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FarDFT/Data/H2_aug-cc-pvtz_RS51_RVWN5_0.375.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 0.62500000
2 0.37500000
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 0.017973 seconds
1
2
3
4
7
10
13
19
25
26
27
28
29
32
35
38
44
Computed ERIs in 0.892636 seconds
Scaling integrals by 1.0000000000000000
Total CPU time for reading integrals = 0.449 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 | 14.3946483405 | -0.6748757873 | -0.1002944746 | 0.132489 | 2.000011 |
| 2 | -0.7897080023 | -0.3663133815 | -0.0733999392 | 0.054380 | 2.000000 |
| 3 | -0.8105871773 | -0.4156140741 | -0.0793195026 | 0.013033 | 2.000000 |
| 4 | -0.8118409502 | -0.4303580349 | -0.0811135712 | 0.000289 | 2.000000 |
| 5 | -0.8118421103 | -0.4305487427 | -0.0811469461 | 0.000021 | 2.000000 |
| 6 | -0.8118421196 | -0.4305111132 | -0.0811429528 | 0.000007 | 2.000000 |
------------------------------------------------------------------------------------------
-------------------------------------------------
Summary
-------------------------------------------------
One-electron energy: -1.9672650607 au
Kinetic energy: 1.0237439742 au
Potential energy: -2.9910090348 au
-------------------------------------------------
Two-electron energy: 0.4411372268 au
Coulomb energy: 0.9527912928 au
Exchange energy: -0.4305111132 au
Correlation energy: -0.0811429528 au
-------------------------------------------------
Electronic energy: -1.5261278338 au
Nuclear repulsion: 0.7142857143 au
Kohn-Sham energy: -0.8118421196 au
-------------------------------------------------
KS HOMO energy: -14.858008 eV
KS LUMO energy: -1.698972 eV
KS HOMO-LUMO gap: 13.159036 eV
-------------------------------------------------
-----------------------------------------
Kohn-Sham orbital coefficients
-----------------------------------------
1 2 3 4 5
1 -0.89435131 -0.38129046 -0.19003953 0.26615840 0.00000000
2 -0.28989888 -0.17682687 -0.05197738 -0.41082519 0.00000000
3 -0.09200491 1.25161665 -0.26213790 -2.84320891 0.00000000
4 0.00038775 -1.86485310 0.60508880 -5.41456933 0.00000000
5 0.00000000 0.00000000 0.00000000 0.00000000 -0.01944511
6 0.00000000 0.00000000 0.00000000 0.00000000 -0.00110488
7 -0.01535690 0.01201414 -0.00627317 -0.01056302 0.00000000
8 0.00000000 0.00000000 0.00000000 0.00000000 -0.03726315
9 0.00000000 0.00000000 0.00000000 0.00000000 -0.00211730
10 -0.02290966 0.07502453 -0.02067859 -0.22202706 0.00000000
11 0.00000000 0.00000000 0.00000000 0.00000000 -0.48632875
12 0.00000000 0.00000000 0.00000000 0.00000000 -0.02763331
13 -0.00385545 0.55665087 -0.16246577 -1.20620775 0.00000000
14 -0.00051266 -0.00002503 0.00675454 -0.00637542 0.00000000
15 0.00000000 0.00000000 -0.00000000 -0.00000000 0.00000000
16 0.00000000 0.00000000 0.00000000 0.00000000 -0.00326728
17 -0.00051268 -0.00002505 0.00675454 -0.00637541 0.00000000
18 0.00000000 0.00000000 0.00000000 0.00000000 -0.00018565
19 -0.00303163 0.00519557 0.00581849 -0.01823314 0.00000000
20 -0.00146048 -0.00766637 0.05682707 -0.08394868 0.00000000
21 -0.00000000 -0.00000001 0.00000000 0.00000001 0.00000000
22 0.00000000 0.00000000 0.00000000 0.00000000 0.00844680
23 -0.00146046 -0.00766623 0.05682702 -0.08394875 0.00000000
24 0.00000000 0.00000000 0.00000000 0.00000000 0.00047995
25 -0.00617222 0.01322824 0.03294091 -0.18732842 0.00000000
26 -0.89435131 0.38129046 -0.19003953 -0.26615840 0.00000000
27 -0.28989888 0.17682687 -0.05197738 0.41082519 0.00000000
28 -0.09200491 -1.25161665 -0.26213790 2.84320891 0.00000000
29 0.00038775 1.86485310 0.60508880 5.41456933 0.00000000
30 0.00000000 0.00000000 0.00000000 0.00000000 -0.01944511
31 0.00000000 0.00000000 0.00000000 0.00000000 -0.00110488
32 0.01535690 0.01201414 0.00627317 -0.01056302 0.00000000
33 0.00000000 0.00000000 0.00000000 0.00000000 -0.03726315
34 0.00000000 0.00000000 0.00000000 0.00000000 -0.00211730
35 0.02290966 0.07502453 0.02067859 -0.22202706 0.00000000
36 0.00000000 0.00000000 0.00000000 0.00000000 -0.48632875
37 0.00000000 0.00000000 0.00000000 0.00000000 -0.02763331
38 0.00385545 0.55665087 0.16246577 -1.20620775 0.00000000
39 -0.00051266 0.00002503 0.00675454 0.00637542 0.00000000
40 0.00000000 -0.00000000 -0.00000000 0.00000000 0.00000000
41 0.00000000 0.00000000 0.00000000 0.00000000 0.00326728
