940 lines
60 KiB
Plaintext
940 lines
60 KiB
Plaintext
|
|
******************************************
|
|
* 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 0.017939 seconds
|
|
1
|
|
2
|
|
3
|
|
4
|
|
7
|
|
10
|
|
13
|
|
19
|
|
25
|
|
26
|
|
27
|
|
28
|
|
29
|
|
32
|
|
35
|
|
38
|
|
44
|
|
Computed ERIs in 1.057879 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 | 16.6455894325 | -0.7939001645 | -0.1045299869 | 0.051649 | 2.000018 |
|
|
| 2 | -1.0891599662 | -0.5293317570 | -0.0892191264 | 0.025796 | 2.000000 |
|
|
| 3 | -1.0904311239 | -0.5367966031 | -0.0899461398 | 0.014524 | 2.000000 |
|
|
| 4 | -1.0907963415 | -0.5398945999 | -0.0903173051 | 0.002226 | 2.000000 |
|
|
| 5 | -1.0908084974 | -0.5412912876 | -0.0904517140 | 0.000026 | 2.000000 |
|
|
| 6 | -1.0908085050 | -0.5412901993 | -0.0904526199 | 0.000002 | 2.000000 |
|
|
------------------------------------------------------------------------------------------
|
|
|
|
-------------------------------------------------
|
|
Summary
|
|
-------------------------------------------------
|
|
One-electron energy: -2.3835905908 au
|
|
Kinetic energy: 1.0908571167 au
|
|
Potential energy: -3.4744477074 au
|
|
-------------------------------------------------
|
|
Two-electron energy: 0.5784963715 au
|
|
Coulomb energy: 1.2102391907 au
|
|
Exchange energy: -0.5412901993 au
|
|
Correlation energy: -0.0904526199 au
|
|
-------------------------------------------------
|
|
Electronic energy: -1.8050942192 au
|
|
Nuclear repulsion: 0.7142857143 au
|
|
Kohn-Sham energy: -1.0908085050 au
|
|
-------------------------------------------------
|
|
KS HOMO energy: -11.557507 eV
|
|
KS LUMO energy: -0.529977 eV
|
|
KS HOMO-LUMO gap: 11.027530 eV
|
|
-------------------------------------------------
|
|
|
|
-----------------------------------------
|
|
Kohn-Sham orbital coefficients
|
|
-----------------------------------------
|
|
1 2 3 4 5
|
|
1 -0.83034991 -0.25350652 0.14019317 0.25067602 0.00000000
|
|
2 -0.28181906 -0.20457400 0.02386786 -0.70514724 0.00000000
|
|
3 -0.11762357 1.04678917 0.47655083 -5.32661129 0.00000000
|
|
4 -0.00329700 -3.24757283 -0.67603764 -5.00573140 0.00000000
|
|
5 0.00000000 0.00000000 0.00000000 0.00000000 0.00112275
|
|
6 0.00000000 0.00000000 0.00000000 0.00000000 -0.01945269
|
|
7 -0.01152597 0.00766169 0.00550010 -0.01113945 0.00000000
|
|
8 0.00000000 0.00000000 0.00000000 0.00000000 0.00047230
|
|
9 0.00000000 0.00000000 0.00000000 0.00000000 -0.00818299
|
|
10 -0.01345077 0.03299607 0.00463775 -0.32103254 0.00000000
|
|
11 0.00000000 0.00000000 0.00000000 0.00000000 0.02905432
|
|
12 0.00000000 0.00000000 0.00000000 0.00000000 -0.50339280
|
|
13 -0.00113325 0.36227441 0.07463256 -1.95153177 0.00000000
|
|
14 -0.00005863 -0.00141370 -0.01050214 -0.00911482 0.00000000
|
|
15 0.00000000 0.00000000 -0.00000000 -0.00000000 0.00000000
|
|
16 0.00000000 0.00000000 0.00000000 0.00000000 0.00012225
|
|
17 -0.00005871 -0.00141372 -0.01050212 -0.00911479 0.00000000
|
|
18 0.00000000 0.00000000 0.00000000 0.00000000 -0.00211806
|
|
19 -0.00122262 -0.00027625 -0.01111076 -0.02282113 0.00000000
|
|
20 -0.00489296 -0.03775250 -0.08358625 -0.10441542 0.00000000
