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FarDFT/Data/H2_aug-cc-pvtz_RMFL20_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 0.033283 seconds
1
2
3
4
7
10
13
19
25
26
27
28
29
32
35
38
44
Computed ERIs in 0.845814 seconds
Scaling integrals by 1.0000000000000000
Total CPU time for reading integrals = 0.451 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: RVWN5 *
*******************************************************************
------------------------------------------------------------------------------------------
| # | E(KS) | Ex(KS) | Ec(KS) | Conv | nEl |
------------------------------------------------------------------------------------------
| 1 | 14.3144313000 | -0.7550928277 | -0.1002944746 | 0.131711 | 2.000011 |
| 2 | -0.8458670938 | -0.4297874126 | -0.0755205361 | 0.046473 | 2.000000 |
| 3 | -0.8631239791 | -0.4854049336 | -0.0814101390 | 0.010195 | 2.000000 |
| 4 | -0.8637689264 | -0.4949248542 | -0.0824640323 | 0.000746 | 2.000000 |
| 5 | -0.8637750342 | -0.4960489561 | -0.0825856152 | 0.000011 | 2.000000 |
| 6 | -0.8637750424 | -0.4960805138 | -0.0825898948 | 0.000007 | 2.000000 |
------------------------------------------------------------------------------------------
-------------------------------------------------
Summary
-------------------------------------------------
One-electron energy: -1.9847185887 au
Kinetic energy: 1.0711374514 au
Potential energy: -3.0558560401 au
-------------------------------------------------
Two-electron energy: 0.4066578320 au
Coulomb energy: 0.9853282405 au
Exchange energy: -0.4960805138 au
Correlation energy: -0.0825898948 au
-------------------------------------------------
Electronic energy: -1.5780607567 au
Nuclear repulsion: 0.7142857143 au
Kohn-Sham energy: -0.8637750424 au
-------------------------------------------------
KS HOMO energy: -15.569244 eV
KS LUMO energy: -2.020533 eV
KS HOMO-LUMO gap: 13.548711 eV
-------------------------------------------------
-----------------------------------------
Kohn-Sham orbital coefficients
-----------------------------------------
1 2 3 4 5
1 -0.91255808 -0.41767801 -0.20159956 -0.26655680 0.00000000
2 -0.29121281 -0.19802474 -0.05473730 0.33510148 0.00000000
3 -0.08736053 1.47057938 -0.21640069 2.08693552 0.00000000
4 0.00096347 -1.55706256 0.58613195 5.43246955 0.00000000
5 0.00000000 0.00000000 0.00000000 0.00000000 -0.01950707
6 0.00000000 0.00000000 0.00000000 0.00000000 -0.00111085
7 -0.01591466 0.01330219 -0.00644681 0.01031598 0.00000000
8 0.00000000 0.00000000 0.00000000 0.00000000 -0.04520597
9 0.00000000 0.00000000 0.00000000 0.00000000 -0.00257430
10 -0.02328454 0.08242358 -0.02476470 0.19491785 0.00000000
11 0.00000000 0.00000000 0.00000000 0.00000000 -0.48182890
12 0.00000000 0.00000000 0.00000000 0.00000000 -0.02743827
13 -0.00369450 0.62278960 -0.19844573 0.98561420 0.00000000
14 -0.00053886 -0.00003776 0.00620963 0.00602932 0.00000000
15 0.00000000 0.00000000 -0.00000000 0.00000000 0.00000000
16 0.00000000 0.00000000 0.00000000 0.00000000 -0.00346288
17 -0.00053887 -0.00003778 0.00620965 0.00602931 0.00000000
18 0.00000000 0.00000000 0.00000000 0.00000000 -0.00019720
19 -0.00335786 0.00599110 0.00498420 0.01688418 0.00000000
20 -0.00037740 -0.00859888 0.05372286 0.08177188 0.00000000
21 -0.00000001 -0.00000003 0.00000001 -0.00000002 0.00000000
22 0.00000000 0.00000000 0.00000000 0.00000000 0.01186416
23 -0.00037731 -0.00859840 0.05372271 0.08177211 0.00000000
24 0.00000000 0.00000000 0.00000000 0.00000000 0.00067562
25 -0.00627902 0.01225156 0.02301262 0.16867208 0.00000000
26 -0.91255808 0.41767801 -0.20159956 0.26655680 0.00000000
27 -0.29121281 0.19802474 -0.05473730 -0.33510148 0.00000000
28 -0.08736053 -1.47057938 -0.21640069 -2.08693552 0.00000000
29 0.00096347 1.55706256 0.58613195 -5.43246955 0.00000000
30 0.00000000 0.00000000 0.00000000 0.00000000 -0.01950707
31 0.00000000 0.00000000 0.00000000 0.00000000 -0.00111085
32 0.01591466 0.01330219 0.00644681 0.01031598 0.00000000
33 0.00000000 0.00000000 0.00000000 0.00000000 -0.04520597
34 0.00000000 0.00000000 0.00000000 0.00000000 -0.00257430
35 0.02328454 0.08242358 0.02476470 0.19491785 0.00000000
36 0.00000000 0.00000000 0.00000000 0.00000000 -0.48182890
37 0.00000000 0.00000000 0.00000000 0.00000000 -0.02743827
38 0.00369450 0.62278960 0.19844573 0.98561420 0.00000000
39 -0.00053886 0.00003776 0.00620963 -0.00602932 0.00000000
40 0.00000000 -0.00000000 -0.00000000 -0.00000000 0.00000000
