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FarDFT/Data/H2_aug-cc-pvtz_RS51_RVWN5_0.15.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 0.85000000
2 0.15000000
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 0.019526 seconds
1
2
3
4
7
10
13
19
25
26
27
28
29
32
35
38
44
Computed ERIs in 0.837259 seconds
Scaling integrals by 1.0000000000000000
Total CPU time for reading integrals = 0.522 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 | 16.0995663043 | -0.7434870242 | -0.1030701274 | 0.053476 | 2.000016 |
| 2 | -1.0128498926 | -0.4749260061 | -0.0847291297 | 0.035655 | 2.000000 |
| 3 | -1.0157910834 | -0.4889095276 | -0.0861751962 | 0.014679 | 2.000000 |
| 4 | -1.0164753500 | -0.4962898706 | -0.0870409920 | 0.001841 | 2.000000 |
| 5 | -1.0164870014 | -0.4975726123 | -0.0871863659 | 0.000038 | 2.000000 |
| 6 | -1.0164870132 | -0.4975620979 | -0.0871867192 | 0.000002 | 2.000000 |
------------------------------------------------------------------------------------------
-------------------------------------------------
Summary
-------------------------------------------------
One-electron energy: -2.2709503716 au
Kinetic energy: 1.0621686073 au
Potential energy: -3.3331189789 au
-------------------------------------------------
Two-electron energy: 0.5401776441 au
Coulomb energy: 1.1249264613 au
Exchange energy: -0.4975620979 au
Correlation energy: -0.0871867192 au
-------------------------------------------------
Electronic energy: -1.7307727275 au
Nuclear repulsion: 0.7142857143 au
Kohn-Sham energy: -1.0164870132 au
-------------------------------------------------
KS HOMO energy: -12.405620 eV
KS LUMO energy: -0.885571 eV
KS HOMO-LUMO gap: 11.520050 eV
-------------------------------------------------
-----------------------------------------
Kohn-Sham orbital coefficients
-----------------------------------------
1 2 3 4 5
1 -0.84468104 -0.27824894 0.15131299 0.25725361 0.00000000
2 -0.28454630 -0.17669687 0.02553992 -0.62087560 0.00000000
3 -0.11074345 1.46830917 0.42284122 -4.64818097 0.00000000
4 -0.00217475 -2.90910060 -0.65783495 -5.14120859 0.00000000
5 0.00000000 0.00000000 0.00000000 0.00000000 0.00111490
6 0.00000000 0.00000000 0.00000000 0.00000000 -0.01937015
7 -0.01230454 0.00861587 0.00550146 -0.01100114 0.00000000
8 0.00000000 0.00000000 0.00000000 0.00000000 0.00087014
9 0.00000000 0.00000000 0.00000000 0.00000000 -0.01511785
10 -0.01615735 0.04944256 0.01010023 -0.29028628 0.00000000
11 0.00000000 0.00000000 0.00000000 0.00000000 0.02874908
12 0.00000000 0.00000000 0.00000000 0.00000000 -0.49948516
13 -0.00104921 0.50436229 0.11318972 -1.76035396 0.00000000
14 -0.00017170 -0.00093459 -0.00954462 -0.00852101 0.00000000
15 0.00000001 0.00000000 -0.00000000 -0.00000000 0.00000000
16 0.00000000 0.00000000 0.00000000 0.00000000 0.00013978
17 -0.00017179 -0.00093463 -0.00954460 -0.00852096 0.00000000
18 0.00000000 0.00000000 0.00000000 0.00000000 -0.00242848
19 -0.00164884 0.00128414 -0.00986745 -0.02144271 0.00000000
20 -0.00426108 -0.03002094 -0.07832261 -0.10340220 0.00000000
21 0.00000000 0.00000001 0.00000000 -0.00000001 0.00000000
22 0.00000000 0.00000000 0.00000000 0.00000000 -0.00027288
23 -0.00426113 -0.03002104 -0.07832264 -0.10340212 0.00000000
24 0.00000000 0.00000000 0.00000000 0.00000000 0.00474093
25 -0.00542872 -0.01657504 -0.06666797 -0.24319924 0.00000000
26 -0.84468104 0.27824894 0.15131299 -0.25725361 0.00000000
27 -0.28454630 0.17669687 0.02553992 0.62087560 0.00000000
28 -0.11074345 -1.46830917 0.42284122 4.64818097 0.00000000
29 -0.00217475 2.90910060 -0.65783495 5.14120859 0.00000000
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00111490
31 0.00000000 0.00000000 0.00000000 0.00000000 -0.01937015
32 0.01230454 0.00861587 -0.00550146 -0.01100114 0.00000000
33 0.00000000 0.00000000 0.00000000 0.00000000 0.00087014
34 0.00000000 0.00000000 0.00000000 0.00000000 -0.01511785
35 0.01615735 0.04944256 -0.01010023 -0.29028628 0.00000000
36 0.00000000 0.00000000 0.00000000 0.00000000 0.02874908
37 0.00000000 0.00000000 0.00000000 0.00000000 -0.49948516
38 0.00104921 0.50436229 -0.11318972 -1.76035396 0.00000000
39 -0.00017170 0.00093459 -0.00954462 0.00852101 0.00000000
40 0.00000001 -0.00000000 -0.00000000 0.00000000 0.00000000
41 0.00000000 0.00000000 0.00000000 0.00000000 -0.00013978
