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FarDFT/Data/H2_aug-cc-pvtz_RMFL20_RMFL20_0.275.out

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data
2020-03-30 09:38:23 +02:00
******************************************
* eDFT: density-functional for ensembles *
******************************************
----------------------
Number of atoms 2
----------------------
----------------------
Number of spin-up electron 1
Number of spin-down electron 1
Total number of electron 2
----------------------
----------------------
Number of core electron 0
Number of Rydberg electron 0
----------------------
------------------
Molecular geometry
------------------
Atom n. 1
Z = 1.0000000000
Atom coordinates: 0.0000000000 0.0000000000 0.0000000000
Atom n. 2
Z = 1.0000000000
Atom coordinates: 0.0000000000 0.0000000000 1.4000000000
------------------
Nuclear repulsion energy = 0.7142857143
------------------
Gaussian basis set
------------------
Atom n. 1
number of shells 9
------------------
s-type shell with K = 3
Exponents Contraction
33.8700000000 0.0060680000
5.0950000000 0.0453080000
1.1590000000 0.2028220000
s-type shell with K = 1
Exponents Contraction
0.3258000000 1.0000000000
s-type shell with K = 1
Exponents Contraction
0.1027000000 1.0000000000
s-type shell with K = 1
Exponents Contraction
0.0252600000 1.0000000000
p-type shell with K = 1
Exponents Contraction
1.4070000000 1.0000000000
p-type shell with K = 1
Exponents Contraction
0.3880000000 1.0000000000
p-type shell with K = 1
Exponents Contraction
0.1020000000 1.0000000000
d-type shell with K = 1
Exponents Contraction
1.0570000000 1.0000000000
d-type shell with K = 1
Exponents Contraction
0.2470000000 1.0000000000
------------------
Atom n. 2
number of shells 9
------------------
s-type shell with K = 3
Exponents Contraction
33.8700000000 0.0060680000
5.0950000000 0.0453080000
1.1590000000 0.2028220000
s-type shell with K = 1
Exponents Contraction
0.3258000000 1.0000000000
s-type shell with K = 1
Exponents Contraction
0.1027000000 1.0000000000
s-type shell with K = 1
Exponents Contraction
0.0252600000 1.0000000000
p-type shell with K = 1
Exponents Contraction
1.4070000000 1.0000000000
p-type shell with K = 1
Exponents Contraction
0.3880000000 1.0000000000
p-type shell with K = 1
Exponents Contraction
0.1020000000 1.0000000000
d-type shell with K = 1
Exponents Contraction
1.0570000000 1.0000000000
d-type shell with K = 1
Exponents Contraction
0.2470000000 1.0000000000
------------------
Number of shells 18
------------------
------------------
Number of basis functions 50
------------------
----------------------------------------------------------
Number of states in ensemble = 2
----------------------------------------------------------
----------------------------------------------------------
Ensemble weights
----------------------------------------------------------
1
1 0.72500000
2 0.27500000
Nuclear Coordinates (Angstrom)
------------------------------
-----------------------------------------------------------------------
Center Atomic Element Coordinates (Angstroms)
Number X Y Z
-----------------------------------------------------------------------
1 1 H 0.000000 0.000000 0.000000
2 1 H 0.000000 0.000000 0.740848
-----------------------------------------------------------------------
Nuclear repulsion :
0.714285662548
Atomic Basis set
----------------
-----------------------------------------------------------------------
# Angular Coordinates (Bohr) Exponents Coefficients
Momentum X Y Z
-----------------------------------------------------------------------
1-4 S 0.0000 0.0000 0.0000 3.38700000e+01 6.06800000e-03
5.09500000e+00 4.53080000e-02
1.15900000e+00 2.02822000e-01
3.25800000e-01 1.00000000e+00
1.02700000e-01 1.00000000e+00
2.52600000e-02 1.00000000e+00
-----------------------------------------------------------------------
5-13 P 0.0000 0.0000 0.0000 1.40700000e+00 1.00000000e+00
3.88000000e-01 1.00000000e+00
1.02000000e-01 1.00000000e+00
-----------------------------------------------------------------------
14-25 D 0.0000 0.0000 0.0000 1.05700000e+00 1.00000000e+00
2.47000000e-01 1.00000000e+00
-----------------------------------------------------------------------
26-29 S 0.0000 0.0000 1.4000 3.38700000e+01 6.06800000e-03
5.09500000e+00 4.53080000e-02
1.15900000e+00 2.02822000e-01
3.25800000e-01 1.00000000e+00
1.02700000e-01 1.00000000e+00
2.52600000e-02 1.00000000e+00
-----------------------------------------------------------------------
30-38 P 0.0000 0.0000 1.4000 1.40700000e+00 1.00000000e+00
3.88000000e-01 1.00000000e+00
1.02000000e-01 1.00000000e+00
-----------------------------------------------------------------------
39-50 D 0.0000 0.0000 1.4000 1.05700000e+00 1.00000000e+00
2.47000000e-01 1.00000000e+00
-----------------------------------------------------------------------
171 significant shell pairs computed in 0.016395 seconds
1
2
3
4
7
10
13
19
25
26
27
28
29
32
35
38
44
Computed ERIs in 0.899372 seconds
Scaling integrals by 1.0000000000000000