42 -0.00051268 0.00002505 0.00675454 0.00637541 0.00000000
43 0.00000000 0.00000000 0.00000000 0.00000000 0.00018565
44 -0.00303163 -0.00519557 0.00581849 0.01823314 0.00000000
45 -0.00146048 0.00766637 0.05682707 0.08394868 0.00000000
46 -0.00000000 0.00000001 0.00000000 -0.00000001 0.00000000
47 0.00000000 0.00000000 0.00000000 0.00000000 -0.00844680
48 -0.00146046 0.00766623 0.05682702 0.08394875 0.00000000
49 0.00000000 0.00000000 0.00000000 0.00000000 -0.00047995
50 -0.00617222 -0.01322824 0.03294091 0.18732842 0.00000000
6 7 8 9 10
1 0.00000000 0.51123063 0.00000000 0.00000000 -0.58418808
2 0.00000000 0.24709931 0.00000000 0.00000000 -0.95483712
3 0.00000000 -2.00680842 0.00000000 0.00000000 1.56017789
4 0.00000000 0.72335279 0.00000000 0.00000000 -0.21372253
5 0.00110488 0.00000000 0.01150432 -0.00065218 0.00000000
6 -0.01944512 0.00000000 0.00065218 0.01150433 0.00000000
7 0.00000000 -0.00168189 0.00000000 0.00000000 -0.00640430
8 0.00211730 0.00000000 -0.32325137 0.01832504 0.00000000
9 -0.03726319 0.00000000 -0.01832503 -0.32325150 0.00000000
10 0.00000000 0.16617906 0.00000000 0.00000000 0.07256246
11 0.02763331 0.00000000 -2.91571042 0.16529085 0.00000000
12 -0.48632872 0.00000000 -0.16529084 -2.91571067 0.00000000
13 0.00000000 1.32519058 0.00000000 0.00000000 2.01337621
14 0.00000000 0.03060054 0.00000000 0.00000000 -0.04325797
15 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000
16 0.00018565 0.00000000 0.00038724 -0.00002195 0.00000000
17 0.00000000 0.03060054 0.00000000 0.00000000 -0.04325796
18 -0.00326728 0.00000000 0.00002195 0.00038725 0.00000000
19 0.00000000 0.03799617 0.00000000 0.00000000 -0.05820186
20 0.00000000 0.23165227 0.00000000 0.00000000 -0.51102584
21 0.00000000 -0.00000000 0.00000000 0.00000000 0.00000001
22 -0.00047995 0.00000000 -0.32644016 0.01850581 0.00000000
23 0.00000000 0.23165234 0.00000000 0.00000000 -0.51102598
24 0.00844681 0.00000000 -0.01850581 -0.32644030 0.00000000
25 0.00000000 0.54173501 0.00000000 0.00000000 -0.20590495
26 0.00000000 0.51123063 0.00000000 0.00000000 -0.58418808
27 0.00000000 0.24709931 0.00000000 0.00000000 -0.95483712
28 0.00000000 -2.00680842 0.00000000 0.00000000 1.56017789
29 0.00000000 0.72335279 0.00000000 0.00000000 -0.21372253
30 0.00110488 0.00000000 -0.01150432 0.00065218 0.00000000
31 -0.01944512 0.00000000 -0.00065218 -0.01150433 0.00000000
32 0.00000000 0.00168189 0.00000000 0.00000000 0.00640430
33 0.00211730 0.00000000 0.32325137 -0.01832504 0.00000000
34 -0.03726319 0.00000000 0.01832503 0.32325150 0.00000000
35 0.00000000 -0.16617906 0.00000000 0.00000000 -0.07256246
36 0.02763331 0.00000000 2.91571042 -0.16529085 0.00000000
37 -0.48632872 0.00000000 0.16529084 2.91571067 0.00000000
38 0.00000000 -1.32519058 0.00000000 0.00000000 -2.01337621
39 0.00000000 0.03060054 0.00000000 0.00000000 -0.04325797
40 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000
41 -0.00018565 0.00000000 0.00038724 -0.00002195 0.00000000
42 0.00000000 0.03060054 0.00000000 0.00000000 -0.04325796
43 0.00326728 0.00000000 0.00002195 0.00038725 0.00000000
44 0.00000000 0.03799617 0.00000000 0.00000000 -0.05820186
45 0.00000000 0.23165227 0.00000000 0.00000000 -0.51102584
46 0.00000000 -0.00000000 0.00000000 0.00000000 0.00000001
47 0.00047995 0.00000000 -0.32644016 0.01850581 0.00000000
48 0.00000000 0.23165234 0.00000000 0.00000000 -0.51102598
49 -0.00844681 0.00000000 -0.01850581 -0.32644030 0.00000000
50 0.00000000 0.54173501 0.00000000 0.00000000 -0.20590495
11 12 13 14 15
1 0.50517368 0.83799038 -0.00000030 -0.00000003 -0.07082374
2 3.16158787 2.46745183 -0.00000017 -0.00000002 0.60859829
3 61.16673293 -83.62874211 0.00000155 0.00000017 2.17675396
4 3.76497288 0.59189953 -0.00000021 -0.00000002 -0.38619159
5 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
6 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
7 0.00378280 -0.04125870 0.00000001 0.00000000 0.06897024
8 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
9 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
10 1.31053148 -0.70928156 -0.00000004 -0.00000000 -0.33994474
11 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
12 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
13 14.73468977 -17.43146918 0.00000008 0.00000001 -1.75346087
14 -0.01039728 0.08139250 0.02633706 -0.00008317 -0.06709045
