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136c05746b
FarDFT/Data/H2_aug-cc-pvtz_RMFL20_RMFL20_0.075.out
Pierre-Francois Loos 136c05746b data
2020-03-30 09:38:23 +02:00

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******************************************
* 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 0.92500000
2 0.07500000
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 0.019177 seconds
1
2
3
4
7
10
13
19
25
26
27
28
29
32
35
38
44
Computed ERIs in 0.983857 seconds
Scaling integrals by 1.0000000000000000
Total CPU time for reading integrals = 0.481 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 | 16.6513046634 | -0.7939001645 | -0.0988147560 | 0.051655 | 2.000018 |
| 2 | -1.0844300179 | -0.5285878317 | -0.0845327382 | 0.026049 | 2.000000 |
| 3 | -1.0857166071 | -0.5360879749 | -0.0852109405 | 0.014691 | 2.000000 |
| 4 | -1.0860926465 | -0.5392598137 | -0.0855629832 | 0.002286 | 2.000000 |
| 5 | -1.0861054209 | -0.5406880680 | -0.0856909738 | 0.000026 | 2.000000 |
| 6 | -1.0861054283 | -0.5406865553 | -0.0856917866 | 0.000002 | 2.000000 |
------------------------------------------------------------------------------------------
-------------------------------------------------
Summary
-------------------------------------------------
One-electron energy: -2.3827267592 au
Kinetic energy: 1.0888903447 au
Potential energy: -3.4716171039 au
-------------------------------------------------
Two-electron energy: 0.5823356166 au
Coulomb energy: 1.2087139584 au
Exchange energy: -0.5406865553 au
Correlation energy: -0.0856917866 au
-------------------------------------------------
Electronic energy: -1.8003911426 au
Nuclear repulsion: 0.7142857143 au
Kohn-Sham energy: -1.0861054283 au
-------------------------------------------------
KS HOMO energy: -11.495419 eV
KS LUMO energy: -0.509229 eV
KS HOMO-LUMO gap: 10.986190 eV
-------------------------------------------------
-----------------------------------------
Kohn-Sham orbital coefficients
-----------------------------------------
1 2 3 4 5
1 -0.82955846 -0.25081842 0.13932237 0.25040691 0.00000000
2 -0.28147205 -0.20658298 0.02336512 -0.71332364 0.00000000
3 -0.11823768 1.00330335 0.48065442 -5.39579583 0.00000000
4 -0.00339438 -3.28153967 -0.67741078 -4.98981286 0.00000000
5 0.00000000 0.00000000 0.00000000 0.00000000 -0.00112546
6 0.00000000 0.00000000 0.00000000 0.00000000 0.01949720
7 -0.01151521 0.00755661 0.00550604 -0.01116243 0.00000000
8 0.00000000 0.00000000 0.00000000 0.00000000 -0.00043146
9 0.00000000 0.00000000 0.00000000 0.00000000 0.00747454
10 -0.01338693 0.03109648 0.00429052 -0.32378792 0.00000000
11 0.00000000 0.00000000 0.00000000 0.00000000 -0.02908170
12 0.00000000 0.00000000 0.00000000 0.00000000 0.50380259
13 -0.00114749 0.34817981 0.07226600 -1.97106145 0.00000000
14 -0.00005089 -0.00145176 -0.01056087 -0.00914173 0.00000000
15 0.00000000 0.00000000 -0.00000000 -0.00000000 0.00000000
16 0.00000000 0.00000000 0.00000000 0.00000000 -0.00012239
17 -0.00005097 -0.00145178 -0.01056085 -0.00914169 0.00000000
18 0.00000000 0.00000000 0.00000000 0.00000000 0.00212033
19 -0.00120645 -0.00040380 -0.01118510 -0.02295931 0.00000000
20 -0.00487190 -0.03793632 -0.08398419 -0.10460726 0.00000000
21 0.00000001 0.00000001 0.00000000 -0.00000001 0.00000000
22 0.00000000 0.00000000 0.00000000 0.00000000 0.00016791
23 -0.00487197 -0.03793645 -0.08398425 -0.10460714 0.00000000
24 0.00000000 0.00000000 0.00000000 0.00000000 -0.00290887
25 -0.00474867 -0.03337369 -0.08382621 -0.26236524 0.00000000
26 -0.82955846 0.25081842 0.13932237 -0.25040691 0.00000000
27 -0.28147205 0.20658298 0.02336512 0.71332364 0.00000000
28 -0.11823768 -1.00330335 0.48065442 5.39579583 0.00000000
29 -0.00339438 3.28153967 -0.67741078 4.98981286 0.00000000
30 0.00000000 0.00000000 0.00000000 0.00000000 -0.00112546
31 0.00000000 0.00000000 0.00000000 0.00000000 0.01949720
32 0.01151521 0.00755661 -0.00550604 -0.01116243 0.00000000
33 0.00000000 0.00000000 0.00000000 0.00000000 -0.00043146
34 0.00000000 0.00000000 0.00000000 0.00000000 0.00747454
35 0.01338693 0.03109648 -0.00429052 -0.32378792 0.00000000
36 0.00000000 0.00000000 0.00000000 0.00000000 -0.02908170
37 0.00000000 0.00000000 0.00000000 0.00000000 0.50380259
38 0.00114749 0.34817981 -0.07226600 -1.97106145 0.00000000
39 -0.00005089 0.00145176 -0.01056087 0.00914173 0.00000000
40 0.00000000 -0.00000000 -0.00000000 0.00000000 0.00000000
