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FarDFT/Data/H2_aug-cc-pvtz_RMFL20_RVWN5_0.35.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 0.65000000
2 0.35000000
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 0.014598 seconds
1
2
3
4
7
10
13
19
25
26
27
28
29
32
35
38
44
Computed ERIs in 0.872564 seconds
Scaling integrals by 1.0000000000000000
Total CPU time for reading integrals = 0.416 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 | 14.5092234564 | -0.7561705297 | -0.1005041533 | 0.123108 | 2.000012 |
| 2 | -0.8694403217 | -0.4374974893 | -0.0764693253 | 0.045895 | 2.000000 |
| 3 | -0.8841910396 | -0.4863168577 | -0.0816448665 | 0.011141 | 2.000000 |
| 4 | -0.8849746097 | -0.4974646259 | -0.0828771686 | 0.000650 | 2.000000 |
| 5 | -0.8849791805 | -0.4983829038 | -0.0829802226 | 0.000017 | 2.000000 |
| 6 | -0.8849791871 | -0.4983911791 | -0.0829820981 | 0.000004 | 2.000000 |
------------------------------------------------------------------------------------------
-------------------------------------------------
Summary
-------------------------------------------------
One-electron energy: -2.0162422208 au
Kinetic energy: 1.0699996664 au
Potential energy: -3.0862418872 au
-------------------------------------------------
Two-electron energy: 0.4169773194 au
Coulomb energy: 0.9983505965 au
Exchange energy: -0.4983911791 au
Correlation energy: -0.0829820981 au
-------------------------------------------------
Electronic energy: -1.5992649014 au
Nuclear repulsion: 0.7142857143 au
Kohn-Sham energy: -0.8849791871 au
-------------------------------------------------
KS HOMO energy: -15.292210 eV
KS LUMO energy: -1.915024 eV
KS HOMO-LUMO gap: 13.377187 eV
-------------------------------------------------
-----------------------------------------
Kohn-Sham orbital coefficients
-----------------------------------------
1 2 3 4 5
1 -0.90639437 -0.40477179 0.19681136 0.26649929 0.00000000
2 -0.29088686 -0.19125299 0.05139590 -0.35592200 0.00000000
3 -0.08903319 1.54534886 0.23450205 -2.26221906 0.00000000
4 0.00076089 -1.65942466 -0.59255852 -5.42648768 0.00000000
5 0.00000000 0.00000000 0.00000000 0.00000000 0.01945682
6 0.00000000 0.00000000 0.00000000 0.00000000 0.00110592
7 -0.01553546 0.01289735 0.00632445 -0.01038624 0.00000000
8 0.00000000 0.00000000 0.00000000 0.00000000 0.04250913
9 0.00000000 0.00000000 0.00000000 0.00000000 0.00241620
10 -0.02282556 0.08098259 0.02360414 -0.20141999 0.00000000
11 0.00000000 0.00000000 0.00000000 0.00000000 0.48346067
12 0.00000000 0.00000000 0.00000000 0.00000000 0.02747967
13 -0.00344106 0.63443589 0.19362764 -1.04283608 0.00000000
14 -0.00050167 -0.00005769 -0.00649106 -0.00625871 0.00000000
15 0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000
16 0.00000000 0.00000000 0.00000000 0.00000000 0.00337286
17 -0.00050168 -0.00005771 -0.00649106 -0.00625870 0.00000000
18 0.00000000 0.00000000 0.00000000 0.00000000 0.00019171
19 -0.00320272 0.00564100 -0.00543660 -0.01722200 0.00000000
20 -0.00077759 -0.00982228 -0.05606512 -0.08451252 0.00000000
21 -0.00000000 -0.00000002 -0.00000000 0.00000001 0.00000000
22 0.00000000 0.00000000 0.00000000 0.00000000 -0.01123653
23 -0.00077754 -0.00982205 -0.05606505 -0.08451264 0.00000000
24 0.00000000 0.00000000 0.00000000 0.00000000 -0.00063868
25 -0.00638035 0.01119049 -0.02625499 -0.17483782 0.00000000
26 -0.90639437 0.40477179 0.19681136 -0.26649929 0.00000000
27 -0.29088686 0.19125299 0.05139590 0.35592200 0.00000000
28 -0.08903319 -1.54534886 0.23450205 2.26221906 0.00000000
29 0.00076089 1.65942466 -0.59255852 5.42648768 0.00000000
30 0.00000000 0.00000000 0.00000000 0.00000000 0.01945682
31 0.00000000 0.00000000 0.00000000 0.00000000 0.00110592
32 0.01553546 0.01289735 -0.00632445 -0.01038624 0.00000000
33 0.00000000 0.00000000 0.00000000 0.00000000 0.04250913
34 0.00000000 0.00000000 0.00000000 0.00000000 0.00241620
35 0.02282556 0.08098259 -0.02360414 -0.20141999 0.00000000
36 0.00000000 0.00000000 0.00000000 0.00000000 0.48346067
37 0.00000000 0.00000000 0.00000000 0.00000000 0.02747967
38 0.00344106 0.63443589 -0.19362764 -1.04283608 0.00000000
39 -0.00050167 0.00005769 -0.00649106 0.00625871 0.00000000
40 0.00000000 -0.00000000 0.00000000 0.00000000 0.00000000
41 0.00000000 0.00000000 0.00000000 0.00000000 -0.00337286
42 -0.00050168 0.00005771 -0.00649106 0.00625870 0.00000000
43 0.00000000 0.00000000 0.00000000 0.00000000 -0.00019171