15 -0.00000000 0.00000000 0.00009603 0.03041136 -0.00000000
16 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
17 -0.01039726 0.08139250 -0.02633718 0.00008316 -0.06709043
18 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
19 0.04843820 0.02554345 -0.00000007 -0.00000001 -0.08017472
20 -0.44123797 2.00442444 -0.46842535 0.00147913 -0.38559686
21 0.00000000 -0.00000001 -0.00170802 -0.54089037 0.00000002
22 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
23 -0.44123801 2.00442465 0.46842434 -0.00147925 -0.38559712
24 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
25 0.34965484 1.53661111 -0.00000062 -0.00000007 -1.88374640
26 -0.50517368 -0.83799038 -0.00000030 -0.00000003 -0.07082374
27 -3.16158787 -2.46745183 -0.00000017 -0.00000002 0.60859829
28 -61.16673293 83.62874211 0.00000155 0.00000017 2.17675396
29 -3.76497288 -0.59189953 -0.00000021 -0.00000002 -0.38619159
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
31 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
32 0.00378280 -0.04125870 -0.00000001 -0.00000000 -0.06897024
33 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
34 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
35 1.31053148 -0.70928156 0.00000004 0.00000000 0.33994474
36 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
37 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
38 14.73468977 -17.43146918 -0.00000008 -0.00000001 1.75346087
39 0.01039728 -0.08139250 0.02633706 -0.00008317 -0.06709045
40 0.00000000 -0.00000000 0.00009603 0.03041136 -0.00000000
41 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
42 0.01039726 -0.08139250 -0.02633718 0.00008316 -0.06709043
43 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
44 -0.04843820 -0.02554345 -0.00000007 -0.00000001 -0.08017472
45 0.44123797 -2.00442444 -0.46842535 0.00147913 -0.38559686
46 -0.00000000 0.00000001 -0.00170802 -0.54089037 0.00000002
47 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
48 0.44123801 -2.00442465 0.46842434 -0.00147925 -0.38559712
49 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
50 -0.34965484 -1.53661111 -0.00000062 -0.00000007 -1.88374640
16 17 18 19 20
1 0.00000000 0.00000000 0.00000000 0.00000000 0.26095810
2 0.00000000 0.00000000 0.00000000 0.00000000 0.88673982
3 0.00000000 0.00000000 0.00000000 0.00000000 -2.61572416
4 0.00000000 0.00000000 0.00000000 0.00000000 0.22199891
5 -0.00126380 0.02353236 0.06311635 -0.00358313 0.00000000
6 0.02353234 0.00126380 0.00358312 0.06311636 0.00000000
7 0.00000000 0.00000000 0.00000000 0.00000000 -0.00022637
8 0.03386593 -0.63059487 -0.90532072 0.05139519 0.00000000
9 -0.63059485 -0.03386593 -0.05139520 -0.90532069 0.00000000
10 0.00000000 0.00000000 0.00000000 0.00000000 -0.14832362
11 -0.02254811 0.41985330 -2.81888788 0.16002868 0.00000000
12 0.41985333 0.02254811 -0.16002870 -2.81888764 0.00000000
13 0.00000000 0.00000000 0.00000000 0.00000000 -1.64316640
14 0.00000000 0.00000000 0.00000000 0.00000000 0.12783819
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
16 -0.00030767 0.00572901 -0.01460061 0.00082888 0.00000000
17 0.00000000 0.00000000 0.00000000 0.00000000 0.12783817
18 0.00572900 0.00030767 -0.00082888 -0.01460063 0.00000000
19 0.00000000 0.00000000 0.00000000 0.00000000 0.13611931
20 0.00000000 0.00000000 0.00000000 0.00000000 1.36008158
21 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000001
22 0.00898648 -0.16733120 -1.37045088 0.07780070 0.00000000
23 0.00000000 0.00000000 0.00000000 0.00000000 1.36008178
24 -0.16733118 -0.00898648 -0.07780071 -1.37045084 0.00000000
25 0.00000000 0.00000000 0.00000000 0.00000000 0.17629390
26 0.00000000 0.00000000 0.00000000 0.00000000 0.26095810
27 0.00000000 0.00000000 0.00000000 0.00000000 0.88673982
28 0.00000000 0.00000000 0.00000000 0.00000000 -2.61572416
29 0.00000000 0.00000000 0.00000000 0.00000000 0.22199891
30 -0.00126380 0.02353236 -0.06311635 0.00358313 0.00000000
31 0.02353234 0.00126380 -0.00358312 -0.06311636 0.00000000
32 0.00000000 0.00000000 0.00000000 0.00000000 0.00022637
33 0.03386593 -0.63059487 0.90532072 -0.05139519 0.00000000
34 -0.63059485 -0.03386593 0.05139520 0.90532069 0.00000000
35 0.00000000 0.00000000 0.00000000 0.00000000 0.14832362
36 -0.02254811 0.41985330 2.81888788 -0.16002868 0.00000000
37 0.41985333 0.02254811 0.16002870 2.81888764 0.00000000
38 0.00000000 0.00000000 0.00000000 0.00000000 1.64316640