41 0.00000000 0.00000000 0.00000000 0.00000000 0.00012239
42 -0.00005097 0.00145178 -0.01056085 0.00914169 0.00000000
43 0.00000000 0.00000000 0.00000000 0.00000000 -0.00212033
44 -0.00120645 0.00040380 -0.01118510 0.02295931 0.00000000
45 -0.00487190 0.03793632 -0.08398419 0.10460726 0.00000000
46 0.00000001 -0.00000001 0.00000000 0.00000001 0.00000000
47 0.00000000 0.00000000 0.00000000 0.00000000 -0.00016791
48 -0.00487197 0.03793645 -0.08398425 0.10460714 0.00000000
49 0.00000000 0.00000000 0.00000000 0.00000000 0.00290887
50 -0.00474867 0.03337369 -0.08382621 0.26236524 0.00000000
6 7 8 9 10
1 0.00000000 0.52826695 0.00000000 0.00000000 0.61014192
2 0.00000000 0.22556699 0.00000000 0.00000000 1.00086124
3 0.00000000 -2.02681612 0.00000000 0.00000000 -1.69432021
4 0.00000000 0.66773605 0.00000000 0.00000000 0.22826136
5 -0.01949718 0.00000000 -0.00079414 -0.01360025 0.00000000
6 -0.00112546 0.00000000 0.01360024 -0.00079414 0.00000000
7 0.00000000 -0.00512194 0.00000000 0.00000000 0.00579834
8 -0.00747455 0.00000000 0.01998272 0.34221865 0.00000000
9 -0.00043146 0.00000000 -0.34221868 0.01998272 0.00000000
10 0.00000000 0.17680257 0.00000000 0.00000000 -0.07242022
11 -0.50380261 0.00000000 0.17378243 2.97615095 0.00000000
12 -0.02908170 0.00000000 -2.97615092 0.17378243 0.00000000
13 0.00000000 1.44561771 0.00000000 0.00000000 -2.00336831
14 0.00000000 0.03225461 0.00000000 0.00000000 0.04719034
15 0.00000000 -0.00000000 0.00000000 0.00000000 -0.00000000
16 -0.00212033 0.00000000 -0.00000684 -0.00011709 0.00000000
17 0.00000000 0.03225465 0.00000000 0.00000000 0.04719039
18 -0.00012240 0.00000000 0.00011708 -0.00000684 0.00000000
19 0.00000000 0.03867679 0.00000000 0.00000000 0.06152711
20 0.00000000 0.23760295 0.00000000 0.00000000 0.55470925
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000002
22 0.00290902 0.00000000 0.02078360 0.35593435 0.00000000
23 0.00000000 0.23760289 0.00000000 0.00000000 0.55470896
24 0.00016792 0.00000000 -0.35593435 0.02078360 0.00000000
25 0.00000000 0.59849635 0.00000000 0.00000000 0.23374076
26 0.00000000 0.52826695 0.00000000 0.00000000 0.61014192
27 0.00000000 0.22556699 0.00000000 0.00000000 1.00086124
28 0.00000000 -2.02681613 0.00000000 0.00000000 -1.69432021
29 0.00000000 0.66773605 0.00000000 0.00000000 0.22826136
30 -0.01949718 0.00000000 0.00079414 0.01360025 0.00000000
31 -0.00112546 0.00000000 -0.01360024 0.00079414 0.00000000
32 0.00000000 0.00512194 0.00000000 0.00000000 -0.00579834
33 -0.00747455 0.00000000 -0.01998272 -0.34221865 0.00000000
34 -0.00043146 0.00000000 0.34221868 -0.01998272 0.00000000
35 0.00000000 -0.17680257 0.00000000 0.00000000 0.07242022
36 -0.50380261 0.00000000 -0.17378243 -2.97615095 0.00000000
37 -0.02908170 0.00000000 2.97615092 -0.17378243 0.00000000
38 0.00000000 -1.44561771 0.00000000 0.00000000 2.00336831
39 0.00000000 0.03225461 0.00000000 0.00000000 0.04719034
40 0.00000000 -0.00000000 0.00000000 0.00000000 -0.00000000
41 0.00212033 0.00000000 -0.00000684 -0.00011709 0.00000000
42 0.00000000 0.03225465 0.00000000 0.00000000 0.04719039
43 0.00012240 0.00000000 0.00011708 -0.00000684 0.00000000
44 0.00000000 0.03867679 0.00000000 0.00000000 0.06152711
45 0.00000000 0.23760295 0.00000000 0.00000000 0.55470925
46 0.00000000 0.00000000 0.00000000 0.00000000 0.00000002
47 -0.00290902 0.00000000 0.02078360 0.35593435 0.00000000
48 0.00000000 0.23760289 0.00000000 0.00000000 0.55470896
49 -0.00016792 0.00000000 -0.35593435 0.02078360 0.00000000
50 0.00000000 0.59849635 0.00000000 0.00000000 0.23374076
11 12 13 14 15
1 -0.40378213 -0.89339973 0.00000028 -0.00000001 -0.06174155
2 -3.10789983 -2.91879727 0.00000088 -0.00000002 0.71791394
3 -71.46245581 76.41410449 -0.00000114 0.00000003 2.04163328
4 -3.36863743 -0.89593021 0.00000004 -0.00000000 -0.36052374
5 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
6 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
7 -0.00993869 0.04081092 0.00000002 -0.00000000 0.06737492
8 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
9 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
10 -1.48000105 0.55219443 -0.00000016 0.00000000 -0.38317274
11 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
12 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
13 -16.85208356 15.67262285 -0.00000199 0.00000004 -1.79447281
14 0.02067772 -0.08336754 0.03028935 0.00287155 -0.06465394
15 0.00000000 0.00000000 0.00331578 -0.03497502 -0.00000000