41 0.00000000 0.00000000 0.00000000 0.00000000 0.00346288
42 -0.00053887 0.00003778 0.00620965 -0.00602931 0.00000000
43 0.00000000 0.00000000 0.00000000 0.00000000 0.00019720
44 -0.00335786 -0.00599110 0.00498420 -0.01688418 0.00000000
45 -0.00037740 0.00859888 0.05372286 -0.08177188 0.00000000
46 -0.00000001 0.00000003 0.00000001 0.00000002 0.00000000
47 0.00000000 0.00000000 0.00000000 0.00000000 -0.01186416
48 -0.00037731 0.00859840 0.05372271 -0.08177211 0.00000000
49 0.00000000 0.00000000 0.00000000 0.00000000 -0.00067562
50 -0.00627902 -0.01225156 0.02301262 -0.16867208 0.00000000
6 7 8 9 10
1 0.00000000 -0.49923851 0.00000000 0.00000000 0.58878842
2 0.00000000 -0.23653714 0.00000000 0.00000000 0.94769875
3 0.00000000 1.97041516 0.00000000 0.00000000 -1.56254924
4 0.00000000 -0.73331715 0.00000000 0.00000000 0.21937231
5 -0.00111085 0.00000000 -0.01091206 0.00062225 0.00000000
6 0.01950709 0.00000000 -0.00062225 -0.01091208 0.00000000
7 0.00000000 0.00096874 0.00000000 0.00000000 0.00629356
8 -0.00257430 0.00000000 0.31674153 -0.01806187 0.00000000
9 0.04520596 0.00000000 0.01806185 0.31674193 0.00000000
10 0.00000000 -0.16297978 0.00000000 0.00000000 -0.06931365
11 -0.02743827 0.00000000 2.89679147 -0.16518648 0.00000000
12 0.48182890 0.00000000 0.16518643 2.89679235 0.00000000
13 0.00000000 -1.32547818 0.00000000 0.00000000 -1.99035297
14 0.00000000 -0.02956476 0.00000000 0.00000000 0.04279133
15 0.00000000 -0.00000000 0.00000000 0.00000000 0.00000000
16 -0.00019720 0.00000000 -0.00066967 0.00003819 0.00000000
17 0.00000000 -0.02956474 0.00000000 0.00000000 0.04279128
18 0.00346289 0.00000000 -0.00003819 -0.00066967 0.00000000
19 0.00000000 -0.03677603 0.00000000 0.00000000 0.05822786
20 0.00000000 -0.22197709 0.00000000 0.00000000 0.50463654
21 0.00000000 0.00000001 0.00000000 0.00000000 -0.00000003
22 0.00067562 0.00000000 0.31720215 -0.01808814 0.00000000
23 0.00000000 -0.22197730 0.00000000 0.00000000 0.50463695
24 -0.01186416 0.00000000 0.01808811 0.31720261 0.00000000
25 0.00000000 -0.52073918 0.00000000 0.00000000 0.20937280
26 0.00000000 -0.49923851 0.00000000 0.00000000 0.58878842
27 0.00000000 -0.23653714 0.00000000 0.00000000 0.94769875
28 0.00000000 1.97041516 0.00000000 0.00000000 -1.56254924
29 0.00000000 -0.73331715 0.00000000 0.00000000 0.21937231
30 -0.00111085 0.00000000 0.01091206 -0.00062225 0.00000000
31 0.01950709 0.00000000 0.00062225 0.01091208 0.00000000
32 0.00000000 -0.00096874 0.00000000 0.00000000 -0.00629356
33 -0.00257430 0.00000000 -0.31674153 0.01806187 0.00000000
34 0.04520596 0.00000000 -0.01806185 -0.31674193 0.00000000
35 0.00000000 0.16297978 0.00000000 0.00000000 0.06931365
36 -0.02743827 0.00000000 -2.89679147 0.16518648 0.00000000
37 0.48182890 0.00000000 -0.16518643 -2.89679235 0.00000000
38 0.00000000 1.32547818 0.00000000 0.00000000 1.99035297
39 0.00000000 -0.02956476 0.00000000 0.00000000 0.04279133
40 0.00000000 -0.00000000 0.00000000 0.00000000 0.00000000
41 0.00019720 0.00000000 -0.00066967 0.00003819 0.00000000
42 0.00000000 -0.02956474 0.00000000 0.00000000 0.04279128
43 -0.00346289 0.00000000 -0.00003819 -0.00066967 0.00000000
44 0.00000000 -0.03677603 0.00000000 0.00000000 0.05822786
45 0.00000000 -0.22197709 0.00000000 0.00000000 0.50463654
46 0.00000000 0.00000001 0.00000000 0.00000000 -0.00000003
47 -0.00067562 0.00000000 0.31720215 -0.01808814 0.00000000
48 0.00000000 -0.22197730 0.00000000 0.00000000 0.50463695
49 0.01186416 0.00000000 0.01808811 0.31720261 0.00000000
50 0.00000000 -0.52073918 0.00000000 0.00000000 0.20937280
11 12 13 14 15
1 -0.52618205 -0.82292786 0.00000078 0.00000009 0.06620297
2 -3.14252113 -2.34520411 0.00000056 0.00000006 -0.59161559
3 -58.74221170 85.04073562 -0.00000548 -0.00000063 -2.18330261
4 -3.87175659 -0.50836704 0.00000074 0.00000008 0.39084409
5 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
6 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
7 -0.00222558 0.04134263 -0.00000006 -0.00000001 -0.06922637
8 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
9 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
10 -1.26268031 0.74785308 0.00000019 0.00000002 0.33205361
11 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
12 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
13 -14.22934138 17.78514220 -0.00000021 -0.00000002 1.76259380
14 0.00828309 -0.08061171 -0.02541410 -0.00000460 0.06615704
15 -0.00000000 -0.00000000 0.00000534 -0.02934574 0.00000000