42 -0.00017179 0.00093463 -0.00954460 0.00852096 0.00000000
43 0.00000000 0.00000000 0.00000000 0.00000000 0.00242848
44 -0.00164884 -0.00128414 -0.00986745 0.02144271 0.00000000
45 -0.00426108 0.03002094 -0.07832261 0.10340220 0.00000000
46 0.00000000 -0.00000001 0.00000000 0.00000001 0.00000000
47 0.00000000 0.00000000 0.00000000 0.00000000 0.00027288
48 -0.00426113 0.03002104 -0.07832264 0.10340212 0.00000000
49 0.00000000 0.00000000 0.00000000 0.00000000 -0.00474093
50 -0.00542872 0.01657504 -0.06666797 0.24319924 0.00000000
6 7 8 9 10
1 0.00000000 -0.51434449 0.00000000 0.00000000 -0.61204896
2 0.00000000 -0.21634262 0.00000000 0.00000000 -0.99394756
3 0.00000000 2.00215019 0.00000000 0.00000000 1.68824262
4 0.00000000 -0.68164034 0.00000000 0.00000000 -0.23227976
5 0.01937013 0.00000000 0.00077072 0.01315565 0.00000000
6 0.00111489 0.00000000 -0.01315565 0.00077072 0.00000000
7 0.00000000 0.00432763 0.00000000 0.00000000 -0.00596846
8 0.01511777 0.00000000 -0.01983445 -0.33855866 0.00000000
9 0.00087014 0.00000000 0.33855869 -0.01983445 0.00000000
10 0.00000000 -0.17446386 0.00000000 0.00000000 0.07000553
11 0.49948522 0.00000000 -0.17371258 -2.96513885 0.00000000
12 0.02874908 0.00000000 2.96513878 -0.17371258 0.00000000
13 0.00000000 -1.44848857 0.00000000 0.00000000 1.98510186
14 0.00000000 -0.03133239 0.00000000 0.00000000 -0.04661189
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
16 0.00242848 0.00000000 0.00001316 0.00022462 0.00000000
17 0.00000000 -0.03133242 0.00000000 0.00000000 -0.04661192
18 0.00013978 0.00000000 -0.00022461 0.00001316 0.00000000
19 0.00000000 -0.03765710 0.00000000 0.00000000 -0.06117471
20 0.00000000 -0.22893060 0.00000000 0.00000000 -0.54646270
21 0.00000000 -0.00000000 0.00000000 0.00000000 -0.00000001
22 -0.00474098 0.00000000 -0.02053465 -0.35051054 0.00000000
23 0.00000000 -0.22893057 0.00000000 0.00000000 -0.54646258
24 -0.00027288 0.00000000 0.35051052 -0.02053465 0.00000000
25 0.00000000 -0.58224343 0.00000000 0.00000000 -0.23293810
26 0.00000000 -0.51434449 0.00000000 0.00000000 -0.61204896
27 0.00000000 -0.21634262 0.00000000 0.00000000 -0.99394756
28 0.00000000 2.00215019 0.00000000 0.00000000 1.68824262
29 0.00000000 -0.68164034 0.00000000 0.00000000 -0.23227976
30 0.01937013 0.00000000 -0.00077072 -0.01315565 0.00000000
31 0.00111489 0.00000000 0.01315565 -0.00077072 0.00000000
32 0.00000000 -0.00432763 0.00000000 0.00000000 0.00596846
33 0.01511777 0.00000000 0.01983445 0.33855866 0.00000000
34 0.00087014 0.00000000 -0.33855869 0.01983445 0.00000000
35 0.00000000 0.17446386 0.00000000 0.00000000 -0.07000553
36 0.49948522 0.00000000 0.17371258 2.96513885 0.00000000
37 0.02874908 0.00000000 -2.96513878 0.17371258 0.00000000
38 0.00000000 1.44848857 0.00000000 0.00000000 -1.98510186
39 0.00000000 -0.03133239 0.00000000 0.00000000 -0.04661189
40 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
41 -0.00242848 0.00000000 0.00001316 0.00022462 0.00000000
42 0.00000000 -0.03133242 0.00000000 0.00000000 -0.04661192
43 -0.00013978 0.00000000 -0.00022461 0.00001316 0.00000000
44 0.00000000 -0.03765710 0.00000000 0.00000000 -0.06117471
45 0.00000000 -0.22893060 0.00000000 0.00000000 -0.54646270
46 0.00000000 -0.00000000 0.00000000 0.00000000 -0.00000001
47 0.00474098 0.00000000 -0.02053465 -0.35051054 0.00000000
48 0.00000000 -0.22893057 0.00000000 0.00000000 -0.54646258
49 0.00027288 0.00000000 0.35051052 -0.02053465 0.00000000
50 0.00000000 -0.58224343 0.00000000 0.00000000 -0.23293810
11 12 13 14 15
1 -0.42918199 -0.88271835 0.00000001 -0.00000000 0.06490907
2 -3.12443418 -2.79965328 0.00000049 0.00000000 -0.69417804
3 -69.15884691 78.26892327 -0.00000043 0.00000000 -2.07182478
4 -3.47896999 -0.83027702 -0.00000001 -0.00000000 0.36691117
5 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
6 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
7 -0.00834162 0.04119480 0.00000001 0.00000000 -0.06786934
8 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
9 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
10 -1.44010599 0.59759817 -0.00000010 -0.00000000 0.37456052
11 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
12 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
13 -16.38290050 16.11795428 -0.00000113 -0.00000001 1.78534381
14 0.01812314 -0.08328620 0.02915932 0.00340463 0.06513362