|
|
21 0.00000001 0.00000001 0.00000000 -0.00000001 0.00000000
|
|
22 0.00000000 0.00000000 0.00000000 0.00000000 -0.00017044
|
|
23 -0.00489304 -0.03775264 -0.08358632 -0.10441529 0.00000000
|
|
24 0.00000000 0.00000000 0.00000000 0.00000000 0.00295300
|
|
25 -0.00480777 -0.03232763 -0.08278887 -0.26061990 0.00000000
|
|
26 -0.83034991 0.25350652 0.14019317 -0.25067602 0.00000000
|
|
27 -0.28181906 0.20457400 0.02386786 0.70514724 0.00000000
|
|
28 -0.11762357 -1.04678917 0.47655083 5.32661129 0.00000000
|
|
29 -0.00329700 3.24757283 -0.67603764 5.00573140 0.00000000
|
|
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00112275
|
|
31 0.00000000 0.00000000 0.00000000 0.00000000 -0.01945269
|
|
32 0.01152597 0.00766169 -0.00550010 -0.01113945 0.00000000
|
|
33 0.00000000 0.00000000 0.00000000 0.00000000 0.00047230
|
|
34 0.00000000 0.00000000 0.00000000 0.00000000 -0.00818299
|
|
35 0.01345077 0.03299607 -0.00463775 -0.32103254 0.00000000
|
|
36 0.00000000 0.00000000 0.00000000 0.00000000 0.02905432
|
|
37 0.00000000 0.00000000 0.00000000 0.00000000 -0.50339280
|
|
38 0.00113325 0.36227441 -0.07463256 -1.95153177 0.00000000
|
|
39 -0.00005863 0.00141370 -0.01050214 0.00911482 0.00000000
|
|
40 0.00000000 -0.00000000 -0.00000000 0.00000000 0.00000000
|
|
41 0.00000000 0.00000000 0.00000000 0.00000000 -0.00012225
|
|
42 -0.00005871 0.00141372 -0.01050212 0.00911479 0.00000000
|
|
43 0.00000000 0.00000000 0.00000000 0.00000000 0.00211806
|
|
44 -0.00122262 0.00027625 -0.01111076 0.02282113 0.00000000
|
|
45 -0.00489296 0.03775250 -0.08358625 0.10441542 0.00000000
|
|
46 0.00000001 -0.00000001 0.00000000 0.00000001 0.00000000
|
|
47 0.00000000 0.00000000 0.00000000 0.00000000 0.00017044
|
|
48 -0.00489304 0.03775264 -0.08358632 0.10441529 0.00000000
|
|
49 0.00000000 0.00000000 0.00000000 0.00000000 -0.00295300
|
|
50 -0.00480777 0.03232763 -0.08278887 0.26061990 0.00000000
|
|
6 7 8 9 10
|
|
1 0.00000000 0.52763588 0.00000000 0.00000000 0.60977203
|
|
2 0.00000000 0.22561422 0.00000000 0.00000000 1.00008241
|
|
3 0.00000000 -2.02538935 0.00000000 0.00000000 -1.69255360
|
|
4 0.00000000 0.66876129 0.00000000 0.00000000 0.22833943
|
|
5 -0.01945268 0.00000000 0.00079112 -0.01355428 0.00000000
|
|
6 -0.00112275 0.00000000 -0.01355427 -0.00079112 0.00000000
|
|
7 0.00000000 -0.00507438 0.00000000 0.00000000 0.00579325
|
|
8 -0.00818300 0.00000000 -0.01994264 0.34167760 0.00000000
|
|
9 -0.00047230 0.00000000 0.34167763 0.01994264 0.00000000
|
|
10 0.00000000 0.17656472 0.00000000 0.00000000 -0.07230097
|
|
11 -0.50339281 0.00000000 -0.17360126 2.97431309 0.00000000
|
|
12 -0.02905432 0.00000000 2.97431306 0.17360126 0.00000000
|
|
13 0.00000000 1.44438889 0.00000000 0.00000000 -2.00217427
|
|
14 0.00000000 0.03219770 0.00000000 0.00000000 0.04710179
|
|
15 0.00000000 -0.00000000 0.00000000 0.00000000 -0.00000000
|
|
16 -0.00211806 0.00000000 0.00000719 -0.00012314 0.00000000
|
|
17 0.00000000 0.03219773 0.00000000 0.00000000 0.04710184
|
|
18 -0.00012225 0.00000000 -0.00012313 -0.00000719 0.00000000
|
|
19 0.00000000 0.03861341 0.00000000 0.00000000 0.06143703
|
|
20 0.00000000 0.23715319 0.00000000 0.00000000 0.55369891