44 -0.00320272 -0.00564100 -0.00543660 0.01722200 0.00000000
45 -0.00077759 0.00982228 -0.05606512 0.08451252 0.00000000
46 -0.00000000 0.00000002 -0.00000000 -0.00000001 0.00000000
47 0.00000000 0.00000000 0.00000000 0.00000000 0.01123653
48 -0.00077754 0.00982205 -0.05606505 0.08451264 0.00000000
49 0.00000000 0.00000000 0.00000000 0.00000000 0.00063868
50 -0.00638035 -0.01119049 -0.02625499 0.17483782 0.00000000
6 7 8 9 10
1 0.00000000 -0.49961238 0.00000000 0.00000000 0.59184006
2 0.00000000 -0.23354617 0.00000000 0.00000000 0.95235752
3 0.00000000 1.97189290 0.00000000 0.00000000 -1.57680468
4 0.00000000 -0.72887162 0.00000000 0.00000000 0.22145363
5 -0.00110592 0.00000000 -0.01112086 -0.00063246 0.00000000
6 0.01945684 0.00000000 -0.00063246 0.01112087 0.00000000
7 0.00000000 0.00126455 0.00000000 0.00000000 0.00627859
8 -0.00241620 0.00000000 0.31873134 0.01812672 0.00000000
9 0.04250912 0.00000000 0.01812671 -0.31873153 0.00000000
10 0.00000000 -0.16385001 0.00000000 0.00000000 -0.06907997
11 -0.02747967 0.00000000 2.90366813 0.16513578 0.00000000
12 0.48346067 0.00000000 0.16513575 -2.90366858 0.00000000
13 0.00000000 -1.34019829 0.00000000 0.00000000 -1.98767474
14 0.00000000 -0.02968835 0.00000000 0.00000000 0.04318118
15 0.00000000 -0.00000000 0.00000000 0.00000000 0.00000000
16 -0.00019171 0.00000000 -0.00063884 -0.00003633 0.00000000
17 0.00000000 -0.02968834 0.00000000 0.00000000 0.04318116
18 0.00337286 0.00000000 -0.00003633 0.00063884 0.00000000
19 0.00000000 -0.03676431 0.00000000 0.00000000 0.05853710
20 0.00000000 -0.22198251 0.00000000 0.00000000 0.50858306
21 0.00000000 0.00000001 0.00000000 0.00000000 -0.00000001
22 0.00063868 0.00000000 0.32045564 0.01822478 0.00000000
23 0.00000000 -0.22198261 0.00000000 0.00000000 0.50858325
24 -0.01123652 0.00000000 0.01822477 -0.32045587 0.00000000
25 0.00000000 -0.52587818 0.00000000 0.00000000 0.21199125
26 0.00000000 -0.49961238 0.00000000 0.00000000 0.59184006
27 0.00000000 -0.23354617 0.00000000 0.00000000 0.95235752
28 0.00000000 1.97189290 0.00000000 0.00000000 -1.57680468
29 0.00000000 -0.72887162 0.00000000 0.00000000 0.22145363
30 -0.00110592 0.00000000 0.01112086 0.00063246 0.00000000
31 0.01945684 0.00000000 0.00063246 -0.01112087 0.00000000
32 0.00000000 -0.00126455 0.00000000 0.00000000 -0.00627859
33 -0.00241620 0.00000000 -0.31873134 -0.01812672 0.00000000
34 0.04250912 0.00000000 -0.01812671 0.31873153 0.00000000
35 0.00000000 0.16385001 0.00000000 0.00000000 0.06907997
36 -0.02747967 0.00000000 -2.90366813 -0.16513578 0.00000000
37 0.48346067 0.00000000 -0.16513575 2.90366858 0.00000000
38 0.00000000 1.34019829 0.00000000 0.00000000 1.98767474
39 0.00000000 -0.02968835 0.00000000 0.00000000 0.04318118
40 0.00000000 -0.00000000 0.00000000 0.00000000 0.00000000
41 0.00019171 0.00000000 -0.00063884 -0.00003633 0.00000000
42 0.00000000 -0.02968834 0.00000000 0.00000000 0.04318116
43 -0.00337286 0.00000000 -0.00003633 0.00063884 0.00000000
44 0.00000000 -0.03676431 0.00000000 0.00000000 0.05853710
45 0.00000000 -0.22198251 0.00000000 0.00000000 0.50858306
46 0.00000000 0.00000001 0.00000000 0.00000000 -0.00000001
47 -0.00063868 0.00000000 0.32045564 0.01822478 0.00000000
48 0.00000000 -0.22198261 0.00000000 0.00000000 0.50858325
49 0.01123652 0.00000000 0.01822477 -0.32045587 0.00000000
50 0.00000000 -0.52587818 0.00000000 0.00000000 0.21199125
11 12 13 14 15
1 -0.51845706 0.82888246 0.00000037 0.00000004 -0.06619284
2 -3.14361702 2.38239869 0.00000024 0.00000003 0.60163203
3 -59.69228058 -84.51138631 -0.00000280 -0.00000032 2.17266465
4 -3.83917951 0.53833114 0.00000039 0.00000004 -0.38866300
5 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
6 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
7 -0.00271471 -0.04140515 -0.00000003 -0.00000000 0.06911803
8 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
9 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
10 -1.27838081 -0.73703311 0.00000011 0.00000001 -0.33635600
11 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
12 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
13 -14.42781501 -17.65200554 0.00000004 0.00000000 -1.76539069
14 0.00908670 0.08094148 -0.02575835 0.00003317 -0.06602470
15 0.00000000 0.00000000 -0.00003828 -0.02974318 -0.00000000
16 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
17 0.00908669 0.08094147 0.02575855 -0.00003314 -0.06602467
18 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
