 0.00000000
35 0.00000000 0.17704857 0.00000000 0.00000000 -0.07303443
36 0.50608522 0.00000000 -0.17421332 -2.97880654 0.00000000
37 0.02923329 0.00000000 2.97880667 -0.17421331 0.00000000
38 0.00000000 1.43950880 0.00000000 0.00000000 -2.01223710
39 0.00000000 -0.03265342 0.00000000 0.00000000 -0.04745580
40 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
41 -0.00200190 0.00000000 -0.00000447 -0.00007649 0.00000000
42 0.00000000 -0.03265344 0.00000000 0.00000000 -0.04745583
43 -0.00011564 0.00000000 0.00007649 -0.00000447 0.00000000
44 0.00000000 -0.03913701 0.00000000 0.00000000 -0.06167152
45 0.00000000 -0.24251445 0.00000000 0.00000000 -0.55880829
46 0.00000000 -0.00000000 0.00000000 0.00000000 -0.00000001
47 0.00220364 0.00000000 0.02087790 0.35698308 0.00000000
48 0.00000000 -0.24251443 0.00000000 0.00000000 -0.55880811
49 0.00012729 0.00000000 -0.35698316 0.02087789 0.00000000
50 0.00000000 -0.60490423 0.00000000 0.00000000 -0.23560343
11 12 13 14 15
1 -0.38776572 0.89734606 -0.00000011 0.00000002 0.06010776
2 -3.07905098 3.00171058 -0.00000059 0.00000009 -0.73140700
3 -72.68038669 -75.26432713 0.00000009 -0.00000002 -2.02500380
4 -3.30939393 0.93879988 0.00000007 -0.00000001 0.35741825
5 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
6 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
7 -0.01080261 -0.04037543 -0.00000002 0.00000000 -0.06705289
8 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
9 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
10 -1.49428771 -0.51909936 0.00000014 -0.00000002 0.38811650
11 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
12 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
13 -17.09812393 -15.39894452 0.00000142 -0.00000021 1.80299294
14 0.02207136 0.08310758 -0.03099888 0.00115107 0.06427120
15 0.00000000 -0.00000000 0.00132914 0.03579437 0.00000000
16 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
17 0.02207134 0.08310761 0.03099884 -0.00115107 0.06427115
18 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
19 -0.05176227 0.03785431 -0.00000002 0.00000000 0.07940584
20 0.70601885 2.01507617 0.46980016 -0.01744489 0.33337779
21 0.00000000 0.00000001 -0.02014367 -0.54247881 -0.00000003
22 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
23 0.70601879 2.01507597 -0.46980071 0.01744497 0.33337820
24 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
25 -0.20355437 1.65592374 0.00000065 -0.00000010 1.91502007
26 0.38776572 -0.89734606 -0.00000011 0.00000002 0.06010776
27 3.07905098 -3.00171058 -0.00000059 0.00000009 -0.73140700
28 72.68038669 75.26432713 0.00000009 -0.00000002 -2.02500380
29 3.30939393 -0.93879988 0.00000007 -0.00000001 0.35741825
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
31 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
32 -0.01080261 -0.04037543 0.00000002 -0.00000000 0.06705289
33 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
34 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
35 -1.49428771 -0.51909936 -0.00000014 0.00000002 -0.38811650
36 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
37 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
38 -17.09812393 -15.39894452 -0.00000142 0.00000021 -1.80299294
39 -0.02207136 -0.08310758 -0.03099888 0.00115107 0.06427120
40 -0.00000000 0.00000000 0.00132914 0.03579437 0.00000000
41 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
42 -0.02207134 -0.08310761 0.03099884 -0.00115107 0.06427115