39 0.00000000 0.00000000 0.00000000 0.00000000 0.12783819
40 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
41 0.00030767 -0.00572901 -0.01460061 0.00082888 0.00000000
42 0.00000000 0.00000000 0.00000000 0.00000000 0.12783817
43 -0.00572900 -0.00030767 -0.00082888 -0.01460063 0.00000000
44 0.00000000 0.00000000 0.00000000 0.00000000 0.13611931
45 0.00000000 0.00000000 0.00000000 0.00000000 1.36008158
46 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000001
47 -0.00898648 0.16733120 -1.37045088 0.07780070 0.00000000
48 0.00000000 0.00000000 0.00000000 0.00000000 1.36008178
49 0.16733118 0.00898648 -0.07780071 -1.37045084 0.00000000
50 0.00000000 0.00000000 0.00000000 0.00000000 0.17629390
21 22 23 24 25
1 0.24164702 -0.00000001 -0.00000011 0.00000000 0.00000000
2 -9.86781334 0.00000027 0.00000238 0.00000000 0.00000000
3 -34.08193346 0.00000445 0.00003836 0.00000000 0.00000000
4 -2.08160927 -0.00000001 -0.00000006 0.00000000 0.00000000
5 0.00000000 0.00000000 0.00000000 0.04160935 0.00236177
6 0.00000000 0.00000000 0.00000000 0.00236178 -0.04160934
7 -0.05072106 0.00000000 0.00000004 0.00000000 0.00000000
8 0.00000000 0.00000000 0.00000000 -0.59943616 -0.03402441
9 0.00000000 0.00000000 0.00000000 -0.03402441 0.59943615
10 -3.81983587 0.00000018 0.00000158 0.00000000 0.00000000
11 0.00000000 0.00000000 0.00000000 0.17879535 0.01014855
12 0.00000000 0.00000000 0.00000000 0.01014855 -0.17879534
13 -8.76227049 0.00000092 0.00000793 0.00000000 0.00000000
14 -0.00239459 0.00009646 0.04080882 0.00000000 0.00000000
15 -0.00000000 0.04712211 -0.00011140 0.00000000 0.00000000
16 0.00000000 0.00000000 0.00000000 -0.03095391 -0.00175696
17 -0.00239458 -0.00009648 -0.04080897 0.00000000 0.00000000
18 0.00000000 0.00000000 0.00000000 -0.00175697 0.03095390
19 -0.19360150 0.00000000 0.00000002 0.00000000 0.00000000
20 0.12608854 -0.00318051 -1.34532095 0.00000000 0.00000000
21 -0.00000000 -1.55344083 0.00367230 0.00000000 0.00000000
22 0.00000000 0.00000000 0.00000000 1.16090576 0.06589381
23 0.12608860 0.00318010 1.34531744 0.00000000 0.00000000
24 0.00000000 0.00000000 0.00000000 0.06589381 -1.16090576
25 -2.45251889 -0.00000005 -0.00000045 0.00000000 0.00000000
26 -0.24164702 0.00000001 0.00000011 0.00000000 0.00000000
27 9.86781334 -0.00000027 -0.00000238 0.00000000 0.00000000
28 34.08193346 -0.00000445 -0.00003836 0.00000000 0.00000000
29 2.08160927 0.00000001 0.00000006 0.00000000 0.00000000
30 0.00000000 0.00000000 0.00000000 0.04160935 0.00236177
31 0.00000000 0.00000000 0.00000000 0.00236178 -0.04160934
32 -0.05072106 0.00000000 0.00000004 0.00000000 0.00000000
33 0.00000000 0.00000000 0.00000000 -0.59943616 -0.03402441
34 0.00000000 0.00000000 0.00000000 -0.03402441 0.59943615
35 -3.81983587 0.00000018 0.00000158 0.00000000 0.00000000
36 0.00000000 0.00000000 0.00000000 0.17879535 0.01014855
37 0.00000000 0.00000000 0.00000000 0.01014855 -0.17879534
38 -8.76227049 0.00000092 0.00000793 0.00000000 0.00000000
39 0.00239459 -0.00009646 -0.04080882 0.00000000 0.00000000
40 0.00000000 -0.04712211 0.00011140 0.00000000 0.00000000
41 0.00000000 0.00000000 0.00000000 0.03095391 0.00175696
42 0.00239458 0.00009648 0.04080897 0.00000000 0.00000000
43 0.00000000 0.00000000 0.00000000 0.00175697 -0.03095390
44 0.19360150 -0.00000000 -0.00000002 0.00000000 0.00000000
45 -0.12608854 0.00318051 1.34532095 0.00000000 0.00000000
46 0.00000000 1.55344083 -0.00367230 0.00000000 0.00000000
47 0.00000000 0.00000000 0.00000000 -1.16090576 -0.06589381
48 -0.12608860 -0.00318010 -1.34531744 0.00000000 0.00000000
49 0.00000000 0.00000000 0.00000000 -0.06589381 1.16090576
50 2.45251889 0.00000005 0.00000045 0.00000000 0.00000000
26 27 28 29 30
1 0.21679993 0.42162510 0.00000000 0.00000000 -1.32742856
2 -5.87700663 -2.18288994 0.00000000 0.00000000 -28.81792009
3 -74.77323973 -1.23178104 0.00000000 0.00000000 -37.15616745
4 0.17422418 0.18802670 0.00000000 0.00000000 -1.07137300
5 0.00000000 0.00000000 0.00485521 0.06732425 0.00000000
6 0.00000000 0.00000000 -0.06732422 0.00485521 0.00000000
7 -0.07309079 -0.07564643 0.00000000 0.00000000 -0.08985282
8 0.00000000 0.00000000 -0.26680146 -3.69957521 0.00000000
9 0.00000000 0.00000000 3.69957513 -0.26680146 0.00000000
10 -3.59726958 2.19575035 0.00000000 0.00000000 -13.33067427
