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FarDFT/Data/H2_aug-cc-pvtz_RS51_RVWN5_0.1.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 0.90000000
2 0.10000000
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 0.015950 seconds
1
2
3
4
7
10
13
19
25
26
27
28
29
32
35
38
44
Computed ERIs in 0.911855 seconds
Scaling integrals by 1.0000000000000000
Total CPU time for reading integrals = 0.441 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 | 16.4761748334 | -0.7642193843 | -0.1040047396 | 0.050346 | 2.000018 |
| 2 | -1.0558434625 | -0.5010324426 | -0.0875282972 | 0.029837 | 2.000000 |
| 3 | -1.0575764928 | -0.5105620622 | -0.0884789665 | 0.012873 | 2.000000 |
| 4 | -1.0580403120 | -0.5148560793 | -0.0889860212 | 0.002526 | 2.000000 |
| 5 | -1.0580573502 | -0.5164433571 | -0.0891498966 | 0.000040 | 2.000000 |
| 6 | -1.0580573620 | -0.5164326865 | -0.0891502137 | 0.000002 | 2.000000 |
------------------------------------------------------------------------------------------
-------------------------------------------------
Summary
-------------------------------------------------
One-electron energy: -2.3434181594 au
Kinetic energy: 1.0754987746 au
Potential energy: -3.4189169340 au
-------------------------------------------------
Two-electron energy: 0.5710750830 au
Coulomb energy: 1.1766579832 au
Exchange energy: -0.5164326865 au
Correlation energy: -0.0891502137 au
-------------------------------------------------
Electronic energy: -1.7723430763 au
Nuclear repulsion: 0.7142857143 au
Kohn-Sham energy: -1.0580573620 au
-------------------------------------------------
KS HOMO energy: -11.737551 eV
KS LUMO energy: -0.634911 eV
KS HOMO-LUMO gap: 11.102640 eV
-------------------------------------------------
-----------------------------------------
Kohn-Sham orbital coefficients
-----------------------------------------
1 2 3 4 5
1 -0.83241066 0.25610518 -0.14243624 -0.25174499 0.00000000
2 -0.28226054 0.19425860 -0.02289926 0.68858368 0.00000000
3 -0.11647685 -1.19689589 -0.46474534 5.20900599 0.00000000
4 -0.00309343 3.18798399 0.67186530 5.02965232 0.00000000
5 0.00000000 0.00000000 0.00000000 0.00000000 0.00112045
6 0.00000000 0.00000000 0.00000000 0.00000000 -0.01943881
7 -0.01170899 -0.00778712 -0.00546483 0.01108048 0.00000000
8 0.00000000 0.00000000 0.00000000 0.00000000 0.00054127
9 0.00000000 0.00000000 0.00000000 0.00000000 -0.00939061
10 -0.01416081 -0.03717427 -0.00625298 0.31415676 0.00000000
11 0.00000000 0.00000000 0.00000000 0.00000000 0.02897854
12 0.00000000 0.00000000 0.00000000 0.00000000 -0.50275341
13 -0.00088781 -0.40617123 -0.08698962 1.91970152 0.00000000
14 -0.00009011 0.00130928 0.01027917 0.00899162 0.00000000
15 0.00000001 -0.00000000 0.00000000 0.00000000 0.00000000
16 0.00000000 0.00000000 0.00000000 0.00000000 0.00012768
17 -0.00009022 0.00130932 0.01027914 0.00899156 0.00000000
18 0.00000000 0.00000000 0.00000000 0.00000000 -0.00221520
19 -0.00131695 -0.00009084 0.01083454 0.02251894 0.00000000
20 -0.00477870 0.03610936 0.08271261 0.10489106 0.00000000
21 0.00000001 -0.00000001 -0.00000000 0.00000001 0.00000000
22 0.00000000 0.00000000 0.00000000 0.00000000 -0.00020244
23 -0.00477880 0.03610956 0.08271268 0.10489087 0.00000000
24 0.00000000 0.00000000 0.00000000 0.00000000 0.00351213
25 -0.00494370 0.02824172 0.07825400 0.25767565 0.00000000
26 -0.83241066 -0.25610518 -0.14243624 0.25174499 0.00000000
27 -0.28226054 -0.19425860 -0.02289926 -0.68858368 0.00000000
28 -0.11647685 1.19689589 -0.46474534 -5.20900599 0.00000000
29 -0.00309343 -3.18798399 0.67186530 -5.02965232 0.00000000
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00112045
31 0.00000000 0.00000000 0.00000000 0.00000000 -0.01943881
32 0.01170899 -0.00778712 0.00546483 0.01108048 0.00000000
33 0.00000000 0.00000000 0.00000000 0.00000000 0.00054127
34 0.00000000 0.00000000 0.00000000 0.00000000 -0.00939061
35 0.01416081 -0.03717427 0.00625298 0.31415676 0.00000000
36 0.00000000 0.00000000 0.00000000 0.00000000 0.02897854
37 0.00000000 0.00000000 0.00000000 0.00000000 -0.50275341
38 0.00088781 -0.40617123 0.08698962 1.91970152 0.00000000
39 -0.00009011 -0.00130928 0.01027917 -0.00899162 0.00000000
40 0.00000001 0.00000000 0.00000000 -0.00000000 0.00000000
41 0.00000000 0.00000000 0.00000000 0.00000000 -0.00012768