16 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
17 0.00828309 -0.08061167 0.02541451 0.00000464 0.06615699
18 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
19 -0.04731487 -0.02308235 0.00000024 0.00000003 0.07906411
20 0.39115073 -1.99441837 0.46809113 0.00008532 0.38208196
21 -0.00000001 0.00000004 -0.00009828 0.54050292 -0.00000006
22 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
23 0.39115087 -1.99441893 -0.46808750 -0.00008491 0.38208288
24 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
25 -0.37174745 -1.50723315 0.00000221 0.00000025 1.87540671
26 0.52618205 0.82292786 0.00000078 0.00000009 0.06620297
27 3.14252113 2.34520411 0.00000056 0.00000006 -0.59161559
28 58.74221170 -85.04073562 -0.00000548 -0.00000063 -2.18330261
29 3.87175659 0.50836704 0.00000074 0.00000008 0.39084409
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
31 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
32 -0.00222558 0.04134263 0.00000006 0.00000001 0.06922637
33 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
34 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
35 -1.26268031 0.74785308 -0.00000019 -0.00000002 -0.33205361
36 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
37 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
38 -14.22934138 17.78514220 0.00000021 0.00000002 -1.76259380
39 -0.00828309 0.08061171 -0.02541410 -0.00000460 0.06615704
40 0.00000000 0.00000000 0.00000534 -0.02934574 0.00000000
41 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
42 -0.00828309 0.08061167 0.02541451 0.00000464 0.06615699
43 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
44 0.04731487 0.02308235 0.00000024 0.00000003 0.07906411
45 -0.39115073 1.99441837 0.46809113 0.00008532 0.38208196
46 0.00000001 -0.00000004 -0.00009828 0.54050292 -0.00000006
47 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
48 -0.39115087 1.99441893 -0.46808750 -0.00008491 0.38208288
49 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
50 0.37174745 1.50723315 0.00000221 0.00000025 1.87540671
16 17 18 19 20
1 0.00000000 0.00000000 0.00000000 0.00000000 0.24634902
2 0.00000000 0.00000000 0.00000000 0.00000000 0.90116599
3 0.00000000 0.00000000 0.00000000 0.00000000 -2.62602011
4 0.00000000 0.00000000 0.00000000 0.00000000 0.22395403
5 0.02135846 -0.00121381 -0.06325655 0.00360167 0.00000000
6 0.00121381 0.02135844 -0.00360167 -0.06325657 0.00000000
7 0.00000000 0.00000000 0.00000000 0.00000000 -0.00015017
8 -0.62897694 0.03574500 0.89510882 -0.05096519 0.00000000
9 -0.03574500 -0.62897696 0.05096519 0.89510881 0.00000000
10 0.00000000 0.00000000 0.00000000 0.00000000 -0.14693842
11 0.42381338 -0.02408548 2.83077170 -0.16117681 0.00000000
12 0.02408548 0.42381338 0.16117686 2.83077089 0.00000000
13 0.00000000 0.00000000 0.00000000 0.00000000 -1.64730953
14 0.00000000 0.00000000 0.00000000 0.00000000 0.12718808
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
16 0.00532562 -0.00030266 0.01516109 -0.00086324 0.00000000
17 0.00000000 0.00000000 0.00000000 0.00000000 0.12718805
18 0.00030266 0.00532561 0.00086323 0.01516112 0.00000000
19 0.00000000 0.00000000 0.00000000 0.00000000 0.13391897
20 0.00000000 0.00000000 0.00000000 0.00000000 1.35930742
21 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000005
22 -0.16607856 0.00943830 1.36592069 -0.07777201 0.00000000
23 0.00000000 0.00000000 0.00000000 0.00000000 1.35930820
24 -0.00943831 -0.16607849 0.07777201 1.36592062 0.00000000
25 0.00000000 0.00000000 0.00000000 0.00000000 0.17990210
26 0.00000000 0.00000000 0.00000000 0.00000000 0.24634902
27 0.00000000 0.00000000 0.00000000 0.00000000 0.90116599
28 0.00000000 0.00000000 0.00000000 0.00000000 -2.62602011
29 0.00000000 0.00000000 0.00000000 0.00000000 0.22395403
30 0.02135846 -0.00121381 0.06325655 -0.00360167 0.00000000
31 0.00121381 0.02135844 0.00360167 0.06325657 0.00000000
32 0.00000000 0.00000000 0.00000000 0.00000000 0.00015017
33 -0.62897694 0.03574500 -0.89510882 0.05096519 0.00000000
34 -0.03574500 -0.62897696 -0.05096519 -0.89510881 0.00000000
35 0.00000000 0.00000000 0.00000000 0.00000000 0.14693842
36 0.42381338 -0.02408548 -2.83077170 0.16117681 0.00000000
37 0.02408548 0.42381338 -0.16117686 -2.83077089 0.00000000
38 0.00000000 0.00000000 0.00000000 0.00000000 1.64730953
39 0.00000000 0.00000000 0.00000000 0.00000000 0.12718808
40 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