11 0.00000000 0.00000000 -0.14305639 -1.98367689 0.00000000
12 0.00000000 0.00000000 1.98367686 -0.14305639 0.00000000
13 -15.32526802 1.49186436 0.00000000 0.00000000 -8.61167986
14 0.19137670 0.05283572 0.00000000 0.00000000 0.04860598
15 0.00000000 -0.00000000 0.00000000 0.00000000 0.00000000
16 0.00000000 0.00000000 -0.00617209 -0.08558462 0.00000000
17 0.19137666 0.05283574 0.00000000 0.00000000 0.04860597
18 0.00000000 0.00000000 0.08558461 -0.00617209 0.00000000
19 -0.01456148 0.12719773 0.00000000 0.00000000 -0.37782266
20 3.92050435 0.17967510 0.00000000 0.00000000 1.85020939
21 -0.00000007 0.00000000 0.00000000 0.00000000 -0.00000000
22 0.00000000 0.00000000 -0.13325547 -1.84777333 0.00000000
23 3.92050546 0.17967510 0.00000000 0.00000000 1.85020939
24 0.00000000 0.00000000 1.84777332 -0.13325547 0.00000000
25 0.97027866 2.45833471 0.00000000 0.00000000 -2.01263817
26 -0.21679993 0.42162510 0.00000000 0.00000000 1.32742856
27 5.87700663 -2.18288994 0.00000000 0.00000000 28.81792009
28 74.77323973 -1.23178104 0.00000000 0.00000000 37.15616745
29 -0.17422418 0.18802670 0.00000000 0.00000000 1.07137300
30 0.00000000 0.00000000 -0.00485521 -0.06732425 0.00000000
31 0.00000000 0.00000000 0.06732422 -0.00485521 0.00000000
32 -0.07309079 0.07564643 0.00000000 0.00000000 -0.08985282
33 0.00000000 0.00000000 0.26680146 3.69957521 0.00000000
34 0.00000000 0.00000000 -3.69957513 0.26680146 0.00000000
35 -3.59726958 -2.19575035 0.00000000 0.00000000 -13.33067427
36 0.00000000 0.00000000 0.14305639 1.98367689 0.00000000
37 0.00000000 0.00000000 -1.98367686 0.14305639 0.00000000
38 -15.32526802 -1.49186436 0.00000000 0.00000000 -8.61167986
39 -0.19137670 0.05283572 0.00000000 0.00000000 -0.04860598
40 -0.00000000 -0.00000000 0.00000000 0.00000000 -0.00000000
41 0.00000000 0.00000000 -0.00617209 -0.08558462 0.00000000
42 -0.19137666 0.05283574 0.00000000 0.00000000 -0.04860597
43 0.00000000 0.00000000 0.08558461 -0.00617209 0.00000000
44 0.01456148 0.12719773 0.00000000 0.00000000 0.37782266
45 -3.92050435 0.17967510 0.00000000 0.00000000 -1.85020939
46 0.00000007 0.00000000 0.00000000 0.00000000 0.00000000
47 0.00000000 0.00000000 -0.13325547 -1.84777333 0.00000000
48 -3.92050546 0.17967510 0.00000000 0.00000000 -1.85020939
49 0.00000000 0.00000000 1.84777332 -0.13325547 0.00000000
50 -0.97027866 2.45833471 0.00000000 0.00000000 2.01263817
31 32 33 34 35
1 6.61671530 5.50868705 0.00000000 0.00000000 0.00000002
2 -2.16463791 -20.89287510 0.00000000 0.00000000 -0.00000004
3 -2.50033149 -47.63505249 0.00000000 0.00000000 -0.00000002
4 0.20610008 0.43971104 0.00000000 0.00000000 0.00000000
5 0.00000000 0.00000000 -0.03596661 -0.63124912 0.00000000
6 0.00000000 0.00000000 0.63124912 -0.03596661 0.00000000
7 -0.00989727 -0.55994054 0.00000000 0.00000000 0.00000000
8 0.00000000 0.00000000 0.02669935 0.46859968 0.00000000
9 0.00000000 0.00000000 -0.46859971 0.02669935 0.00000000
10 -0.42729996 -9.09056201 0.00000000 0.00000000 -0.00000003
11 0.00000000 0.00000000 -0.00938114 -0.16464807 0.00000000
12 0.00000000 0.00000000 0.16464808 -0.00938113 0.00000000
13 -0.74915386 -9.32770290 0.00000000 0.00000000 -0.00000001
14 0.54374934 0.67044622 0.00000000 0.00000000 -0.59156320
15 -0.00000000 -0.00000000 0.00000000 0.00000000 -0.00362417
16 0.00000000 0.00000000 -0.01891472 -0.33197182 0.00000000
17 0.54374935 0.67044626 0.00000000 0.00000000 0.59156326
18 0.00000000 0.00000000 0.33197182 -0.01891472 0.00000000
19 0.88976190 -0.25414297 0.00000000 0.00000000 0.00000001
20 1.57379411 4.17157182 0.00000000 0.00000000 0.21618952
21 -0.00000000 0.00000000 0.00000000 0.00000000 0.00132447
22 0.00000000 0.00000000 0.00926579 0.16262367 0.00000000
23 1.57379412 4.17157180 0.00000000 0.00000000 -0.21618949
24 0.00000000 0.00000000 -0.16262367 0.00926579 0.00000000
25 0.79630138 1.37729184 0.00000000 0.00000000 -0.00000000
26 6.61671530 -5.50868705 0.00000000 0.00000000 0.00000002
27 -2.16463791 20.89287510 0.00000000 0.00000000 -0.00000004
28 -2.50033149 47.63505249 0.00000000 0.00000000 -0.00000002
29 0.20610008 -0.43971104 0.00000000 0.00000000 0.00000000
30 0.00000000 0.00000000 -0.03596661 -0.63124912 0.00000000
31 0.00000000 0.00000000 0.63124912 -0.03596661 0.00000000
32 0.00989727 -0.55994054 0.00000000 0.00000000 -0.00000000
33 0.00000000 0.00000000 0.02669935 0.46859968 0.00000000