15 0.00000000 0.00000000 0.00393132 -0.03367022 0.00000000
16 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
17 0.01812309 -0.08328626 -0.02915925 -0.00340463 0.06513358
18 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
19 -0.05098215 -0.03345711 0.00000003 0.00000000 0.07983285
20 0.61967930 -2.02181428 -0.46635644 -0.05445165 0.34888768
21 0.00000001 -0.00000001 -0.06287535 0.53850244 -0.00000002
22 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
23 0.61967920 -2.02181415 0.46635716 0.05445165 0.34888794
24 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
25 -0.25614043 -1.61731014 -0.00000038 -0.00000000 1.90732385
26 0.42918199 0.88271835 0.00000001 -0.00000000 0.06490907
27 3.12443418 2.79965328 0.00000049 0.00000000 -0.69417804
28 69.15884691 -78.26892327 -0.00000043 0.00000000 -2.07182478
29 3.47896999 0.83027702 -0.00000001 -0.00000000 0.36691117
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
31 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
32 -0.00834162 0.04119480 -0.00000001 -0.00000000 0.06786934
33 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
34 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
35 -1.44010599 0.59759817 0.00000010 0.00000000 -0.37456052
36 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
37 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
38 -16.38290050 16.11795428 0.00000113 0.00000001 -1.78534381
39 -0.01812314 0.08328620 0.02915932 0.00340463 0.06513362
40 -0.00000000 -0.00000000 0.00393132 -0.03367022 0.00000000
41 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
42 -0.01812309 0.08328626 -0.02915925 -0.00340463 0.06513358
43 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
44 0.05098215 0.03345711 0.00000003 0.00000000 0.07983285
45 -0.61967930 2.02181428 -0.46635644 -0.05445165 0.34888768
46 -0.00000001 0.00000001 -0.06287535 0.53850244 -0.00000002
47 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
48 -0.61967920 2.02181415 0.46635716 0.05445165 0.34888794
49 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
50 0.25614043 1.61731014 -0.00000038 -0.00000000 1.90732385
16 17 18 19 20
1 0.00000000 0.00000000 0.00000000 0.00000000 -0.31346598
2 0.00000000 0.00000000 0.00000000 0.00000000 -0.81643500
3 0.00000000 0.00000000 0.00000000 0.00000000 2.65048277
4 0.00000000 0.00000000 0.00000000 0.00000000 -0.22593096
5 0.00168993 -0.02987178 -0.00368777 0.06252372 0.00000000
6 -0.02987173 -0.00168993 0.06252374 0.00368777 0.00000000
7 0.00000000 0.00000000 0.00000000 0.00000000 0.00106874
8 -0.03596404 0.63571100 0.05564943 -0.94349918 0.00000000
9 0.63571100 0.03596404 -0.94349892 -0.05564944 0.00000000
10 0.00000000 0.00000000 0.00000000 0.00000000 0.14276982
11 0.02301170 -0.40676157 0.16457026 -2.79017902 0.00000000
12 -0.40676166 -0.02301170 -2.79017897 -0.16457026 0.00000000
13 0.00000000 0.00000000 0.00000000 0.00000000 1.57306152
14 0.00000000 0.00000000 0.00000000 0.00000000 -0.13334653
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
16 0.00049476 -0.00874554 0.00087248 -0.01479229 0.00000000
17 0.00000000 0.00000000 0.00000000 0.00000000 -0.13334654
18 -0.00874552 -0.00049476 -0.01479229 -0.00087248 0.00000000
19 0.00000000 0.00000000 0.00000000 0.00000000 -0.14568810
20 0.00000000 0.00000000 0.00000000 0.00000000 -1.37481204
21 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000002
22 -0.00960947 0.16985997 0.08180521 -1.38695297 0.00000000
23 0.00000000 0.00000000 0.00000000 0.00000000 -1.37481177
24 0.16985989 0.00960948 -1.38695284 -0.08180522 0.00000000
25 0.00000000 0.00000000 0.00000000 0.00000000 -0.22909519
26 0.00000000 0.00000000 0.00000000 0.00000000 -0.31346598
27 0.00000000 0.00000000 0.00000000 0.00000000 -0.81643500
28 0.00000000 0.00000000 0.00000000 0.00000000 2.65048277
29 0.00000000 0.00000000 0.00000000 0.00000000 -0.22593096
30 0.00168993 -0.02987178 0.00368777 -0.06252372 0.00000000
31 -0.02987173 -0.00168993 -0.06252374 -0.00368777 0.00000000
32 0.00000000 0.00000000 0.00000000 0.00000000 -0.00106874
33 -0.03596404 0.63571100 -0.05564943 0.94349918 0.00000000
34 0.63571100 0.03596404 0.94349892 0.05564944 0.00000000
35 0.00000000 0.00000000 0.00000000 0.00000000 -0.14276982
36 0.02301170 -0.40676157 -0.16457026 2.79017902 0.00000000
37 -0.40676166 -0.02301170 2.79017897 0.16457026 0.00000000