42 -0.00009022 -0.00130932 0.01027914 -0.00899156 0.00000000
43 0.00000000 0.00000000 0.00000000 0.00000000 0.00221520
44 -0.00131695 0.00009084 0.01083454 -0.02251894 0.00000000
45 -0.00477870 -0.03610936 0.08271261 -0.10489106 0.00000000
46 0.00000001 0.00000001 -0.00000000 -0.00000001 0.00000000
47 0.00000000 0.00000000 0.00000000 0.00000000 0.00020244
48 -0.00477880 -0.03610956 0.08271268 -0.10489087 0.00000000
49 0.00000000 0.00000000 0.00000000 0.00000000 -0.00351213
50 -0.00494370 -0.02824172 0.07825400 -0.25767565 0.00000000
6 7 8 9 10
1 0.00000000 -0.52185253 0.00000000 0.00000000 0.61291135
2 0.00000000 -0.21897092 0.00000000 0.00000000 1.00050997
3 0.00000000 2.01460758 0.00000000 0.00000000 -1.70078803
4 0.00000000 -0.67116736 0.00000000 0.00000000 0.23144730
5 0.01943879 0.00000000 -0.00078835 0.01350774 0.00000000
6 0.00112045 0.00000000 0.01350773 0.00078835 0.00000000
7 0.00000000 0.00494892 0.00000000 0.00000000 0.00584487
8 0.00939057 0.00000000 0.01993290 -0.34153471 0.00000000
9 0.00054127 0.00000000 -0.34153471 -0.01993290 0.00000000
10 0.00000000 -0.17642212 0.00000000 0.00000000 -0.07110682
11 0.50275346 0.00000000 0.17359160 -2.97435765 0.00000000
12 0.02897854 0.00000000 -2.97435751 -0.17359161 0.00000000
13 0.00000000 -1.45561797 0.00000000 0.00000000 -1.99284894
14 0.00000000 -0.03185919 0.00000000 0.00000000 0.04716114
15 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000
16 0.00221520 0.00000000 -0.00000847 0.00014517 0.00000000
17 0.00000000 -0.03185923 0.00000000 0.00000000 0.04716119
18 0.00012768 0.00000000 0.00014517 0.00000847 0.00000000
19 0.00000000 -0.03818044 0.00000000 0.00000000 0.06157237
20 0.00000000 -0.23328925 0.00000000 0.00000000 0.55353568
21 0.00000000 -0.00000001 0.00000000 0.00000000 0.00000002
22 -0.00351228 0.00000000 0.02072023 -0.35502517 0.00000000
23 0.00000000 -0.23328917 0.00000000 0.00000000 0.55353534
24 -0.00020245 0.00000000 -0.35502512 -0.02072024 0.00000000
25 0.00000000 -0.59394820 0.00000000 0.00000000 0.23552997
26 0.00000000 -0.52185253 0.00000000 0.00000000 0.61291135
27 0.00000000 -0.21897092 0.00000000 0.00000000 1.00050997
28 0.00000000 2.01460758 0.00000000 0.00000000 -1.70078803
29 0.00000000 -0.67116736 0.00000000 0.00000000 0.23144730
30 0.01943879 0.00000000 0.00078835 -0.01350774 0.00000000
31 0.00112045 0.00000000 -0.01350773 -0.00078835 0.00000000
32 0.00000000 -0.00494892 0.00000000 0.00000000 -0.00584487
33 0.00939057 0.00000000 -0.01993290 0.34153471 0.00000000
34 0.00054127 0.00000000 0.34153471 0.01993290 0.00000000
35 0.00000000 0.17642212 0.00000000 0.00000000 0.07110682
36 0.50275346 0.00000000 -0.17359160 2.97435765 0.00000000
37 0.02897854 0.00000000 2.97435751 0.17359161 0.00000000
38 0.00000000 1.45561797 0.00000000 0.00000000 1.99284894
39 0.00000000 -0.03185919 0.00000000 0.00000000 0.04716114
40 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000
41 -0.00221520 0.00000000 -0.00000847 0.00014517 0.00000000
42 0.00000000 -0.03185923 0.00000000 0.00000000 0.04716119
43 -0.00012768 0.00000000 0.00014517 0.00000847 0.00000000
44 0.00000000 -0.03818044 0.00000000 0.00000000 0.06157237
45 0.00000000 -0.23328925 0.00000000 0.00000000 0.55353568
46 0.00000000 -0.00000001 0.00000000 0.00000000 0.00000002
47 0.00351228 0.00000000 0.02072023 -0.35502517 0.00000000
48 0.00000000 -0.23328917 0.00000000 0.00000000 0.55353534
49 0.00020245 0.00000000 -0.35502512 -0.02072024 0.00000000
50 0.00000000 -0.59394820 0.00000000 0.00000000 0.23552997
11 12 13 14 15
1 -0.40881535 -0.89136169 0.00000030 -0.00000000 0.06292793
2 -3.10960753 -2.89334009 0.00000103 -0.00000001 -0.71290128
3 -71.00783874 76.79535385 -0.00000171 0.00000001 -2.04835938
4 -3.39725137 -0.88441586 0.00000009 0.00000000 0.36213940
5 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
6 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
7 -0.00959803 0.04090885 0.00000001 -0.00000000 -0.06751078
8 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
9 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
10 -1.47116779 0.56217338 -0.00000017 0.00000000 0.38160660
11 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
12 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
13 -16.75980442 15.76366705 -0.00000227 0.00000003 1.79217182
14 0.02013615 -0.08339924 0.02993023 -0.00372542 0.06475393