16 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
17 0.02067768 -0.08336760 -0.03028921 -0.00287156 -0.06465389
18 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
19 -0.05175970 -0.03620536 0.00000008 -0.00000000 -0.07971573
20 0.67603472 -2.01975952 -0.46781180 -0.04435067 -0.33933111
21 0.00000001 -0.00000002 -0.05121172 0.54018337 0.00000002
22 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
23 0.67603457 -2.01975921 0.46781326 0.04435063 -0.33933150
24 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
25 -0.22438302 -1.64154542 -0.00000049 0.00000000 -1.91213342
26 0.40378213 0.89339973 0.00000028 -0.00000001 -0.06174155
27 3.10789983 2.91879727 0.00000088 -0.00000002 0.71791394
28 71.46245581 -76.41410449 -0.00000114 0.00000003 2.04163328
29 3.36863743 0.89593021 0.00000004 -0.00000000 -0.36052374
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
31 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
32 -0.00993869 0.04081092 -0.00000002 0.00000000 -0.06737492
33 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
34 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
35 -1.48000105 0.55219443 0.00000016 -0.00000000 0.38317274
36 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
37 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
38 -16.85208356 15.67262285 0.00000199 -0.00000004 1.79447281
39 -0.02067772 0.08336754 0.03028935 0.00287155 -0.06465394
40 -0.00000000 -0.00000000 0.00331578 -0.03497502 -0.00000000
41 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
42 -0.02067768 0.08336760 -0.03028921 -0.00287156 -0.06465389
43 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
44 0.05175970 0.03620536 0.00000008 -0.00000000 -0.07971573
45 -0.67603472 2.01975952 -0.46781180 -0.04435067 -0.33933111
46 -0.00000001 0.00000002 -0.05121172 0.54018337 0.00000002
47 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
48 -0.67603457 2.01975921 0.46781326 0.04435063 -0.33933150
49 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
50 0.22438302 1.64154542 -0.00000049 0.00000000 -1.91213342
16 17 18 19 20
1 0.00000000 0.00000000 0.00000000 0.00000000 -0.33275585
2 0.00000000 0.00000000 0.00000000 0.00000000 -0.79266841
3 0.00000000 0.00000000 0.00000000 0.00000000 2.65627435
4 0.00000000 0.00000000 0.00000000 0.00000000 -0.22652935
5 -0.00181557 0.03198325 -0.00374110 -0.06225078 0.00000000
6 0.03198323 0.00181557 0.06225080 -0.00374110 0.00000000
7 0.00000000 0.00000000 0.00000000 0.00000000 0.00118994
8 0.03627284 -0.63898424 0.05736413 0.95452126 0.00000000
9 -0.63898425 -0.03627283 -0.95452104 0.05736414 0.00000000
10 0.00000000 0.00000000 0.00000000 0.00000000 0.14100382
11 -0.02287221 0.40291801 0.16737566 2.78507854 0.00000000
12 0.40291806 0.02287221 -2.78507847 0.16737566 0.00000000
13 0.00000000 0.00000000 0.00000000 0.00000000 1.55368184
14 0.00000000 0.00000000 0.00000000 0.00000000 -0.13533811
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
16 -0.00054678 0.00963219 0.00088786 0.01477371 0.00000000
17 0.00000000 0.00000000 0.00000000 0.00000000 -0.13533813
18 0.00963217 0.00054678 -0.01477370 0.00088786 0.00000000
19 0.00000000 0.00000000 0.00000000 0.00000000 -0.14895254
20 0.00000000 0.00000000 0.00000000 0.00000000 -1.37868829
21 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000003
22 0.00949338 -0.16723594 0.08364888 1.39189121 0.00000000
23 0.00000000 0.00000000 0.00000000 0.00000000 -1.37868783
24 -0.16723588 -0.00949338 -1.39189110 0.08364888 0.00000000
25 0.00000000 0.00000000 0.00000000 0.00000000 -0.24218979
26 0.00000000 0.00000000 0.00000000 0.00000000 -0.33275585
27 0.00000000 0.00000000 0.00000000 0.00000000 -0.79266841
28 0.00000000 0.00000000 0.00000000 0.00000000 2.65627435
29 0.00000000 0.00000000 0.00000000 0.00000000 -0.22652935
30 -0.00181557 0.03198325 0.00374110 0.06225078 0.00000000
31 0.03198323 0.00181557 -0.06225080 0.00374110 0.00000000
32 0.00000000 0.00000000 0.00000000 0.00000000 -0.00118994
33 0.03627284 -0.63898424 -0.05736413 -0.95452126 0.00000000
34 -0.63898425 -0.03627283 0.95452104 -0.05736414 0.00000000
35 0.00000000 0.00000000 0.00000000 0.00000000 -0.14100382
36 -0.02287221 0.40291801 -0.16737566 -2.78507854 0.00000000
37 0.40291806 0.02287221 2.78507847 -0.16737566 0.00000000
38 0.00000000 0.00000000 0.00000000 0.00000000 -1.55368184
39 0.00000000 0.00000000 0.00000000 0.00000000 -0.13533811
40 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
41 0.00054678 -0.00963219 0.00088786 0.01477371 0.00000000