43 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
44 0.05176227 -0.03785431 -0.00000002 0.00000000 0.07940584
45 -0.70601885 -2.01507617 0.46980016 -0.01744489 0.33337779
46 -0.00000000 -0.00000001 -0.02014367 -0.54247881 -0.00000003
47 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
48 -0.70601879 -2.01507597 -0.46980071 0.01744497 0.33337820
49 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
50 0.20355437 -1.65592374 0.00000065 -0.00000010 1.91502007
16 17 18 19 20
1 0.00000000 0.00000000 0.00000000 0.00000000 0.34373364
2 0.00000000 0.00000000 0.00000000 0.00000000 0.77966903
3 0.00000000 0.00000000 0.00000000 0.00000000 -2.66064933
4 0.00000000 0.00000000 0.00000000 0.00000000 0.22724090
5 -0.00188302 -0.03317597 0.00463005 -0.06204878 0.00000000
6 0.03317596 -0.00188302 -0.06204879 -0.00463005 0.00000000
7 0.00000000 0.00000000 0.00000000 0.00000000 -0.00135540
8 0.03634448 0.64033387 -0.07166022 0.96034207 0.00000000
9 -0.64033386 0.03634448 0.96034197 0.07166022 0.00000000
10 0.00000000 0.00000000 0.00000000 0.00000000 -0.14004539
11 -0.02274284 -0.40069388 -0.20765516 2.78285477 0.00000000
12 0.40069390 -0.02274284 2.78285460 0.20765517 0.00000000
13 0.00000000 0.00000000 0.00000000 0.00000000 -1.54346615
14 0.00000000 0.00000000 0.00000000 0.00000000 0.13642673
15 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000
16 -0.00057228 -0.01008279 -0.00109401 0.01466122 0.00000000
17 0.00000000 0.00000000 0.00000000 0.00000000 0.13642674
18 0.01008277 -0.00057229 0.01466121 0.00109401 0.00000000
19 0.00000000 0.00000000 0.00000000 0.00000000 0.15079793
20 0.00000000 0.00000000 0.00000000 0.00000000 1.38112811
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000001
22 0.00945928 0.16665799 -0.10400835 1.39384994 0.00000000
23 0.00000000 0.00000000 0.00000000 0.00000000 1.38112790
24 -0.16665797 0.00945928 1.39384988 0.10400835 0.00000000
25 0.00000000 0.00000000 0.00000000 0.00000000 0.24988851
26 0.00000000 0.00000000 0.00000000 0.00000000 0.34373364
27 0.00000000 0.00000000 0.00000000 0.00000000 0.77966903
28 0.00000000 0.00000000 0.00000000 0.00000000 -2.66064933
29 0.00000000 0.00000000 0.00000000 0.00000000 0.22724090
30 -0.00188302 -0.03317597 -0.00463005 0.06204878 0.00000000
31 0.03317596 -0.00188302 0.06204879 0.00463005 0.00000000
32 0.00000000 0.00000000 0.00000000 0.00000000 0.00135540
33 0.03634448 0.64033387 0.07166022 -0.96034207 0.00000000
34 -0.64033386 0.03634448 -0.96034197 -0.07166022 0.00000000
35 0.00000000 0.00000000 0.00000000 0.00000000 0.14004539
36 -0.02274284 -0.40069388 0.20765516 -2.78285477 0.00000000
37 0.40069390 -0.02274284 -2.78285460 -0.20765517 0.00000000
38 0.00000000 0.00000000 0.00000000 0.00000000 1.54346615
39 0.00000000 0.00000000 0.00000000 0.00000000 0.13642673
40 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000
41 0.00057228 0.01008279 -0.00109401 0.01466122 0.00000000
42 0.00000000 0.00000000 0.00000000 0.00000000 0.13642674
43 -0.01008277 0.00057229 0.01466121 0.00109401 0.00000000
44 0.00000000 0.00000000 0.00000000 0.00000000 0.15079793
45 0.00000000 0.00000000 0.00000000 0.00000000 1.38112811
46 0.00000000 0.00000000 0.00000000 0.00000000 0.00000001
47 -0.00945928 -0.16665799 -0.10400835 1.39384994 0.00000000
48 0.00000000 0.00000000 0.00000000 0.00000000 1.38112790
49 0.16665797 -0.00945928 1.39384988 0.10400835 0.00000000
50 0.00000000 0.00000000 0.00000000 0.00000000 0.24988851
21 22 23 24 25
1 0.23186327 0.00000025 -0.00000003 0.00000000 0.00000000