15 0.00000000 0.00000001 0.00430174 0.03456032 0.00000000
16 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
17 0.02013609 -0.08339932 -0.02993004 0.00372542 0.06475387
18 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
19 -0.05152737 -0.03560235 0.00000010 -0.00000000 0.07971703
20 0.66450834 -2.02071520 -0.46621640 0.05803025 0.34130438
21 0.00000001 -0.00000002 -0.06700757 -0.53834146 -0.00000002
22 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
23 0.66450813 -2.02071487 0.46621837 -0.05803027 0.34130476
24 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
25 -0.23071193 -1.63661112 -0.00000039 0.00000001 1.91148312
26 0.40881535 0.89136169 0.00000030 -0.00000000 0.06292793
27 3.10960753 2.89334009 0.00000103 -0.00000001 -0.71290128
28 71.00783874 -76.79535385 -0.00000171 0.00000001 -2.04835938
29 3.39725137 0.88441586 0.00000009 0.00000000 0.36213940
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
31 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
32 -0.00959803 0.04090885 -0.00000001 0.00000000 0.06751078
33 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
34 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
35 -1.47116779 0.56217338 0.00000017 -0.00000000 -0.38160660
36 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
37 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
38 -16.75980442 15.76366705 0.00000227 -0.00000003 -1.79217182
39 -0.02013615 0.08339924 0.02993023 -0.00372542 0.06475393
40 -0.00000000 -0.00000001 0.00430174 0.03456032 0.00000000
41 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
42 -0.02013609 0.08339932 -0.02993004 0.00372542 0.06475387
43 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
44 0.05152737 0.03560235 0.00000010 -0.00000000 0.07971703
45 -0.66450834 2.02071520 -0.46621640 0.05803025 0.34130438
46 -0.00000001 0.00000002 -0.06700757 -0.53834146 -0.00000002
47 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
48 -0.66450813 2.02071487 0.46621837 -0.05803027 0.34130476
49 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
50 0.23071193 1.63661112 -0.00000039 0.00000001 1.91148312
16 17 18 19 20
1 0.00000000 0.00000000 0.00000000 0.00000000 0.32802506
2 0.00000000 0.00000000 0.00000000 0.00000000 0.79832638
3 0.00000000 0.00000000 0.00000000 0.00000000 -2.65556584
4 0.00000000 0.00000000 0.00000000 0.00000000 0.22646861
5 -0.00178596 0.03149000 0.00369074 -0.06232961 0.00000000
6 0.03148996 0.00178596 -0.06232962 -0.00369074 0.00000000
7 0.00000000 0.00000000 0.00000000 0.00000000 -0.00120483
8 0.03617425 -0.63782193 -0.05638776 0.95228296 0.00000000
9 -0.63782193 -0.03617425 0.95228264 0.05638777 0.00000000
10 0.00000000 0.00000000 0.00000000 0.00000000 -0.14147401
11 -0.02289732 0.40372395 -0.16495276 2.78574041 0.00000000
12 0.40372403 0.02289732 2.78574041 0.16495275 0.00000000
13 0.00000000 0.00000000 0.00000000 0.00000000 -1.55788628
14 0.00000000 0.00000000 0.00000000 0.00000000 0.13483008
15 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000
16 -0.00053452 0.00942460 -0.00087383 0.01475741 0.00000000
17 0.00000000 0.00000000 0.00000000 0.00000000 0.13483011
18 0.00942457 0.00053452 0.01475740 0.00087383 0.00000000
19 0.00000000 0.00000000 0.00000000 0.00000000 0.14816505
20 0.00000000 0.00000000 0.00000000 0.00000000 1.37789212
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000004
22 0.00956541 -0.16865677 -0.08235959 1.39089799 0.00000000
23 0.00000000 0.00000000 0.00000000 0.00000000 1.37789151
24 -0.16865670 -0.00956542 1.39089784 0.08235960 0.00000000
25 0.00000000 0.00000000 0.00000000 0.00000000 0.23959449
26 0.00000000 0.00000000 0.00000000 0.00000000 0.32802506
27 0.00000000 0.00000000 0.00000000 0.00000000 0.79832638
28 0.00000000 0.00000000 0.00000000 0.00000000 -2.65556584
29 0.00000000 0.00000000 0.00000000 0.00000000 0.22646861
30 -0.00178596 0.03149000 -0.00369074 0.06232961 0.00000000
31 0.03148996 0.00178596 0.06232962 0.00369074 0.00000000
32 0.00000000 0.00000000 0.00000000 0.00000000 0.00120483
33 0.03617425 -0.63782193 0.05638776 -0.95228296 0.00000000
34 -0.63782193 -0.03617425 -0.95228264 -0.05638777 0.00000000
35 0.00000000 0.00000000 0.00000000 0.00000000 0.14147401
36 -0.02289732 0.40372395 0.16495276 -2.78574041 0.00000000
37 0.40372403 0.02289732 -2.78574041 -0.16495275 0.00000000
38 0.00000000 0.00000000 0.00000000 0.00000000 1.55788628