19 -0.04768233 0.02392394 0.00000012 0.00000001 -0.07913132
20 0.41030930 1.99869199 0.46821596 -0.00060254 -0.37868404
21 -0.00000001 -0.00000002 0.00069587 0.54064813 0.00000003
22 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
23 0.41030938 1.99869222 -0.46821415 0.00060274 -0.37868456
24 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
25 -0.36286276 1.51730160 0.00000120 0.00000014 -1.87888950
26 0.51845706 -0.82888246 0.00000037 0.00000004 -0.06619284
27 3.14361702 -2.38239869 0.00000024 0.00000003 0.60163203
28 59.69228058 84.51138631 -0.00000280 -0.00000032 2.17266464
29 3.83917951 -0.53833114 0.00000039 0.00000004 -0.38866300
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
31 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
32 -0.00271471 -0.04140515 0.00000003 0.00000000 -0.06911803
33 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
34 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
35 -1.27838081 -0.73703311 -0.00000011 -0.00000001 0.33635600
36 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
37 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
38 -14.42781501 -17.65200554 -0.00000004 -0.00000000 1.76539069
39 -0.00908670 -0.08094148 -0.02575835 0.00003317 -0.06602470
40 -0.00000000 -0.00000000 -0.00003828 -0.02974318 -0.00000000
41 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
42 -0.00908669 -0.08094147 0.02575855 -0.00003314 -0.06602467
43 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
44 0.04768233 -0.02392394 0.00000012 0.00000001 -0.07913132
45 -0.41030930 -1.99869199 0.46821596 -0.00060254 -0.37868404
46 0.00000001 0.00000002 0.00069587 0.54064813 0.00000003
47 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
48 -0.41030938 -1.99869222 -0.46821415 0.00060274 -0.37868456
49 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
50 0.36286276 -1.51730160 0.00000120 0.00000014 -1.87888950
16 17 18 19 20
1 0.00000000 0.00000000 0.00000000 0.00000000 -0.25185000
2 0.00000000 0.00000000 0.00000000 0.00000000 -0.89383254
3 0.00000000 0.00000000 0.00000000 0.00000000 2.62924759
4 0.00000000 0.00000000 0.00000000 0.00000000 -0.22426504
5 -0.02213029 -0.00126117 -0.06321113 -0.00358806 0.00000000
6 -0.00126117 0.02213027 -0.00358806 0.06321114 0.00000000
7 0.00000000 0.00000000 0.00000000 0.00000000 0.00027226
8 0.62937433 0.03586714 0.89989291 0.05108073 0.00000000
9 0.03586714 -0.62937434 0.05108073 -0.89989290 0.00000000
10 0.00000000 0.00000000 0.00000000 0.00000000 0.14651627
11 -0.42220874 -0.02406107 2.82678598 0.16045717 0.00000000
12 -0.02406107 0.42220874 0.16045719 -2.82678556 0.00000000
13 0.00000000 0.00000000 0.00000000 0.00000000 1.64008211
14 0.00000000 0.00000000 0.00000000 0.00000000 -0.12769010
15 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000
16 -0.00563517 -0.00032114 0.01514468 0.00085966 0.00000000
17 0.00000000 0.00000000 0.00000000 0.00000000 -0.12769008
18 -0.00032114 0.00563517 0.00085966 -0.01514469 0.00000000
19 0.00000000 0.00000000 0.00000000 0.00000000 -0.13495492
20 0.00000000 0.00000000 0.00000000 0.00000000 -1.36087794
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000003
22 0.16693167 0.00951319 1.36803461 0.07765391 0.00000000
23 0.00000000 0.00000000 0.00000000 0.00000000 -1.36087832
24 0.00951320 -0.16693162 0.07765391 -1.36803457 0.00000000
25 0.00000000 0.00000000 0.00000000 0.00000000 -0.18501741
26 0.00000000 0.00000000 0.00000000 0.00000000 -0.25185000
27 0.00000000 0.00000000 0.00000000 0.00000000 -0.89383254
28 0.00000000 0.00000000 0.00000000 0.00000000 2.62924759
29 0.00000000 0.00000000 0.00000000 0.00000000 -0.22426504
30 -0.02213029 -0.00126117 0.06321113 0.00358806 0.00000000
31 -0.00126117 0.02213027 0.00358806 -0.06321114 0.00000000
32 0.00000000 0.00000000 0.00000000 0.00000000 -0.00027226
33 0.62937433 0.03586714 -0.89989291 -0.05108073 0.00000000
34 0.03586714 -0.62937434 -0.05108073 0.89989290 0.00000000
35 0.00000000 0.00000000 0.00000000 0.00000000 -0.14651627
36 -0.42220874 -0.02406107 -2.82678598 -0.16045717 0.00000000
37 -0.02406107 0.42220874 -0.16045719 2.82678556 0.00000000
38 0.00000000 0.00000000 0.00000000 0.00000000 -1.64008211
39 0.00000000 0.00000000 0.00000000 0.00000000 -0.12769010
40 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000
41 0.00563517 0.00032114 0.01514468 0.00085966 0.00000000
42 0.00000000 0.00000000 0.00000000 0.00000000 -0.12769008