38 0.00000000 0.00000000 0.00000000 0.00000000 -1.57306152
39 0.00000000 0.00000000 0.00000000 0.00000000 -0.13334653
40 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
41 -0.00049476 0.00874554 0.00087248 -0.01479229 0.00000000
42 0.00000000 0.00000000 0.00000000 0.00000000 -0.13334654
43 0.00874552 0.00049476 -0.01479229 -0.00087248 0.00000000
44 0.00000000 0.00000000 0.00000000 0.00000000 -0.14568810
45 0.00000000 0.00000000 0.00000000 0.00000000 -1.37481204
46 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000002
47 0.00960947 -0.16985997 0.08180521 -1.38695297 0.00000000
48 0.00000000 0.00000000 0.00000000 0.00000000 -1.37481177
49 -0.16985989 -0.00960948 -1.38695284 -0.08180522 0.00000000
50 0.00000000 0.00000000 0.00000000 0.00000000 -0.22909519
21 22 23 24 25
1 -0.23052759 -0.00000013 -0.00000001 0.00000000 0.00000000
2 10.25475625 0.00001395 0.00000093 0.00000000 0.00000000
3 38.04711536 0.00002956 0.00000181 0.00000000 0.00000000
4 1.99677382 0.00000301 0.00000020 0.00000000 0.00000000
5 0.00000000 0.00000000 0.00000000 -0.00260177 -0.04319412
6 0.00000000 0.00000000 0.00000000 0.04319409 -0.00260177
7 0.05458501 0.00000006 0.00000000 0.00000000 0.00000000
8 0.00000000 0.00000000 0.00000000 0.03622355 0.60137738
9 0.00000000 0.00000000 0.00000000 -0.60137733 0.03622355
10 4.09064785 0.00000520 0.00000034 0.00000000 0.00000000
11 0.00000000 0.00000000 0.00000000 -0.01060080 -0.17599278
12 0.00000000 0.00000000 0.00000000 0.17599274 -0.01060080
13 9.53431168 0.00000862 0.00000054 0.00000000 0.00000000
14 -0.00652159 0.04262548 -0.00190674 0.00000000 0.00000000
15 -0.00000000 0.00220172 0.04921953 0.00000000 0.00000000
16 0.00000000 0.00000000 0.00000000 0.00195093 0.03238901
17 -0.00652154 -0.04262533 0.00190675 0.00000000 0.00000000
18 0.00000000 0.00000000 0.00000000 -0.03238899 0.00195093
19 0.19475742 0.00000032 0.00000002 0.00000000 0.00000000
20 -0.36530146 -1.34502087 0.06016642 0.00000000 0.00000000
21 0.00000026 -0.06947413 -1.55309712 0.00000000 0.00000000
22 0.00000000 0.00000000 0.00000000 -0.06995583 -1.16139507
23 -0.36530539 1.34502230 -0.06016631 0.00000000 0.00000000
24 0.00000000 0.00000000 0.00000000 1.16139507 -0.06995583
25 2.38988629 0.00000399 0.00000027 0.00000000 0.00000000
26 0.23052759 0.00000013 0.00000001 0.00000000 0.00000000
27 -10.25475625 -0.00001395 -0.00000093 0.00000000 0.00000000
28 -38.04711536 -0.00002956 -0.00000181 0.00000000 0.00000000
29 -1.99677382 -0.00000301 -0.00000020 0.00000000 0.00000000
30 0.00000000 0.00000000 0.00000000 -0.00260177 -0.04319412
31 0.00000000 0.00000000 0.00000000 0.04319409 -0.00260177
32 0.05458501 0.00000006 0.00000000 0.00000000 0.00000000
33 0.00000000 0.00000000 0.00000000 0.03622355 0.60137738
34 0.00000000 0.00000000 0.00000000 -0.60137733 0.03622355
35 4.09064785 0.00000520 0.00000034 0.00000000 0.00000000
36 0.00000000 0.00000000 0.00000000 -0.01060080 -0.17599278
37 0.00000000 0.00000000 0.00000000 0.17599274 -0.01060080
38 9.53431168 0.00000862 0.00000054 0.00000000 0.00000000
39 0.00652159 -0.04262548 0.00190674 0.00000000 0.00000000
40 0.00000000 -0.00220172 -0.04921953 0.00000000 0.00000000
41 0.00000000 0.00000000 0.00000000 -0.00195093 -0.03238901
42 0.00652154 0.04262533 -0.00190675 0.00000000 0.00000000
43 0.00000000 0.00000000 0.00000000 0.03238899 -0.00195093
44 -0.19475742 -0.00000032 -0.00000002 0.00000000 0.00000000
45 0.36530146 1.34502087 -0.06016642 0.00000000 0.00000000
46 -0.00000026 0.06947413 1.55309712 0.00000000 0.00000000
47 0.00000000 0.00000000 0.00000000 0.06995583 1.16139507
48 0.36530539 -1.34502230 0.06016631 0.00000000 0.00000000
49 0.00000000 0.00000000 0.00000000 -1.16139507 0.06995583
50 -2.38988629 -0.00000399 -0.00000027 0.00000000 0.00000000
26 27 28 29 30
1 -0.24714513 0.43713686 0.00000000 0.00000000 1.26457490
2 5.51163475 -2.18132510 0.00000000 0.00000000 29.14510301
3 72.03490731 -1.19790189 0.00000000 0.00000000 37.61577214
4 -0.26588219 0.18268581 0.00000000 0.00000000 1.04644752
5 0.00000000 0.00000000 -0.00425081 -0.07440753 0.00000000
6 0.00000000 0.00000000 0.07440746 -0.00425081 0.00000000
7 0.07315581 -0.08332733 0.00000000 0.00000000 0.09400094
8 0.00000000 0.00000000 0.21191369 3.70940226 0.00000000
9 0.00000000 0.00000000 -3.70940219 0.21191369 0.00000000
10 3.42299248 2.20792286 0.00000000 0.00000000 13.48309872