|
|
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000002
|
|
22 0.00295315 0.00000000 -0.02072258 0.35504023 0.00000000
|
|
23 0.00000000 0.23715312 0.00000000 0.00000000 0.55369861
|
|
24 0.00017045 0.00000000 0.35504022 0.02072258 0.00000000
|
|
25 0.00000000 0.59699160 0.00000000 0.00000000 0.23357077
|
|
26 0.00000000 0.52763588 0.00000000 0.00000000 0.60977203
|
|
27 0.00000000 0.22561422 0.00000000 0.00000000 1.00008241
|
|
28 0.00000000 -2.02538935 0.00000000 0.00000000 -1.69255360
|
|
29 0.00000000 0.66876129 0.00000000 0.00000000 0.22833943
|
|
30 -0.01945268 0.00000000 -0.00079112 0.01355428 0.00000000
|
|
31 -0.00112275 0.00000000 0.01355427 0.00079112 0.00000000
|
|
32 0.00000000 0.00507438 0.00000000 0.00000000 -0.00579325
|
|
33 -0.00818300 0.00000000 0.01994264 -0.34167760 0.00000000
|
|
34 -0.00047230 0.00000000 -0.34167763 -0.01994264 0.00000000
|
|
35 0.00000000 -0.17656472 0.00000000 0.00000000 0.07230097
|
|
36 -0.50339281 0.00000000 0.17360126 -2.97431309 0.00000000
|
|
37 -0.02905432 0.00000000 -2.97431306 -0.17360126 0.00000000
|
|
38 0.00000000 -1.44438889 0.00000000 0.00000000 2.00217427
|
|
39 0.00000000 0.03219770 0.00000000 0.00000000 0.04710179
|
|
40 0.00000000 -0.00000000 0.00000000 0.00000000 -0.00000000
|
|
41 0.00211806 0.00000000 0.00000719 -0.00012314 0.00000000
|
|
42 0.00000000 0.03219773 0.00000000 0.00000000 0.04710184
|
|
43 0.00012225 0.00000000 -0.00012313 -0.00000719 0.00000000
|
|
44 0.00000000 0.03861341 0.00000000 0.00000000 0.06143703
|
|
45 0.00000000 0.23715319 0.00000000 0.00000000 0.55369891
|
|
46 0.00000000 0.00000000 0.00000000 0.00000000 0.00000002
|
|
47 -0.00295315 0.00000000 -0.02072258 0.35504023 0.00000000
|
|
48 0.00000000 0.23715312 0.00000000 0.00000000 0.55369861
|
|
49 -0.00017045 0.00000000 0.35504022 0.02072258 0.00000000
|
|
50 0.00000000 0.59699160 0.00000000 0.00000000 0.23357077
|
|
11 12 13 14 15
|
|
1 -0.40599519 -0.89189549 0.00000029 -0.00000001 -0.06143745
|
|
2 -3.11103303 -2.90787065 0.00000088 -0.00000002 0.71652980
|
|
3 -71.23659193 76.59102257 -0.00000116 0.00000003 2.04199984
|
|
4 -3.37829934 -0.88889403 0.00000004 -0.00000000 -0.36086864
|
|
5 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
6 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
7 -0.00980102 0.04082707 0.00000002 -0.00000000 0.06735672
|
|
8 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
9 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
10 -1.47659513 0.55638904 -0.00000016 0.00000000 -0.38234162
|
|
11 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
12 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
13 -16.80639545 15.71514433 -0.00000198 0.00000004 -1.79540817
|
|
14 0.02043192 -0.08333170 0.03022433 0.00275074 -0.06456342
|
|
15 0.00000000 0.00000000 0.00317629 -0.03489995 -0.00000000
|
|
16 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
17 0.02043188 -0.08333176 -0.03022419 -0.00275075 -0.06456337
|
|
18 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
19 -0.05176108 -0.03596958 0.00000008 -0.00000000 -0.07961137
|
|
20 0.67030939 -2.01967129 -0.46794804 -0.04258860 -0.33899896
|
|