2 -10.40641052 -0.00002070 0.00000223 0.00000000 0.00000000
3 -40.23856245 -0.00006369 0.00000677 0.00000000 0.00000000
4 -1.94960685 -0.00000406 0.00000044 0.00000000 0.00000000
5 0.00000000 0.00000000 0.00000000 0.00297893 -0.04406409
6 0.00000000 0.00000000 0.00000000 -0.04406408 -0.00297893
7 -0.05633462 -0.00000010 0.00000001 0.00000000 0.00000000
8 0.00000000 0.00000000 0.00000000 -0.04054711 0.59976975
9 0.00000000 0.00000000 0.00000000 0.59976974 0.04054711
10 -4.20950702 -0.00000808 0.00000087 0.00000000 0.00000000
11 0.00000000 0.00000000 0.00000000 0.01167413 -0.17268297
12 0.00000000 0.00000000 0.00000000 -0.17268292 -0.01167414
13 -9.96286775 -0.00001658 0.00000177 0.00000000 0.00000000
14 0.01164904 -0.04372584 -0.00023495 0.00000000 0.00000000
15 0.00000001 -0.00027130 0.05049015 0.00000000 0.00000000
16 0.00000000 0.00000000 0.00000000 -0.00223785 0.03310216
17 0.01164889 0.04372577 0.00023496 0.00000000 0.00000000
18 0.00000000 0.00000000 0.00000000 0.03310216 0.00223785
19 -0.19389918 -0.00000042 0.00000005 0.00000000 0.00000000
20 0.49211519 1.34693849 0.00723754 0.00000000 0.00000000
21 -0.00000036 0.00835721 -1.55531037 0.00000000 0.00000000
22 0.00000000 0.00000000 0.00000000 0.07854588 -1.16184475
23 0.49212071 -1.34693816 -0.00723757 0.00000000 0.00000000
24 0.00000000 0.00000000 0.00000000 -1.16184475 -0.07854588
25 -2.34808847 -0.00000518 0.00000056 0.00000000 0.00000000
26 -0.23186327 -0.00000025 0.00000003 0.00000000 0.00000000
27 10.40641052 0.00002070 -0.00000223 0.00000000 0.00000000
28 40.23856245 0.00006369 -0.00000677 0.00000000 0.00000000
29 1.94960685 0.00000406 -0.00000044 0.00000000 0.00000000
30 0.00000000 0.00000000 0.00000000 0.00297893 -0.04406409
31 0.00000000 0.00000000 0.00000000 -0.04406408 -0.00297893
32 -0.05633462 -0.00000010 0.00000001 0.00000000 0.00000000
33 0.00000000 0.00000000 0.00000000 -0.04054711 0.59976975
34 0.00000000 0.00000000 0.00000000 0.59976974 0.04054711
35 -4.20950702 -0.00000808 0.00000087 0.00000000 0.00000000
36 0.00000000 0.00000000 0.00000000 0.01167413 -0.17268297
37 0.00000000 0.00000000 0.00000000 -0.17268292 -0.01167414
38 -9.96286775 -0.00001658 0.00000177 0.00000000 0.00000000
39 -0.01164904 0.04372584 0.00023495 0.00000000 0.00000000
40 -0.00000001 0.00027130 -0.05049015 0.00000000 0.00000000
41 0.00000000 0.00000000 0.00000000 0.00223785 -0.03310216
42 -0.01164889 -0.04372577 -0.00023496 0.00000000 0.00000000
43 0.00000000 0.00000000 0.00000000 -0.03310216 -0.00223785
44 0.19389918 0.00000042 -0.00000005 0.00000000 0.00000000
45 -0.49211519 -1.34693849 -0.00723754 0.00000000 0.00000000
46 0.00000036 -0.00835721 1.55531037 0.00000000 0.00000000
47 0.00000000 0.00000000 0.00000000 -0.07854588 1.16184475
48 -0.49212071 1.34693816 0.00723757 0.00000000 0.00000000
49 0.00000000 0.00000000 0.00000000 1.16184475 0.07854588
50 2.34808847 0.00000518 -0.00000056 0.00000000 0.00000000
26 27 28 29 30
1 -0.26489925 0.44692651 0.00000000 0.00000000 1.23088325
2 5.28259307 -2.18210946 0.00000000 0.00000000 29.32073199
3 70.67935482 -1.18330142 0.00000000 0.00000000 37.93458493
4 -0.31511105 0.18007820 0.00000000 0.00000000 1.03406733
5 0.00000000 0.00000000 0.00446749 0.07795144 0.00000000
6 0.00000000 0.00000000 -0.07795141 0.00446749 0.00000000
7 0.07328675 -0.08702735 0.00000000 0.00000000 0.09619917
8 0.00000000 0.00000000 -0.21278111 -3.71273148 0.00000000
9 0.00000000 0.00000000 3.71273148 -0.21278111 0.00000000
10 3.31583742 2.21358665 0.00000000 0.00000000 13.56405003