42 0.00000000 0.00000000 0.00000000 0.00000000 -0.13533813
43 -0.00963217 -0.00054678 -0.01477370 0.00088786 0.00000000
44 0.00000000 0.00000000 0.00000000 0.00000000 -0.14895254
45 0.00000000 0.00000000 0.00000000 0.00000000 -1.37868829
46 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000003
47 -0.00949338 0.16723594 0.08364888 1.39189121 0.00000000
48 0.00000000 0.00000000 0.00000000 0.00000000 -1.37868783
49 0.16723588 0.00949338 -1.39189110 0.08364888 0.00000000
50 0.00000000 0.00000000 0.00000000 0.00000000 -0.24218979
21 22 23 24 25
1 -0.23107992 -0.00000027 -0.00000002 0.00000000 0.00000000
2 10.35045525 0.00002565 0.00000245 0.00000000 0.00000000
3 39.32598989 0.00005861 0.00000543 0.00000000 0.00000000
4 1.96485539 0.00000542 0.00000052 0.00000000 0.00000000
5 0.00000000 0.00000000 0.00000000 0.00263510 -0.04372338
6 0.00000000 0.00000000 0.00000000 -0.04372335 -0.00263510
7 0.05573761 0.00000011 0.00000001 0.00000000 0.00000000
8 0.00000000 0.00000000 0.00000000 -0.03617224 0.60019332
9 0.00000000 0.00000000 0.00000000 0.60019328 0.03617224
10 4.16453636 0.00000960 0.00000091 0.00000000 0.00000000
11 0.00000000 0.00000000 0.00000000 0.01046383 -0.17362280
12 0.00000000 0.00000000 0.00000000 -0.17362272 -0.01046384
13 9.78191550 0.00001665 0.00000156 0.00000000 0.00000000
14 -0.00960185 0.04331381 -0.00073534 0.00000000 0.00000000
15 -0.00000001 0.00084911 0.05001429 0.00000000 0.00000000
16 0.00000000 0.00000000 0.00000000 -0.00197858 0.03282994
17 -0.00960168 -0.04331359 0.00073536 0.00000000 0.00000000
18 0.00000000 0.00000000 0.00000000 0.03282994 0.00197858
19 0.19433524 0.00000056 0.00000005 0.00000000 0.00000000
20 -0.44246207 -1.34653593 0.02286066 0.00000000 0.00000000
21 0.00000047 -0.02639710 -1.55484690 0.00000000 0.00000000
22 0.00000000 0.00000000 0.00000000 0.07003710 -1.16210105
23 -0.44246927 1.34653796 -0.02286045 0.00000000 0.00000000
24 0.00000000 0.00000000 0.00000000 -1.16210106 -0.07003710
25 2.36482049 0.00000717 0.00000069 0.00000000 0.00000000
26 0.23107992 0.00000027 0.00000002 0.00000000 0.00000000
27 -10.35045525 -0.00002565 -0.00000245 0.00000000 0.00000000
28 -39.32598989 -0.00005861 -0.00000543 0.00000000 0.00000000
29 -1.96485539 -0.00000542 -0.00000052 0.00000000 0.00000000
30 0.00000000 0.00000000 0.00000000 0.00263510 -0.04372338
31 0.00000000 0.00000000 0.00000000 -0.04372335 -0.00263510
32 0.05573761 0.00000011 0.00000001 0.00000000 0.00000000
33 0.00000000 0.00000000 0.00000000 -0.03617224 0.60019332
34 0.00000000 0.00000000 0.00000000 0.60019328 0.03617224
35 4.16453636 0.00000960 0.00000091 0.00000000 0.00000000
36 0.00000000 0.00000000 0.00000000 0.01046383 -0.17362280
37 0.00000000 0.00000000 0.00000000 -0.17362272 -0.01046384
38 9.78191550 0.00001665 0.00000156 0.00000000 0.00000000
39 0.00960185 -0.04331381 0.00073534 0.00000000 0.00000000
40 0.00000001 -0.00084911 -0.05001429 0.00000000 0.00000000
41 0.00000000 0.00000000 0.00000000 0.00197858 -0.03282994
42 0.00960168 0.04331359 -0.00073536 0.00000000 0.00000000
43 0.00000000 0.00000000 0.00000000 -0.03282994 -0.00197858
44 -0.19433524 -0.00000056 -0.00000005 0.00000000 0.00000000
45 0.44246207 1.34653593 -0.02286066 0.00000000 0.00000000
46 -0.00000047 0.02639710 1.55484690 0.00000000 0.00000000
47 0.00000000 0.00000000 0.00000000 -0.07003710 1.16210105
48 0.44246927 -1.34653796 0.02286045 0.00000000 0.00000000
49 0.00000000 0.00000000 0.00000000 1.16210106 0.07003710
50 -2.36482049 -0.00000717 -0.00000069 0.00000000 0.00000000
26 27 28 29 30
1 -0.25797994 0.44363401 0.00000000 0.00000000 1.24432194
2 5.37461797 -2.18155281 0.00000000 0.00000000 29.25129631
3 71.17015406 -1.18810063 0.00000000 0.00000000 37.79269990
4 -0.29558190 0.18094671 0.00000000 0.00000000 1.03828974
5 0.00000000 0.00000000 0.00438426 -0.07664173 0.00000000
6 0.00000000 0.00000000 -0.07664167 -0.00438427 0.00000000
7 0.07320527 -0.08560724 0.00000000 0.00000000 0.09524624
8 0.00000000 0.00000000 -0.21230189 3.71126633 0.00000000
9 0.00000000 0.00000000 3.71126632 0.21230189 0.00000000
10 3.35819663 2.21133580 0.00000000 0.00000000 13.53200799
11 0.00000000 0.00000000 -0.11145077 1.94827968 0.00000000
12 0.00000000 0.00000000 1.94827980 0.11145076 0.00000000
13 14.45975384 1.46319550 0.00000000 0.00000000 8.71360895
14 -0.19638983 0.05210691 0.00000000 0.00000000 -0.06207023
15 -0.00000000 -0.00000000 0.00000000 0.00000000 -0.00000001
16 0.00000000 0.00000000 -0.00489782 0.08561921 0.00000000