Total CPU time for reading integrals = 0.415 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: RMFL20 *
*******************************************************************
*******************************************************************
* CORRELATION RUNG *
*******************************************************************
* 1st rung of Jacob's ladder: local-density approximation (LDA) *
* You have selected the following functional: RMFL20 *
*******************************************************************
------------------------------------------------------------------------------------------
| # | E(KS) | Ex(KS) | Ec(KS) | Conv | nEl |
------------------------------------------------------------------------------------------
| 1 | 15.1130893232 | -0.7617726395 | -0.0812062913 | 0.097247 | 2.000014 |
| 2 | -0.9206449131 | -0.4573258840 | -0.0646413383 | 0.044032 | 2.000000 |
| 3 | -0.9295697110 | -0.4892315949 | -0.0671778133 | 0.014643 | 2.000000 |
| 4 | -0.9306883406 | -0.5033434588 | -0.0683701013 | 0.000486 | 2.000000 |
| 5 | -0.9306904503 | -0.5036786970 | -0.0684070320 | 0.000029 | 2.000000 |
| 6 | -0.9306904560 | -0.5036897716 | -0.0684082774 | 0.000000 | 2.000000 |
------------------------------------------------------------------------------------------
-------------------------------------------------
Summary
-------------------------------------------------
One-electron energy: -2.1074912581 au
Kinetic energy: 1.0601926941 au
Potential energy: -3.1676839521 au
-------------------------------------------------
Two-electron energy: 0.4625150877 au
Coulomb energy: 1.0346131368 au
Exchange energy: -0.5036897716 au
Correlation energy: -0.0684082774 au
-------------------------------------------------
Electronic energy: -1.6449761703 au
Nuclear repulsion: 0.7142857143 au
Kohn-Sham energy: -0.9306904560 au
-------------------------------------------------
KS HOMO energy: -14.220688 eV
KS LUMO energy: -1.484817 eV
KS HOMO-LUMO gap: 12.735871 eV
-------------------------------------------------
-----------------------------------------
Kohn-Sham orbital coefficients
-----------------------------------------
1 2 3 4 5
1 -0.88487941 -0.35553167 0.17773554 0.26726502 0.00000000
2 -0.28902518 -0.17382081 0.03988821 -0.45358012 0.00000000
3 -0.09606712 1.60030790 0.31005048 -3.15886318 0.00000000
4 -0.00010830 -2.12203213 -0.61965091 -5.36631183 0.00000000
5 0.00000000 0.00000000 0.00000000 0.00000000 -0.00110090
6 0.00000000 0.00000000 0.00000000 0.00000000 0.01947243
7 -0.01432364 0.01127968 0.00597024 -0.01077625 0.00000000
8 0.00000000 0.00000000 0.00000000 0.00000000 -0.00178715
9 0.00000000 0.00000000 0.00000000 0.00000000 0.03161067
10 -0.02096708 0.07144303 0.01827701 -0.23437414 0.00000000
11 0.00000000 0.00000000 0.00000000 0.00000000 -0.02769583
12 0.00000000 0.00000000 0.00000000 0.00000000 0.48987610
13 -0.00275683 0.61429500 0.16195939 -1.31708181 0.00000000
14 -0.00035977 -0.00023352 -0.00765352 -0.00709648 0.00000000
15 0.00000000 0.00000000 -0.00000000 0.00000000 0.00000000
16 0.00000000 0.00000000 0.00000000 0.00000000 -0.00017146
17 -0.00035977 -0.00023352 -0.00765352 -0.00709648 0.00000000
18 0.00000000 0.00000000 0.00000000 0.00000000 0.00303276
19 -0.00265243 0.00416473 -0.00716963 -0.01889464 0.00000000
20 -0.00205449 -0.01477238 -0.06490053 -0.09298142 0.00000000
21 0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000
22 0.00000000 0.00000000 0.00000000 0.00000000 0.00047251
23 -0.00205451 -0.01477239 -0.06490054 -0.09298140 0.00000000
24 0.00000000 0.00000000 0.00000000 0.00000000 -0.00835771
25 -0.00625100 0.00503272 -0.04169602 -0.20148735 0.00000000
26 -0.88487941 0.35553167 0.17773554 -0.26726502 0.00000000
27 -0.28902518 0.17382081 0.03988821 0.45358012 0.00000000
28 -0.09606712 -1.60030790 0.31005048 3.15886318 0.00000000
29 -0.00010830 2.12203213 -0.61965091 5.36631183 0.00000000
30 0.00000000 0.00000000 0.00000000 0.00000000 -0.00110090
31 0.00000000 0.00000000 0.00000000 0.00000000 0.01947243
32 0.01432364 0.01127968 -0.00597024 -0.01077625 0.00000000
33 0.00000000 0.00000000 0.00000000 0.00000000 -0.00178715
34 0.00000000 0.00000000 0.00000000 0.00000000 0.03161067
35 0.02096708 0.07144303 -0.01827701 -0.23437414 0.00000000
36 0.00000000 0.00000000 0.00000000 0.00000000 -0.02769583
37 0.00000000 0.00000000 0.00000000 0.00000000 0.48987610
38 0.00275683 0.61429500 -0.16195939 -1.31708181 0.00000000
39 -0.00035977 0.00023352 -0.00765352 0.00709648 0.00000000
40 0.00000000 0.00000000 -0.00000000 0.00000000 0.00000000
41 0.00000000 0.00000000 0.00000000 0.00000000 0.00017146
42 -0.00035977 0.00023352 -0.00765352 0.00709648 0.00000000
43 0.00000000 0.00000000 0.00000000 0.00000000 -0.00303276
44 -0.00265243 -0.00416473 -0.00716963 0.01889464 0.00000000
45 -0.00205449 0.01477238 -0.06490053 0.09298142 0.00000000
46 0.00000000 -0.00000000 0.00000000 0.00000000 0.00000000
47 0.00000000 0.00000000 0.00000000 0.00000000 -0.00047251
48 -0.00205451 0.01477239 -0.06490054 0.09298140 0.00000000
49 0.00000000 0.00000000 0.00000000 0.00000000 0.00835771