43 0.00032114 -0.00563517 0.00085966 -0.01514469 0.00000000
44 0.00000000 0.00000000 0.00000000 0.00000000 -0.13495492
45 0.00000000 0.00000000 0.00000000 0.00000000 -1.36087794
46 0.00000000 0.00000000 0.00000000 0.00000000 0.00000003
47 -0.16693167 -0.00951319 1.36803461 0.07765391 0.00000000
48 0.00000000 0.00000000 0.00000000 0.00000000 -1.36087832
49 -0.00951320 0.16693162 0.07765391 -1.36803457 0.00000000
50 0.00000000 0.00000000 0.00000000 0.00000000 -0.18501741
21 22 23 24 25
1 0.24569680 0.00000002 -0.00000014 0.00000000 0.00000000
2 -9.81463525 -0.00000053 0.00000463 0.00000000 0.00000000
3 -33.36436378 -0.00000702 0.00006109 0.00000000 0.00000000
4 -2.10128148 -0.00000002 0.00000014 0.00000000 0.00000000
5 0.00000000 0.00000000 0.00000000 -0.04143235 -0.00235488
6 0.00000000 0.00000000 0.00000000 -0.00235488 0.04143234
7 -0.05044462 -0.00000001 0.00000005 0.00000000 0.00000000
8 0.00000000 0.00000000 0.00000000 0.59892402 0.03404088
9 0.00000000 0.00000000 0.00000000 0.03404088 -0.59892399
10 -3.77686460 -0.00000032 0.00000276 0.00000000 0.00000000
11 0.00000000 0.00000000 0.00000000 -0.18016653 -0.01024007
12 0.00000000 0.00000000 0.00000000 -0.01024008 0.18016651
13 -8.62300677 -0.00000147 0.00001281 0.00000000 0.00000000
14 -0.00381187 -0.00004261 0.04039486 0.00000000 0.00000000
15 0.00000000 -0.04664414 -0.00004922 0.00000000 0.00000000
16 0.00000000 0.00000000 0.00000000 0.03055286 0.00173652
17 -0.00381188 0.00004264 -0.04039508 0.00000000 0.00000000
18 0.00000000 0.00000000 0.00000000 0.00173652 -0.03055285
19 -0.19325970 -0.00000000 0.00000004 0.00000000 0.00000000
20 0.08645672 0.00141971 -1.34509152 0.00000000 0.00000000
21 -0.00000002 1.55317484 0.00163898 0.00000000 0.00000000
22 0.00000000 0.00000000 0.00000000 -1.16070088 -0.06597043
23 0.08645708 -0.00141909 1.34508617 0.00000000 0.00000000
24 0.00000000 0.00000000 0.00000000 -0.06597043 1.16070088
25 -2.46372676 0.00000005 -0.00000041 0.00000000 0.00000000
26 -0.24569680 -0.00000002 0.00000014 0.00000000 0.00000000
27 9.81463525 0.00000053 -0.00000463 0.00000000 0.00000000
28 33.36436378 0.00000702 -0.00006109 0.00000000 0.00000000
29 2.10128148 0.00000002 -0.00000014 0.00000000 0.00000000
30 0.00000000 0.00000000 0.00000000 -0.04143235 -0.00235488
31 0.00000000 0.00000000 0.00000000 -0.00235488 0.04143234
32 -0.05044462 -0.00000001 0.00000005 0.00000000 0.00000000
33 0.00000000 0.00000000 0.00000000 0.59892402 0.03404088
34 0.00000000 0.00000000 0.00000000 0.03404088 -0.59892399
35 -3.77686460 -0.00000032 0.00000276 0.00000000 0.00000000
36 0.00000000 0.00000000 0.00000000 -0.18016653 -0.01024007
37 0.00000000 0.00000000 0.00000000 -0.01024008 0.18016651
38 -8.62300677 -0.00000147 0.00001281 0.00000000 0.00000000
39 0.00381187 0.00004261 -0.04039486 0.00000000 0.00000000
40 -0.00000000 0.04664414 0.00004922 0.00000000 0.00000000
41 0.00000000 0.00000000 0.00000000 -0.03055286 -0.00173652
42 0.00381188 -0.00004264 0.04039508 0.00000000 0.00000000
43 0.00000000 0.00000000 0.00000000 -0.00173652 0.03055285
44 0.19325970 0.00000000 -0.00000004 0.00000000 0.00000000
45 -0.08645672 -0.00141971 1.34509152 0.00000000 0.00000000
46 0.00000002 -1.55317484 -0.00163898 0.00000000 0.00000000
47 0.00000000 0.00000000 0.00000000 1.16070088 0.06597043
48 -0.08645708 0.00141909 -1.34508617 0.00000000 0.00000000
49 0.00000000 0.00000000 0.00000000 0.06597043 -1.16070088
50 2.46372676 -0.00000005 0.00000041 0.00000000 0.00000000
26 27 28 29 30
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2 -5.92823822 2.18063158 0.00000000 0.00000000 -28.70719949
3 -75.22341302 1.23658519 0.00000000 0.00000000 -36.92531671
4 0.15676688 -0.18904369 0.00000000 0.00000000 -1.07834943
5 0.00000000 0.00000000 -0.06616793 0.00372806 0.00000000
6 0.00000000 0.00000000 -0.00372806 -0.06616790 0.00000000
7 -0.07276482 0.07404036 0.00000000 0.00000000 -0.08732211
8 0.00000000 0.00000000 3.70043819 -0.20849172 0.00000000
9 0.00000000 0.00000000 0.20849172 3.70043811 0.00000000
10 -3.62403560 -2.19299768 0.00000000 0.00000000 -13.27941673
11 0.00000000 0.00000000 1.99103237 -0.11217962 0.00000000
12 0.00000000 0.00000000 0.11217963 1.99103230 0.00000000
13 -15.43408515 -1.49667981 0.00000000 0.00000000 -8.56998558
14 0.19053319 -0.05263551 0.00000000 0.00000000 0.04523022
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
16 0.00000000 0.00000000 0.08471362 -0.00477297 0.00000000
17 0.19053314 -0.05263552 0.00000000 0.00000000 0.04523021