11 0.00000000 0.00000000 -0.11142899 -1.94427926 0.00000000
12 0.00000000 0.00000000 1.94427929 -0.11142899 0.00000000
13 14.34029366 1.46039488 0.00000000 0.00000000 8.73946391
14 -0.19703533 0.05208228 0.00000000 0.00000000 -0.06421033
15 -0.00000000 -0.00000000 0.00000000 0.00000000 -0.00000000
16 0.00000000 0.00000000 -0.00491324 -0.08572909 0.00000000
17 -0.19703531 0.05208231 0.00000000 0.00000000 -0.06421026
18 0.00000000 0.00000000 0.08572912 -0.00491324 0.00000000
19 0.00084340 0.12525529 0.00000000 0.00000000 0.39193223
20 -3.89930671 0.16732615 0.00000000 0.00000000 -1.95566504
21 -0.00000003 0.00000000 0.00000000 0.00000000 0.00000000
22 0.00000000 0.00000000 -0.10507742 -1.83345333 0.00000000
23 -3.89930629 0.16732612 0.00000000 0.00000000 -1.95566511
24 0.00000000 0.00000000 1.83345335 -0.10507742 0.00000000
25 -1.16300023 2.42796191 0.00000000 0.00000000 1.95562916
26 0.26489925 0.44692651 0.00000000 0.00000000 -1.23088325
27 -5.28259307 -2.18210946 0.00000000 0.00000000 -29.32073199
28 -70.67935482 -1.18330142 0.00000000 0.00000000 -37.93458493
29 0.31511105 0.18007820 0.00000000 0.00000000 -1.03406733
30 0.00000000 0.00000000 -0.00446749 -0.07795144 0.00000000
31 0.00000000 0.00000000 0.07795141 -0.00446749 0.00000000
32 0.07328675 0.08702735 0.00000000 0.00000000 0.09619917
33 0.00000000 0.00000000 0.21278111 3.71273148 0.00000000
34 0.00000000 0.00000000 -3.71273148 0.21278111 0.00000000
35 3.31583742 -2.21358665 0.00000000 0.00000000 13.56405003
36 0.00000000 0.00000000 0.11142899 1.94427926 0.00000000
37 0.00000000 0.00000000 -1.94427929 0.11142899 0.00000000
38 14.34029366 -1.46039488 0.00000000 0.00000000 8.73946391
39 0.19703533 0.05208228 0.00000000 0.00000000 0.06421033
40 0.00000000 -0.00000000 0.00000000 0.00000000 0.00000000
41 0.00000000 0.00000000 -0.00491324 -0.08572909 0.00000000
42 0.19703531 0.05208231 0.00000000 0.00000000 0.06421026
43 0.00000000 0.00000000 0.08572912 -0.00491324 0.00000000
44 -0.00084340 0.12525529 0.00000000 0.00000000 -0.39193223
45 3.89930671 0.16732615 0.00000000 0.00000000 1.95566504
46 0.00000003 0.00000000 0.00000000 0.00000000 -0.00000000
47 0.00000000 0.00000000 -0.10507742 -1.83345333 0.00000000
48 3.89930629 0.16732612 0.00000000 0.00000000 1.95566511
49 0.00000000 0.00000000 1.83345335 -0.10507742 0.00000000
50 1.16300023 2.42796191 0.00000000 0.00000000 -1.95562916
31 32 33 34 35
1 6.68641673 5.57890179 0.00000000 0.00000000 -0.00000115
2 -2.25922441 -20.42503338 0.00000000 0.00000000 0.00000051
3 -2.48743333 -46.38490995 0.00000000 0.00000000 0.00000041
4 0.20460570 0.45077333 0.00000000 0.00000000 -0.00000003
5 0.00000000 0.00000000 -0.03562579 -0.63220499 0.00000000
6 0.00000000 0.00000000 0.63220500 -0.03562579 0.00000000
7 -0.02160104 -0.56801180 0.00000000 0.00000000 0.00000002
8 0.00000000 0.00000000 0.02588894 0.45941760 0.00000000
9 0.00000000 0.00000000 -0.45941763 0.02588893 0.00000000
10 -0.40384257 -8.83747785 0.00000000 0.00000000 0.00000011
11 0.00000000 0.00000000 -0.00901524 -0.15998185 0.00000000
12 0.00000000 0.00000000 0.15998186 -0.00901524 0.00000000
13 -0.72683455 -9.05607748 0.00000000 0.00000000 0.00000011
14 0.56894088 0.69091177 0.00000000 0.00000000 0.59134395
15 0.00000001 0.00000000 0.00000000 0.00000000 0.00077241
16 0.00000000 0.00000000 -0.01863570 -0.33070375 0.00000000
17 0.56894071 0.69091176 0.00000000 0.00000000 -0.59134427
18 0.00000000 0.00000000 0.33070374 -0.01863570 0.00000000