21 0.00000001 -0.00000002 -0.04917706 0.54034070 0.00000002
|
|
22 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
23 0.67030923 -2.01967097 0.46794952 0.04258856 -0.33899935
|
|
24 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
25 -0.22784615 -1.63925892 -0.00000047 0.00000001 -1.91134222
|
|
26 0.40599519 0.89189549 0.00000029 -0.00000001 -0.06143745
|
|
27 3.11103303 2.90787065 0.00000088 -0.00000002 0.71652980
|
|
28 71.23659193 -76.59102257 -0.00000116 0.00000003 2.04199984
|
|
29 3.37829934 0.88889403 0.00000004 -0.00000000 -0.36086864
|
|
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
31 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
32 -0.00980102 0.04082707 -0.00000002 0.00000000 -0.06735672
|
|
33 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
34 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
35 -1.47659513 0.55638904 0.00000016 -0.00000000 0.38234162
|
|
36 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
37 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
38 -16.80639545 15.71514433 0.00000198 -0.00000004 1.79540817
|
|
39 -0.02043192 0.08333170 0.03022433 0.00275074 -0.06456342
|
|
40 -0.00000000 -0.00000000 0.00317629 -0.03489995 -0.00000000
|
|
41 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
42 -0.02043188 0.08333176 -0.03022419 -0.00275075 -0.06456337
|
|
43 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
44 0.05176108 0.03596958 0.00000008 -0.00000000 -0.07961137
|
|
45 -0.67030939 2.01967129 -0.46794804 -0.04258860 -0.33899896
|
|
46 -0.00000001 0.00000002 -0.04917706 0.54034070 0.00000002
|
|
47 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
48 -0.67030923 2.01967097 0.46794952 0.04258856 -0.33899935
|
|
49 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
50 0.22784615 1.63925892 -0.00000047 0.00000001 -1.91134222
|
|
16 17 18 19 20
|
|
1 0.00000000 0.00000000 0.00000000 0.00000000 -0.33131463
|
|
2 0.00000000 0.00000000 0.00000000 0.00000000 -0.79404625
|
|
3 0.00000000 0.00000000 0.00000000 0.00000000 2.65771951
|
|
4 0.00000000 0.00000000 0.00000000 0.00000000 -0.22677606
|
|
5 -0.00180941 -0.03187230 0.00373470 0.06222438 0.00000000
|
|
6 0.03187228 -0.00180941 -0.06222440 0.00373470 0.00000000
|
|
7 0.00000000 0.00000000 0.00000000 0.00000000 0.00120573
|
|
8 0.03627049 0.63889627 -0.05720956 -0.95317642 0.00000000
|
|
9 -0.63889628 0.03627048 0.95317621 -0.05720957 0.00000000
|
|
10 0.00000000 0.00000000 0.00000000 0.00000000 0.14067010
|
|
11 -0.02289919 -0.40336390 -0.16723088 -2.78625654 0.00000000
|
|
12 0.40336395 -0.02289919 2.78625648 -0.16723089 0.00000000
|
|
13 0.00000000 0.00000000 0.00000000 0.00000000 1.55413324
|
|
14 0.00000000 0.00000000 0.00000000 0.00000000 -0.13519887
|
|
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
16 -0.00054495 -0.00959918 -0.00088740 -0.01478506 0.00000000
|
|
17 0.00000000 0.00000000 0.00000000 0.00000000 -0.13519889
|
|
18 0.00959916 -0.00054495 0.01478505 -0.00088740 0.00000000
|
|
19 0.00000000 0.00000000 0.00000000 0.00000000 -0.14873904
|
|
20 0.00000000 0.00000000 0.00000000 0.00000000 -1.37873475
|
|
21 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000003