17 -0.19638982 0.05210694 0.00000000 0.00000000 -0.06207011
18 0.00000000 0.00000000 0.08561924 0.00489782 0.00000000
19 0.00282885 0.12522608 0.00000000 0.00000000 0.39014963
20 -3.90267998 0.16850350 0.00000000 0.00000000 -1.94102350
21 -0.00000009 0.00000000 0.00000000 0.00000000 0.00000001
22 0.00000000 0.00000000 -0.10498094 1.83518007 0.00000000
23 -3.90267870 0.16850347 0.00000000 0.00000000 -1.94102363
24 0.00000000 0.00000000 1.83518013 0.10498093 0.00000000
25 -1.13621436 2.43076658 0.00000000 0.00000000 1.96234453
26 0.25797994 0.44363401 0.00000000 0.00000000 -1.24432194
27 -5.37461797 -2.18155281 0.00000000 0.00000000 -29.25129631
28 -71.17015406 -1.18810063 0.00000000 0.00000000 -37.79269990
29 0.29558190 0.18094671 0.00000000 0.00000000 -1.03828974
30 0.00000000 0.00000000 -0.00438426 0.07664173 0.00000000
31 0.00000000 0.00000000 0.07664167 0.00438427 0.00000000
32 0.07320527 0.08560724 0.00000000 0.00000000 0.09524624
33 0.00000000 0.00000000 0.21230189 -3.71126633 0.00000000
34 0.00000000 0.00000000 -3.71126632 -0.21230189 0.00000000
35 3.35819663 -2.21133580 0.00000000 0.00000000 13.53200799
36 0.00000000 0.00000000 0.11145077 -1.94827968 0.00000000
37 0.00000000 0.00000000 -1.94827980 -0.11145076 0.00000000
38 14.45975384 -1.46319550 0.00000000 0.00000000 8.71360895
39 0.19638983 0.05210691 0.00000000 0.00000000 0.06207023
40 0.00000000 -0.00000000 0.00000000 0.00000000 0.00000001
41 0.00000000 0.00000000 -0.00489782 0.08561921 0.00000000
42 0.19638982 0.05210694 0.00000000 0.00000000 0.06207011
43 0.00000000 0.00000000 0.08561924 0.00489782 0.00000000
44 -0.00282885 0.12522608 0.00000000 0.00000000 -0.39014963
45 3.90267998 0.16850350 0.00000000 0.00000000 1.94102350
46 0.00000009 0.00000000 0.00000000 0.00000000 -0.00000001
47 0.00000000 0.00000000 -0.10498094 1.83518007 0.00000000
48 3.90267870 0.16850347 0.00000000 0.00000000 1.94102363
49 0.00000000 0.00000000 1.83518013 0.10498093 0.00000000
50 1.13621436 2.43076658 0.00000000 0.00000000 -1.96234453
31 32 33 34 35
1 -6.67822400 5.56966929 0.00000000 0.00000000 -0.00000208
2 2.24845906 -20.48648369 0.00000000 0.00000000 0.00000094
3 2.48902774 -46.53189548 0.00000000 0.00000000 0.00000076
4 -0.20474452 0.44895299 0.00000000 0.00000000 -0.00000006
5 0.00000000 0.00000000 0.03569778 -0.63226142 0.00000000
6 0.00000000 0.00000000 -0.63226145 -0.03569778 0.00000000
7 0.02046673 -0.56711024 0.00000000 0.00000000 0.00000003
8 0.00000000 0.00000000 -0.02600733 0.46062891 0.00000000
9 0.00000000 0.00000000 0.46062896 0.02600732 0.00000000
10 0.40577664 -8.87016682 0.00000000 0.00000000 0.00000015
11 0.00000000 0.00000000 0.00906479 -0.16055101 0.00000000
12 0.00000000 0.00000000 -0.16055102 -0.00906478 0.00000000
13 0.72927079 -9.08833200 0.00000000 0.00000000 0.00000018
14 -0.56580986 0.68821679 0.00000000 0.00000000 0.59137101
15 -0.00000002 0.00000000 0.00000000 0.00000000 0.00254542
16 0.00000000 0.00000000 0.01867216 -0.33071208 0.00000000
17 -0.56580956 0.68821676 0.00000000 0.00000000 -0.59137159
18 0.00000000 0.00000000 -0.33071206 -0.01867216 0.00000000
19 -0.91222915 -0.23863829 0.00000000 0.00000000 -0.00000031
20 -1.57121923 4.12099272 0.00000000 0.00000000 -0.21294902
21 0.00000001 0.00000000 0.00000000 0.00000000 -0.00091659
22 0.00000000 0.00000000 -0.00903192 0.15996897 0.00000000
23 -1.57121934 4.12099271 0.00000000 0.00000000 0.21294801
24 0.00000000 0.00000000 0.15996895 0.00903192 0.00000000
25 -0.81838565 1.40464829 0.00000000 0.00000000 -0.00000029
26 -6.67822400 -5.56966929 0.00000000 0.00000000 -0.00000208
27 2.24845906 20.48648369 0.00000000 0.00000000 0.00000094
28 2.48902774 46.53189548 0.00000000 0.00000000 0.00000076
29 -0.20474452 -0.44895299 0.00000000 0.00000000 -0.00000006
30 0.00000000 0.00000000 0.03569778 -0.63226142 0.00000000
31 0.00000000 0.00000000 -0.63226145 -0.03569778 0.00000000
32 -0.02046673 -0.56711024 0.00000000 0.00000000 -0.00000003
33 0.00000000 0.00000000 -0.02600733 0.46062891 0.00000000
34 0.00000000 0.00000000 0.46062896 0.02600732 0.00000000
35 -0.40577664 -8.87016682 0.00000000 0.00000000 -0.00000015
36 0.00000000 0.00000000 0.00906479 -0.16055101 0.00000000
37 0.00000000 0.00000000 -0.16055102 -0.00906478 0.00000000
38 -0.72927079 -9.08833200 0.00000000 0.00000000 -0.00000018
39 -0.56580986 -0.68821679 0.00000000 0.00000000 0.59137101
40 -0.00000002 -0.00000000 0.00000000 0.00000000 0.00254542
41 0.00000000 0.00000000 -0.01867216 0.33071208 0.00000000