39 0.00000000 0.00000000 0.00000000 0.00000000 0.13483008
40 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000
41 0.00053452 -0.00942460 -0.00087383 0.01475741 0.00000000
42 0.00000000 0.00000000 0.00000000 0.00000000 0.13483011
43 -0.00942457 -0.00053452 0.01475740 0.00087383 0.00000000
44 0.00000000 0.00000000 0.00000000 0.00000000 0.14816505
45 0.00000000 0.00000000 0.00000000 0.00000000 1.37789212
46 0.00000000 0.00000000 0.00000000 0.00000000 0.00000004
47 -0.00956541 0.16865677 -0.08235959 1.39089799 0.00000000
48 0.00000000 0.00000000 0.00000000 0.00000000 1.37789151
49 0.16865670 0.00956542 1.39089784 0.08235960 0.00000000
50 0.00000000 0.00000000 0.00000000 0.00000000 0.23959449
21 22 23 24 25
1 0.23017702 0.00000028 0.00000002 0.00000000 0.00000000
2 -10.33479341 -0.00002847 -0.00000227 0.00000000 0.00000000
3 -39.06056593 -0.00005730 -0.00000434 0.00000000 0.00000000
4 -1.97296436 -0.00000616 -0.00000050 0.00000000 0.00000000
5 0.00000000 0.00000000 0.00000000 0.00259765 -0.04362007
6 0.00000000 0.00000000 0.00000000 -0.04362004 -0.00259765
7 -0.05547584 -0.00000012 -0.00000001 0.00000000 0.00000000
8 0.00000000 0.00000000 0.00000000 -0.03578716 0.60094292
9 0.00000000 0.00000000 0.00000000 0.60094287 0.03578716
10 -4.15107566 -0.00001052 -0.00000083 0.00000000 0.00000000
11 0.00000000 0.00000000 0.00000000 0.01039416 -0.17454020
12 0.00000000 0.00000000 0.00000000 -0.17454012 -0.01039416
13 -9.73086618 -0.00001698 -0.00000131 0.00000000 0.00000000
14 0.00894350 -0.04314796 0.00139858 0.00000000 0.00000000
15 0.00000001 -0.00161495 -0.04982275 0.00000000 0.00000000
16 0.00000000 0.00000000 0.00000000 -0.00194975 0.03274050
17 0.00894333 0.04314767 -0.00139860 0.00000000 0.00000000
18 0.00000000 0.00000000 0.00000000 0.03274049 0.00194975
19 -0.19455606 -0.00000063 -0.00000005 0.00000000 0.00000000
20 0.42641676 1.34593904 -0.04362740 0.00000000 0.00000000
21 -0.00000053 0.05037642 1.55415835 0.00000000 0.00000000
22 0.00000000 0.00000000 0.00000000 0.06919173 -1.16187720
23 0.42642486 -1.34594224 0.04362712 0.00000000 0.00000000
24 0.00000000 0.00000000 0.00000000 -1.16187720 -0.06919173
25 -2.37064666 -0.00000823 -0.00000067 0.00000000 0.00000000
26 -0.23017702 -0.00000028 -0.00000002 0.00000000 0.00000000
27 10.33479341 0.00002847 0.00000227 0.00000000 0.00000000
28 39.06056593 0.00005730 0.00000434 0.00000000 0.00000000
29 1.97296436 0.00000616 0.00000050 0.00000000 0.00000000
30 0.00000000 0.00000000 0.00000000 0.00259765 -0.04362007
31 0.00000000 0.00000000 0.00000000 -0.04362004 -0.00259765
32 -0.05547584 -0.00000012 -0.00000001 0.00000000 0.00000000
33 0.00000000 0.00000000 0.00000000 -0.03578716 0.60094292
34 0.00000000 0.00000000 0.00000000 0.60094287 0.03578716
35 -4.15107566 -0.00001052 -0.00000083 0.00000000 0.00000000
36 0.00000000 0.00000000 0.00000000 0.01039416 -0.17454020
37 0.00000000 0.00000000 0.00000000 -0.17454012 -0.01039416
38 -9.73086618 -0.00001698 -0.00000131 0.00000000 0.00000000
39 -0.00894350 0.04314796 -0.00139858 0.00000000 0.00000000
40 -0.00000001 0.00161495 0.04982275 0.00000000 0.00000000
41 0.00000000 0.00000000 0.00000000 0.00194975 -0.03274050
42 -0.00894333 -0.04314767 0.00139860 0.00000000 0.00000000
43 0.00000000 0.00000000 0.00000000 -0.03274049 -0.00194975
44 0.19455606 0.00000063 0.00000005 0.00000000 0.00000000
45 -0.42641676 -1.34593904 0.04362740 0.00000000 0.00000000
46 0.00000053 -0.05037642 -1.55415835 0.00000000 0.00000000
47 0.00000000 0.00000000 0.00000000 -0.06919173 1.16187720
48 -0.42642486 1.34594224 -0.04362712 0.00000000 0.00000000
49 0.00000000 0.00000000 0.00000000 1.16187720 0.06919173
50 2.37064666 0.00000823 0.00000067 0.00000000 0.00000000
26 27 28 29 30
1 -0.25564187 0.44189771 0.00000000 0.00000000 1.24809760
2 5.40551156 -2.18150383 0.00000000 0.00000000 29.23011217
3 71.34755191 -1.19044085 0.00000000 0.00000000 37.75509323
4 -0.28934031 0.18138746 0.00000000 0.00000000 1.04015537
5 0.00000000 0.00000000 0.00435405 0.07615230 0.00000000
6 0.00000000 0.00000000 -0.07615222 0.00435406 0.00000000
7 0.07321577 -0.08516614 0.00000000 0.00000000 0.09508861
8 0.00000000 0.00000000 -0.21217803 -3.71098541 0.00000000
9 0.00000000 0.00000000 3.71098539 -0.21217803 0.00000000
10 3.37259515 2.21070815 0.00000000 0.00000000 13.52230915
11 0.00000000 0.00000000 -0.11149266 -1.95000202 0.00000000