18 0.00000000 0.00000000 0.00477297 0.08471361 0.00000000
19 -0.01652774 -0.12607511 0.00000000 0.00000000 -0.37525407
20 3.92025345 -0.18016780 0.00000000 0.00000000 1.82598390
21 -0.00000011 -0.00000000 0.00000000 0.00000000 0.00000000
22 0.00000000 0.00000000 1.85117008 -0.10429944 0.00000000
23 3.92025518 -0.18016779 0.00000000 0.00000000 1.82598388
24 0.00000000 0.00000000 0.10429944 1.85117005 0.00000000
25 0.94942786 -2.46108342 0.00000000 0.00000000 -2.02376206
26 -0.20798167 -0.41937914 0.00000000 0.00000000 1.35315496
27 5.92823822 2.18063158 0.00000000 0.00000000 28.70719949
28 75.22341302 1.23658518 0.00000000 0.00000000 36.92531671
29 -0.15676688 -0.18904369 0.00000000 0.00000000 1.07834943
30 0.00000000 0.00000000 0.06616793 -0.00372806 0.00000000
31 0.00000000 0.00000000 0.00372806 0.06616790 0.00000000
32 -0.07276482 -0.07404036 0.00000000 0.00000000 -0.08732211
33 0.00000000 0.00000000 -3.70043819 0.20849172 0.00000000
34 0.00000000 0.00000000 -0.20849172 -3.70043811 0.00000000
35 -3.62403560 2.19299768 0.00000000 0.00000000 -13.27941673
36 0.00000000 0.00000000 -1.99103237 0.11217962 0.00000000
37 0.00000000 0.00000000 -0.11217963 -1.99103230 0.00000000
38 -15.43408515 1.49667981 0.00000000 0.00000000 -8.56998558
39 -0.19053319 -0.05263551 0.00000000 0.00000000 -0.04523022
40 -0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000
41 0.00000000 0.00000000 0.08471362 -0.00477297 0.00000000
42 -0.19053314 -0.05263552 0.00000000 0.00000000 -0.04523021
43 0.00000000 0.00000000 0.00477297 0.08471361 0.00000000
44 0.01652774 -0.12607511 0.00000000 0.00000000 0.37525407
45 -3.92025345 -0.18016780 0.00000000 0.00000000 -1.82598390
46 0.00000011 -0.00000000 0.00000000 0.00000000 -0.00000000
47 0.00000000 0.00000000 1.85117008 -0.10429944 0.00000000
48 -3.92025518 -0.18016779 0.00000000 0.00000000 -1.82598388
49 0.00000000 0.00000000 0.10429944 1.85117005 0.00000000
50 -0.94942786 -2.46108342 0.00000000 0.00000000 2.02376206
31 32 33 34 35
1 6.60667111 -5.49461533 0.00000000 0.00000000 0.00000027
2 -2.15533688 21.00639671 0.00000000 0.00000000 -0.00000010
3 -2.50299581 47.88372957 0.00000000 0.00000000 -0.00000010
4 0.20639648 -0.43538619 0.00000000 0.00000000 0.00000001
5 0.00000000 0.00000000 -0.03768991 -0.63159564 0.00000000
6 0.00000000 0.00000000 0.63159564 -0.03768991 0.00000000
7 -0.01008419 0.55916116 0.00000000 0.00000000 -0.00000000
8 0.00000000 0.00000000 0.02803051 0.46972639 0.00000000
9 0.00000000 0.00000000 -0.46972642 0.02803051 0.00000000
10 -0.42589207 9.14871259 0.00000000 0.00000000 0.00000000
11 0.00000000 0.00000000 -0.00985729 -0.16518544 0.00000000
12 0.00000000 0.00000000 0.16518544 -0.00985729 0.00000000
13 -0.75006595 9.38302969 0.00000000 0.00000000 -0.00000002
14 0.54015173 -0.66694075 0.00000000 0.00000000 0.59159515
15 -0.00000000 0.00000000 0.00000000 0.00000000 0.00173368
16 0.00000000 0.00000000 -0.01978552 -0.33155958 0.00000000
17 0.54015178 -0.66694079 0.00000000 0.00000000 -0.59159512
18 0.00000000 0.00000000 0.33155957 -0.01978552 0.00000000
19 0.88670245 0.25729008 0.00000000 0.00000000 0.00000004
20 1.57413653 -4.18266546 0.00000000 0.00000000 -0.21664997
21 0.00000000 -0.00000000 0.00000000 0.00000000 -0.00063490
22 0.00000000 0.00000000 0.00971998 0.16288437 0.00000000
23 1.57413652 -4.18266543 0.00000000 0.00000000 0.21665010
24 0.00000000 0.00000000 -0.16288437 0.00971998 0.00000000
25 0.79660181 -1.36864884 0.00000000 0.00000000 0.00000004
26 6.60667111 5.49461533 0.00000000 0.00000000 0.00000027
27 -2.15533688 -21.00639671 0.00000000 0.00000000 -0.00000010
28 -2.50299581 -47.88372957 0.00000000 0.00000000 -0.00000010
29 0.20639648 0.43538619 0.00000000 0.00000000 0.00000001
30 0.00000000 0.00000000 -0.03768991 -0.63159564 0.00000000
31 0.00000000 0.00000000 0.63159564 -0.03768991 0.00000000
32 0.01008419 0.55916116 0.00000000 0.00000000 0.00000000
33 0.00000000 0.00000000 0.02803051 0.46972639 0.00000000
34 0.00000000 0.00000000 -0.46972642 0.02803051 0.00000000
35 0.42589207 9.14871259 0.00000000 0.00000000 -0.00000000
36 0.00000000 0.00000000 -0.00985729 -0.16518544 0.00000000
37 0.00000000 0.00000000 0.16518544 -0.00985729 0.00000000
38 0.75006595 9.38302969 0.00000000 0.00000000 0.00000002
39 0.54015173 0.66694075 0.00000000 0.00000000 0.59159515
40 -0.00000000 -0.00000000 0.00000000 0.00000000 0.00173368
41 0.00000000 0.00000000 0.01978552 0.33155958 0.00000000