50 -0.00625100 -0.00503272 -0.04169602 0.20148735 0.00000000
6 7 8 9 10
1 0.00000000 0.50724580 0.00000000 0.00000000 0.59884864
2 0.00000000 0.22900007 0.00000000 0.00000000 0.96809206
3 0.00000000 -1.99080536 0.00000000 0.00000000 -1.61486568
4 0.00000000 0.71092399 0.00000000 0.00000000 0.22382650
5 -0.01947243 0.00000000 -0.01197197 -0.00069082 0.00000000
6 -0.00110090 0.00000000 -0.00069082 0.01197197 0.00000000
7 0.00000000 -0.00238663 0.00000000 0.00000000 0.00624767
8 -0.03161067 0.00000000 0.32770622 0.01890974 0.00000000
9 -0.00178715 0.00000000 0.01890974 -0.32770623 0.00000000
10 0.00000000 0.16802436 0.00000000 0.00000000 -0.07012721
11 -0.48987610 0.00000000 2.93125398 0.16914311 0.00000000
12 -0.02769583 0.00000000 0.16914311 -2.93125394 0.00000000
13 0.00000000 1.37964522 0.00000000 0.00000000 -1.99192076
14 0.00000000 0.03050601 0.00000000 0.00000000 0.04450190
15 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000
16 -0.00303276 0.00000000 -0.00046575 -0.00002687 0.00000000
17 0.00000000 0.03050601 0.00000000 0.00000000 0.04450191
18 -0.00017146 0.00000000 -0.00002688 0.00046574 0.00000000
19 0.00000000 0.03732610 0.00000000 0.00000000 0.05952361
20 0.00000000 0.22625902 0.00000000 0.00000000 0.52290597
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000001
22 0.00835776 0.00000000 0.33392073 0.01926834 0.00000000
23 0.00000000 0.22625901 0.00000000 0.00000000 0.52290590
24 0.00047252 0.00000000 0.01926834 -0.33392072 0.00000000
25 0.00000000 0.54968214 0.00000000 0.00000000 0.21754256
26 0.00000000 0.50724580 0.00000000 0.00000000 0.59884864
27 0.00000000 0.22900007 0.00000000 0.00000000 0.96809206
28 0.00000000 -1.99080536 0.00000000 0.00000000 -1.61486568
29 0.00000000 0.71092399 0.00000000 0.00000000 0.22382650
30 -0.01947243 0.00000000 0.01197197 0.00069082 0.00000000
31 -0.00110090 0.00000000 0.00069082 -0.01197197 0.00000000
32 0.00000000 0.00238663 0.00000000 0.00000000 -0.00624767
33 -0.03161067 0.00000000 -0.32770622 -0.01890974 0.00000000
34 -0.00178715 0.00000000 -0.01890974 0.32770623 0.00000000
35 0.00000000 -0.16802436 0.00000000 0.00000000 0.07012721
36 -0.48987610 0.00000000 -2.93125398 -0.16914311 0.00000000
37 -0.02769583 0.00000000 -0.16914311 2.93125394 0.00000000
38 0.00000000 -1.37964522 0.00000000 0.00000000 1.99192076
39 0.00000000 0.03050601 0.00000000 0.00000000 0.04450190
40 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000
41 0.00303276 0.00000000 -0.00046575 -0.00002687 0.00000000
42 0.00000000 0.03050601 0.00000000 0.00000000 0.04450191
43 0.00017146 0.00000000 -0.00002688 0.00046574 0.00000000
44 0.00000000 0.03732610 0.00000000 0.00000000 0.05952361
45 0.00000000 0.22625902 0.00000000 0.00000000 0.52290597
46 0.00000000 0.00000000 0.00000000 0.00000000 0.00000001
47 -0.00835776 0.00000000 0.33392073 0.01926834 0.00000000
48 0.00000000 0.22625901 0.00000000 0.00000000 0.52290590
49 -0.00047252 0.00000000 0.01926834 -0.33392072 0.00000000
50 0.00000000 0.54968214 0.00000000 0.00000000 0.21754256
11 12 13 14 15
1 -0.48897021 0.85180899 0.00000009 0.00000001 -0.06730365
2 -3.15255100 2.52693782 0.00000022 0.00000003 0.63501862
3 -63.25977469 -82.42794798 -0.00000078 -0.00000009 2.14116754
4 -3.70010941 0.64809839 0.00000008 0.00000001 -0.38056723
5 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
6 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
7 -0.00469165 -0.04158826 -0.00000001 -0.00000000 0.06881709
8 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
9 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
10 -1.34222109 -0.69274140 -0.00000001 -0.00000000 -0.35105200
11 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
12 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
13 -15.16910862 -17.13217924 -0.00000038 -0.00000005 -1.76729039
14 0.01228011 0.08217765 0.02708407 0.00004716 -0.06613241
15 0.00000000 0.00000000 -0.00005445 0.03127392 0.00000000
16 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
17 0.01228011 0.08217765 -0.02708402 -0.00004715 -0.06613241
18 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
19 -0.04913558 0.02725632 0.00000004 0.00000000 -0.07990474
20 0.48596651 2.01348444 -0.46869870 -0.00081600 -0.37131395
21 0.00000000 -0.00000000 0.00094228 -0.54120702 -0.00000000
22 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
23 0.48596647 2.01348445 0.46869937 0.00081607 -0.37131391
24 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
25 -0.32772945 1.55544029 0.00000016 0.00000002 -1.89106835
26 0.48897021 -0.85180899 0.00000009 0.00000001 -0.06730365
27 3.15255100 -2.52693782 0.00000022 0.00000003 0.63501862
28 63.25977469 82.42794798 -0.00000078 -0.00000009 2.14116754
29 3.70010941 -0.64809839 0.00000008 0.00000001 -0.38056723
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
31 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
32 -0.00469165 -0.04158826 0.00000001 0.00000000 -0.06881709
33 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
34 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