11 0.00000000 0.00000000 0.11177552 1.95655286 0.00000000
12 0.00000000 0.00000000 -1.95655301 0.11177551 0.00000000
13 14.66769257 1.46932038 0.00000000 0.00000000 8.68370849
14 -0.19523189 0.05221854 0.00000000 0.00000000 -0.05865278
15 -0.00000000 -0.00000000 0.00000000 0.00000000 -0.00000001
16 0.00000000 0.00000000 0.00489799 0.08573587 0.00000000
17 -0.19523186 0.05221856 0.00000000 0.00000000 -0.05865265
18 0.00000000 0.00000000 -0.08573588 0.00489799 0.00000000
19 0.00584273 0.12561099 0.00000000 0.00000000 0.38746004
20 -3.90871950 0.17099646 0.00000000 0.00000000 -1.91865556
21 -0.00000005 0.00000000 0.00000000 0.00000000 0.00000001
22 0.00000000 0.00000000 0.10502474 1.83838515 0.00000000
23 -3.90871877 0.17099644 0.00000000 0.00000000 -1.91865568
24 0.00000000 0.00000000 -1.83838522 0.10502473 0.00000000
25 -1.09513278 2.43644011 0.00000000 0.00000000 1.97345009
26 0.24714513 0.43713686 0.00000000 0.00000000 -1.26457490
27 -5.51163475 -2.18132510 0.00000000 0.00000000 -29.14510301
28 -72.03490731 -1.19790189 0.00000000 0.00000000 -37.61577214
29 0.26588219 0.18268581 0.00000000 0.00000000 -1.04644752
30 0.00000000 0.00000000 0.00425081 0.07440753 0.00000000
31 0.00000000 0.00000000 -0.07440746 0.00425081 0.00000000
32 0.07315581 0.08332733 0.00000000 0.00000000 0.09400094
33 0.00000000 0.00000000 -0.21191369 -3.70940226 0.00000000
34 0.00000000 0.00000000 3.70940219 -0.21191369 0.00000000
35 3.42299248 -2.20792286 0.00000000 0.00000000 13.48309872
36 0.00000000 0.00000000 -0.11177552 -1.95655286 0.00000000
37 0.00000000 0.00000000 1.95655301 -0.11177551 0.00000000
38 14.66769257 -1.46932038 0.00000000 0.00000000 8.68370849
39 0.19523189 0.05221854 0.00000000 0.00000000 0.05865278
40 0.00000000 -0.00000000 0.00000000 0.00000000 0.00000001
41 0.00000000 0.00000000 0.00489799 0.08573587 0.00000000
42 0.19523186 0.05221856 0.00000000 0.00000000 0.05865265
43 0.00000000 0.00000000 -0.08573588 0.00489799 0.00000000
44 -0.00584273 0.12561099 0.00000000 0.00000000 -0.38746004
45 3.90871950 0.17099646 0.00000000 0.00000000 1.91865556
46 0.00000005 0.00000000 0.00000000 0.00000000 -0.00000001
47 0.00000000 0.00000000 0.10502474 1.83838515 0.00000000
48 3.90871877 0.17099644 0.00000000 0.00000000 1.91865568
49 0.00000000 0.00000000 -1.83838522 0.10502473 0.00000000
50 1.09513278 2.43644011 0.00000000 0.00000000 -1.97345009
31 32 33 34 35
1 -6.66385572 -5.55475323 0.00000000 0.00000000 -0.00000205
2 2.22870123 20.58271998 0.00000000 0.00000000 0.00000097
3 2.49241995 46.78790196 0.00000000 0.00000000 0.00000078
4 -0.20512942 -0.44672211 0.00000000 0.00000000 -0.00000007
5 0.00000000 0.00000000 -0.03578848 -0.63194191 0.00000000
6 0.00000000 0.00000000 0.63194194 -0.03578848 0.00000000
7 0.01793094 0.56559889 0.00000000 0.00000000 0.00000003
8 0.00000000 0.00000000 0.02619645 0.46256877 0.00000000
9 0.00000000 0.00000000 -0.46256883 0.02619645 0.00000000
10 0.41039684 8.92213058 0.00000000 0.00000000 0.00000013
11 0.00000000 0.00000000 -0.00914793 -0.16153129 0.00000000
12 0.00000000 0.00000000 0.16153131 -0.00914793 0.00000000
13 0.73409751 9.14406336 0.00000000 0.00000000 0.00000017
14 -0.56051414 -0.68400354 0.00000000 0.00000000 0.59140513
15 -0.00000002 -0.00000000 0.00000000 0.00000000 0.00614444
16 0.00000000 0.00000000 -0.01875082 -0.33109631 0.00000000
17 -0.56051386 -0.68400352 0.00000000 0.00000000 -0.59140574
18 0.00000000 0.00000000 0.33109630 -0.01875083 0.00000000
19 -0.90693518 0.24258978 0.00000000 0.00000000 -0.00000030
20 -1.57216273 -4.13275578 0.00000000 0.00000000 -0.21378987
21 0.00000001 0.00000000 0.00000000 0.00000000 -0.00222118
22 0.00000000 0.00000000 0.00908972 0.16050351 0.00000000
23 -1.57216284 -4.13275578 0.00000000 0.00000000 0.21378887
24 0.00000000 0.00000000 -0.16050350 0.00908972 0.00000000
25 -0.81364283 -1.39798293 0.00000000 0.00000000 -0.00000032
26 -6.66385572 5.55475323 0.00000000 0.00000000 -0.00000205
27 2.22870123 -20.58271998 0.00000000 0.00000000 0.00000097
28 2.49241995 -46.78790196 0.00000000 0.00000000 0.00000078
29 -0.20512942 0.44672211 0.00000000 0.00000000 -0.00000007
30 0.00000000 0.00000000 -0.03578848 -0.63194191 0.00000000
31 0.00000000 0.00000000 0.63194194 -0.03578848 0.00000000
32 -0.01793094 0.56559889 0.00000000 0.00000000 -0.00000003
33 0.00000000 0.00000000 0.02619645 0.46256877 0.00000000