34 0.00000000 0.00000000 -0.46859971 0.02669935 0.00000000
35 0.42729996 -9.09056201 0.00000000 0.00000000 0.00000003
36 0.00000000 0.00000000 -0.00938114 -0.16464807 0.00000000
37 0.00000000 0.00000000 0.16464808 -0.00938113 0.00000000
38 0.74915386 -9.32770290 0.00000000 0.00000000 0.00000001
39 0.54374934 -0.67044622 0.00000000 0.00000000 -0.59156320
40 -0.00000000 0.00000000 0.00000000 0.00000000 -0.00362417
41 0.00000000 0.00000000 0.01891472 0.33197182 0.00000000
42 0.54374935 -0.67044626 0.00000000 0.00000000 0.59156326
43 0.00000000 0.00000000 -0.33197182 0.01891472 0.00000000
44 0.88976190 0.25414297 0.00000000 0.00000000 0.00000001
45 1.57379411 -4.17157182 0.00000000 0.00000000 0.21618952
46 -0.00000000 -0.00000000 0.00000000 0.00000000 0.00132447
47 0.00000000 0.00000000 -0.00926579 -0.16262367 0.00000000
48 1.57379412 -4.17157180 0.00000000 0.00000000 -0.21618949
49 0.00000000 0.00000000 0.16262367 -0.00926579 0.00000000
50 0.79630138 -1.37729184 0.00000000 0.00000000 -0.00000000
36 37 38 39 40
1 0.00000000 0.05244003 -0.00000021 -0.00000002 0.00000000
2 -0.00000000 -1.87039358 -0.00000117 -0.00000013 0.00000000
3 -0.00000000 -0.62861426 -0.00000077 -0.00000009 0.00000000
4 0.00000000 0.08555610 -0.00000003 -0.00000000 0.00000000
5 0.00000000 0.00000000 0.00000000 0.00000000 -0.03741338
6 0.00000000 0.00000000 0.00000000 0.00000000 0.69215184
7 0.00000000 -1.00193823 0.00000003 0.00000000 0.00000000
8 0.00000000 0.00000000 0.00000000 0.00000000 0.02566293
9 0.00000000 0.00000000 0.00000000 0.00000000 -0.47476718
10 -0.00000000 2.16099230 -0.00000055 -0.00000006 0.00000000
11 0.00000000 0.00000000 0.00000000 0.00000000 -0.00613523
12 0.00000000 0.00000000 0.00000000 0.00000000 0.11350254
13 -0.00000000 0.72722813 -0.00000019 -0.00000002 0.00000000
14 0.00313863 0.06118317 -0.82014586 0.00319284 0.00000000
15 -0.68307839 -0.00000000 -0.00368677 -0.94702290 0.00000000
16 0.00000000 0.00000000 0.00000000 0.00000000 0.03312210
17 -0.00313862 0.06118317 0.82014592 -0.00319283 0.00000000
18 0.00000000 0.00000000 0.00000000 0.00000000 -0.61276280
19 0.00000000 0.52476922 -0.00000005 -0.00000001 0.00000000
20 -0.00114702 0.13326839 0.46193131 -0.00179830 0.00000000
21 0.24963424 0.00000000 0.00207650 0.53339219 0.00000000
22 0.00000000 0.00000000 0.00000000 0.00000000 -0.02006193
23 0.00114703 0.13326839 -0.46193123 0.00179831 0.00000000
24 0.00000000 0.00000000 0.00000000 0.00000000 0.37114801
25 -0.00000000 1.57063240 -0.00000007 -0.00000001 0.00000000
26 0.00000000 0.05244003 0.00000021 0.00000002 0.00000000
27 -0.00000000 -1.87039358 0.00000117 0.00000013 0.00000000
28 -0.00000000 -0.62861426 0.00000077 0.00000009 0.00000000
29 0.00000000 0.08555610 0.00000003 0.00000000 0.00000000
30 0.00000000 0.00000000 0.00000000 0.00000000 -0.03741338
31 0.00000000 0.00000000 0.00000000 0.00000000 0.69215184
32 -0.00000000 1.00193823 0.00000003 0.00000000 0.00000000
33 0.00000000 0.00000000 0.00000000 0.00000000 0.02566293
34 0.00000000 0.00000000 0.00000000 0.00000000 -0.47476718
35 0.00000000 -2.16099230 -0.00000055 -0.00000006 0.00000000
36 0.00000000 0.00000000 0.00000000 0.00000000 -0.00613523
37 0.00000000 0.00000000 0.00000000 0.00000000 0.11350254
38 0.00000000 -0.72722813 -0.00000019 -0.00000002 0.00000000
39 0.00313863 0.06118317 0.82014586 -0.00319284 0.00000000
40 -0.68307839 -0.00000000 0.00368677 0.94702290 0.00000000
41 0.00000000 0.00000000 0.00000000 0.00000000 -0.03312210
42 -0.00313862 0.06118317 -0.82014592 0.00319283 0.00000000
43 0.00000000 0.00000000 0.00000000 0.00000000 0.61276280
44 0.00000000 0.52476922 0.00000005 0.00000001 0.00000000
45 -0.00114702 0.13326839 -0.46193131 0.00179830 0.00000000
46 0.24963424 0.00000000 -0.00207650 -0.53339219 0.00000000
47 0.00000000 0.00000000 0.00000000 0.00000000 0.02006193
48 0.00114703 0.13326839 0.46193123 -0.00179831 0.00000000
49 0.00000000 0.00000000 0.00000000 0.00000000 -0.37114801
50 -0.00000000 1.57063240 0.00000007 0.00000001 0.00000000
41 42 43 44 45
1 0.00000000 0.00000000 0.00000000 -3.97887896 -4.80424314
2 0.00000000 0.00000000 0.00000000 -20.03173723 3.96620969
3 0.00000000 0.00000000 0.00000000 -10.59019537 1.99600923
4 0.00000000 0.00000000 0.00000000 -0.74412289 -0.16295683
5 0.69215184 0.03236581 0.60293663 0.00000000 0.00000000
6 0.03741338 -0.60293665 0.03236581 0.00000000 0.00000000