12 0.00000000 0.00000000 1.95000221 -0.11149265 0.00000000
13 14.50261081 1.46431678 0.00000000 0.00000000 8.70714818
14 -0.19614079 0.05214733 0.00000000 0.00000000 -0.06135574
15 -0.00000000 -0.00000000 0.00000000 0.00000000 -0.00000001
16 0.00000000 0.00000000 -0.00490179 -0.08573209 0.00000000
17 -0.19614077 0.05214736 0.00000000 0.00000000 -0.06135557
18 0.00000000 0.00000000 0.08573213 -0.00490179 0.00000000
19 0.00346573 0.12541713 0.00000000 0.00000000 0.38969415
20 -3.90400936 0.16917611 0.00000000 0.00000000 -1.93651732
21 -0.00000012 0.00000000 0.00000000 0.00000000 0.00000001
22 0.00000000 0.00000000 -0.10496603 -1.83585169 0.00000000
23 -3.90400763 0.16917607 0.00000000 0.00000000 -1.93651750
24 0.00000000 0.00000000 1.83585178 -0.10496603 0.00000000
25 -1.12749172 2.43191655 0.00000000 0.00000000 1.96435539
26 0.25564187 0.44189771 0.00000000 0.00000000 -1.24809760
27 -5.40551156 -2.18150383 0.00000000 0.00000000 -29.23011217
28 -71.34755191 -1.19044085 0.00000000 0.00000000 -37.75509323
29 0.28934031 0.18138746 0.00000000 0.00000000 -1.04015537
30 0.00000000 0.00000000 -0.00435405 -0.07615230 0.00000000
31 0.00000000 0.00000000 0.07615222 -0.00435406 0.00000000
32 0.07321577 0.08516614 0.00000000 0.00000000 0.09508861
33 0.00000000 0.00000000 0.21217803 3.71098541 0.00000000
34 0.00000000 0.00000000 -3.71098539 0.21217803 0.00000000
35 3.37259515 -2.21070815 0.00000000 0.00000000 13.52230915
36 0.00000000 0.00000000 0.11149266 1.95000202 0.00000000
37 0.00000000 0.00000000 -1.95000221 0.11149265 0.00000000
38 14.50261081 -1.46431678 0.00000000 0.00000000 8.70714818
39 0.19614079 0.05214733 0.00000000 0.00000000 0.06135574
40 0.00000000 -0.00000000 0.00000000 0.00000000 0.00000001
41 0.00000000 0.00000000 -0.00490179 -0.08573209 0.00000000
42 0.19614077 0.05214736 0.00000000 0.00000000 0.06135557
43 0.00000000 0.00000000 0.08573213 -0.00490179 0.00000000
44 -0.00346573 0.12541713 0.00000000 0.00000000 -0.38969415
45 3.90400936 0.16917611 0.00000000 0.00000000 1.93651732
46 0.00000012 0.00000000 0.00000000 0.00000000 -0.00000001
47 0.00000000 0.00000000 -0.10496603 -1.83585169 0.00000000
48 3.90400763 0.16917607 0.00000000 0.00000000 1.93651750
49 0.00000000 0.00000000 1.83585178 -0.10496603 0.00000000
50 1.12749172 2.43191655 0.00000000 0.00000000 -1.96435539
31 32 33 34 35
1 -6.67501731 -5.56660198 0.00000000 0.00000000 -0.00000282
2 2.24386970 20.50464015 0.00000000 0.00000000 0.00000129
3 2.48989495 46.58226061 0.00000000 0.00000000 0.00000105
4 -0.20484061 -0.44859523 0.00000000 0.00000000 -0.00000009
5 0.00000000 0.00000000 -0.03573367 -0.63208240 0.00000000
6 0.00000000 0.00000000 0.63208243 -0.03573367 0.00000000
7 0.01977751 0.56681765 0.00000000 0.00000000 0.00000004
8 0.00000000 0.00000000 0.02606326 0.46102528 0.00000000
9 0.00000000 0.00000000 -0.46102536 0.02606325 0.00000000
10 0.40702268 8.88004956 0.00000000 0.00000000 0.00000019
11 0.00000000 0.00000000 -0.00908849 -0.16076366 0.00000000
12 0.00000000 0.00000000 0.16076368 -0.00908849 0.00000000
13 0.73053871 9.09930703 0.00000000 0.00000000 0.00000024
14 -0.56465850 -0.68740099 0.00000000 0.00000000 0.59137077
15 -0.00000003 -0.00000000 0.00000000 0.00000000 0.00529229
16 0.00000000 0.00000000 -0.01870649 -0.33089370 0.00000000
17 -0.56465810 -0.68740094 0.00000000 0.00000000 -0.59137156
18 0.00000000 0.00000000 0.33089367 -0.01870649 0.00000000
19 -0.91109104 0.23949650 0.00000000 0.00000000 -0.00000041
20 -1.57151349 -4.12325589 0.00000000 0.00000000 -0.21315402
21 0.00000001 0.00000000 0.00000000 0.00000000 -0.00190755
22 0.00000000 0.00000000 0.00905180 0.16011467 0.00000000
23 -1.57151364 -4.12325589 0.00000000 0.00000000 0.21315266
24 0.00000000 0.00000000 -0.16011464 0.00905180 0.00000000
25 -0.81718348 -1.40334858 0.00000000 0.00000000 -0.00000041
26 -6.67501731 5.56660198 0.00000000 0.00000000 -0.00000282
27 2.24386970 -20.50464014 0.00000000 0.00000000 0.00000129
28 2.48989495 -46.58226061 0.00000000 0.00000000 0.00000105
29 -0.20484061 0.44859523 0.00000000 0.00000000 -0.00000009
30 0.00000000 0.00000000 -0.03573367 -0.63208240 0.00000000
31 0.00000000 0.00000000 0.63208243 -0.03573367 0.00000000
32 -0.01977751 0.56681765 0.00000000 0.00000000 -0.00000004
33 0.00000000 0.00000000 0.02606326 0.46102528 0.00000000