42 -0.56580956 -0.68821676 0.00000000 0.00000000 -0.59137159
43 0.00000000 0.00000000 0.33071206 0.01867216 0.00000000
44 -0.91222915 0.23863829 0.00000000 0.00000000 -0.00000031
45 -1.57121923 -4.12099272 0.00000000 0.00000000 -0.21294902
46 0.00000001 -0.00000000 0.00000000 0.00000000 -0.00091659
47 0.00000000 0.00000000 0.00903192 -0.15996897 0.00000000
48 -1.57121934 -4.12099271 0.00000000 0.00000000 0.21294801
49 0.00000000 0.00000000 -0.15996895 -0.00903192 0.00000000
50 -0.81838565 -1.40464829 0.00000000 0.00000000 -0.00000029
36 37 38 39 40
1 0.00000023 0.12736432 -0.00000039 0.00000004 0.00000000
2 -0.00000010 1.80889973 -0.00000930 0.00000102 0.00000000
3 -0.00000008 0.58522720 -0.00001052 0.00000116 0.00000000
4 0.00000001 -0.08105069 -0.00000013 0.00000001 0.00000000
5 0.00000000 0.00000000 0.00000000 0.00000000 0.03950212
6 0.00000000 0.00000000 0.00000000 0.00000000 -0.69065115
7 -0.00000000 1.00377399 0.00000000 -0.00000000 0.00000000
8 0.00000000 0.00000000 0.00000000 0.00000000 -0.02696308
9 0.00000000 0.00000000 0.00000000 0.00000000 0.47141986
10 -0.00000002 -2.15574144 -0.00000420 0.00000046 0.00000000
11 0.00000000 0.00000000 0.00000000 0.00000000 0.00641241
12 0.00000000 0.00000000 0.00000000 0.00000000 -0.11211394
13 -0.00000002 -0.72068321 -0.00000227 0.00000025 0.00000000
14 0.00220443 -0.04428756 -0.82001940 -0.00244309 0.00000000
15 -0.68285676 -0.00000000 -0.00282100 0.94687716 0.00000000
16 0.00000000 0.00000000 0.00000000 0.00000000 -0.03507228
17 -0.00220437 -0.04428751 0.82001995 0.00244303 0.00000000
18 0.00000000 0.00000000 0.00000000 0.00000000 0.61320042
19 0.00000003 -0.52753835 -0.00000026 0.00000003 0.00000000
20 -0.00079373 -0.11055581 0.45781231 0.00136385 0.00000000
21 0.24589178 0.00000000 0.00157495 -0.52863528 0.00000000
22 0.00000000 0.00000000 0.00000000 0.00000000 0.02103962
23 0.00079384 -0.11055582 -0.45781068 -0.00136403 0.00000000
24 0.00000000 0.00000000 0.00000000 0.00000000 -0.36785467
25 0.00000003 -1.53700347 -0.00000021 0.00000002 0.00000000
26 0.00000023 0.12736432 0.00000039 -0.00000004 0.00000000
27 -0.00000010 1.80889973 0.00000930 -0.00000102 0.00000000
28 -0.00000008 0.58522720 0.00001052 -0.00000116 0.00000000
29 0.00000001 -0.08105069 0.00000013 -0.00000001 0.00000000
30 0.00000000 0.00000000 0.00000000 0.00000000 0.03950212
31 0.00000000 0.00000000 0.00000000 0.00000000 -0.69065115
32 0.00000000 -1.00377399 0.00000000 -0.00000000 0.00000000
33 0.00000000 0.00000000 0.00000000 0.00000000 -0.02696308
34 0.00000000 0.00000000 0.00000000 0.00000000 0.47141986
35 0.00000002 2.15574144 -0.00000420 0.00000046 0.00000000
36 0.00000000 0.00000000 0.00000000 0.00000000 0.00641241
37 0.00000000 0.00000000 0.00000000 0.00000000 -0.11211394
38 0.00000002 0.72068321 -0.00000227 0.00000025 0.00000000
39 0.00220443 -0.04428756 0.82001940 0.00244309 0.00000000
40 -0.68285676 -0.00000000 0.00282100 -0.94687716 0.00000000
41 0.00000000 0.00000000 0.00000000 0.00000000 0.03507228
42 -0.00220437 -0.04428751 -0.82001995 -0.00244303 0.00000000
43 0.00000000 0.00000000 0.00000000 0.00000000 -0.61320042
44 0.00000003 -0.52753835 0.00000026 -0.00000003 0.00000000
45 -0.00079373 -0.11055581 -0.45781231 -0.00136385 0.00000000
46 0.24589178 0.00000000 -0.00157495 0.52863528 0.00000000
47 0.00000000 0.00000000 0.00000000 0.00000000 -0.02103962
48 0.00079384 -0.11055582 0.45781068 0.00136403 0.00000000
49 0.00000000 0.00000000 0.00000000 0.00000000 0.36785467
50 0.00000003 -1.53700347 0.00000021 -0.00000002 0.00000000
41 42 43 44 45
1 0.00000000 0.00000000 0.00000000 -4.01555129 -4.86842090
2 0.00000000 0.00000000 0.00000000 -20.00027365 3.94500819
3 0.00000000 0.00000000 0.00000000 -10.53382854 1.97403072
4 0.00000000 0.00000000 0.00000000 -0.73604483 -0.16140326
5 -0.69065117 0.03340301 -0.58557988 0.00000000 0.00000000
6 -0.03950212 -0.58557993 -0.03340301 0.00000000 0.00000000
7 0.00000000 0.00000000 0.00000000 0.25292586 -0.10265678
8 0.47141987 -0.18481456 3.23993819 0.00000000 0.00000000
9 0.02696308 3.23993826 0.18481455 0.00000000 0.00000000
10 0.00000000 0.00000000 0.00000000 -9.96615021 0.69422695
11 -0.11211395 -0.04168384 0.73074914 0.00000000 0.00000000
12 -0.00641241 0.73074917 0.04168384 0.00000000 0.00000000
13 0.00000000 0.00000000 0.00000000 -2.85307816 0.37325490
14 0.00000000 0.00000000 0.00000000 0.01204476 -1.77910664
15 0.00000000 0.00000000 0.00000000 0.00000002 -0.00000001