19 0.91532984 -0.23626574 0.00000000 0.00000000 -0.00000018
20 1.57082907 4.11401824 0.00000000 0.00000000 -0.21247712
21 -0.00000000 0.00000000 0.00000000 0.00000000 -0.00027753
22 0.00000000 0.00000000 0.00900400 0.15978245 0.00000000
23 1.57082914 4.11401822 0.00000000 0.00000000 0.21247656
24 0.00000000 0.00000000 -0.15978244 0.00900400 0.00000000
25 0.82072291 1.40910951 0.00000000 0.00000000 -0.00000014
26 6.68641673 -5.57890179 0.00000000 0.00000000 -0.00000115
27 -2.25922441 20.42503338 0.00000000 0.00000000 0.00000051
28 -2.48743333 46.38490995 0.00000000 0.00000000 0.00000041
29 0.20460570 -0.45077333 0.00000000 0.00000000 -0.00000003
30 0.00000000 0.00000000 -0.03562579 -0.63220499 0.00000000
31 0.00000000 0.00000000 0.63220500 -0.03562579 0.00000000
32 0.02160104 -0.56801180 0.00000000 0.00000000 -0.00000002
33 0.00000000 0.00000000 0.02588894 0.45941760 0.00000000
34 0.00000000 0.00000000 -0.45941763 0.02588893 0.00000000
35 0.40384257 -8.83747785 0.00000000 0.00000000 -0.00000011
36 0.00000000 0.00000000 -0.00901524 -0.15998185 0.00000000
37 0.00000000 0.00000000 0.15998186 -0.00901524 0.00000000
38 0.72683455 -9.05607748 0.00000000 0.00000000 -0.00000011
39 0.56894088 -0.69091177 0.00000000 0.00000000 0.59134395
40 0.00000001 -0.00000000 0.00000000 0.00000000 0.00077241
41 0.00000000 0.00000000 0.01863570 0.33070375 0.00000000
42 0.56894071 -0.69091176 0.00000000 0.00000000 -0.59134427
43 0.00000000 0.00000000 -0.33070374 0.01863570 0.00000000
44 0.91532984 0.23626574 0.00000000 0.00000000 -0.00000018
45 1.57082907 -4.11401824 0.00000000 0.00000000 -0.21247712
46 -0.00000000 -0.00000000 0.00000000 0.00000000 -0.00027753
47 0.00000000 0.00000000 -0.00900400 -0.15978245 0.00000000
48 1.57082914 -4.11401822 0.00000000 0.00000000 0.21247656
49 0.00000000 0.00000000 0.15978244 -0.00900400 0.00000000
50 0.82072291 -1.40910951 0.00000000 0.00000000 -0.00000014
36 37 38 39 40
1 -0.00000013 -0.14751555 -0.00000028 -0.00000003 0.00000000
2 0.00000006 -1.80223896 -0.00000506 -0.00000056 0.00000000
3 0.00000005 -0.58055344 -0.00000540 -0.00000060 0.00000000
4 -0.00000000 0.08053146 -0.00000009 -0.00000001 0.00000000
5 0.00000000 0.00000000 0.00000000 0.00000000 0.04026957
6 0.00000000 0.00000000 0.00000000 0.00000000 -0.69058182
7 0.00000000 -1.00394153 0.00000001 0.00000000 0.00000000
8 0.00000000 0.00000000 0.00000000 0.00000000 -0.02746358
9 0.00000000 0.00000000 0.00000000 0.00000000 0.47097218
10 0.00000001 2.15454704 -0.00000230 -0.00000026 0.00000000
11 0.00000000 0.00000000 0.00000000 0.00000000 0.00652717
12 0.00000000 0.00000000 0.00000000 0.00000000 -0.11193420
13 0.00000001 0.71969169 -0.00000118 -0.00000013 0.00000000
14 -0.00066894 0.04266447 -0.82000108 0.00092834 0.00000000
15 0.68282536 0.00000000 -0.00107193 -0.94685584 0.00000000
16 0.00000000 0.00000000 0.00000000 0.00000000 -0.03575399
17 0.00066890 0.04266445 0.82000135 -0.00092831 0.00000000
18 0.00000000 0.00000000 0.00000000 0.00000000 0.61314425
19 -0.00000002 0.52826203 -0.00000016 -0.00000002 0.00000000
20 0.00024032 0.10823401 0.45714598 -0.00051749 0.00000000
21 -0.24534714 0.00000000 0.00059760 0.52786634 0.00000000
22 0.00000000 0.00000000 0.00000000 0.00000000 0.02141664
23 -0.00024038 0.10823401 -0.45714518 0.00051758 0.00000000
24 0.00000000 0.00000000 0.00000000 0.00000000 -0.36727348
25 -0.00000002 1.53300420 -0.00000015 -0.00000002 0.00000000
26 -0.00000013 -0.14751555 0.00000028 0.00000003 0.00000000