34 0.00000000 0.00000000 -0.46256883 0.02619645 0.00000000
35 -0.41039684 8.92213058 0.00000000 0.00000000 -0.00000013
36 0.00000000 0.00000000 -0.00914793 -0.16153129 0.00000000
37 0.00000000 0.00000000 0.16153131 -0.00914793 0.00000000
38 -0.73409751 9.14406336 0.00000000 0.00000000 -0.00000017
39 -0.56051414 0.68400354 0.00000000 0.00000000 0.59140513
40 -0.00000002 0.00000000 0.00000000 0.00000000 0.00614444
41 0.00000000 0.00000000 0.01875082 0.33109631 0.00000000
42 -0.56051386 0.68400352 0.00000000 0.00000000 -0.59140574
43 0.00000000 0.00000000 -0.33109630 0.01875083 0.00000000
44 -0.90693518 -0.24258978 0.00000000 0.00000000 -0.00000030
45 -1.57216273 4.13275578 0.00000000 0.00000000 -0.21378987
46 0.00000001 0.00000000 0.00000000 0.00000000 -0.00222118
47 0.00000000 0.00000000 -0.00908972 -0.16050351 0.00000000
48 -1.57216284 4.13275578 0.00000000 0.00000000 0.21378887
49 0.00000000 0.00000000 0.16050350 -0.00908972 0.00000000
50 -0.81364283 1.39798293 0.00000000 0.00000000 -0.00000032
36 37 38 39 40
1 -0.00000021 0.08499612 -0.00000042 0.00000004 0.00000000
2 0.00000010 1.82310859 -0.00001003 0.00000108 0.00000000
3 0.00000008 0.59531237 -0.00001141 0.00000123 0.00000000
4 -0.00000001 -0.08212295 -0.00000013 0.00000001 0.00000000
5 0.00000000 0.00000000 0.00000000 0.00000000 -0.03880774
6 0.00000000 0.00000000 0.00000000 0.00000000 0.69110999
7 0.00000000 1.00338049 0.00000001 -0.00000000 0.00000000
8 0.00000000 0.00000000 0.00000000 0.00000000 0.02652020
9 0.00000000 0.00000000 0.00000000 0.00000000 -0.47228660
10 0.00000001 -2.15678167 -0.00000452 0.00000049 0.00000000
11 0.00000000 0.00000000 0.00000000 0.00000000 -0.00631673
12 0.00000000 0.00000000 0.00000000 0.00000000 0.11249182
13 0.00000002 -0.72209008 -0.00000245 0.00000026 0.00000000
14 -0.00532127 -0.04821312 -0.82004194 -0.00499735 0.00000000
15 0.68289617 -0.00000000 -0.00577040 0.94690325 0.00000000
16 0.00000000 0.00000000 0.00000000 0.00000000 0.03442518
17 0.00532121 -0.04821307 0.82004258 0.00499728 0.00000000
18 0.00000000 0.00000000 0.00000000 0.00000000 -0.61306305
19 -0.00000003 -0.52691315 -0.00000026 0.00000003 0.00000000
20 0.00192354 -0.11587863 0.45887637 0.00279628 0.00000000
21 -0.24686271 0.00000000 0.00322898 -0.52986385 0.00000000
22 0.00000000 0.00000000 0.00000000 0.00000000 -0.02070124
23 -0.00192365 -0.11587864 -0.45887459 -0.00279647 0.00000000
24 0.00000000 0.00000000 0.00000000 0.00000000 0.36865938
25 -0.00000003 -1.54453435 -0.00000020 0.00000002 0.00000000
26 -0.00000021 0.08499612 0.00000042 -0.00000004 0.00000000
27 0.00000010 1.82310859 0.00001003 -0.00000108 0.00000000
28 0.00000008 0.59531237 0.00001141 -0.00000123 0.00000000
29 -0.00000001 -0.08212295 0.00000013 -0.00000001 0.00000000
30 0.00000000 0.00000000 0.00000000 0.00000000 -0.03880774
31 0.00000000 0.00000000 0.00000000 0.00000000 0.69110999
32 -0.00000000 -1.00338049 0.00000001 -0.00000000 0.00000000
33 0.00000000 0.00000000 0.00000000 0.00000000 0.02652020
34 0.00000000 0.00000000 0.00000000 0.00000000 -0.47228660
35 -0.00000001 2.15678167 -0.00000452 0.00000049 0.00000000
36 0.00000000 0.00000000 0.00000000 0.00000000 -0.00631673
37 0.00000000 0.00000000 0.00000000 0.00000000 0.11249182
38 -0.00000002 0.72209008 -0.00000245 0.00000026 0.00000000
39 -0.00532127 -0.04821312 0.82004194 0.00499735 0.00000000
40 0.68289617 -0.00000000 0.00577040 -0.94690325 0.00000000
41 0.00000000 0.00000000 0.00000000 0.00000000 -0.03442518
42 0.00532121 -0.04821307 -0.82004258 -0.00499728 0.00000000
43 0.00000000 0.00000000 0.00000000 0.00000000 0.61306305
44 -0.00000003 -0.52691315 0.00000026 -0.00000003 0.00000000
45 0.00192354 -0.11587863 -0.45887637 -0.00279628 0.00000000
46 -0.24686271 0.00000000 -0.00322898 0.52986385 0.00000000
47 0.00000000 0.00000000 0.00000000 0.00000000 0.02070124
48 -0.00192365 -0.11587864 0.45887459 0.00279647 0.00000000
49 0.00000000 0.00000000 0.00000000 0.00000000 -0.36865938
50 -0.00000003 -1.54453435 0.00000020 -0.00000002 0.00000000
41 42 43 44 45
1 0.00000000 0.00000000 0.00000000 -4.00625707 -4.85699470
2 0.00000000 0.00000000 0.00000000 -20.01061716 3.95057276
3 0.00000000 0.00000000 0.00000000 -10.54987735 1.97979198
4 0.00000000 0.00000000 0.00000000 -0.73799025 -0.16182630
5 -0.69111000 0.03311037 -0.58970605 0.00000000 0.00000000
6 -0.03880774 -0.58970610 -0.03311036 0.00000000 0.00000000