35 -1.34222109 -0.69274140 0.00000001 0.00000000 0.35105200
36 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
37 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
38 -15.16910862 -17.13217924 0.00000038 0.00000005 1.76729039
39 -0.01228011 -0.08217765 0.02708407 0.00004716 -0.06613241
40 0.00000000 0.00000000 -0.00005445 0.03127392 0.00000000
41 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
42 -0.01228011 -0.08217765 -0.02708402 -0.00004715 -0.06613241
43 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
44 0.04913558 -0.02725632 0.00000004 0.00000000 -0.07990474
45 -0.48596651 -2.01348444 -0.46869870 -0.00081600 -0.37131395
46 -0.00000000 0.00000000 0.00094228 -0.54120702 -0.00000000
47 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
48 -0.48596647 -2.01348445 0.46869937 0.00081607 -0.37131391
49 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
50 0.32772945 -1.55544029 0.00000016 0.00000002 -1.89106835
16 17 18 19 20
1 0.00000000 0.00000000 0.00000000 0.00000000 -0.27374827
2 0.00000000 0.00000000 0.00000000 0.00000000 -0.86690954
3 0.00000000 0.00000000 0.00000000 0.00000000 2.63141390
4 0.00000000 0.00000000 0.00000000 0.00000000 -0.22390438
5 0.00141477 0.02494407 0.00336241 0.06309413 0.00000000
6 -0.02494407 0.00141477 -0.06309413 0.00336241 0.00000000
7 0.00000000 0.00000000 0.00000000 0.00000000 0.00047439
8 -0.03582333 -0.63160786 -0.04888539 -0.91731170 0.00000000
9 0.63160786 -0.03582333 0.91731163 -0.04888539 0.00000000
10 0.00000000 0.00000000 0.00000000 0.00000000 0.14622249
11 0.02360196 0.41613065 -0.14975646 -2.81011065 0.00000000
12 -0.41613067 0.02360196 2.81011067 -0.14975646 0.00000000
13 0.00000000 0.00000000 0.00000000 0.00000000 1.61835523
14 0.00000000 0.00000000 0.00000000 0.00000000 -0.12959297
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
16 0.00037939 0.00668902 -0.00079988 -0.01500938 0.00000000
17 0.00000000 0.00000000 0.00000000 0.00000000 -0.12959298
18 -0.00668902 0.00037939 0.01500938 -0.00079988 0.00000000
19 0.00000000 0.00000000 0.00000000 0.00000000 -0.13876777
20 0.00000000 0.00000000 0.00000000 0.00000000 -1.36499276
21 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000001
22 -0.00955125 -0.16839992 -0.07331273 -1.37567951 0.00000000
23 0.00000000 0.00000000 0.00000000 0.00000000 -1.36499257
24 0.16839992 -0.00955125 1.37567949 -0.07331273 0.00000000
25 0.00000000 0.00000000 0.00000000 0.00000000 -0.19638032
26 0.00000000 0.00000000 0.00000000 0.00000000 -0.27374827
27 0.00000000 0.00000000 0.00000000 0.00000000 -0.86690954
28 0.00000000 0.00000000 0.00000000 0.00000000 2.63141390
29 0.00000000 0.00000000 0.00000000 0.00000000 -0.22390438
30 0.00141477 0.02494407 -0.00336241 -0.06309413 0.00000000
31 -0.02494407 0.00141477 0.06309413 -0.00336241 0.00000000
32 0.00000000 0.00000000 0.00000000 0.00000000 -0.00047439
33 -0.03582333 -0.63160786 0.04888539 0.91731170 0.00000000
34 0.63160786 -0.03582333 -0.91731163 0.04888539 0.00000000
35 0.00000000 0.00000000 0.00000000 0.00000000 -0.14622249
36 0.02360196 0.41613065 0.14975646 2.81011065 0.00000000
37 -0.41613067 0.02360196 -2.81011067 0.14975646 0.00000000
38 0.00000000 0.00000000 0.00000000 0.00000000 -1.61835523
39 0.00000000 0.00000000 0.00000000 0.00000000 -0.12959297
40 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
41 -0.00037939 -0.00668902 -0.00079988 -0.01500938 0.00000000
42 0.00000000 0.00000000 0.00000000 0.00000000 -0.12959298
43 0.00668902 -0.00037939 0.01500938 -0.00079988 0.00000000
44 0.00000000 0.00000000 0.00000000 0.00000000 -0.13876777
45 0.00000000 0.00000000 0.00000000 0.00000000 -1.36499276
46 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000001
47 0.00955125 0.16839992 -0.07331273 -1.37567951 0.00000000
48 0.00000000 0.00000000 0.00000000 0.00000000 -1.36499257
49 -0.16839992 0.00955125 1.37567949 -0.07331273 0.00000000
50 0.00000000 0.00000000 0.00000000 0.00000000 -0.19638032
21 22 23 24 25
1 -0.23870692 0.00000001 0.00000008 0.00000000 0.00000000
2 9.97907172 -0.00000021 -0.00000182 0.00000000 0.00000000
3 34.95575712 -0.00000011 -0.00000076 0.00000000 0.00000000
4 2.06173838 -0.00000005 -0.00000041 0.00000000 0.00000000
5 0.00000000 0.00000000 0.00000000 -0.00236030 -0.04201180
6 0.00000000 0.00000000 0.00000000 0.04201179 -0.00236030
7 0.05189659 -0.00000000 -0.00000001 0.00000000 0.00000000
8 0.00000000 0.00000000 0.00000000 0.03371741 0.60014688
9 0.00000000 0.00000000 0.00000000 -0.60014689 0.03371741
10 3.89191665 -0.00000007 -0.00000062 0.00000000 0.00000000
11 0.00000000 0.00000000 0.00000000 -0.01003177 -0.17855871
12 0.00000000 0.00000000 0.00000000 0.17855869 -0.01003177
13 8.93140367 -0.00000006 -0.00000050 0.00000000 0.00000000
14 0.00045837 0.00003362 -0.04124997 0.00000000 0.00000000
15 -0.00000000 -0.04763133 -0.00003883 0.00000000 0.00000000
16 0.00000000 0.00000000 0.00000000 0.00175827 0.03129606
17 0.00045839 -0.00003362 0.04124995 0.00000000 0.00000000
18 0.00000000 0.00000000 0.00000000 -0.03129606 0.00175827
19 0.19425098 -0.00000000 -0.00000004 0.00000000 0.00000000