34 0.00000000 0.00000000 -0.46102536 0.02606325 0.00000000
35 -0.40702268 8.88004956 0.00000000 0.00000000 -0.00000019
36 0.00000000 0.00000000 -0.00908849 -0.16076366 0.00000000
37 0.00000000 0.00000000 0.16076368 -0.00908849 0.00000000
38 -0.73053871 9.09930703 0.00000000 0.00000000 -0.00000024
39 -0.56465850 0.68740099 0.00000000 0.00000000 0.59137077
40 -0.00000003 0.00000000 0.00000000 0.00000000 0.00529229
41 0.00000000 0.00000000 0.01870649 0.33089370 0.00000000
42 -0.56465810 0.68740094 0.00000000 0.00000000 -0.59137156
43 0.00000000 0.00000000 -0.33089367 0.01870649 0.00000000
44 -0.91109104 -0.23949650 0.00000000 0.00000000 -0.00000041
45 -1.57151349 4.12325589 0.00000000 0.00000000 -0.21315402
46 0.00000001 0.00000000 0.00000000 0.00000000 -0.00190755
47 0.00000000 0.00000000 -0.00905180 -0.16011467 0.00000000
48 -1.57151364 4.12325589 0.00000000 0.00000000 0.21315266
49 0.00000000 0.00000000 0.16011464 -0.00905180 0.00000000
50 -0.81718348 1.40334858 0.00000000 0.00000000 -0.00000041
36 37 38 39 40
1 0.00000030 -0.11646691 0.00000050 0.00000005 0.00000000
2 -0.00000014 -1.81249963 0.00001288 0.00000139 0.00000000
3 -0.00000011 -0.58782718 0.00001477 0.00000160 0.00000000
4 0.00000001 0.08132452 0.00000018 0.00000002 0.00000000
5 0.00000000 0.00000000 0.00000000 0.00000000 -0.03918822
6 0.00000000 0.00000000 0.00000000 0.00000000 0.69086207
7 -0.00000000 -1.00366892 -0.00000001 -0.00000000 0.00000000
8 0.00000000 0.00000000 0.00000000 0.00000000 0.02675444
9 0.00000000 0.00000000 0.00000000 0.00000000 -0.47166277
10 -0.00000002 2.15567486 0.00000582 0.00000063 0.00000000
11 0.00000000 0.00000000 0.00000000 0.00000000 -0.00636575
12 0.00000000 0.00000000 0.00000000 0.00000000 0.11222382
13 -0.00000003 0.72082764 0.00000317 0.00000034 0.00000000
14 0.00458330 0.04538127 0.82001784 -0.00460946 0.00000000
15 -0.68285661 0.00000000 0.00532249 0.94687551 0.00000000
16 0.00000000 0.00000000 0.00000000 0.00000000 0.03477874
17 -0.00458322 0.04538120 -0.82001863 0.00460937 0.00000000
18 0.00000000 0.00000000 0.00000000 0.00000000 -0.61312588
19 0.00000004 0.52754610 0.00000035 0.00000004 0.00000000
20 -0.00165191 0.11200654 -0.45805291 0.00257463 0.00000000
21 0.24612829 -0.00000000 -0.00297308 -0.52891270 0.00000000
22 0.00000000 0.00000000 0.00000000 0.00000000 -0.02087495
23 0.00165206 0.11200655 0.45805061 -0.00257488 0.00000000
24 0.00000000 0.00000000 0.00000000 0.00000000 0.36801142
25 0.00000004 1.53865575 0.00000027 0.00000003 0.00000000
26 0.00000030 -0.11646691 -0.00000050 -0.00000005 0.00000000
27 -0.00000014 -1.81249963 -0.00001288 -0.00000139 0.00000000
28 -0.00000011 -0.58782718 -0.00001477 -0.00000160 0.00000000
29 0.00000001 0.08132452 -0.00000018 -0.00000002 0.00000000
30 0.00000000 0.00000000 0.00000000 0.00000000 -0.03918822
31 0.00000000 0.00000000 0.00000000 0.00000000 0.69086207
32 0.00000000 1.00366892 -0.00000001 -0.00000000 0.00000000
33 0.00000000 0.00000000 0.00000000 0.00000000 0.02675444
34 0.00000000 0.00000000 0.00000000 0.00000000 -0.47166277
35 0.00000002 -2.15567486 0.00000582 0.00000063 0.00000000
36 0.00000000 0.00000000 0.00000000 0.00000000 -0.00636575
37 0.00000000 0.00000000 0.00000000 0.00000000 0.11222382
38 0.00000003 -0.72082764 0.00000317 0.00000034 0.00000000
39 0.00458330 0.04538127 -0.82001784 0.00460946 0.00000000
40 -0.68285661 0.00000000 -0.00532249 -0.94687551 0.00000000
41 0.00000000 0.00000000 0.00000000 0.00000000 -0.03477874
42 -0.00458322 0.04538120 0.82001863 -0.00460937 0.00000000
43 0.00000000 0.00000000 0.00000000 0.00000000 0.61312588
44 0.00000004 0.52754610 -0.00000035 -0.00000004 0.00000000
45 -0.00165191 0.11200654 0.45805291 -0.00257463 0.00000000
46 0.24612829 -0.00000000 0.00297308 0.52891270 0.00000000
47 0.00000000 0.00000000 0.00000000 0.00000000 0.02087495
48 0.00165206 0.11200655 -0.45805061 0.00257488 0.00000000
49 0.00000000 0.00000000 0.00000000 0.00000000 -0.36801142
50 0.00000004 1.53865575 -0.00000027 -0.00000003 0.00000000
41 42 43 44 45
1 0.00000000 0.00000000 0.00000000 -4.01381248 -4.86757630
2 0.00000000 0.00000000 0.00000000 -20.00121356 3.94607311
3 0.00000000 0.00000000 0.00000000 -10.53552477 1.97535961
4 0.00000000 0.00000000 0.00000000 -0.73651815 -0.16150470
5 0.69086210 -0.03322256 -0.58652231 0.00000000 0.00000000
6 0.03918823 0.58652237 -0.03322255 0.00000000 0.00000000