41 -0.00532562 0.00030266 0.01516109 -0.00086324 0.00000000
42 0.00000000 0.00000000 0.00000000 0.00000000 0.12718805
43 -0.00030266 -0.00532561 0.00086323 0.01516112 0.00000000
44 0.00000000 0.00000000 0.00000000 0.00000000 0.13391897
45 0.00000000 0.00000000 0.00000000 0.00000000 1.35930742
46 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000005
47 0.16607856 -0.00943830 1.36592069 -0.07777201 0.00000000
48 0.00000000 0.00000000 0.00000000 0.00000000 1.35930820
49 0.00943831 0.16607849 0.07777201 1.36592062 0.00000000
50 0.00000000 0.00000000 0.00000000 0.00000000 0.17990210
21 22 23 24 25
1 0.24776219 -0.00000004 -0.00000036 0.00000000 0.00000000
2 -9.76748396 0.00000091 0.00000795 0.00000000 0.00000000
3 -32.90006899 0.00001431 0.00012521 0.00000000 0.00000000
4 -2.11080105 -0.00000001 -0.00000012 0.00000000 0.00000000
5 0.00000000 0.00000000 0.00000000 -0.04127585 -0.00235092
6 0.00000000 0.00000000 0.00000000 -0.00235092 0.04127584
7 -0.05003084 0.00000001 0.00000011 0.00000000 0.00000000
8 0.00000000 0.00000000 0.00000000 0.59835575 0.03408015
9 0.00000000 0.00000000 0.00000000 0.03408016 -0.59835570
10 -3.74423062 0.00000059 0.00000516 0.00000000 0.00000000
11 0.00000000 0.00000000 0.00000000 -0.18035544 -0.01027238
12 0.00000000 0.00000000 0.00000000 -0.01027239 0.18035541
13 -8.53201972 0.00000296 0.00002592 0.00000000 0.00000000
14 -0.00476002 -0.00000209 0.04017382 0.00000000 0.00000000
15 0.00000000 0.04638911 0.00000238 0.00000000 0.00000000
16 0.00000000 0.00000000 0.00000000 0.03035299 0.00172880
17 -0.00476004 0.00000203 -0.04017433 0.00000000 0.00000000
18 0.00000000 0.00000000 0.00000000 0.00172880 -0.03035298
19 -0.19300073 0.00000000 0.00000003 0.00000000 0.00000000
20 0.05955984 0.00006840 -1.34497068 0.00000000 0.00000000
21 -0.00000002 -1.55303179 -0.00007974 0.00000000 0.00000000
22 0.00000000 0.00000000 0.00000000 -1.16067125 -0.06610759
23 0.05956007 -0.00006971 1.34495920 0.00000000 0.00000000
24 0.00000000 0.00000000 0.00000000 -0.06610759 1.16067126
25 -2.46979791 -0.00000016 -0.00000140 0.00000000 0.00000000
26 -0.24776219 0.00000004 0.00000036 0.00000000 0.00000000
27 9.76748396 -0.00000091 -0.00000795 0.00000000 0.00000000
28 32.90006899 -0.00001431 -0.00012521 0.00000000 0.00000000
29 2.11080105 0.00000001 0.00000012 0.00000000 0.00000000
30 0.00000000 0.00000000 0.00000000 -0.04127585 -0.00235092
31 0.00000000 0.00000000 0.00000000 -0.00235092 0.04127584
32 -0.05003084 0.00000001 0.00000011 0.00000000 0.00000000
33 0.00000000 0.00000000 0.00000000 0.59835575 0.03408015
34 0.00000000 0.00000000 0.00000000 0.03408016 -0.59835570
35 -3.74423062 0.00000059 0.00000516 0.00000000 0.00000000
36 0.00000000 0.00000000 0.00000000 -0.18035544 -0.01027238
37 0.00000000 0.00000000 0.00000000 -0.01027239 0.18035541
38 -8.53201972 0.00000296 0.00002592 0.00000000 0.00000000
39 0.00476002 0.00000209 -0.04017382 0.00000000 0.00000000
40 -0.00000000 -0.04638911 -0.00000238 0.00000000 0.00000000
41 0.00000000 0.00000000 0.00000000 -0.03035299 -0.00172880
42 0.00476004 -0.00000203 0.04017433 0.00000000 0.00000000
43 0.00000000 0.00000000 0.00000000 -0.00172880 0.03035298
44 0.19300073 -0.00000000 -0.00000003 0.00000000 0.00000000
45 -0.05955984 -0.00006840 1.34497068 0.00000000 0.00000000
46 0.00000002 1.55303179 0.00007974 0.00000000 0.00000000
47 0.00000000 0.00000000 0.00000000 1.16067125 0.06610759
48 -0.05956007 0.00006971 -1.34495920 0.00000000 0.00000000
49 0.00000000 0.00000000 0.00000000 0.06610759 -1.16067126
50 2.46979791 0.00000016 0.00000140 0.00000000 0.00000000
26 27 28 29 30
1 -0.20442574 -0.41805457 0.00000000 0.00000000 -1.36160455
2 5.96352668 2.18066790 0.00000000 0.00000000 -28.66397383
3 75.52469068 1.24087048 0.00000000 0.00000000 -36.86131019
4 -0.14609361 -0.18971123 0.00000000 0.00000000 -1.08148652
5 0.00000000 0.00000000 0.06535536 0.00371488 0.00000000
6 0.00000000 0.00000000 0.00371488 -0.06535532 0.00000000
7 0.07272707 0.07309149 0.00000000 0.00000000 -0.08667765
8 0.00000000 0.00000000 -3.69940918 -0.21027912 0.00000000
9 0.00000000 0.00000000 -0.21027912 3.69940906 0.00000000
10 3.64091109 -2.19138485 0.00000000 0.00000000 -13.25914863
11 0.00000000 0.00000000 -1.99464466 -0.11337813 0.00000000
12 0.00000000 0.00000000 -0.11337814 1.99464451 0.00000000
13 15.50694749 -1.49951130 0.00000000 0.00000000 -8.55969032
14 -0.19003467 -0.05270729 0.00000000 0.00000000 0.04397780
15 -0.00000001 0.00000000 0.00000000 0.00000000 -0.00000000