20 -0.18201795 -0.00109684 1.34557041 0.00000000 0.00000000
21 0.00000004 1.55373118 0.00126649 0.00000000 0.00000000
22 0.00000000 0.00000000 0.00000000 -0.06523070 -1.16106196
23 -0.18201850 0.00109678 -1.34557094 0.00000000 0.00000000
24 0.00000000 0.00000000 0.00000000 1.16106196 -0.06523070
25 2.44060241 -0.00000006 -0.00000057 0.00000000 0.00000000
26 0.23870692 -0.00000001 -0.00000008 0.00000000 0.00000000
27 -9.97907172 0.00000021 0.00000182 0.00000000 0.00000000
28 -34.95575712 0.00000011 0.00000076 0.00000000 0.00000000
29 -2.06173838 0.00000005 0.00000041 0.00000000 0.00000000
30 0.00000000 0.00000000 0.00000000 -0.00236030 -0.04201180
31 0.00000000 0.00000000 0.00000000 0.04201179 -0.00236030
32 0.05189659 -0.00000000 -0.00000001 0.00000000 0.00000000
33 0.00000000 0.00000000 0.00000000 0.03371741 0.60014688
34 0.00000000 0.00000000 0.00000000 -0.60014689 0.03371741
35 3.89191665 -0.00000007 -0.00000062 0.00000000 0.00000000
36 0.00000000 0.00000000 0.00000000 -0.01003177 -0.17855871
37 0.00000000 0.00000000 0.00000000 0.17855869 -0.01003177
38 8.93140367 -0.00000006 -0.00000050 0.00000000 0.00000000
39 -0.00045837 -0.00003362 0.04124997 0.00000000 0.00000000
40 0.00000000 0.04763133 0.00003883 0.00000000 0.00000000
41 0.00000000 0.00000000 0.00000000 -0.00175827 -0.03129606
42 -0.00045839 0.00003362 -0.04124995 0.00000000 0.00000000
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44 -0.19425098 0.00000000 0.00000004 0.00000000 0.00000000
45 0.18201795 0.00109684 -1.34557041 0.00000000 0.00000000
46 -0.00000004 -1.55373118 -0.00126649 0.00000000 0.00000000
47 0.00000000 0.00000000 0.00000000 0.06523070 1.16106196
48 0.18201850 -0.00109678 1.34557094 0.00000000 0.00000000
49 0.00000000 0.00000000 0.00000000 -1.16106196 0.06523070
50 -2.44060241 0.00000006 0.00000057 0.00000000 0.00000000
26 27 28 29 30
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2 5.80919119 2.18101795 0.00000000 0.00000000 -28.86392730
3 74.09037952 1.22164805 0.00000000 0.00000000 -37.15121508
4 -0.19420914 -0.18653823 0.00000000 0.00000000 -1.06586221
5 0.00000000 0.00000000 0.00357715 0.06907572 0.00000000
6 0.00000000 0.00000000 -0.06907572 0.00357715 0.00000000
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8 0.00000000 0.00000000 -0.19183835 -3.70445111 0.00000000
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10 3.56438212 -2.19828283 0.00000000 0.00000000 -13.35277964
11 0.00000000 0.00000000 -0.10240189 -1.97740855 0.00000000
12 0.00000000 0.00000000 1.97740857 -0.10240189 0.00000000
13 15.16254682 -1.48547121 0.00000000 0.00000000 -8.60545605
14 -0.19248671 -0.05255849 0.00000000 0.00000000 0.05002597
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17 -0.19248672 -0.05255849 0.00000000 0.00000000 0.05002597
18 0.00000000 0.00000000 0.08526152 -0.00441534 0.00000000
19 0.01291216 -0.12604882 0.00000000 0.00000000 -0.37985766
20 -3.91834608 -0.17687414 0.00000000 0.00000000 1.85905068
21 -0.00000002 -0.00000000 0.00000000 0.00000000 -0.00000000
22 0.00000000 0.00000000 -0.09561733 -1.84639696 0.00000000
23 -3.91834583 -0.17687414 0.00000000 0.00000000 1.85905070
24 0.00000000 0.00000000 1.84639699 -0.09561733 0.00000000
25 -0.99795571 -2.45121121 0.00000000 0.00000000 -2.00478851
26 0.22231472 -0.42585453 0.00000000 0.00000000 1.32150821
27 -5.80919119 2.18101795 0.00000000 0.00000000 28.86392730
28 -74.09037952 1.22164805 0.00000000 0.00000000 37.15121508
29 0.19420914 -0.18653823 0.00000000 0.00000000 1.06586221
30 0.00000000 0.00000000 -0.00357715 -0.06907572 0.00000000
31 0.00000000 0.00000000 0.06907572 -0.00357715 0.00000000
32 0.07302490 -0.07735294 0.00000000 0.00000000 -0.08988815
33 0.00000000 0.00000000 0.19183835 3.70445111 0.00000000
34 0.00000000 0.00000000 -3.70445114 0.19183834 0.00000000
35 3.56438212 2.19828283 0.00000000 0.00000000 -13.35277964
36 0.00000000 0.00000000 0.10240189 1.97740855 0.00000000
37 0.00000000 0.00000000 -1.97740857 0.10240189 0.00000000
38 15.16254682 1.48547121 0.00000000 0.00000000 -8.60545605
39 0.19248671 -0.05255849 0.00000000 0.00000000 -0.05002597
40 -0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000
41 0.00000000 0.00000000 -0.00441534 -0.08526151 0.00000000
42 0.19248672 -0.05255849 0.00000000 0.00000000 -0.05002597
43 0.00000000 0.00000000 0.08526152 -0.00441534 0.00000000
44 -0.01291216 -0.12604882 0.00000000 0.00000000 0.37985766
45 3.91834608 -0.17687414 0.00000000 0.00000000 -1.85905068
46 0.00000002 -0.00000000 0.00000000 0.00000000 0.00000000
47 0.00000000 0.00000000 -0.09561733 -1.84639696 0.00000000
48 3.91834583 -0.17687414 0.00000000 0.00000000 -1.85905070
49 0.00000000 0.00000000 1.84639699 -0.09561733 0.00000000
50 0.99795571 -2.45121121 0.00000000 0.00000000 2.00478851
31 32 33 34 35
1 6.62823603 -5.51694100 0.00000000 0.00000000 0.00000012
2 -2.18191085 20.84976774 0.00000000 0.00000000 -0.00000004
3 -2.49854023 47.46419494 0.00000000 0.00000000 -0.00000005
4 0.20585566 -0.43957683 0.00000000 0.00000000 0.00000000
5 0.00000000 0.00000000 -0.03546207 -0.63189901 0.00000000