7 0.00000000 0.00000000 0.00000000 0.25719478 -0.10206048
8 0.47228659 -0.18226267 3.24615581 0.00000000 0.00000000
9 0.02652020 3.24615595 0.18226267 0.00000000 0.00000000
10 0.00000000 0.00000000 0.00000000 -9.97040079 0.69058203
11 -0.11249182 -0.04125022 0.73467946 0.00000000 0.00000000
12 -0.00631673 0.73467951 0.04125022 0.00000000 0.00000000
13 0.00000000 0.00000000 0.00000000 -2.85780430 0.37580865
14 0.00000000 0.00000000 0.00000000 0.01162751 -1.77833989
15 0.00000000 0.00000000 0.00000000 0.00000002 -0.00000001
16 0.61306303 -0.05746200 1.02341654 0.00000000 0.00000000
17 0.00000000 0.00000000 0.00000000 0.01162713 -1.77833978
18 0.03442518 1.02341649 0.05746201 0.00000000 0.00000000
19 0.00000000 0.00000000 0.00000000 -1.65340902 -1.21823079
20 0.00000000 0.00000000 0.00000000 0.26586901 -1.38497865
21 0.00000000 0.00000000 0.00000000 -0.00000001 0.00000000
22 -0.36865934 -0.05660651 1.00817983 0.00000000 0.00000000
23 0.00000000 0.00000000 0.00000000 0.26586923 -1.38497868
24 -0.02070124 1.00817989 0.05660651 0.00000000 0.00000000
25 0.00000000 0.00000000 0.00000000 -1.75610030 -0.88415459
26 0.00000000 0.00000000 0.00000000 4.00625707 -4.85699470
27 0.00000000 0.00000000 0.00000000 20.01061716 3.95057276
28 0.00000000 0.00000000 0.00000000 10.54987735 1.97979198
29 0.00000000 0.00000000 0.00000000 0.73799025 -0.16182630
30 -0.69111000 -0.03311037 0.58970605 0.00000000 0.00000000
31 -0.03880774 0.58970610 0.03311036 0.00000000 0.00000000
32 0.00000000 0.00000000 0.00000000 0.25719478 0.10206048
33 0.47228659 0.18226267 -3.24615581 0.00000000 0.00000000
34 0.02652020 -3.24615595 -0.18226267 0.00000000 0.00000000
35 0.00000000 0.00000000 0.00000000 -9.97040079 -0.69058203
36 -0.11249182 0.04125022 -0.73467946 0.00000000 0.00000000
37 -0.00631673 -0.73467951 -0.04125022 0.00000000 0.00000000
38 0.00000000 0.00000000 0.00000000 -2.85780430 -0.37580865
39 0.00000000 0.00000000 0.00000000 -0.01162751 -1.77833989
40 0.00000000 0.00000000 0.00000000 -0.00000002 -0.00000001
41 -0.61306303 -0.05746200 1.02341654 0.00000000 0.00000000
42 0.00000000 0.00000000 0.00000000 -0.01162713 -1.77833978
43 -0.03442518 1.02341649 0.05746201 0.00000000 0.00000000
44 0.00000000 0.00000000 0.00000000 1.65340902 -1.21823079
45 0.00000000 0.00000000 0.00000000 -0.26586901 -1.38497865
46 0.00000000 0.00000000 0.00000000 0.00000001 0.00000000
47 0.36865934 -0.05660651 1.00817983 0.00000000 0.00000000
48 0.00000000 0.00000000 0.00000000 -0.26586923 -1.38497868
49 0.02070124 1.00817989 0.05660651 0.00000000 0.00000000
50 0.00000000 0.00000000 0.00000000 1.75610030 -0.88415459
46 47 48 49 50
1 0.00000000 0.00000000 2.62991985 -5.80964342 14.47248323
2 0.00000000 0.00000000 -18.70732803 0.15187075 9.69093632
3 0.00000000 0.00000000 -30.85901424 0.27596110 -4.25880078
4 0.00000000 0.00000000 0.36024885 -0.03421421 0.64715853
5 0.06344144 1.12593373 0.00000000 0.00000000 0.00000000
6 -1.12593371 0.06344144 0.00000000 0.00000000 0.00000000
7 0.00000000 0.00000000 -0.38686609 -0.17612715 3.00830311
8 -0.00732754 -0.13004619 0.00000000 0.00000000 0.00000000
9 0.13004622 -0.00732753 0.00000000 0.00000000 0.00000000
10 0.00000000 0.00000000 -7.12574091 1.07634111 6.06163562
11 -0.02698681 -0.47895132 0.00000000 0.00000000 0.00000000
12 0.47895137 -0.02698681 0.00000000 0.00000000 0.00000000
13 0.00000000 0.00000000 -5.91449900 0.01352491 -0.23272235
14 0.00000000 0.00000000 1.77389807 -0.44864227 0.83653763
15 0.00000000 0.00000000 0.00000002 -0.00000000 0.00000000
16 0.07248865 1.28650000 0.00000000 0.00000000 0.00000000
17 0.00000000 0.00000000 1.77389780 -0.44864224 0.83653761
18 -1.28650003 0.07248865 0.00000000 0.00000000 0.00000000
19 0.00000000 0.00000000 0.64633134 1.25172174 3.60167607
20 0.00000000 0.00000000 3.24516555 -0.17207606 1.00299655
21 0.00000000 0.00000000 -0.00000001 0.00000000 0.00000000
22 -0.01789691 -0.31762720 0.00000000 0.00000000 0.00000000
23 0.00000000 0.00000000 3.24516566 -0.17207607 1.00299655
24 0.31762724 -0.01789690 0.00000000 0.00000000 0.00000000
25 0.00000000 0.00000000 1.35433008 0.11975930 1.84670269
26 0.00000000 0.00000000 -2.62991985 -5.80964342 -14.47248323
27 0.00000000 0.00000000 18.70732803 0.15187075 -9.69093632
28 0.00000000 0.00000000 30.85901424 0.27596110 4.25880078
29 0.00000000 0.00000000 -0.36024885 -0.03421421 -0.64715853