16 0.00000000 0.00000000 -0.08457679 -0.00480745 0.00000000
17 -0.19003459 -0.05270730 0.00000000 0.00000000 0.04397782
18 0.00000000 0.00000000 -0.00480745 0.08457678 0.00000000
19 0.01751438 -0.12619399 0.00000000 0.00000000 -0.37395391
20 -3.92030262 -0.18124927 0.00000000 0.00000000 1.81694796
21 0.00000024 -0.00000000 0.00000000 0.00000000 0.00000000
22 0.00000000 0.00000000 -1.85249284 -0.10529805 0.00000000
23 -3.92030628 -0.18124926 0.00000000 0.00000000 1.81694790
24 0.00000000 0.00000000 -0.10529805 1.85249279 0.00000000
25 -0.93535059 -2.46381849 0.00000000 0.00000000 -2.02885922
26 0.20442574 -0.41805457 0.00000000 0.00000000 1.36160455
27 -5.96352668 2.18066790 0.00000000 0.00000000 28.66397383
28 -75.52469068 1.24087048 0.00000000 0.00000000 36.86131019
29 0.14609361 -0.18971123 0.00000000 0.00000000 1.08148652
30 0.00000000 0.00000000 -0.06535536 -0.00371488 0.00000000
31 0.00000000 0.00000000 -0.00371488 0.06535532 0.00000000
32 0.07272707 -0.07309149 0.00000000 0.00000000 -0.08667765
33 0.00000000 0.00000000 3.69940918 0.21027912 0.00000000
34 0.00000000 0.00000000 0.21027912 -3.69940906 0.00000000
35 3.64091109 2.19138485 0.00000000 0.00000000 -13.25914863
36 0.00000000 0.00000000 1.99464466 0.11337813 0.00000000
37 0.00000000 0.00000000 0.11337814 -1.99464451 0.00000000
38 15.50694749 1.49951130 0.00000000 0.00000000 -8.55969032
39 0.19003467 -0.05270729 0.00000000 0.00000000 -0.04397780
40 0.00000001 0.00000000 0.00000000 0.00000000 0.00000000
41 0.00000000 0.00000000 -0.08457679 -0.00480745 0.00000000
42 0.19003459 -0.05270730 0.00000000 0.00000000 -0.04397782
43 0.00000000 0.00000000 -0.00480745 0.08457678 0.00000000
44 -0.01751438 -0.12619399 0.00000000 0.00000000 0.37395391
45 3.92030262 -0.18124927 0.00000000 0.00000000 -1.81694796
46 -0.00000024 -0.00000000 0.00000000 0.00000000 -0.00000000
47 0.00000000 0.00000000 -1.85249284 -0.10529805 0.00000000
48 3.92030628 -0.18124926 0.00000000 0.00000000 -1.81694790
49 0.00000000 0.00000000 -0.10529805 1.85249279 0.00000000
50 0.93535059 -2.46381849 0.00000000 0.00000000 2.02885922
31 32 33 34 35
1 6.60058241 -5.48868266 0.00000000 0.00000000 -0.00000081
2 -2.14774997 21.04826727 0.00000000 0.00000000 0.00000031
3 -2.50379535 47.99400308 0.00000000 0.00000000 0.00000031
4 0.20649789 -0.43427358 0.00000000 0.00000000 -0.00000003
5 0.00000000 0.00000000 0.63167856 -0.03567498 0.00000000
6 0.00000000 0.00000000 0.03567498 0.63167856 0.00000000
7 -0.00929216 0.55846817 0.00000000 0.00000000 0.00000000
8 0.00000000 0.00000000 -0.47050624 0.02657254 0.00000000
9 0.00000000 0.00000000 -0.02657254 -0.47050627 0.00000000
10 -0.42766186 9.17117677 0.00000000 0.00000000 0.00000003
11 0.00000000 0.00000000 0.16558050 -0.00935140 0.00000000
12 0.00000000 0.00000000 0.00935140 0.16558051 0.00000000
13 -0.75174091 9.40705808 0.00000000 0.00000000 0.00000007
14 0.53809712 -0.66526192 0.00000000 0.00000000 -0.59161198
15 -0.00000001 0.00000001 0.00000000 0.00000000 -0.00013764
16 0.00000000 0.00000000 0.33167510 -0.01873184 0.00000000
17 0.53809727 -0.66526202 0.00000000 0.00000000 0.59161184
18 0.00000000 0.00000000 0.01873184 0.33167510 0.00000000
19 0.88468102 0.25866603 0.00000000 0.00000000 -0.00000011
20 1.57422526 -4.18763882 0.00000000 0.00000000 0.21692287
21 0.00000000 -0.00000000 0.00000000 0.00000000 0.00005047
22 0.00000000 0.00000000 -0.16321329 0.00921771 0.00000000
23 1.57422524 -4.18763878 0.00000000 0.00000000 -0.21692328
24 0.00000000 0.00000000 -0.00921771 -0.16321329 0.00000000
25 0.79461653 -1.36573636 0.00000000 0.00000000 -0.00000012
26 6.60058241 5.48868266 0.00000000 0.00000000 -0.00000081
27 -2.14774997 -21.04826727 0.00000000 0.00000000 0.00000031
28 -2.50379535 -47.99400308 0.00000000 0.00000000 0.00000031
29 0.20649789 0.43427358 0.00000000 0.00000000 -0.00000003
30 0.00000000 0.00000000 0.63167856 -0.03567498 0.00000000
31 0.00000000 0.00000000 0.03567498 0.63167856 0.00000000
32 0.00929216 0.55846817 0.00000000 0.00000000 -0.00000000
33 0.00000000 0.00000000 -0.47050624 0.02657254 0.00000000
34 0.00000000 0.00000000 -0.02657254 -0.47050627 0.00000000
35 0.42766186 9.17117677 0.00000000 0.00000000 -0.00000003
36 0.00000000 0.00000000 0.16558050 -0.00935140 0.00000000
37 0.00000000 0.00000000 0.00935140 0.16558051 0.00000000
38 0.75174092 9.40705808 0.00000000 0.00000000 -0.00000007
39 0.53809712 0.66526192 0.00000000 0.00000000 -0.59161198
40 -0.00000001 -0.00000001 0.00000000 0.00000000 -0.00013764