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7 -0.01271883 0.56135842 0.00000000 0.00000000 0.00000000
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12 0.00000000 0.00000000 0.16388659 -0.00919729 0.00000000
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15 0.00000000 -0.00000000 0.00000000 0.00000000 0.00036813
16 0.00000000 0.00000000 -0.01859671 -0.33137504 0.00000000
17 0.54756583 -0.67303950 0.00000000 0.00000000 0.59153776
18 0.00000000 0.00000000 0.33137504 -0.01859671 0.00000000
19 0.89381541 0.25192145 0.00000000 0.00000000 0.00000002
20 1.57326777 -4.16375064 0.00000000 0.00000000 0.21560099
21 -0.00000000 0.00000000 0.00000000 0.00000000 -0.00013417
22 0.00000000 0.00000000 0.00908311 0.16185200 0.00000000
23 1.57326778 -4.16375067 0.00000000 0.00000000 -0.21560092
24 0.00000000 0.00000000 -0.16185200 0.00908311 0.00000000
25 0.80233220 -1.37934536 0.00000000 0.00000000 0.00000001
26 6.62823603 5.51694100 0.00000000 0.00000000 0.00000012
27 -2.18191085 -20.84976774 0.00000000 0.00000000 -0.00000004
28 -2.49854023 -47.46419494 0.00000000 0.00000000 -0.00000005
29 0.20585566 0.43957683 0.00000000 0.00000000 0.00000000
30 0.00000000 0.00000000 -0.03546207 -0.63189901 0.00000000
31 0.00000000 0.00000000 0.63189901 -0.03546207 0.00000000
32 0.01271883 0.56135842 0.00000000 0.00000000 -0.00000000
33 0.00000000 0.00000000 0.02622849 0.46736571 0.00000000
34 0.00000000 0.00000000 -0.46736570 0.02622849 0.00000000
35 0.42081387 9.06475370 0.00000000 0.00000000 0.00000002
36 0.00000000 0.00000000 -0.00919729 -0.16388659 0.00000000
37 0.00000000 0.00000000 0.16388659 -0.00919729 0.00000000
38 0.74426886 9.29168435 0.00000000 0.00000000 0.00000002
39 0.54756586 0.67303951 0.00000000 0.00000000 -0.59153774
40 0.00000000 0.00000000 0.00000000 0.00000000 0.00036813
41 0.00000000 0.00000000 0.01859671 0.33137504 0.00000000
42 0.54756583 0.67303950 0.00000000 0.00000000 0.59153776
43 0.00000000 0.00000000 -0.33137504 0.01859671 0.00000000
44 0.89381541 -0.25192145 0.00000000 0.00000000 0.00000002
45 1.57326777 4.16375064 0.00000000 0.00000000 0.21560099
46 -0.00000000 -0.00000000 0.00000000 0.00000000 -0.00013417
47 0.00000000 0.00000000 -0.00908311 -0.16185200 0.00000000
48 1.57326778 4.16375067 0.00000000 0.00000000 -0.21560092
49 0.00000000 0.00000000 0.16185200 -0.00908311 0.00000000
50 0.80233220 1.37934536 0.00000000 0.00000000 0.00000001
36 37 38 39 40
1 0.00000001 0.00865609 0.00000002 0.00000000 0.00000000
2 -0.00000000 -1.85502987 -0.00000012 -0.00000001 0.00000000
3 -0.00000001 -0.61771613 -0.00000025 -0.00000003 0.00000000
4 0.00000000 0.08450186 -0.00000000 0.00000000 0.00000000
5 0.00000000 0.00000000 0.00000000 0.00000000 -0.03878324
6 0.00000000 0.00000000 0.00000000 0.00000000 0.69143430
7 0.00000000 -1.00242375 -0.00000000 -0.00000000 0.00000000
8 0.00000000 0.00000000 0.00000000 0.00000000 0.02658733
9 0.00000000 0.00000000 0.00000000 0.00000000 -0.47400344
10 -0.00000000 2.16109853 -0.00000006 -0.00000001 0.00000000
11 0.00000000 0.00000000 0.00000000 0.00000000 -0.00635035
12 0.00000000 0.00000000 0.00000000 0.00000000 0.11321521
13 -0.00000000 0.72667051 -0.00000005 -0.00000001 0.00000000
14 -0.00031881 0.05653869 -0.82013000 -0.00027793 0.00000000
15 -0.68304896 -0.00000000 0.00032093 -0.94700455 0.00000000
16 0.00000000 0.00000000 0.00000000 0.00000000 0.03438379
17 0.00031881 0.05653870 0.82013000 0.00027793 0.00000000
18 0.00000000 0.00000000 0.00000000 0.00000000 -0.61300007
19 0.00000000 0.52436071 -0.00000000 -0.00000000 0.00000000
20 0.00011620 0.12717663 0.46121136 0.00015630 0.00000000
21 0.24895458 0.00000000 -0.00018048 0.53256102 0.00000000
22 0.00000000 0.00000000 0.00000000 0.00000000 -0.02078635
23 -0.00011619 0.12717663 -0.46121133 -0.00015630 0.00000000
24 0.00000000 0.00000000 0.00000000 0.00000000 0.37058262
25 0.00000000 1.56323309 0.00000000 0.00000000 0.00000000
26 0.00000001 0.00865609 -0.00000002 -0.00000000 0.00000000
27 -0.00000000 -1.85502987 0.00000012 0.00000001 0.00000000
28 -0.00000001 -0.61771613 0.00000025 0.00000003 0.00000000
29 0.00000000 0.08450186 0.00000000 0.00000000 0.00000000
30 0.00000000 0.00000000 0.00000000 0.00000000 -0.03878324
31 0.00000000 0.00000000 0.00000000 0.00000000 0.69143430
32 -0.00000000 1.00242375 -0.00000000 -0.00000000 0.00000000
33 0.00000000 0.00000000 0.00000000 0.00000000 0.02658733
34 0.00000000 0.00000000 0.00000000 0.00000000 -0.47400344
35 0.00000000 -2.16109853 -0.00000006 -0.00000001 0.00000000
36 0.00000000 0.00000000 0.00000000 0.00000000 -0.00635035
37 0.00000000 0.00000000 0.00000000 0.00000000 0.11321521
38 0.00000000 -0.72667051 -0.00000005 -0.00000001 0.00000000
39 -0.00031881 0.05653869 0.82013000 0.00027793 0.00000000
40 -0.68304896 -0.00000000 -0.00032093 0.94700455 0.00000000
41 0.00000000 0.00000000 0.00000000 0.00000000 -0.03438379
42 0.00031881 0.05653870 -0.82013000 -0.00027793 0.00000000
43 0.00000000 0.00000000 0.00000000 0.00000000 0.61300007
44 0.00000000 0.52436071 0.00000000 0.00000000 0.00000000
45 0.00011620 0.12717663 -0.46121136 -0.00015630 0.00000000