|
|
22 0.00949196 0.16719881 -0.08350789 -1.39133647 0.00000000
|
|
23 0.00000000 0.00000000 0.00000000 0.00000000 -1.37873429
|
|
24 -0.16719874 0.00949197 1.39133637 -0.08350790 0.00000000
|
|
25 0.00000000 0.00000000 0.00000000 0.00000000 -0.24282275
|
|
26 0.00000000 0.00000000 0.00000000 0.00000000 -0.33131463
|
|
27 0.00000000 0.00000000 0.00000000 0.00000000 -0.79404625
|
|
28 0.00000000 0.00000000 0.00000000 0.00000000 2.65771951
|
|
29 0.00000000 0.00000000 0.00000000 0.00000000 -0.22677606
|
|
30 -0.00180941 -0.03187230 -0.00373470 -0.06222438 0.00000000
|
|
31 0.03187228 -0.00180941 0.06222440 -0.00373470 0.00000000
|
|
32 0.00000000 0.00000000 0.00000000 0.00000000 -0.00120573
|
|
33 0.03627049 0.63889627 0.05720956 0.95317642 0.00000000
|
|
34 -0.63889628 0.03627048 -0.95317621 0.05720957 0.00000000
|
|
35 0.00000000 0.00000000 0.00000000 0.00000000 -0.14067010
|
|
36 -0.02289919 -0.40336390 0.16723088 2.78625654 0.00000000
|
|
37 0.40336395 -0.02289919 -2.78625648 0.16723089 0.00000000
|
|
38 0.00000000 0.00000000 0.00000000 0.00000000 -1.55413324
|
|
39 0.00000000 0.00000000 0.00000000 0.00000000 -0.13519887
|
|
40 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
41 0.00054495 0.00959918 -0.00088740 -0.01478506 0.00000000
|
|
42 0.00000000 0.00000000 0.00000000 0.00000000 -0.13519889
|
|
43 -0.00959916 0.00054495 0.01478505 -0.00088740 0.00000000
|
|
44 0.00000000 0.00000000 0.00000000 0.00000000 -0.14873904
|
|
45 0.00000000 0.00000000 0.00000000 0.00000000 -1.37873475
|
|
46 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000003
|
|
47 -0.00949196 -0.16719881 -0.08350789 -1.39133647 0.00000000
|
|
48 0.00000000 0.00000000 0.00000000 0.00000000 -1.37873429
|
|
49 0.16719874 -0.00949197 1.39133637 -0.08350790 0.00000000
|
|
50 0.00000000 0.00000000 0.00000000 0.00000000 -0.24282275
|
|
21 22 23 24 25
|
|
1 -0.23122683 -0.00000026 -0.00000002 0.00000000 0.00000000
|
|
2 10.34111072 0.00002530 0.00000244 0.00000000 0.00000000
|
|
3 39.24801880 0.00005627 0.00000525 0.00000000 0.00000000
|
|
4 1.96721202 0.00000538 0.00000052 0.00000000 0.00000000
|
|
5 0.00000000 0.00000000 0.00000000 -0.00262802 -0.04367471
|
|
6 0.00000000 0.00000000 0.00000000 0.04367469 -0.00262802
|
|
7 0.05567493 0.00000011 0.00000001 0.00000000 0.00000000
|
|
8 0.00000000 0.00000000 0.00000000 0.03611230 0.60014626
|
|
9 0.00000000 0.00000000 0.00000000 -0.60014622 0.03611230
|
|
10 4.15814588 0.00000943 0.00000090 0.00000000 0.00000000
|
|
11 0.00000000 0.00000000 0.00000000 -0.01045158 -0.17369368
|
|
12 0.00000000 0.00000000 0.00000000 0.17369360 -0.01045158
|
|
13 9.76710394 0.00001613 0.00000152 0.00000000 0.00000000
|
|
14 -0.00942172 0.04324790 -0.00070294 0.00000000 0.00000000
|
|
15 -0.00000001 0.00081169 0.04993818 0.00000000 0.00000000
|
|
16 0.00000000 0.00000000 0.00000000 0.00197232 0.03277770
|
|
17 -0.00942156 -0.04324767 0.00070296 0.00000000 0.00000000
|
|
18 0.00000000 0.00000000 0.00000000 -0.03277769 0.00197232
|
|
19 0.19425866 0.00000055 0.00000005 0.00000000 0.00000000
|
|
20 -0.43736710 -1.34651493 0.02188632 0.00000000 0.00000000
|
|
21 0.00000047 -0.02527201 -1.55482275 0.00000000 0.00000000