41 0.00000000 0.00000000 -0.33167510 0.01873184 0.00000000
42 0.53809727 0.66526202 0.00000000 0.00000000 0.59161184
43 0.00000000 0.00000000 -0.01873184 -0.33167510 0.00000000
44 0.88468102 -0.25866603 0.00000000 0.00000000 -0.00000011
45 1.57422526 4.18763882 0.00000000 0.00000000 0.21692287
46 0.00000000 0.00000000 0.00000000 0.00000000 0.00005047
47 0.00000000 0.00000000 0.16321329 -0.00921771 0.00000000
48 1.57422524 4.18763878 0.00000000 0.00000000 -0.21692328
49 0.00000000 0.00000000 0.00921771 0.16321329 0.00000000
50 0.79461653 1.36573636 0.00000000 0.00000000 -0.00000012
36 37 38 39 40
1 0.00000009 0.07325096 -0.00000025 -0.00000003 0.00000000
2 -0.00000003 -1.87764371 0.00000204 0.00000023 0.00000000
3 -0.00000004 -0.63385996 0.00000372 0.00000042 0.00000000
4 0.00000000 0.08623440 -0.00000001 -0.00000000 0.00000000
5 0.00000000 0.00000000 0.00000000 0.00000000 -0.69175765
6 0.00000000 0.00000000 0.00000000 0.00000000 -0.03932944
7 -0.00000000 -1.00169891 0.00000003 0.00000000 0.00000000
8 0.00000000 0.00000000 0.00000000 0.00000000 0.47548729
9 0.00000000 0.00000000 0.00000000 0.00000000 0.02703353
10 -0.00000000 2.16459630 0.00000090 0.00000010 0.00000000
11 0.00000000 0.00000000 0.00000000 0.00000000 -0.11385517
12 0.00000000 0.00000000 0.00000000 0.00000000 -0.00647316
13 -0.00000001 0.73038586 0.00000075 0.00000009 0.00000000
14 -0.00011919 0.06235381 -0.82018349 0.00016357 0.00000000
15 0.68313460 0.00000000 -0.00018888 -0.94706625 0.00000000
16 0.00000000 0.00000000 0.00000000 0.00000000 0.61286630
17 0.00011920 0.06235381 0.82018338 -0.00016359 0.00000000
18 0.00000000 0.00000000 0.00000000 0.00000000 0.03484412
19 0.00000001 0.52258450 0.00000004 0.00000000 0.00000000
20 0.00004373 0.13513891 0.46297578 -0.00009237 0.00000000
21 -0.25048133 0.00000000 0.00010662 0.53459863 0.00000000
22 0.00000000 0.00000000 0.00000000 0.00000000 -0.37198214
23 -0.00004368 0.13513891 -0.46297643 0.00009230 0.00000000
24 0.00000000 0.00000000 0.00000000 0.00000000 -0.02114881
25 0.00000001 1.57708174 -0.00000005 -0.00000001 0.00000000
26 0.00000009 0.07325096 0.00000025 0.00000003 0.00000000
27 -0.00000003 -1.87764371 -0.00000204 -0.00000023 0.00000000
28 -0.00000004 -0.63385996 -0.00000372 -0.00000042 0.00000000
29 0.00000000 0.08623440 0.00000001 0.00000000 0.00000000
30 0.00000000 0.00000000 0.00000000 0.00000000 -0.69175765
31 0.00000000 0.00000000 0.00000000 0.00000000 -0.03932944
32 0.00000000 1.00169891 0.00000003 0.00000000 0.00000000
33 0.00000000 0.00000000 0.00000000 0.00000000 0.47548729
34 0.00000000 0.00000000 0.00000000 0.00000000 0.02703353
35 0.00000000 -2.16459630 0.00000090 0.00000010 0.00000000
36 0.00000000 0.00000000 0.00000000 0.00000000 -0.11385517
37 0.00000000 0.00000000 0.00000000 0.00000000 -0.00647316
38 0.00000001 -0.73038586 0.00000075 0.00000009 0.00000000
39 -0.00011919 0.06235381 0.82018349 -0.00016357 0.00000000
40 0.68313460 0.00000000 0.00018888 0.94706625 0.00000000
41 0.00000000 0.00000000 0.00000000 0.00000000 -0.61286630
42 0.00011920 0.06235381 -0.82018338 0.00016359 0.00000000
43 0.00000000 0.00000000 0.00000000 0.00000000 -0.03484412
44 0.00000001 0.52258450 -0.00000004 -0.00000000 0.00000000
45 0.00004373 0.13513891 -0.46297578 0.00009237 0.00000000
46 -0.25048133 0.00000000 -0.00010662 -0.53459863 0.00000000
47 0.00000000 0.00000000 0.00000000 0.00000000 0.37198214
48 -0.00004368 0.13513891 0.46297643 -0.00009230 0.00000000
49 0.00000000 0.00000000 0.00000000 0.00000000 0.02114881
50 0.00000001 1.57708174 0.00000005 0.00000001 0.00000000
41 42 43 44 45
1 0.00000000 0.00000000 0.00000000 -3.97108246 -4.77092842
2 0.00000000 0.00000000 0.00000000 -20.03381112 3.97271006
3 0.00000000 0.00000000 0.00000000 -10.57937113 2.00097798
4 0.00000000 0.00000000 0.00000000 -0.74646163 -0.16328838
5 0.03932944 -0.60604736 0.03450147 0.00000000 0.00000000
6 -0.69175765 -0.03450147 -0.60604739 0.00000000 0.00000000
7 0.00000000 0.00000000 0.00000000 0.27535293 -0.09748986
8 -0.02703353 3.27431469 -0.18640240 0.00000000 0.00000000
9 0.47548730 0.18640239 3.27431479 0.00000000 0.00000000
10 0.00000000 0.00000000 0.00000000 -9.98149802 0.66569756
11 0.00647316 0.75221062 -0.04282235 0.00000000 0.00000000
12 -0.11385517 0.04282235 0.75221063 0.00000000 0.00000000
13 0.00000000 0.00000000 0.00000000 -2.87129183 0.38480436
14 0.00000000 0.00000000 0.00000000 0.00632870 -1.77120480
15 0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000