42 0.54015178 0.66694079 0.00000000 0.00000000 -0.59159512
43 0.00000000 0.00000000 -0.33155957 0.01978552 0.00000000
44 0.88670245 -0.25729008 0.00000000 0.00000000 0.00000004
45 1.57413653 4.18266546 0.00000000 0.00000000 -0.21664997
46 0.00000000 0.00000000 0.00000000 0.00000000 -0.00063490
47 0.00000000 0.00000000 -0.00971998 -0.16288437 0.00000000
48 1.57413652 4.18266543 0.00000000 0.00000000 0.21665010
49 0.00000000 0.00000000 0.16288437 -0.00971998 0.00000000
50 0.79660181 1.36864884 0.00000000 0.00000000 0.00000004
36 37 38 39 40
1 -0.00000003 0.05840666 -0.00000019 -0.00000002 0.00000000
2 0.00000001 -1.87246336 0.00000005 0.00000000 0.00000000
3 0.00000001 -0.63018003 0.00000082 0.00000009 0.00000000
4 -0.00000000 0.08584751 -0.00000002 -0.00000000 0.00000000
5 0.00000000 0.00000000 0.00000000 0.00000000 -0.69141131
6 0.00000000 0.00000000 0.00000000 0.00000000 -0.04402398
7 0.00000000 -1.00187623 0.00000003 0.00000000 0.00000000
8 0.00000000 0.00000000 0.00000000 0.00000000 0.47498291
9 0.00000000 0.00000000 0.00000000 0.00000000 0.03024341
10 -0.00000000 2.16388936 0.00000000 -0.00000000 0.00000000
11 0.00000000 0.00000000 0.00000000 0.00000000 -0.11368187
12 0.00000000 0.00000000 0.00000000 0.00000000 -0.00723842
13 0.00000000 0.72962901 0.00000015 0.00000002 0.00000000
14 0.00150141 0.06098253 -0.82017117 0.00153214 0.00000000
15 -0.68311523 0.00000000 -0.00176916 -0.94705209 0.00000000
16 0.00000000 0.00000000 0.00000000 0.00000000 0.61263255
17 -0.00150141 0.06098253 0.82017116 -0.00153214 0.00000000
18 0.00000000 0.00000000 0.00000000 0.00000000 0.03900793
19 -0.00000000 0.52296467 -0.00000001 -0.00000000 0.00000000
20 -0.00054984 0.13329247 0.46261294 -0.00086420 0.00000000
21 0.25016601 0.00000000 0.00099788 0.53417943 0.00000000
22 0.00000000 0.00000000 0.00000000 0.00000000 -0.37152993
23 0.00054983 0.13329247 -0.46261311 0.00086418 0.00000000
24 0.00000000 0.00000000 0.00000000 0.00000000 -0.02365629
25 -0.00000000 1.57398448 -0.00000006 -0.00000001 0.00000000
26 -0.00000003 0.05840666 0.00000019 0.00000002 0.00000000
27 0.00000001 -1.87246336 -0.00000005 -0.00000000 0.00000000
28 0.00000001 -0.63018003 -0.00000082 -0.00000009 0.00000000
29 -0.00000000 0.08584751 0.00000002 0.00000000 0.00000000
30 0.00000000 0.00000000 0.00000000 0.00000000 -0.69141131
31 0.00000000 0.00000000 0.00000000 0.00000000 -0.04402398
32 -0.00000000 1.00187623 0.00000003 0.00000000 0.00000000
33 0.00000000 0.00000000 0.00000000 0.00000000 0.47498291
34 0.00000000 0.00000000 0.00000000 0.00000000 0.03024341
35 0.00000000 -2.16388936 0.00000000 -0.00000000 0.00000000
36 0.00000000 0.00000000 0.00000000 0.00000000 -0.11368187
37 0.00000000 0.00000000 0.00000000 0.00000000 -0.00723842
38 -0.00000000 -0.72962901 0.00000015 0.00000002 0.00000000
39 0.00150141 0.06098253 0.82017117 -0.00153214 0.00000000
40 -0.68311523 0.00000000 0.00176916 0.94705209 0.00000000
41 0.00000000 0.00000000 0.00000000 0.00000000 -0.61263255
42 -0.00150141 0.06098253 -0.82017116 0.00153214 0.00000000
43 0.00000000 0.00000000 0.00000000 0.00000000 -0.03900793
44 -0.00000000 0.52296467 0.00000001 0.00000000 0.00000000
45 -0.00054984 0.13329247 -0.46261294 0.00086420 0.00000000
46 0.25016601 0.00000000 -0.00099788 -0.53417943 0.00000000
47 0.00000000 0.00000000 0.00000000 0.00000000 0.37152993
48 0.00054983 0.13329247 0.46261311 -0.00086418 0.00000000
49 0.00000000 0.00000000 0.00000000 0.00000000 0.02365629
50 -0.00000000 1.57398448 0.00000006 0.00000001 0.00000000
41 42 43 44 45
1 0.00000000 0.00000000 0.00000000 -3.97401600 -4.77978576
2 0.00000000 0.00000000 0.00000000 -20.03328796 3.97095541
3 0.00000000 0.00000000 0.00000000 -10.57892230 1.99923323
4 0.00000000 0.00000000 0.00000000 -0.74566677 -0.16317292
5 -0.04402398 -0.60447405 -0.03587068 0.00000000 0.00000000
6 0.69141130 -0.03587068 0.60447407 0.00000000 0.00000000
7 0.00000000 0.00000000 0.00000000 0.27364093 -0.09792011
8 0.03024341 3.27122553 0.19412094 0.00000000 0.00000000
9 -0.47498292 0.19412094 -3.27122560 0.00000000 0.00000000
10 0.00000000 0.00000000 0.00000000 -9.98105757 0.66810584
11 -0.00723842 0.75044928 0.04453313 0.00000000 0.00000000
12 0.11368187 0.04453313 -0.75044930 0.00000000 0.00000000
13 0.00000000 0.00000000 0.00000000 -2.87046683 0.38400270
14 0.00000000 0.00000000 0.00000000 0.00700414 -1.77200653
15 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000
16 0.03900793 1.00708023 0.05976211 0.00000000 0.00000000