|
|
22 0.00000000 0.00000000 0.00000000 -0.06992524 -1.16207980
|
|
23 -0.43737423 1.34651713 -0.02188608 0.00000000 0.00000000
|
|
24 0.00000000 0.00000000 0.00000000 1.16207980 -0.06992524
|
|
25 2.36626075 0.00000714 0.00000069 0.00000000 0.00000000
|
|
26 0.23122683 0.00000026 0.00000002 0.00000000 0.00000000
|
|
27 -10.34111072 -0.00002530 -0.00000244 0.00000000 0.00000000
|
|
28 -39.24801880 -0.00005627 -0.00000525 0.00000000 0.00000000
|
|
29 -1.96721202 -0.00000538 -0.00000052 0.00000000 0.00000000
|
|
30 0.00000000 0.00000000 0.00000000 -0.00262802 -0.04367471
|
|
31 0.00000000 0.00000000 0.00000000 0.04367469 -0.00262802
|
|
32 0.05567493 0.00000011 0.00000001 0.00000000 0.00000000
|
|
33 0.00000000 0.00000000 0.00000000 0.03611230 0.60014626
|
|
34 0.00000000 0.00000000 0.00000000 -0.60014622 0.03611230
|
|
35 4.15814588 0.00000943 0.00000090 0.00000000 0.00000000
|
|
36 0.00000000 0.00000000 0.00000000 -0.01045158 -0.17369368
|
|
37 0.00000000 0.00000000 0.00000000 0.17369360 -0.01045158
|
|
38 9.76710394 0.00001613 0.00000152 0.00000000 0.00000000
|
|
39 0.00942172 -0.04324790 0.00070294 0.00000000 0.00000000
|
|
40 0.00000001 -0.00081169 -0.04993818 0.00000000 0.00000000
|
|
41 0.00000000 0.00000000 0.00000000 -0.00197232 -0.03277770
|
|
42 0.00942156 0.04324767 -0.00070296 0.00000000 0.00000000
|
|
43 0.00000000 0.00000000 0.00000000 0.03277769 -0.00197232
|
|
44 -0.19425866 -0.00000055 -0.00000005 0.00000000 0.00000000
|
|
45 0.43736710 1.34651493 -0.02188632 0.00000000 0.00000000
|
|
46 -0.00000047 0.02527201 1.55482275 0.00000000 0.00000000
|
|
47 0.00000000 0.00000000 0.00000000 0.06992524 1.16207980
|
|
48 0.43737423 -1.34651713 0.02188608 0.00000000 0.00000000
|
|
49 0.00000000 0.00000000 0.00000000 -1.16207980 0.06992524
|
|
50 -2.36626075 -0.00000714 -0.00000069 0.00000000 0.00000000
|
|
26 27 28 29 30
|
|
1 -0.25698983 -0.44289065 0.00000000 0.00000000 -1.24530810
|
|
2 5.37747538 2.18143142 0.00000000 0.00000000 -29.24575869
|
|
3 71.23580320 1.18858514 0.00000000 0.00000000 -37.79105466
|
|
4 -0.29387153 -0.18106722 0.00000000 0.00000000 -1.03899214
|
|
5 0.00000000 0.00000000 0.00437715 -0.07651828 0.00000000
|
|
6 0.00000000 0.00000000 -0.07651822 -0.00437715 0.00000000
|
|
7 0.07313820 0.08546365 0.00000000 0.00000000 -0.09511345
|
|
8 0.00000000 0.00000000 -0.21229804 3.71124617 0.00000000
|
|
9 0.00000000 0.00000000 3.71124616 0.21229804 0.00000000
|
|
10 3.36026238 -2.21120289 0.00000000 0.00000000 -13.52935124
|
|
11 0.00000000 0.00000000 -0.11150834 1.94931082 0.00000000
|
|
12 0.00000000 0.00000000 1.94931094 0.11150833 0.00000000
|
|
13 14.47505729 -1.46405970 0.00000000 0.00000000 -8.71385644
|
|
14 -0.19622134 -0.05204796 0.00000000 0.00000000 0.06186976
|
|
15 -0.00000000 0.00000000 0.00000000 0.00000000 0.00000001
|
|
16 0.00000000 0.00000000 -0.00489510 0.08557273 0.00000000
|
|
17 -0.19622133 -0.05204799 0.00000000 0.00000000 0.06186963
|
|
18 0.00000000 0.00000000 0.08557276 0.00489510 0.00000000
|
|
19 0.00301813 -0.12510489 0.00000000 0.00000000 -0.38990030
|
|
20 -3.90298265 -0.16843738 0.00000000 0.00000000 1.93997549
|
|
21 -0.00000009 -0.00000000 0.00000000 0.00000000 -0.00000001