16 0.61320041 -0.05862837 1.02779948 0.00000000 0.00000000
17 0.00000000 0.00000000 0.00000000 0.01204441 -1.77910655
18 0.03507228 1.02779943 0.05862837 0.00000000 0.00000000
19 0.00000000 0.00000000 0.00000000 -1.65707131 -1.20822333
20 0.00000000 0.00000000 0.00000000 0.26638288 -1.38113726
21 0.00000000 0.00000000 0.00000000 -0.00000001 0.00000000
22 -0.36785465 -0.05731089 1.00470308 0.00000000 0.00000000
23 0.00000000 0.00000000 0.00000000 0.26638309 -1.38113729
24 -0.02103962 1.00470312 0.05731089 0.00000000 0.00000000
25 0.00000000 0.00000000 0.00000000 -1.75372089 -0.88183682
26 0.00000000 0.00000000 0.00000000 4.01555129 -4.86842090
27 0.00000000 0.00000000 0.00000000 20.00027365 3.94500819
28 0.00000000 0.00000000 0.00000000 10.53382854 1.97403072
29 0.00000000 0.00000000 0.00000000 0.73604483 -0.16140326
30 -0.69065117 -0.03340301 0.58557988 0.00000000 0.00000000
31 -0.03950212 0.58557993 0.03340301 0.00000000 0.00000000
32 0.00000000 0.00000000 0.00000000 0.25292586 0.10265678
33 0.47141987 0.18481456 -3.23993819 0.00000000 0.00000000
34 0.02696308 -3.23993826 -0.18481455 0.00000000 0.00000000
35 0.00000000 0.00000000 0.00000000 -9.96615021 -0.69422695
36 -0.11211395 0.04168384 -0.73074914 0.00000000 0.00000000
37 -0.00641241 -0.73074917 -0.04168384 0.00000000 0.00000000
38 0.00000000 0.00000000 0.00000000 -2.85307816 -0.37325490
39 0.00000000 0.00000000 0.00000000 -0.01204476 -1.77910664
40 0.00000000 0.00000000 0.00000000 -0.00000002 -0.00000001
41 -0.61320041 -0.05862837 1.02779948 0.00000000 0.00000000
42 0.00000000 0.00000000 0.00000000 -0.01204441 -1.77910655
43 -0.03507228 1.02779943 0.05862837 0.00000000 0.00000000
44 0.00000000 0.00000000 0.00000000 1.65707131 -1.20822333
45 0.00000000 0.00000000 0.00000000 -0.26638288 -1.38113726
46 0.00000000 0.00000000 0.00000000 0.00000001 0.00000000
47 0.36785465 -0.05731089 1.00470308 0.00000000 0.00000000
48 0.00000000 0.00000000 0.00000000 -0.26638309 -1.38113729
49 0.02103962 1.00470312 0.05731089 0.00000000 0.00000000
50 0.00000000 0.00000000 0.00000000 1.75372089 -0.88183682
46 47 48 49 50
1 0.00000000 0.00000000 2.63548084 -5.78264334 14.46541600
2 0.00000000 0.00000000 -18.62418720 0.13363672 9.69482054
3 0.00000000 0.00000000 -30.74003957 0.26588403 -4.22521431
4 0.00000000 0.00000000 0.36022678 -0.03340048 0.64561603
5 0.06341551 1.12793755 0.00000000 0.00000000 0.00000000
6 -1.12793753 0.06341551 0.00000000 0.00000000 0.00000000
7 0.00000000 0.00000000 -0.38110269 -0.17235490 3.00905720
8 -0.00768607 -0.13670800 0.00000000 0.00000000 0.00000000
9 0.13670800 -0.00768607 0.00000000 0.00000000 0.00000000
10 0.00000000 0.00000000 -7.08672479 1.06752626 6.06069227
11 -0.02693720 -0.47911741 0.00000000 0.00000000 0.00000000
12 0.47911744 -0.02693720 0.00000000 0.00000000 0.00000000
13 0.00000000 0.00000000 -5.88996457 0.01039748 -0.22718527
14 0.00000000 0.00000000 1.77308410 -0.43858419 0.83417642
15 0.00000000 0.00000000 0.00000001 -0.00000000 0.00000000
16 0.07213219 1.28297645 0.00000000 0.00000000 0.00000000
17 0.00000000 0.00000000 1.77308388 -0.43858416 0.83417641
18 -1.28297649 0.07213219 0.00000000 0.00000000 0.00000000
19 0.00000000 0.00000000 0.65304786 1.25690331 3.59873347
20 0.00000000 0.00000000 3.23565431 -0.16463925 0.99873485
21 0.00000000 0.00000000 -0.00000001 0.00000000 0.00000000
22 -0.01793116 -0.31893195 0.00000000 0.00000000 0.00000000
23 0.00000000 0.00000000 3.23565440 -0.16463926 0.99873485
24 0.31893196 -0.01793116 0.00000000 0.00000000 0.00000000
25 0.00000000 0.00000000 1.35436004 0.12179671 1.84306133
26 0.00000000 0.00000000 -2.63548084 -5.78264334 -14.46541600
27 0.00000000 0.00000000 18.62418720 0.13363672 -9.69482054
28 0.00000000 0.00000000 30.74003957 0.26588403 4.22521431
29 0.00000000 0.00000000 -0.36022678 -0.03340048 -0.64561603
30 -0.06341551 -1.12793755 0.00000000 0.00000000 0.00000000
31 1.12793753 -0.06341551 0.00000000 0.00000000 0.00000000
32 0.00000000 0.00000000 -0.38110269 0.17235490 3.00905720
33 0.00768607 0.13670800 0.00000000 0.00000000 0.00000000
34 -0.13670800 0.00768607 0.00000000 0.00000000 0.00000000
35 0.00000000 0.00000000 -7.08672479 -1.06752626 6.06069227
36 0.02693720 0.47911741 0.00000000 0.00000000 0.00000000
37 -0.47911744 0.02693720 0.00000000 0.00000000 0.00000000
38 0.00000000 0.00000000 -5.88996457 -0.01039748 -0.22718527
39 0.00000000 0.00000000 -1.77308410 -0.43858419 -0.83417642
40 0.00000000 0.00000000 -0.00000001 -0.00000000 -0.00000000