17 0.00000000 0.00000000 0.00000000 0.00700410 -1.77200652
18 -0.61263255 0.05976212 -1.00708022 0.00000000 0.00000000
19 0.00000000 0.00000000 0.00000000 -1.64109453 -1.26314912
20 0.00000000 0.00000000 0.00000000 0.25937084 -1.39764553
21 0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000
22 -0.02365629 1.02234395 0.06066790 0.00000000 0.00000000
23 0.00000000 0.00000000 0.00000000 0.25937086 -1.39764553
24 0.37152994 0.06066790 -1.02234397 0.00000000 0.00000000
25 0.00000000 0.00000000 0.00000000 -1.76926564 -0.89491322
26 0.00000000 0.00000000 0.00000000 3.97401600 -4.77978576
27 0.00000000 0.00000000 0.00000000 20.03328796 3.97095541
28 0.00000000 0.00000000 0.00000000 10.57892230 1.99923323
29 0.00000000 0.00000000 0.00000000 0.74566677 -0.16317292
30 -0.04402398 0.60447405 0.03587068 0.00000000 0.00000000
31 0.69141130 0.03587068 -0.60447407 0.00000000 0.00000000
32 0.00000000 0.00000000 0.00000000 0.27364093 0.09792011
33 0.03024341 -3.27122553 -0.19412094 0.00000000 0.00000000
34 -0.47498292 -0.19412094 3.27122560 0.00000000 0.00000000
35 0.00000000 0.00000000 0.00000000 -9.98105757 -0.66810584
36 -0.00723842 -0.75044928 -0.04453313 0.00000000 0.00000000
37 0.11368187 -0.04453313 0.75044930 0.00000000 0.00000000
38 0.00000000 0.00000000 0.00000000 -2.87046683 -0.38400270
39 0.00000000 0.00000000 0.00000000 -0.00700414 -1.77200653
40 0.00000000 0.00000000 0.00000000 -0.00000000 -0.00000000
41 -0.03900793 1.00708023 0.05976211 0.00000000 0.00000000
42 0.00000000 0.00000000 0.00000000 -0.00700410 -1.77200652
43 0.61263255 0.05976212 -1.00708022 0.00000000 0.00000000
44 0.00000000 0.00000000 0.00000000 1.64109453 -1.26314912
45 0.00000000 0.00000000 0.00000000 -0.25937084 -1.39764553
46 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
47 0.02365629 1.02234395 0.06066790 0.00000000 0.00000000
48 0.00000000 0.00000000 0.00000000 -0.25937086 -1.39764553
49 -0.37152994 0.06066790 -1.02234397 0.00000000 0.00000000
50 0.00000000 0.00000000 0.00000000 1.76926564 -0.89491322
46 47 48 49 50
1 0.00000000 0.00000000 2.60195931 -5.93497451 14.49882209
2 0.00000000 0.00000000 -19.06187801 0.24287260 9.67942406
3 0.00000000 0.00000000 -31.35349617 0.32465262 -4.38587859
4 0.00000000 0.00000000 0.35916949 -0.03813980 0.65282525
5 0.06313444 -1.11851057 0.00000000 0.00000000 0.00000000
6 -1.11851057 -0.06313444 0.00000000 0.00000000 0.00000000
7 0.00000000 0.00000000 -0.40949806 -0.19049974 3.00533590
8 -0.00589517 0.10444069 0.00000000 0.00000000 0.00000000
9 0.10444069 0.00589517 0.00000000 0.00000000 0.00000000
10 0.00000000 0.00000000 -7.29389202 1.11361809 6.06693649
11 -0.02700373 0.47840697 0.00000000 0.00000000 0.00000000
12 0.47840697 0.02700373 0.00000000 0.00000000 0.00000000
13 0.00000000 0.00000000 -6.01718377 0.02723872 -0.25343918
14 0.00000000 0.00000000 1.77704517 -0.49654410 0.84596499
15 0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000
16 0.07333573 -1.29923996 0.00000000 0.00000000 0.00000000
17 0.00000000 0.00000000 1.77704516 -0.49654410 0.84596499
18 -1.29923997 -0.07333573 0.00000000 0.00000000 0.00000000
19 0.00000000 0.00000000 0.61654760 1.22443163 3.61297148
20 0.00000000 0.00000000 3.28359778 -0.20769943 1.01937816
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
22 -0.01764102 0.31253412 0.00000000 0.00000000 0.00000000
23 0.00000000 0.00000000 3.28359777 -0.20769943 1.01937816
24 0.31253412 0.01764102 0.00000000 0.00000000 0.00000000
25 0.00000000 0.00000000 1.35236848 0.10744952 1.86142947
26 0.00000000 0.00000000 -2.60195931 -5.93497451 -14.49882209
27 0.00000000 0.00000000 19.06187801 0.24287260 -9.67942406
28 0.00000000 0.00000000 31.35349617 0.32465262 4.38587859
29 0.00000000 0.00000000 -0.35916949 -0.03813980 -0.65282525
30 -0.06313444 1.11851057 0.00000000 0.00000000 0.00000000
31 1.11851057 0.06313444 0.00000000 0.00000000 0.00000000
32 0.00000000 0.00000000 -0.40949806 0.19049974 3.00533590
33 0.00589517 -0.10444069 0.00000000 0.00000000 0.00000000
34 -0.10444069 -0.00589517 0.00000000 0.00000000 0.00000000
35 0.00000000 0.00000000 -7.29389202 -1.11361809 6.06693649
36 0.02700373 -0.47840697 0.00000000 0.00000000 0.00000000
37 -0.47840697 -0.02700373 0.00000000 0.00000000 0.00000000
38 0.00000000 0.00000000 -6.01718377 -0.02723872 -0.25343918
39 0.00000000 0.00000000 -1.77704517 -0.49654410 -0.84596499
40 0.00000000 0.00000000 -0.00000000 -0.00000000 -0.00000000