|
|
22 0.00000000 0.00000000 -0.10500602 1.83564186 0.00000000
|
|
23 -3.90298134 -0.16843734 0.00000000 0.00000000 1.93997561
|
|
24 0.00000000 0.00000000 1.83564192 0.10500602 0.00000000
|
|
25 -1.13411006 -2.43134957 0.00000000 0.00000000 -1.96324989
|
|
26 0.25698983 -0.44289065 0.00000000 0.00000000 1.24530810
|
|
27 -5.37747538 2.18143142 0.00000000 0.00000000 29.24575869
|
|
28 -71.23580320 1.18858514 0.00000000 0.00000000 37.79105466
|
|
29 0.29387153 -0.18106722 0.00000000 0.00000000 1.03899214
|
|
30 0.00000000 0.00000000 -0.00437715 0.07651828 0.00000000
|
|
31 0.00000000 0.00000000 0.07651822 0.00437715 0.00000000
|
|
32 0.07313820 -0.08546365 0.00000000 0.00000000 -0.09511345
|
|
33 0.00000000 0.00000000 0.21229804 -3.71124617 0.00000000
|
|
34 0.00000000 0.00000000 -3.71124616 -0.21229804 0.00000000
|
|
35 3.36026238 2.21120289 0.00000000 0.00000000 -13.52935124
|
|
36 0.00000000 0.00000000 0.11150834 -1.94931082 0.00000000
|
|
37 0.00000000 0.00000000 -1.94931094 -0.11150833 0.00000000
|
|
38 14.47505729 1.46405970 0.00000000 0.00000000 -8.71385644
|
|
39 0.19622134 -0.05204796 0.00000000 0.00000000 -0.06186976
|
|
40 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000001
|
|
41 0.00000000 0.00000000 -0.00489510 0.08557273 0.00000000
|
|
42 0.19622133 -0.05204799 0.00000000 0.00000000 -0.06186963
|
|
43 0.00000000 0.00000000 0.08557276 0.00489510 0.00000000
|
|
44 -0.00301813 -0.12510489 0.00000000 0.00000000 0.38990030
|
|
45 3.90298265 -0.16843738 0.00000000 0.00000000 -1.93997549
|
|
46 0.00000009 -0.00000000 0.00000000 0.00000000 0.00000001
|
|
47 0.00000000 0.00000000 -0.10500602 1.83564186 0.00000000
|
|
48 3.90298134 -0.16843734 0.00000000 0.00000000 -1.93997561
|
|
49 0.00000000 0.00000000 1.83564192 0.10500602 0.00000000
|
|
50 1.13411006 -2.43134957 0.00000000 0.00000000 1.96324989
|
|
31 32 33 34 35
|
|
1 6.67735222 5.56849145 0.00000000 0.00000000 -0.00000207
|
|
2 -2.24752334 -20.49286383 0.00000000 0.00000000 0.00000094
|
|
3 -2.48959113 -46.55403662 0.00000000 0.00000000 0.00000076
|
|
4 0.20480560 0.44882252 0.00000000 0.00000000 -0.00000006
|
|
5 0.00000000 0.00000000 -0.03569850 -0.63226776 0.00000000
|
|
6 0.00000000 0.00000000 0.63226778 -0.03569850 0.00000000
|
|
7 -0.02043202 -0.56709230 0.00000000 0.00000000 0.00000003
|
|
8 0.00000000 0.00000000 0.02601345 0.46073264 0.00000000
|
|
9 0.00000000 0.00000000 -0.46073270 0.02601345 0.00000000
|
|
10 -0.40563289 -8.87375468 0.00000000 0.00000000 0.00000015
|
|
11 0.00000000 0.00000000 -0.00906881 -0.16062055 0.00000000
|
|
12 0.00000000 0.00000000 0.16062057 -0.00906880 0.00000000
|
|
13 -0.72947682 -9.09305317 0.00000000 0.00000000 0.00000018
|
|
14 0.56548655 0.68793144 0.00000000 0.00000000 0.59137518
|
|
15 0.00000002 0.00000000 0.00000000 0.00000000 0.00246122
|
|
16 0.00000000 0.00000000 -0.01867239 -0.33071287 0.00000000
|
|
17 0.56548625 0.68793141 0.00000000 0.00000000 -0.59137575
|
|
18 0.00000000 0.00000000 0.33071285 -0.01867240 0.00000000
|
|
19 0.91198322 -0.23895486 0.00000000 0.00000000 -0.00000031
|
|
20 1.57138804 4.12205079 0.00000000 0.00000000 -0.21300943
|
|
21 -0.00000001 0.00000000 0.00000000 0.00000000 -0.00088651