16 -0.03484412 1.00559004 -0.05724691 0.00000000 0.00000000
17 0.00000000 0.00000000 0.00000000 0.00632872 -1.77120481
18 0.61286630 0.05724691 1.00559001 0.00000000 0.00000000
19 0.00000000 0.00000000 0.00000000 -1.63991727 -1.26773548
20 0.00000000 0.00000000 0.00000000 0.25839666 -1.39878441
21 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000
22 0.02114881 1.02398405 -0.05829406 0.00000000 0.00000000
23 0.00000000 0.00000000 0.00000000 0.25839663 -1.39878440
24 -0.37198216 0.05829405 1.02398408 0.00000000 0.00000000
25 0.00000000 0.00000000 0.00000000 -1.77079722 -0.89591921
26 0.00000000 0.00000000 0.00000000 3.97108246 -4.77092842
27 0.00000000 0.00000000 0.00000000 20.03381112 3.97271006
28 0.00000000 0.00000000 0.00000000 10.57937113 2.00097798
29 0.00000000 0.00000000 0.00000000 0.74646163 -0.16328838
30 0.03932944 0.60604736 -0.03450147 0.00000000 0.00000000
31 -0.69175765 0.03450147 0.60604739 0.00000000 0.00000000
32 0.00000000 0.00000000 0.00000000 0.27535293 0.09748986
33 -0.02703353 -3.27431469 0.18640240 0.00000000 0.00000000
34 0.47548730 -0.18640239 -3.27431479 0.00000000 0.00000000
35 0.00000000 0.00000000 0.00000000 -9.98149802 -0.66569756
36 0.00647316 -0.75221062 0.04282235 0.00000000 0.00000000
37 -0.11385517 -0.04282235 -0.75221063 0.00000000 0.00000000
38 0.00000000 0.00000000 0.00000000 -2.87129183 -0.38480436
39 0.00000000 0.00000000 0.00000000 -0.00632870 -1.77120480
40 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
41 0.03484412 1.00559004 -0.05724691 0.00000000 0.00000000
42 0.00000000 0.00000000 0.00000000 -0.00632872 -1.77120481
43 -0.61286630 0.05724691 1.00559001 0.00000000 0.00000000
44 0.00000000 0.00000000 0.00000000 1.63991727 -1.26773548
45 0.00000000 0.00000000 0.00000000 -0.25839666 -1.39878441
46 0.00000000 0.00000000 0.00000000 -0.00000000 -0.00000000
47 -0.02114881 1.02398405 -0.05829406 0.00000000 0.00000000
48 0.00000000 0.00000000 0.00000000 -0.25839663 -1.39878440
49 0.37198216 0.05829405 1.02398408 0.00000000 0.00000000
50 0.00000000 0.00000000 0.00000000 1.77079722 -0.89591921
46 47 48 49 50
1 0.00000000 0.00000000 2.59844651 -5.94825038 14.50142086
2 0.00000000 0.00000000 -19.09891198 0.25258796 9.67854633
3 0.00000000 0.00000000 -31.40346561 0.32985870 -4.39843264
4 0.00000000 0.00000000 0.35897394 -0.03855868 0.65338779
5 -1.11774732 0.06316926 0.00000000 0.00000000 0.00000000
6 -0.06316926 -1.11774731 0.00000000 0.00000000 0.00000000
7 0.00000000 0.00000000 -0.41173053 -0.19198050 3.00502957
8 0.10177642 -0.00575187 0.00000000 0.00000000 0.00000000
9 0.00575187 0.10177640 0.00000000 0.00000000 0.00000000
10 0.00000000 0.00000000 -7.31159038 1.11749038 6.06760188
11 0.47832710 -0.02703256 0.00000000 0.00000000 0.00000000
12 0.02703256 0.47832710 0.00000000 0.00000000 0.00000000
13 0.00000000 0.00000000 -6.02764101 0.02869759 -0.25547338
14 0.00000000 0.00000000 1.77732484 -0.50158767 0.84691885
15 0.00000000 0.00000000 -0.00000000 0.00000000 0.00000000
16 -1.30050626 0.07349785 0.00000000 0.00000000 0.00000000
17 0.00000000 0.00000000 1.77732486 -0.50158767 0.84691885
18 -0.07349785 -1.30050628 0.00000000 0.00000000 0.00000000
19 0.00000000 0.00000000 0.61333809 1.22143424 3.61410921
20 0.00000000 0.00000000 3.28738715 -0.21150258 1.02100786
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
22 0.31198769 -0.01763192 0.00000000 0.00000000 0.00000000
23 0.00000000 0.00000000 3.28738711 -0.21150258 1.02100786
24 0.01763192 0.31198770 0.00000000 0.00000000 0.00000000
25 0.00000000 0.00000000 1.35195620 0.10610489 1.86293284
26 0.00000000 0.00000000 -2.59844651 -5.94825038 -14.50142086
27 0.00000000 0.00000000 19.09891198 0.25258796 -9.67854633
28 0.00000000 0.00000000 31.40346561 0.32985870 4.39843264
29 0.00000000 0.00000000 -0.35897394 -0.03855868 -0.65338779
30 1.11774732 -0.06316926 0.00000000 0.00000000 0.00000000
31 0.06316926 1.11774731 0.00000000 0.00000000 0.00000000
32 0.00000000 0.00000000 -0.41173053 0.19198050 3.00502957
33 -0.10177642 0.00575187 0.00000000 0.00000000 0.00000000
34 -0.00575187 -0.10177640 0.00000000 0.00000000 0.00000000
35 0.00000000 0.00000000 -7.31159038 -1.11749038 6.06760188
36 -0.47832710 0.02703256 0.00000000 0.00000000 0.00000000
37 -0.02703256 -0.47832710 0.00000000 0.00000000 0.00000000
38 0.00000000 0.00000000 -6.02764101 -0.02869759 -0.25547338
39 0.00000000 0.00000000 -1.77732484 -0.50158767 -0.84691885
40 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