41 0.07213219 1.28297645 0.00000000 0.00000000 0.00000000
42 0.00000000 0.00000000 -1.77308388 -0.43858416 -0.83417641
43 -1.28297649 0.07213219 0.00000000 0.00000000 0.00000000
44 0.00000000 0.00000000 -0.65304786 1.25690331 -3.59873347
45 0.00000000 0.00000000 -3.23565431 -0.16463925 -0.99873485
46 0.00000000 0.00000000 0.00000001 0.00000000 -0.00000000
47 -0.01793116 -0.31893195 0.00000000 0.00000000 0.00000000
48 0.00000000 0.00000000 -3.23565440 -0.16463926 -0.99873485
49 0.31893196 -0.01793116 0.00000000 0.00000000 0.00000000
50 0.00000000 0.00000000 -1.35436004 0.12179671 -1.84306133
---------------------------------------
Kohn-Sham orbital energies
---------------------------------------
1
1 -0.42244886
2 -0.01871383
3 -0.00352081
4 0.06731391
5 0.08399648
6 0.08399672
7 0.17482599
8 0.20912772
9 0.20912784
10 0.22961111
11 0.28842087
12 0.40053025
13 0.60432377
14 0.60432378
15 0.65408358
16 0.68407246
17 0.68407284
18 0.71973981
19 0.71973990
20 0.79804217
21 0.86750223
22 0.88541556
23 0.88541566
24 0.89620280
25 0.89620290
26 1.05938138
27 1.55156945
28 1.67659532
29 1.67659561
30 2.06823186
31 2.56182888
32 2.72555497
33 3.18599900
34 3.18599943
35 3.21424513
36 3.21424632
37 3.84920643
38 4.01115669
39 4.01115883
40 4.02028436
41 4.02028464
42 4.10688698
43 4.10688724
44 4.74730374
45 5.12930415
46 5.32790359
47 5.32790417
48 5.33738432
49 5.57008082
50 9.47565050
-------------------------------------------------
ENSEMBLE ENERGIES
-------------------------------------------------
Ensemble energy: -1.0861054283 au
GIC Ensemble energy: -1.0391430095 au
-------------------------------------------------
-------------------------------------------------
INDIVIDUAL KINETIC ENERGIES
-------------------------------------------------
Kinetic energy state 1: 1.1513850251 au
Kinetic energy state 2: 0.3181226205 au
-------------------------------------------------
-------------------------------------------------
INDIVIDUAL POTENTIAL ENERGIES
-------------------------------------------------
Potential energy state 1: -3.6614846528 au
Potential energy state 2: -1.1299173343 au
-------------------------------------------------
-------------------------------------------------
INDIVIDUAL HARTREE ENERGIES
-------------------------------------------------
Hartree energy state 1: 1.3264886088 au
Hartree energy state 2: 0.3826106141 au
-------------------------------------------------
-------------------------------------------------
INDIVIDUAL EXCHANGE ENERGIES
-------------------------------------------------
Exchange energy state 1: -0.5837161235 au
Exchange energy state 2: -0.0099885473 au
-------------------------------------------------
-------------------------------------------------
INDIVIDUAL CORRELATION ENERGIES
-------------------------------------------------
Correlation energy state 1: -0.0898217544 au
Correlation energy state 2: -0.0350406104 au
-------------------------------------------------
-------------------------------------------------
ENSEMBLE DERIVATIVE CONTRIBUTIONS
-------------------------------------------------
x ensemble derivative state 1: 0.0125549487 au
c ensemble derivative state 1: -0.0006299979 au
xc ensemble derivative state 1: 0.0119249508 au
x ensemble derivative state 2: -0.1548443673 au
c ensemble derivative state 2: 0.0077699737 au
xc ensemble derivative state 2: -0.1470743936 au
-------------------------------------------------
-------------------------------------------------
INDIVIDUAL AND EXCITATION ENERGIES
-------------------------------------------------
Individual energy state 1: -1.1309382317 au
Individual energy state 2: 0.0929980633 au
-------------------------------------------------
Excitation energy 1 -> 2: 1.2239362949 au
x energy contribution : 0.5737275762 au
c energy contribution : 0.0547811440 au
xc energy contribution : 0.6285087202 au
x ensemble derivative : -0.1673993160 au
c ensemble derivative : 0.0083999716 au
xc ensemble derivative : -0.1589993444 au
-------------------------------------------------
Excitation energy 1 -> 2: 33.3050029853 eV
x energy contribution : 15.6119225459 eV
c energy contribution : 1.4906708552 eV
xc energy contribution : 17.1025934010 eV
x ensemble derivative : -4.5551674071 eV
c ensemble derivative : 0.2285748691 eV
xc ensemble derivative : -4.3265925380 eV
-------------------------------------------------
Total CPU time for GOC-RKS = 74.324 seconds
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