7 0.00000000 0.00000000 0.00000000 0.25385781 -0.10266061
8 -0.47166277 0.18358928 3.24114796 0.00000000 0.00000000
9 -0.02675444 -3.24114808 0.18358928 0.00000000 0.00000000
10 0.00000000 0.00000000 0.00000000 -9.96649286 0.69396531
11 0.11222382 0.04143840 0.73156763 0.00000000 0.00000000
12 0.00636575 -0.73156768 0.04143840 0.00000000 0.00000000
13 0.00000000 0.00000000 0.00000000 -2.85372066 0.37391828
14 0.00000000 0.00000000 0.00000000 0.01194310 -1.77907201
15 0.00000000 0.00000000 0.00000000 0.00000003 -0.00000001
16 -0.61312587 0.05816179 1.02680830 0.00000000 0.00000000
17 0.00000000 0.00000000 0.00000000 0.01194263 -1.77907188
18 -0.03477874 -1.02680823 0.05816180 0.00000000 0.00000000
19 0.00000000 0.00000000 0.00000000 -1.65626633 -1.20998180
20 0.00000000 0.00000000 0.00000000 0.26614998 -1.38204260
21 0.00000000 0.00000000 0.00000000 -0.00000002 0.00000000
22 0.36801139 0.05694891 1.00539556 0.00000000 0.00000000
23 0.00000000 0.00000000 0.00000000 0.26615026 -1.38204264
24 0.02087495 -1.00539561 0.05694891 0.00000000 0.00000000
25 0.00000000 0.00000000 0.00000000 -1.75415117 -0.88215507
26 0.00000000 0.00000000 0.00000000 4.01381248 -4.86757630
27 0.00000000 0.00000000 0.00000000 20.00121356 3.94607311
28 0.00000000 0.00000000 0.00000000 10.53552477 1.97535961
29 0.00000000 0.00000000 0.00000000 0.73651815 -0.16150470
30 0.69086210 0.03322256 0.58652231 0.00000000 0.00000000
31 0.03918823 -0.58652237 0.03322255 0.00000000 0.00000000
32 0.00000000 0.00000000 0.00000000 0.25385781 0.10266061
33 -0.47166277 -0.18358928 -3.24114796 0.00000000 0.00000000
34 -0.02675444 3.24114808 -0.18358928 0.00000000 0.00000000
35 0.00000000 0.00000000 0.00000000 -9.96649286 -0.69396531
36 0.11222382 -0.04143840 -0.73156763 0.00000000 0.00000000
37 0.00636575 0.73156768 -0.04143840 0.00000000 0.00000000
38 0.00000000 0.00000000 0.00000000 -2.85372066 -0.37391828
39 0.00000000 0.00000000 0.00000000 -0.01194310 -1.77907201
40 0.00000000 0.00000000 0.00000000 -0.00000003 -0.00000001
41 0.61312587 0.05816179 1.02680830 0.00000000 0.00000000
42 0.00000000 0.00000000 0.00000000 -0.01194263 -1.77907188
43 0.03477874 -1.02680823 0.05816180 0.00000000 0.00000000
44 0.00000000 0.00000000 0.00000000 1.65626633 -1.20998180
45 0.00000000 0.00000000 0.00000000 -0.26614998 -1.38204260
46 0.00000000 0.00000000 0.00000000 0.00000002 0.00000000
47 -0.36801139 0.05694891 1.00539556 0.00000000 0.00000000
48 0.00000000 0.00000000 0.00000000 -0.26615026 -1.38204264
49 -0.02087495 -1.00539561 0.05694891 0.00000000 0.00000000
50 0.00000000 0.00000000 0.00000000 1.75415117 -0.88215507
46 47 48 49 50
1 0.00000000 0.00000000 2.63417264 -5.78747878 14.46691660
2 0.00000000 0.00000000 -18.64154913 0.13649901 9.69368173
3 0.00000000 0.00000000 -30.76424263 0.26758269 -4.23275140
4 0.00000000 0.00000000 0.36022415 -0.03353776 0.64597149
5 0.06344808 1.12748149 0.00000000 0.00000000 0.00000000
6 -1.12748146 0.06344808 0.00000000 0.00000000 0.00000000
7 0.00000000 0.00000000 -0.38225050 -0.17319987 3.00889731
8 -0.00761001 -0.13523091 0.00000000 0.00000000 0.00000000
9 0.13523094 -0.00761001 0.00000000 0.00000000 0.00000000
10 0.00000000 0.00000000 -7.09486491 1.06928534 6.06072552
11 -0.02695924 -0.47906954 0.00000000 0.00000000 0.00000000
12 0.47906959 -0.02695924 0.00000000 0.00000000 0.00000000
13 0.00000000 0.00000000 -5.89499154 0.01102164 -0.22844860
14 0.00000000 0.00000000 1.77323700 -0.44026926 0.83465623
15 0.00000000 0.00000000 0.00000002 -0.00000000 0.00000000
16 0.07224351 1.28377748 0.00000000 0.00000000 0.00000000
17 0.00000000 0.00000000 1.77323668 -0.44026922 0.83465622
18 -1.28377753 0.07224351 0.00000000 0.00000000 0.00000000
19 0.00000000 0.00000000 0.65169395 1.25612358 3.59934143
20 0.00000000 0.00000000 3.23755771 -0.16591031 0.99965975
21 0.00000000 0.00000000 -0.00000001 0.00000000 0.00000000
22 -0.01793121 -0.31864020 0.00000000 0.00000000 0.00000000
23 0.00000000 0.00000000 3.23755786 -0.16591033 0.99965974
24 0.31864023 -0.01793121 0.00000000 0.00000000 0.00000000
25 0.00000000 0.00000000 1.35426418 0.12160347 1.84379633
26 0.00000000 0.00000000 -2.63417264 -5.78747878 -14.46691660
27 0.00000000 0.00000000 18.64154913 0.13649901 -9.69368173
28 0.00000000 0.00000000 30.76424263 0.26758269 4.23275140
29 0.00000000 0.00000000 -0.36022415 -0.03353776 -0.64597149