41 -1.30050626 0.07349785 0.00000000 0.00000000 0.00000000
42 0.00000000 0.00000000 -1.77732486 -0.50158767 -0.84691885
43 -0.07349785 -1.30050628 0.00000000 0.00000000 0.00000000
44 0.00000000 0.00000000 -0.61333809 1.22143424 -3.61410921
45 0.00000000 0.00000000 -3.28738715 -0.21150258 -1.02100786
46 0.00000000 0.00000000 -0.00000000 0.00000000 -0.00000000
47 0.31198769 -0.01763192 0.00000000 0.00000000 0.00000000
48 0.00000000 0.00000000 -3.28738711 -0.21150258 -1.02100786
49 0.01763192 0.31198770 0.00000000 0.00000000 0.00000000
50 0.00000000 0.00000000 -1.35195620 0.10610489 -1.86293284
---------------------------------------
Kohn-Sham orbital energies
---------------------------------------
1
1 -0.57215917
2 -0.07425323
3 -0.02910130
4 0.03116008
5 0.03459142
6 0.03459171
7 0.13278522
8 0.16920707
9 0.16920724
10 0.19608832
11 0.23973460
12 0.35347817
13 0.54852858
14 0.54852978
15 0.58806250
16 0.59166370
17 0.59166386
18 0.66043431
19 0.66043456
20 0.73731360
21 0.79577793
22 0.82888837
23 0.82888960
24 0.83936262
25 0.83936292
26 0.99494811
27 1.45798389
28 1.58872712
29 1.58872730
30 1.98563301
31 2.45732792
32 2.61833995
33 3.02635619
34 3.02635628
35 3.08271708
36 3.08271864
37 3.70848383
38 3.88756382
39 3.88756599
40 3.89366449
41 3.89366457
42 3.99033836
43 3.99033850
44 4.62441452
45 5.01146484
46 5.18116897
47 5.18116902
48 5.20707172
49 5.42202616
50 9.32896572
-------------------------------------------------
ENSEMBLE ENERGIES
-------------------------------------------------
Ensemble energy: -0.8637750424 au
GIC Ensemble energy: -0.7434537634 au
-------------------------------------------------
-------------------------------------------------
INDIVIDUAL KINETIC ENERGIES
-------------------------------------------------
Kinetic energy state 1: 1.3118462526 au
Kinetic energy state 2: 0.6699561160 au
-------------------------------------------------
-------------------------------------------------
INDIVIDUAL POTENTIAL ENERGIES
-------------------------------------------------
Potential energy state 1: -3.8588424636 au
Potential energy state 2: -1.7175453341 au
-------------------------------------------------
-------------------------------------------------
INDIVIDUAL HARTREE ENERGIES
-------------------------------------------------
Hartree energy state 1: 1.4227913351 au
Hartree energy state 2: 0.5770798271 au
-------------------------------------------------
-------------------------------------------------
INDIVIDUAL EXCHANGE ENERGIES
-------------------------------------------------
Exchange energy state 1: -0.6592661512 au
Exchange energy state 2: -0.2241044514 au
-------------------------------------------------
-------------------------------------------------
INDIVIDUAL CORRELATION ENERGIES
-------------------------------------------------
Correlation energy state 1: -0.0958104905 au
Correlation energy state 2: -0.0605555686 au
-------------------------------------------------
-------------------------------------------------
ENSEMBLE DERIVATIVE CONTRIBUTIONS
-------------------------------------------------
x ensemble derivative state 1: 0.0527009517 au
c ensemble derivative state 1: 0.0000000000 au
xc ensemble derivative state 1: 0.0527009517 au
x ensemble derivative state 2: -0.0878349195 au
c ensemble derivative state 2: 0.0000000000 au
xc ensemble derivative state 2: -0.0878349195 au
-------------------------------------------------
-------------------------------------------------
INDIVIDUAL AND EXCITATION ENERGIES
-------------------------------------------------
Individual energy state 1: -1.1122948516 au
Individual energy state 2: -0.1287186163 au
-------------------------------------------------
Excitation energy 1 -> 2: 0.9835762354 au
x energy contribution : 0.4351616998 au
c energy contribution : 0.0352549219 au
xc energy contribution : 0.4704166217 au
x ensemble derivative : -0.1405358712 au
c ensemble derivative : 0.0000000000 au
xc ensemble derivative : -0.1405358712 au
-------------------------------------------------
Excitation energy 1 -> 2: 26.7644726203 eV
x energy contribution : 11.8413529944 eV
c energy contribution : 0.9593352888 eV
xc energy contribution : 12.8006882832 eV
x ensemble derivative : -3.8241758399 eV
c ensemble derivative : 0.0000000000 eV
xc ensemble derivative : -3.8241758399 eV
-------------------------------------------------
Total CPU time for GOC-RKS = 43.635 seconds
Reference in New Issue Copy Permalink