27 0.00000006 -1.80223896 0.00000506 0.00000056 0.00000000
28 0.00000005 -0.58055344 0.00000540 0.00000060 0.00000000
29 -0.00000000 0.08053146 0.00000009 0.00000001 0.00000000
30 0.00000000 0.00000000 0.00000000 0.00000000 0.04026957
31 0.00000000 0.00000000 0.00000000 0.00000000 -0.69058182
32 -0.00000000 1.00394153 0.00000001 0.00000000 0.00000000
33 0.00000000 0.00000000 0.00000000 0.00000000 -0.02746358
34 0.00000000 0.00000000 0.00000000 0.00000000 0.47097218
35 -0.00000001 -2.15454704 -0.00000230 -0.00000026 0.00000000
36 0.00000000 0.00000000 0.00000000 0.00000000 0.00652717
37 0.00000000 0.00000000 0.00000000 0.00000000 -0.11193420
38 -0.00000001 -0.71969169 -0.00000118 -0.00000013 0.00000000
39 -0.00066894 0.04266447 0.82000108 -0.00092834 0.00000000
40 0.68282536 0.00000000 0.00107193 0.94685584 0.00000000
41 0.00000000 0.00000000 0.00000000 0.00000000 0.03575399
42 0.00066890 0.04266445 -0.82000135 0.00092831 0.00000000
43 0.00000000 0.00000000 0.00000000 0.00000000 -0.61314425
44 -0.00000002 0.52826203 0.00000016 0.00000002 0.00000000
45 0.00024032 0.10823401 -0.45714598 0.00051749 0.00000000
46 -0.24534714 0.00000000 -0.00059760 -0.52786634 0.00000000
47 0.00000000 0.00000000 0.00000000 0.00000000 -0.02141664
48 -0.00024038 0.10823401 0.45714518 -0.00051758 0.00000000
49 0.00000000 0.00000000 0.00000000 0.00000000 0.36727348
50 -0.00000002 1.53300420 0.00000015 0.00000002 0.00000000
41 42 43 44 45
1 0.00000000 0.00000000 0.00000000 -4.02209375 -4.87732351
2 0.00000000 0.00000000 0.00000000 -19.99017616 3.94118360
3 0.00000000 0.00000000 0.00000000 -10.52240571 1.97074662
4 0.00000000 0.00000000 0.00000000 -0.73516575 -0.16118200
5 0.69058183 -0.03388477 -0.58326227 0.00000000 0.00000000
6 0.04026957 0.58326231 -0.03388477 0.00000000 0.00000000
7 0.00000000 0.00000000 0.00000000 0.25050094 -0.10329959
8 -0.47097219 0.18798944 3.23588283 0.00000000 0.00000000
9 -0.02746358 -3.23588285 0.18798944 0.00000000 0.00000000
10 0.00000000 0.00000000 0.00000000 -9.96203390 0.69733687
11 0.11193421 0.04232192 0.72849179 0.00000000 0.00000000
12 0.00652717 -0.72849180 0.04232192 0.00000000 0.00000000
13 0.00000000 0.00000000 0.00000000 -2.85011332 0.37190551
14 0.00000000 0.00000000 0.00000000 0.01197946 -1.77969160
15 0.00000000 0.00000000 0.00000000 0.00000001 -0.00000000
16 -0.61314424 0.05984843 1.03017769 0.00000000 0.00000000
17 0.00000000 0.00000000 0.00000000 0.01197926 -1.77969155
18 -0.03575399 -1.03017765 0.05984844 0.00000000 0.00000000
19 0.00000000 0.00000000 0.00000000 -1.65931563 -1.20161425
20 0.00000000 0.00000000 0.00000000 0.26608436 -1.37893435
21 0.00000000 0.00000000 0.00000000 -0.00000001 0.00000000
22 0.36727347 0.05824449 1.00256875 0.00000000 0.00000000
23 0.00000000 0.00000000 0.00000000 0.26608448 -1.37893436
24 0.02141664 -1.00256877 0.05824449 0.00000000 0.00000000
25 0.00000000 0.00000000 0.00000000 -1.75263036 -0.88008604
26 0.00000000 0.00000000 0.00000000 4.02209375 -4.87732351
27 0.00000000 0.00000000 0.00000000 19.99017616 3.94118360
28 0.00000000 0.00000000 0.00000000 10.52240571 1.97074662
29 0.00000000 0.00000000 0.00000000 0.73516575 -0.16118200
30 0.69058183 0.03388477 0.58326227 0.00000000 0.00000000
31 0.04026957 -0.58326231 0.03388477 0.00000000 0.00000000
32 0.00000000 0.00000000 0.00000000 0.25050094 0.10329959
33 -0.47097219 -0.18798944 -3.23588283 0.00000000 0.00000000
34 -0.02746358 3.23588285 -0.18798944 0.00000000 0.00000000
35 0.00000000 0.00000000 0.00000000 -9.96203390 -0.69733687