46 0.24895458 0.00000000 0.00018048 -0.53256102 0.00000000
47 0.00000000 0.00000000 0.00000000 0.00000000 0.02078635
48 -0.00011619 0.12717663 0.46121133 0.00015630 0.00000000
49 0.00000000 0.00000000 0.00000000 0.00000000 -0.37058262
50 0.00000000 1.56323309 -0.00000000 0.00000000 0.00000000
41 42 43 44 45
1 0.00000000 0.00000000 0.00000000 -3.98457900 -4.80928492
2 0.00000000 0.00000000 0.00000000 -20.02596204 3.96384853
3 0.00000000 0.00000000 0.00000000 -10.57219827 1.99215599
4 0.00000000 0.00000000 0.00000000 -0.74258441 -0.16267268
5 0.69143430 -0.03360795 0.59951503 0.00000000 0.00000000
6 0.03878324 0.59951503 0.03360795 0.00000000 0.00000000
7 0.00000000 0.00000000 0.00000000 0.26780394 -0.09952999
8 -0.47400344 0.18288276 -3.26235192 0.00000000 0.00000000
9 -0.02658733 -3.26235190 -0.18288276 0.00000000 0.00000000
10 0.00000000 0.00000000 0.00000000 -9.97745383 0.67672472
11 0.11321521 0.04174855 -0.74473099 0.00000000 0.00000000
12 0.00635035 -0.74473099 -0.04174855 0.00000000 0.00000000
13 0.00000000 0.00000000 0.00000000 -2.86638957 0.38113782
14 0.00000000 0.00000000 0.00000000 0.00896229 -1.77456020
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
16 -0.61300007 0.05677512 -1.01278229 0.00000000 0.00000000
17 0.00000000 0.00000000 0.00000000 0.00896229 -1.77456020
18 -0.03438379 -1.01278230 -0.05677512 0.00000000 0.00000000
19 0.00000000 0.00000000 0.00000000 -1.64526744 -1.24674144
20 0.00000000 0.00000000 0.00000000 0.26232749 -1.39313700
21 0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000
22 0.37058262 0.05702549 -1.01724854 0.00000000 0.00000000
23 0.00000000 0.00000000 0.00000000 0.26232749 -1.39313700
24 0.02078635 -1.01724854 -0.05702549 0.00000000 0.00000000
25 0.00000000 0.00000000 0.00000000 -1.76389262 -0.89082920
26 0.00000000 0.00000000 0.00000000 3.98457900 -4.80928492
27 0.00000000 0.00000000 0.00000000 20.02596204 3.96384853
28 0.00000000 0.00000000 0.00000000 10.57219827 1.99215599
29 0.00000000 0.00000000 0.00000000 0.74258441 -0.16267268
30 0.69143430 0.03360795 -0.59951503 0.00000000 0.00000000
31 0.03878324 -0.59951503 -0.03360795 0.00000000 0.00000000
32 0.00000000 0.00000000 0.00000000 0.26780394 0.09952999
33 -0.47400344 -0.18288276 3.26235192 0.00000000 0.00000000
34 -0.02658733 3.26235190 0.18288276 0.00000000 0.00000000
35 0.00000000 0.00000000 0.00000000 -9.97745383 -0.67672472
36 0.11321521 -0.04174855 0.74473099 0.00000000 0.00000000
37 0.00635035 0.74473099 0.04174855 0.00000000 0.00000000
38 0.00000000 0.00000000 0.00000000 -2.86638957 -0.38113782
39 0.00000000 0.00000000 0.00000000 -0.00896229 -1.77456020
40 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
41 0.61300007 0.05677512 -1.01278229 0.00000000 0.00000000
42 0.00000000 0.00000000 0.00000000 -0.00896229 -1.77456020
43 0.03438379 -1.01278230 -0.05677512 0.00000000 0.00000000
44 0.00000000 0.00000000 0.00000000 1.64526744 -1.24674144
45 0.00000000 0.00000000 0.00000000 -0.26232749 -1.39313700
46 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
47 -0.37058262 0.05702549 -1.01724854 0.00000000 0.00000000
48 0.00000000 0.00000000 0.00000000 -0.26232749 -1.39313700
49 -0.02078635 -1.01724854 -0.05702549 0.00000000 0.00000000
50 0.00000000 0.00000000 0.00000000 1.76389262 -0.89082920
46 47 48 49 50
1 0.00000000 0.00000000 2.61227807 -5.88825115 14.48938217
2 0.00000000 0.00000000 -18.93181344 0.20868950 9.68314069
3 0.00000000 0.00000000 -31.16816518 0.30629567 -4.33936577
4 0.00000000 0.00000000 0.35960397 -0.03665000 0.65071971
5 0.05370710 -1.12156127 0.00000000 0.00000000 0.00000000
6 -1.12156128 -0.05370710 0.00000000 0.00000000 0.00000000
7 0.00000000 0.00000000 -0.40155383 -0.18544945 3.00641733
8 -0.00542052 0.11319631 0.00000000 0.00000000 0.00000000
9 0.11319632 0.00542052 0.00000000 0.00000000 0.00000000
10 0.00000000 0.00000000 -7.23200820 1.10021498 6.06494467
11 -0.02291768 0.47858808 0.00000000 0.00000000 0.00000000
12 0.47858808 0.02291768 0.00000000 0.00000000 0.00000000
13 0.00000000 0.00000000 -5.97866252 0.02222052 -0.24587347
14 0.00000000 0.00000000 1.77591587 -0.47883194 0.84261129
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
16 0.06203595 -1.29549195 0.00000000 0.00000000 0.00000000
17 0.00000000 0.00000000 1.77591587 -0.47883194 0.84261129
18 -1.29549194 -0.06203595 0.00000000 0.00000000 0.00000000
19 0.00000000 0.00000000 0.62736174 1.23488894 3.60901927
20 0.00000000 0.00000000 3.26942083 -0.19435434 1.01342412
21 0.00000000 0.00000000 -0.00000000 0.00000000 0.00000000
22 -0.01505158 0.31432094 0.00000000 0.00000000 0.00000000
23 0.00000000 0.00000000 3.26942084 -0.19435434 1.01342412
24 0.31432094 0.01505158 0.00000000 0.00000000 0.00000000
25 0.00000000 0.00000000 1.35315845 0.11233120 1.85603302
26 0.00000000 0.00000000 -2.61227807 -5.88825115 -14.48938217
27 0.00000000 0.00000000 18.93181344 0.20868950 -9.68314069
28 0.00000000 0.00000000 31.16816518 0.30629567 4.33936577
29 0.00000000 0.00000000 -0.35960397 -0.03665000 -0.65071971
30 -0.05370710 1.12156127 0.00000000 0.00000000 0.00000000