41 0.07333573 -1.29923996 0.00000000 0.00000000 0.00000000
42 0.00000000 0.00000000 -1.77704516 -0.49654410 -0.84596499
43 -1.29923997 -0.07333573 0.00000000 0.00000000 0.00000000
44 0.00000000 0.00000000 -0.61654760 1.22443163 -3.61297148
45 0.00000000 0.00000000 -3.28359778 -0.20769943 -1.01937816
46 0.00000000 0.00000000 -0.00000000 0.00000000 0.00000000
47 -0.01764102 0.31253412 0.00000000 0.00000000 0.00000000
48 0.00000000 0.00000000 -3.28359777 -0.20769943 -1.01937816
49 0.31253412 0.01764102 0.00000000 0.00000000 0.00000000
50 0.00000000 0.00000000 -1.35236848 0.10744952 -1.86142947
---------------------------------------
Kohn-Sham orbital energies
---------------------------------------
1
1 -0.56197837
2 -0.07037582
3 -0.02799746
4 0.03244085
5 0.03748209
6 0.03748223
7 0.13467583
8 0.17108578
9 0.17108586
10 0.19764803
11 0.24200802
12 0.35573912
13 0.55174608
14 0.55174689
15 0.59175901
16 0.59724626
17 0.59724631
18 0.66391829
19 0.66391841
20 0.74079046
21 0.79977741
22 0.83234152
23 0.83234244
24 0.84255095
25 0.84255111
26 0.99873791
27 1.46365364
28 1.59410048
29 1.59410054
30 1.99059457
31 2.46399456
32 2.62527122
33 3.03695962
34 3.03695963
35 3.09116045
36 3.09116194
37 3.71781555
38 3.89555073
39 3.89555294
40 3.90186306
41 3.90186308
42 3.99792384
43 3.99792387
44 4.63237184
45 5.01898610
46 5.19089656
47 5.19089666
48 5.21566785
49 5.43183065
50 9.33877811
-------------------------------------------------
ENSEMBLE ENERGIES
-------------------------------------------------
Ensemble energy: -0.8849791871 au
GIC Ensemble energy: -0.7659332922 au
-------------------------------------------------
-------------------------------------------------
INDIVIDUAL KINETIC ENERGIES
-------------------------------------------------
Kinetic energy state 1: 1.3005219675 au
Kinetic energy state 2: 0.6418868214 au
-------------------------------------------------
-------------------------------------------------
INDIVIDUAL POTENTIAL ENERGIES
-------------------------------------------------
Potential energy state 1: -3.8456311339 au
Potential energy state 2: -1.6759475718 au
-------------------------------------------------
-------------------------------------------------
INDIVIDUAL HARTREE ENERGIES
-------------------------------------------------
Hartree energy state 1: 1.4163152571 au
Hartree energy state 2: 0.5622616409 au
-------------------------------------------------
-------------------------------------------------
INDIVIDUAL EXCHANGE ENERGIES
-------------------------------------------------
Exchange energy state 1: -0.6546542685 au
Exchange energy state 2: -0.2081882987 au
-------------------------------------------------
-------------------------------------------------
INDIVIDUAL CORRELATION ENERGIES
-------------------------------------------------
Correlation energy state 1: -0.0958279669 au
Correlation energy state 2: -0.0591254846 au
-------------------------------------------------
-------------------------------------------------
ENSEMBLE DERIVATIVE CONTRIBUTIONS
-------------------------------------------------
x ensemble derivative state 1: 0.0497691434 au
c ensemble derivative state 1: 0.0000000000 au
xc ensemble derivative state 1: 0.0497691434 au
x ensemble derivative state 2: -0.0924284092 au
c ensemble derivative state 2: 0.0000000000 au
xc ensemble derivative state 2: -0.0924284092 au
-------------------------------------------------
-------------------------------------------------
INDIVIDUAL AND EXCITATION ENERGIES
-------------------------------------------------
Individual energy state 1: -1.1152212870 au
Individual energy state 2: -0.1172555876 au
-------------------------------------------------
Excitation energy 1 -> 2: 0.9979656993 au
x energy contribution : 0.4464659698 au
c energy contribution : 0.0367024823 au
xc energy contribution : 0.4831684521 au
x ensemble derivative : -0.1421975526 au
c ensemble derivative : 0.0000000000 au
xc ensemble derivative : -0.1421975526 au
-------------------------------------------------
Excitation energy 1 -> 2: 27.1560298788 eV
x energy contribution : 12.1489578490 eV
c energy contribution : 0.9987254140 eV
xc energy contribution : 13.1476832630 eV
x ensemble derivative : -3.8693924953 eV
c ensemble derivative : 0.0000000000 eV
xc ensemble derivative : -3.8693924953 eV
-------------------------------------------------
Total CPU time for GOC-RKS = 40.296 seconds
Reference in New Issue Copy Permalink