36 0.11193421 -0.04232192 -0.72849179 0.00000000 0.00000000
37 0.00652717 0.72849180 -0.04232192 0.00000000 0.00000000
38 0.00000000 0.00000000 0.00000000 -2.85011332 -0.37190551
39 0.00000000 0.00000000 0.00000000 -0.01197946 -1.77969160
40 0.00000000 0.00000000 0.00000000 -0.00000001 -0.00000000
41 0.61314424 0.05984843 1.03017769 0.00000000 0.00000000
42 0.00000000 0.00000000 0.00000000 -0.01197926 -1.77969155
43 0.03575399 -1.03017765 0.05984844 0.00000000 0.00000000
44 0.00000000 0.00000000 0.00000000 1.65931563 -1.20161425
45 0.00000000 0.00000000 0.00000000 -0.26608436 -1.37893435
46 0.00000000 0.00000000 0.00000000 0.00000001 0.00000000
47 -0.36727347 0.05824449 1.00256875 0.00000000 0.00000000
48 0.00000000 0.00000000 0.00000000 -0.26608448 -1.37893436
49 -0.02141664 -1.00256877 0.05824449 0.00000000 0.00000000
50 0.00000000 0.00000000 0.00000000 1.75263036 -0.88008604
46 47 48 49 50
1 0.00000000 0.00000000 2.63766679 -5.76540787 14.46117575
2 0.00000000 0.00000000 -18.57670340 0.12122834 9.69723496
3 0.00000000 0.00000000 -30.67217569 0.25927642 -4.20519215
4 0.00000000 0.00000000 0.36016535 -0.03287021 0.64480506
5 0.06339928 -1.12904064 0.00000000 0.00000000 0.00000000
6 -1.12904062 -0.06339928 0.00000000 0.00000000 0.00000000
7 0.00000000 0.00000000 -0.37752461 -0.17027324 3.00950186
8 -0.00788510 0.14042117 0.00000000 0.00000000 0.00000000
9 0.14042115 0.00788510 0.00000000 0.00000000 0.00000000
10 0.00000000 0.00000000 -7.06470295 1.06224713 6.06010822
11 -0.02691163 0.47925348 0.00000000 0.00000000 0.00000000
12 0.47925350 0.02691163 0.00000000 0.00000000 0.00000000
13 0.00000000 0.00000000 -5.87609095 0.00849017 -0.22381671
14 0.00000000 0.00000000 1.77254046 -0.43192682 0.83275106
15 0.00000000 0.00000000 0.00000001 -0.00000000 0.00000000
16 0.07193320 -1.28101613 0.00000000 0.00000000 0.00000000
17 0.00000000 0.00000000 1.77254035 -0.43192681 0.83275105
18 -1.28101616 -0.07193319 0.00000000 0.00000000 0.00000000
19 0.00000000 0.00000000 0.65686175 1.26044760 3.59697037
20 0.00000000 0.00000000 3.22992400 -0.15978315 0.99624813
21 0.00000000 0.00000000 -0.00000000 0.00000000 0.00000000
22 -0.01794964 0.31965457 0.00000000 0.00000000 0.00000000
23 0.00000000 0.00000000 3.22992404 -0.15978316 0.99624813
24 0.31965458 0.01794964 0.00000000 0.00000000 0.00000000
25 0.00000000 0.00000000 1.35405299 0.12343272 1.84096653
26 0.00000000 0.00000000 -2.63766679 -5.76540787 -14.46117575
27 0.00000000 0.00000000 18.57670340 0.12122834 -9.69723496
28 0.00000000 0.00000000 30.67217569 0.25927642 4.20519215
29 0.00000000 0.00000000 -0.36016535 -0.03287021 -0.64480506
30 -0.06339928 1.12904064 0.00000000 0.00000000 0.00000000
31 1.12904062 0.06339928 0.00000000 0.00000000 0.00000000
32 0.00000000 0.00000000 -0.37752461 0.17027324 3.00950186
33 0.00788510 -0.14042117 0.00000000 0.00000000 0.00000000
34 -0.14042115 -0.00788510 0.00000000 0.00000000 0.00000000
35 0.00000000 0.00000000 -7.06470295 -1.06224713 6.06010822
36 0.02691163 -0.47925348 0.00000000 0.00000000 0.00000000
37 -0.47925350 -0.02691163 0.00000000 0.00000000 0.00000000
38 0.00000000 0.00000000 -5.87609095 -0.00849017 -0.22381671
39 0.00000000 0.00000000 -1.77254046 -0.43192682 -0.83275106
40 0.00000000 0.00000000 -0.00000001 -0.00000000 -0.00000000
41 0.07193320 -1.28101613 0.00000000 0.00000000 0.00000000
42 0.00000000 0.00000000 -1.77254035 -0.43192681 -0.83275105
43 -1.28101616 -0.07193319 0.00000000 0.00000000 0.00000000
44 0.00000000 0.00000000 -0.65686175 1.26044760 -3.59697037