7 0.00000000 0.00000000 0.00000000 0.27145180 -0.09975011
8 -0.47476717 -0.17537187 -3.26696960 0.00000000 0.00000000
9 -0.02566293 3.26696968 -0.17537187 0.00000000 0.00000000
10 0.00000000 0.00000000 0.00000000 -9.98023076 0.67607054
11 0.11350254 -0.04015508 -0.74804151 0.00000000 0.00000000
12 0.00613523 0.74804153 -0.04015508 0.00000000 0.00000000
13 0.00000000 0.00000000 0.00000000 -2.87149101 0.38338178
14 0.00000000 0.00000000 0.00000000 0.00806538 -1.77409527
15 0.00000000 0.00000000 0.00000000 0.00000001 -0.00000000
16 -0.61276280 -0.05417476 -1.00921153 0.00000000 0.00000000
17 0.00000000 0.00000000 0.00000000 0.00806530 -1.77409525
18 -0.03312210 1.00921151 -0.05417477 0.00000000 0.00000000
19 0.00000000 0.00000000 0.00000000 -1.64245931 -1.25246485
20 0.00000000 0.00000000 0.00000000 0.26160381 -1.39577729
21 0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000
22 0.37114800 -0.05476094 -1.02013115 0.00000000 0.00000000
23 0.00000000 0.00000000 0.00000000 0.26160385 -1.39577729
24 0.02006193 1.02013118 -0.05476093 0.00000000 0.00000000
25 0.00000000 0.00000000 0.00000000 -1.76658610 -0.89139090
26 0.00000000 0.00000000 0.00000000 3.97887896 -4.80424314
27 0.00000000 0.00000000 0.00000000 20.03173723 3.96620969
28 0.00000000 0.00000000 0.00000000 10.59019537 1.99600923
29 0.00000000 0.00000000 0.00000000 0.74412289 -0.16295683
30 0.69215184 -0.03236581 -0.60293663 0.00000000 0.00000000
31 0.03741338 0.60293665 -0.03236581 0.00000000 0.00000000
32 0.00000000 0.00000000 0.00000000 0.27145180 0.09975011
33 -0.47476717 0.17537187 3.26696960 0.00000000 0.00000000
34 -0.02566293 -3.26696968 0.17537187 0.00000000 0.00000000
35 0.00000000 0.00000000 0.00000000 -9.98023076 -0.67607054
36 0.11350254 0.04015508 0.74804151 0.00000000 0.00000000
37 0.00613523 -0.74804153 0.04015508 0.00000000 0.00000000
38 0.00000000 0.00000000 0.00000000 -2.87149101 -0.38338178
39 0.00000000 0.00000000 0.00000000 -0.00806538 -1.77409527
40 0.00000000 0.00000000 0.00000000 -0.00000001 -0.00000000
41 0.61276280 -0.05417476 -1.00921153 0.00000000 0.00000000
42 0.00000000 0.00000000 0.00000000 -0.00806530 -1.77409525
43 0.03312210 1.00921151 -0.05417477 0.00000000 0.00000000
44 0.00000000 0.00000000 0.00000000 1.64245931 -1.25246485
45 0.00000000 0.00000000 0.00000000 -0.26160381 -1.39577729
46 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
47 -0.37114800 -0.05476094 -1.02013115 0.00000000 0.00000000
48 0.00000000 0.00000000 0.00000000 -0.26160385 -1.39577729
49 -0.02006193 1.02013118 -0.05476093 0.00000000 0.00000000
50 0.00000000 0.00000000 0.00000000 1.76658610 -0.89139090
46 47 48 49 50
1 0.00000000 0.00000000 2.60466713 -5.90522922 14.49456719
2 0.00000000 0.00000000 -18.99258266 0.21871345 9.68365475
3 0.00000000 0.00000000 -31.25466303 0.31234618 -4.36189097
4 0.00000000 0.00000000 0.35942460 -0.03714329 0.65189979
5 0.06316911 1.11937315 0.00000000 0.00000000 0.00000000
6 -1.11937315 0.06316911 0.00000000 0.00000000 0.00000000
7 0.00000000 0.00000000 -0.40561903 -0.18865652 3.00583206
8 -0.00607580 -0.10766484 0.00000000 0.00000000 0.00000000
9 0.10766485 -0.00607580 0.00000000 0.00000000 0.00000000
10 0.00000000 0.00000000 -7.26130356 1.10661221 6.06722028
11 -0.02699372 -0.47833575 0.00000000 0.00000000 0.00000000
12 0.47833576 -0.02699372 0.00000000 0.00000000 0.00000000
13 0.00000000 0.00000000 -5.99672011 0.02428060 -0.24939148
14 0.00000000 0.00000000 1.77627308 -0.48472597 0.84437303
15 0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000
16 0.07323703 1.29777929 0.00000000 0.00000000 0.00000000
17 0.00000000 0.00000000 1.77627304 -0.48472597 0.84437302
18 -1.29777930 0.07323703 0.00000000 0.00000000 0.00000000
19 0.00000000 0.00000000 0.62180968 1.23205611 3.61136893
20 0.00000000 0.00000000 3.27580509 -0.19884297 1.01644701
21 0.00000000 0.00000000 -0.00000000 0.00000000 0.00000000
22 -0.01767000 -0.31311701 0.00000000 0.00000000 0.00000000
23 0.00000000 0.00000000 3.27580510 -0.19884297 1.01644701
24 0.31311702 -0.01767000 0.00000000 0.00000000 0.00000000
25 0.00000000 0.00000000 1.35252482 0.11170210 1.85905343
26 0.00000000 0.00000000 -2.60466713 -5.90522922 -14.49456719
27 0.00000000 0.00000000 18.99258266 0.21871345 -9.68365475
28 0.00000000 0.00000000 31.25466303 0.31234618 4.36189097
29 0.00000000 0.00000000 -0.35942460 -0.03714329 -0.65189979