31 1.12156128 0.05370710 0.00000000 0.00000000 0.00000000
32 0.00000000 0.00000000 -0.40155383 0.18544945 3.00641733
33 0.00542052 -0.11319631 0.00000000 0.00000000 0.00000000
34 -0.11319632 -0.00542052 0.00000000 0.00000000 0.00000000
35 0.00000000 0.00000000 -7.23200820 -1.10021498 6.06494467
36 0.02291768 -0.47858808 0.00000000 0.00000000 0.00000000
37 -0.47858808 -0.02291768 0.00000000 0.00000000 0.00000000
38 0.00000000 0.00000000 -5.97866252 -0.02222052 -0.24587347
39 0.00000000 0.00000000 -1.77591587 -0.47883194 -0.84261129
40 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
41 0.06203595 -1.29549195 0.00000000 0.00000000 0.00000000
42 0.00000000 0.00000000 -1.77591587 -0.47883194 -0.84261129
43 -1.29549194 -0.06203595 0.00000000 0.00000000 0.00000000
44 0.00000000 0.00000000 -0.62736174 1.23488894 -3.60901927
45 0.00000000 0.00000000 -3.26942083 -0.19435434 -1.01342412
46 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
47 -0.01505158 0.31432094 0.00000000 0.00000000 0.00000000
48 0.00000000 0.00000000 -3.26942084 -0.19435434 -1.01342412
49 0.31432094 0.01505158 0.00000000 0.00000000 0.00000000
50 0.00000000 0.00000000 -1.35315845 0.11233120 -1.85603302
---------------------------------------
Kohn-Sham orbital energies
---------------------------------------
1
1 -0.52260066
2 -0.05456603
3 -0.02280710
4 0.03926564
5 0.04996017
6 0.04996020
7 0.14386998
8 0.18006682
9 0.18006683
10 0.20513086
11 0.25312261
12 0.36613246
13 0.56594657
14 0.56594673
15 0.60848096
16 0.62039578
17 0.62039581
18 0.67932812
19 0.67932813
20 0.75572890
21 0.81788186
22 0.84732729
23 0.84732757
24 0.85731698
25 0.85731701
26 1.01493711
27 1.48780375
28 1.61675477
29 1.61675477
30 2.01226337
31 2.49066832
32 2.65306114
33 3.07795958
34 3.07795960
35 3.12487601
36 3.12487725
37 3.75459407
38 3.92767428
39 3.92767638
40 3.93492923
41 3.93492924
42 4.02856476
43 4.02856478
44 4.66464571
45 5.04913906
46 5.22916802
47 5.22916803
48 5.24950052
49 5.47051250
50 9.37734351
-------------------------------------------------
ENSEMBLE ENERGIES
-------------------------------------------------
Ensemble energy: -0.9306904560 au
GIC Ensemble energy: -0.8174603431 au
-------------------------------------------------
-------------------------------------------------
INDIVIDUAL KINETIC ENERGIES
-------------------------------------------------
Kinetic energy state 1: 1.2601524755 au
Kinetic energy state 2: 0.5330259976 au
-------------------------------------------------
-------------------------------------------------
INDIVIDUAL POTENTIAL ENERGIES
-------------------------------------------------
Potential energy state 1: -3.7976982975 au
Potential energy state 2: -1.5067370418 au
-------------------------------------------------
-------------------------------------------------
INDIVIDUAL HARTREE ENERGIES
-------------------------------------------------
Hartree energy state 1: 1.3928434439 au
Hartree energy state 2: 0.5023312072 au
-------------------------------------------------
-------------------------------------------------
INDIVIDUAL EXCHANGE ENERGIES
-------------------------------------------------
Exchange energy state 1: -0.6376221426 au
Exchange energy state 2: -0.1505953455 au
-------------------------------------------------
-------------------------------------------------
INDIVIDUAL CORRELATION ENERGIES
-------------------------------------------------
Correlation energy state 1: -0.0771603694 au
Correlation energy state 2: -0.0457321343 au
-------------------------------------------------
-------------------------------------------------
ENSEMBLE DERIVATIVE CONTRIBUTIONS
-------------------------------------------------
x ensemble derivative state 1: 0.0403842216 au
c ensemble derivative state 1: -0.0020170296 au
xc ensemble derivative state 1: 0.0383671920 au
x ensemble derivative state 2: -0.1064674934 au
c ensemble derivative state 2: 0.0053176235 au
xc ensemble derivative state 2: -0.1011498699 au
-------------------------------------------------
-------------------------------------------------
INDIVIDUAL AND EXCITATION ENERGIES
-------------------------------------------------
Individual energy state 1: -1.1068319837 au
Individual energy state 2: -0.0545714723 au
-------------------------------------------------
Excitation energy 1 -> 2: 1.0522605115 au
x energy contribution : 0.4870267971 au
c energy contribution : 0.0314282352 au
xc energy contribution : 0.5184550323 au
x ensemble derivative : -0.1468517150 au
c ensemble derivative : 0.0073346531 au
xc ensemble derivative : -0.1395170619 au
-------------------------------------------------
Excitation energy 1 -> 2: 28.6334669711 eV
x energy contribution : 13.2526741784 eV
c energy contribution : 0.8552058391 eV
xc energy contribution : 14.1078800175 eV
x ensemble derivative : -3.9960387046 eV
c ensemble derivative : 0.1995860779 eV
xc ensemble derivative : -3.7964526267 eV
-------------------------------------------------
Total CPU time for GOC-RKS = 103.759 seconds
Reference in New Issue Copy Permalink