45 0.00000000 0.00000000 -3.22992400 -0.15978315 -0.99624813
46 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000
47 -0.01794964 0.31965457 0.00000000 0.00000000 0.00000000
48 0.00000000 0.00000000 -3.22992404 -0.15978316 -0.99624813
49 0.31965458 0.01794964 0.00000000 0.00000000 0.00000000
50 0.00000000 0.00000000 -1.35405299 0.12343272 -1.84096653
---------------------------------------
Kohn-Sham orbital energies
---------------------------------------
1
1 -0.40490310
2 -0.01173906
3 0.00141344
4 0.07441050
5 0.09021928
6 0.09021942
7 0.18176023
8 0.21535071
9 0.21535078
10 0.23496005
11 0.29693301
12 0.40789780
13 0.61142997
14 0.61142998
15 0.66298058
16 0.69589049
17 0.69589071
18 0.72735240
19 0.72735241
20 0.80618705
21 0.87708910
22 0.89202270
23 0.89202279
24 0.90324833
25 0.90324835
26 1.06792356
27 1.56355019
28 1.68771199
29 1.68771212
30 2.07877885
31 2.57487033
32 2.73896199
33 3.20504679
34 3.20504703
35 3.23037231
36 3.23037347
37 3.86630839
38 4.02641005
39 4.02641213
40 4.03604517
41 4.03604529
42 4.12142980
43 4.12142990
44 4.76252641
45 5.14396202
46 5.34561523
47 5.34561552
48 5.35332417
49 5.58814683
50 9.49355903
-------------------------------------------------
ENSEMBLE ENERGIES
-------------------------------------------------
Ensemble energy: -1.0981020512 au
GIC Ensemble energy: -1.0654278380 au
-------------------------------------------------
-------------------------------------------------
INDIVIDUAL KINETIC ENERGIES
-------------------------------------------------
Kinetic energy state 1: 1.1319025442 au
Kinetic energy state 2: 0.2954200166 au
-------------------------------------------------
-------------------------------------------------
INDIVIDUAL POTENTIAL ENERGIES
-------------------------------------------------
Potential energy state 1: -3.6359829347 au
Potential energy state 2: -1.0857739499 au
-------------------------------------------------
-------------------------------------------------
INDIVIDUAL HARTREE ENERGIES
-------------------------------------------------
Hartree energy state 1: 1.3142311864 au
Hartree energy state 2: 0.3701973412 au
-------------------------------------------------
-------------------------------------------------
INDIVIDUAL EXCHANGE ENERGIES
-------------------------------------------------
Exchange energy state 1: -0.5656111804 au
Exchange energy state 2: 0.0083272606 au
-------------------------------------------------
-------------------------------------------------
INDIVIDUAL CORRELATION ENERGIES
-------------------------------------------------
Correlation energy state 1: -0.0945236415 au
Correlation energy state 2: -0.0327452181 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: -1.1356983118 au
Individual energy state 2: 0.2697111646 au
-------------------------------------------------
Excitation energy 1 -> 2: 1.4054094764 au
x energy contribution : 0.5739384410 au
c energy contribution : 0.0617784234 au
xc energy contribution : 0.6357168644 au
x ensemble derivative : 0.0000000000 au
c ensemble derivative : 0.0000000000 au
xc ensemble derivative : 0.0000000000 au
-------------------------------------------------
Excitation energy 1 -> 2: 38.2431397782 eV
x energy contribution : 15.6176604702 eV
c energy contribution : 1.6810765270 eV
xc energy contribution : 17.2987369971 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 = 40.813 seconds
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