30 -0.06344808 -1.12748149 0.00000000 0.00000000 0.00000000
31 1.12748146 -0.06344808 0.00000000 0.00000000 0.00000000
32 0.00000000 0.00000000 -0.38225050 0.17319987 3.00889731
33 0.00761001 0.13523091 0.00000000 0.00000000 0.00000000
34 -0.13523094 0.00761001 0.00000000 0.00000000 0.00000000
35 0.00000000 0.00000000 -7.09486491 -1.06928534 6.06072552
36 0.02695924 0.47906954 0.00000000 0.00000000 0.00000000
37 -0.47906959 0.02695924 0.00000000 0.00000000 0.00000000
38 0.00000000 0.00000000 -5.89499154 -0.01102164 -0.22844860
39 0.00000000 0.00000000 -1.77323700 -0.44026926 -0.83465623
40 0.00000000 0.00000000 -0.00000002 -0.00000000 -0.00000000
41 0.07224351 1.28377748 0.00000000 0.00000000 0.00000000
42 0.00000000 0.00000000 -1.77323668 -0.44026922 -0.83465622
43 -1.28377753 0.07224351 0.00000000 0.00000000 0.00000000
44 0.00000000 0.00000000 -0.65169395 1.25612358 -3.59934143
45 0.00000000 0.00000000 -3.23755771 -0.16591031 -0.99965975
46 0.00000000 0.00000000 0.00000001 0.00000000 -0.00000000
47 -0.01793121 -0.31864020 0.00000000 0.00000000 0.00000000
48 0.00000000 0.00000000 -3.23755786 -0.16591033 -0.99965974
49 0.31864023 -0.01793121 0.00000000 0.00000000 0.00000000
50 0.00000000 0.00000000 -1.35426418 0.12160347 -1.84379633
---------------------------------------
Kohn-Sham orbital energies
---------------------------------------
1
1 -0.43134705
2 -0.02333257
3 -0.00696939
4 0.06316444
5 0.07952726
6 0.07952755
7 0.17013536
8 0.20439644
9 0.20439658
10 0.22577126
11 0.28312557
12 0.39567688
13 0.59945781
14 0.59945784
15 0.64850087
16 0.67714951
17 0.67715001
18 0.71462926
19 0.71462939
20 0.79304397
21 0.86156591
22 0.88059043
23 0.88059053
24 0.89126375
25 0.89126388
26 1.05413368
27 1.54472744
28 1.66999572
29 1.66999615
30 2.06205974
31 2.55499197
32 2.71875090
33 3.17617443
34 3.17617503
35 3.20555579
36 3.20555701
37 3.84076460
38 4.00303104
39 4.00303319
40 4.01233999
41 4.01234040
42 4.09951605
43 4.09951645
44 4.73966731
45 5.12162158
46 5.31897005
47 5.31897089
48 5.32934832
49 5.56144599
50 9.46745762
-------------------------------------------------
ENSEMBLE ENERGIES
-------------------------------------------------
Ensemble energy: -1.0580573620 au
GIC Ensemble energy: -0.9977606625 au
-------------------------------------------------
-------------------------------------------------
INDIVIDUAL KINETIC ENERGIES
-------------------------------------------------
Kinetic energy state 1: 1.1583068354 au
Kinetic energy state 2: 0.3302262276 au
-------------------------------------------------
-------------------------------------------------
INDIVIDUAL POTENTIAL ENERGIES
-------------------------------------------------
Potential energy state 1: -3.6705951393 au
Potential energy state 2: -1.1538130864 au
-------------------------------------------------
-------------------------------------------------
INDIVIDUAL HARTREE ENERGIES
-------------------------------------------------
Hartree energy state 1: 1.3310549722 au
Hartree energy state 2: 0.3900520773 au
-------------------------------------------------
-------------------------------------------------
INDIVIDUAL EXCHANGE ENERGIES
-------------------------------------------------
Exchange energy state 1: -0.5711867677 au
Exchange energy state 2: -0.0236459556 au
-------------------------------------------------
-------------------------------------------------
INDIVIDUAL CORRELATION ENERGIES
-------------------------------------------------
Correlation energy state 1: -0.0948251268 au
Correlation energy state 2: -0.0380759962 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: -1.1329595118 au
Individual energy state 2: 0.2190289810 au
-------------------------------------------------
Excitation energy 1 -> 2: 1.3519884928 au
x energy contribution : 0.5475408121 au
c energy contribution : 0.0567491306 au
xc energy contribution : 0.6042899426 au
x ensemble derivative : 0.0000000000 au
c ensemble derivative : 0.0000000000 au
xc ensemble derivative : 0.0000000000 au
-------------------------------------------------
Excitation energy 1 -> 2: 36.7894807714 eV
x energy contribution : 14.8993443985 eV
c energy contribution : 1.5442224987 eV
xc energy contribution : 16.4435668972 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 = 36.876 seconds
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