30 -0.06344144 -1.12593373 0.00000000 0.00000000 0.00000000
31 1.12593371 -0.06344144 0.00000000 0.00000000 0.00000000
32 0.00000000 0.00000000 -0.38686609 0.17612715 3.00830311
33 0.00732754 0.13004619 0.00000000 0.00000000 0.00000000
34 -0.13004622 0.00732753 0.00000000 0.00000000 0.00000000
35 0.00000000 0.00000000 -7.12574091 -1.07634111 6.06163562
36 0.02698681 0.47895132 0.00000000 0.00000000 0.00000000
37 -0.47895137 0.02698681 0.00000000 0.00000000 0.00000000
38 0.00000000 0.00000000 -5.91449900 -0.01352491 -0.23272235
39 0.00000000 0.00000000 -1.77389807 -0.44864227 -0.83653763
40 0.00000000 0.00000000 -0.00000002 -0.00000000 -0.00000000
41 0.07248865 1.28650000 0.00000000 0.00000000 0.00000000
42 0.00000000 0.00000000 -1.77389780 -0.44864224 -0.83653761
43 -1.28650003 0.07248865 0.00000000 0.00000000 0.00000000
44 0.00000000 0.00000000 -0.64633134 1.25172174 -3.60167607
45 0.00000000 0.00000000 -3.24516555 -0.17207606 -1.00299655
46 0.00000000 0.00000000 0.00000001 0.00000000 0.00000000
47 -0.01789691 -0.31762720 0.00000000 0.00000000 0.00000000
48 0.00000000 0.00000000 -3.24516566 -0.17207607 -1.00299655
49 0.31762724 -0.01789690 0.00000000 0.00000000 0.00000000
50 0.00000000 0.00000000 -1.35433008 0.11975930 -1.84670269
---------------------------------------
Kohn-Sham orbital energies
---------------------------------------
1
1 -0.45589815
2 -0.03254413
3 -0.01282548
4 0.05479771
5 0.07019136
6 0.07019149
7 0.16115764
8 0.19586177
9 0.19586185
10 0.21857764
11 0.27300292
12 0.38585886
13 0.58890613
14 0.58890617
15 0.63628508
16 0.66043779
17 0.66043814
18 0.70373227
19 0.70373235
20 0.78161936
21 0.84834090
22 0.87034573
23 0.87034581
24 0.88069175
25 0.88069180
26 1.04224419
27 1.52816675
28 1.65430265
29 1.65430297
30 2.04742764
31 2.53697642
32 2.70052515
33 3.14942267
34 3.14942315
35 3.18289061
36 3.18289184
37 3.81738732
38 3.98181998
39 3.98182214
40 3.99085966
41 3.99086001
42 4.07975623
43 4.07975656
44 4.71899238
45 5.10132570
46 5.29447570
47 5.29447642
48 5.30744613
49 5.53692635
50 9.44350505
-------------------------------------------------
ENSEMBLE ENERGIES
-------------------------------------------------
Ensemble energy: -1.0164870132 au
GIC Ensemble energy: -0.9342979242 au
-------------------------------------------------
-------------------------------------------------
INDIVIDUAL KINETIC ENERGIES
-------------------------------------------------
Kinetic energy state 1: 1.1834558633 au
Kinetic energy state 2: 0.3748741571 au
-------------------------------------------------
-------------------------------------------------
INDIVIDUAL POTENTIAL ENERGIES
-------------------------------------------------
Potential energy state 1: -3.7029401623 au
Potential energy state 2: -1.2374656062 au
-------------------------------------------------
-------------------------------------------------
INDIVIDUAL HARTREE ENERGIES
-------------------------------------------------
Hartree energy state 1: 1.3468405028 au
Hartree energy state 2: 0.4153408192 au
-------------------------------------------------
-------------------------------------------------
INDIVIDUAL EXCHANGE ENERGIES
-------------------------------------------------
Exchange energy state 1: -0.5755853420 au
Exchange energy state 2: -0.0554303817 au
-------------------------------------------------
-------------------------------------------------
INDIVIDUAL CORRELATION ENERGIES
-------------------------------------------------
Correlation energy state 1: -0.0950434904 au
Correlation energy state 2: -0.0426650159 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: -1.1289869143 au
Individual energy state 2: 0.1689396867 au
-------------------------------------------------
Excitation energy 1 -> 2: 1.2979266010 au
x energy contribution : 0.5201549602 au
c energy contribution : 0.0523784745 au
xc energy contribution : 0.5725334347 au
x ensemble derivative : 0.0000000000 au
c ensemble derivative : 0.0000000000 au
xc ensemble derivative : 0.0000000000 au
-------------------------------------------------
Excitation energy 1 -> 2: 35.3183817656 eV
x energy contribution : 14.1541374131 eV
c energy contribution : 1.4252908887 eV
xc energy contribution : 15.5794283018 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 = 37.609 seconds
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