30 -0.06316911 -1.11937315 0.00000000 0.00000000 0.00000000
31 1.11937315 -0.06316911 0.00000000 0.00000000 0.00000000
32 0.00000000 0.00000000 -0.40561903 0.18865652 3.00583206
33 0.00607580 0.10766484 0.00000000 0.00000000 0.00000000
34 -0.10766485 0.00607580 0.00000000 0.00000000 0.00000000
35 0.00000000 0.00000000 -7.26130356 -1.10661221 6.06722028
36 0.02699372 0.47833575 0.00000000 0.00000000 0.00000000
37 -0.47833576 0.02699372 0.00000000 0.00000000 0.00000000
38 0.00000000 0.00000000 -5.99672011 -0.02428060 -0.24939148
39 0.00000000 0.00000000 -1.77627308 -0.48472597 -0.84437303
40 0.00000000 0.00000000 -0.00000000 -0.00000000 -0.00000000
41 0.07323703 1.29777929 0.00000000 0.00000000 0.00000000
42 0.00000000 0.00000000 -1.77627304 -0.48472597 -0.84437302
43 -1.29777930 0.07323703 0.00000000 0.00000000 0.00000000
44 0.00000000 0.00000000 -0.62180968 1.23205611 -3.61136893
45 0.00000000 0.00000000 -3.27580509 -0.19884297 -1.01644701
46 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
47 -0.01767000 -0.31311701 0.00000000 0.00000000 0.00000000
48 0.00000000 0.00000000 -3.27580510 -0.19884297 -1.01644701
49 0.31311702 -0.01767000 0.00000000 0.00000000 0.00000000
50 0.00000000 0.00000000 -1.35252482 0.11170210 -1.85905343
---------------------------------------
Kohn-Sham orbital energies
---------------------------------------
1
1 -0.54602171
2 -0.06243606
3 -0.02614243
4 0.03581003
5 0.04080478
6 0.04080487
7 0.13888888
8 0.17419154
9 0.17419160
10 0.19993858
11 0.24860852
12 0.35949477
13 0.55539400
14 0.55539489
15 0.60018276
16 0.60494465
17 0.60494466
18 0.67019480
19 0.67019487
20 0.74571558
21 0.80954250
22 0.83701688
23 0.83701783
24 0.84869627
25 0.84869636
26 1.00484231
27 1.47508181
28 1.60316739
29 1.60316739
30 2.00124439
31 2.47450038
32 2.63766638
33 3.05189768
34 3.05189780
35 3.10326600
36 3.10326741
37 3.73440577
38 3.90816313
39 3.90816516
40 3.91666212
41 3.91666217
42 4.01182642
43 4.01182647
44 4.64801063
45 5.03081156
46 5.20677570
47 5.20677592
48 5.22974227
49 5.44950563
50 9.35813172
-------------------------------------------------
ENSEMBLE ENERGIES
-------------------------------------------------
Ensemble energy: -0.8118421196 au
GIC Ensemble energy: -0.6847244495 au
-------------------------------------------------
-------------------------------------------------
INDIVIDUAL KINETIC ENERGIES
-------------------------------------------------
Kinetic energy state 1: 1.2820023083 au
Kinetic energy state 2: 0.5933134173 au
-------------------------------------------------
-------------------------------------------------
INDIVIDUAL POTENTIAL ENERGIES
-------------------------------------------------
Potential energy state 1: -3.8242056704 au
Potential energy state 2: -1.6023479755 au
-------------------------------------------------
-------------------------------------------------
INDIVIDUAL HARTREE ENERGIES
-------------------------------------------------
Hartree energy state 1: 1.4065571659 au
Hartree energy state 2: 0.5354953548 au
-------------------------------------------------
-------------------------------------------------
INDIVIDUAL EXCHANGE ENERGIES
-------------------------------------------------
Exchange energy state 1: -0.5817292049 au
Exchange energy state 2: -0.1784809998 au
-------------------------------------------------
-------------------------------------------------
INDIVIDUAL CORRELATION ENERGIES
-------------------------------------------------
Correlation energy state 1: -0.0951856849 au
Correlation energy state 2: -0.0577384236 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: -1.0982753717 au
Individual energy state 2: 0.0045270875 au
-------------------------------------------------
Excitation energy 1 -> 2: 1.1028024593 au
x energy contribution : 0.4032482051 au
c energy contribution : 0.0374472613 au
xc energy contribution : 0.4406954664 au
x ensemble derivative : 0.0000000000 au
c ensemble derivative : 0.0000000000 au
xc ensemble derivative : 0.0000000000 au
-------------------------------------------------
Excitation energy 1 -> 2: 30.0087834237 eV
x energy contribution : 10.9729425703 eV
c energy contribution : 1.0189918825 eV
xc energy contribution : 11.9919344529 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 = 38.846 seconds
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