|
|
22 0.00000000 0.00000000 0.00903404 0.16000490 0.00000000
|
|
23 1.57138815 4.12205078 0.00000000 0.00000000 0.21300843
|
|
24 0.00000000 0.00000000 -0.16000489 0.00903404 0.00000000
|
|
25 0.81849111 1.40432198 0.00000000 0.00000000 -0.00000029
|
|
26 6.67735222 -5.56849145 0.00000000 0.00000000 -0.00000207
|
|
27 -2.24752334 20.49286383 0.00000000 0.00000000 0.00000094
|
|
28 -2.48959113 46.55403662 0.00000000 0.00000000 0.00000076
|
|
29 0.20480560 -0.44882252 0.00000000 0.00000000 -0.00000006
|
|
30 0.00000000 0.00000000 -0.03569850 -0.63226776 0.00000000
|
|
31 0.00000000 0.00000000 0.63226778 -0.03569850 0.00000000
|
|
32 0.02043202 -0.56709230 0.00000000 0.00000000 -0.00000003
|
|
33 0.00000000 0.00000000 0.02601345 0.46073264 0.00000000
|
|
34 0.00000000 0.00000000 -0.46073270 0.02601345 0.00000000
|
|
35 0.40563289 -8.87375468 0.00000000 0.00000000 -0.00000015
|
|
36 0.00000000 0.00000000 -0.00906881 -0.16062055 0.00000000
|
|
37 0.00000000 0.00000000 0.16062057 -0.00906880 0.00000000
|
|
38 0.72947682 -9.09305317 0.00000000 0.00000000 -0.00000018
|
|
39 0.56548655 -0.68793144 0.00000000 0.00000000 0.59137518
|
|
40 0.00000002 -0.00000000 0.00000000 0.00000000 0.00246122
|
|
41 0.00000000 0.00000000 0.01867239 0.33071287 0.00000000
|
|
42 0.56548625 -0.68793141 0.00000000 0.00000000 -0.59137575
|
|
43 0.00000000 0.00000000 -0.33071285 0.01867240 0.00000000
|
|
44 0.91198322 0.23895486 0.00000000 0.00000000 -0.00000031
|
|
45 1.57138804 -4.12205079 0.00000000 0.00000000 -0.21300943
|
|
46 -0.00000001 -0.00000000 0.00000000 0.00000000 -0.00088651
|
|
47 0.00000000 0.00000000 -0.00903404 -0.16000490 0.00000000
|
|
48 1.57138815 -4.12205078 0.00000000 0.00000000 0.21300843
|
|
49 0.00000000 0.00000000 0.16000489 -0.00903404 0.00000000
|
|
50 0.81849111 -1.40432198 0.00000000 0.00000000 -0.00000029
|
|
36 37 38 39 40
|
|
1 -0.00000023 -0.12655508 -0.00000038 -0.00000004 0.00000000
|
|
2 0.00000010 -1.80924398 -0.00000925 -0.00000102 0.00000000
|
|
3 0.00000008 -0.58548492 -0.00001049 -0.00000116 0.00000000
|
|
4 -0.00000001 0.08108750 -0.00000013 -0.00000001 0.00000000
|
|
5 0.00000000 0.00000000 0.00000000 0.00000000 0.03950134
|
|
6 0.00000000 0.00000000 0.00000000 0.00000000 -0.69065486
|
|
7 0.00000000 -1.00377883 0.00000000 0.00000000 0.00000000
|
|
8 0.00000000 0.00000000 0.00000000 0.00000000 -0.02696642
|
|
9 0.00000000 0.00000000 0.00000000 0.00000000 0.47149006
|
|
10 0.00000002 2.15604636 -0.00000419 -0.00000046 0.00000000
|
|
11 0.00000000 0.00000000 0.00000000 0.00000000 0.00641398
|
|
12 0.00000000 0.00000000 0.00000000 0.00000000 -0.11214425
|
|
13 0.00000002 0.72090405 -0.00000226 -0.00000025 0.00000000
|
|
14 -0.00213151 0.04428155 -0.82002310 0.00237821 0.00000000
|
|
15 0.68286157 0.00000000 -0.00274608 -0.94688143 0.00000000
|
|
16 0.00000000 0.00000000 0.00000000 0.00000000 -0.03507158
|
|
17 0.00213145 0.04428151 0.82002365 -0.00237815 0.00000000
|
|
18 0.00000000 0.00000000 0.00000000 0.00000000 0.61320337
|
|
19 -0.00000003 0.52744149 -0.00000026 -0.00000003 0.00000000
|
|
20 0.00076769 0.11062050 0.45792154 -0.00132794 0.00000000
|
|
21 -0.24596154 -0.00000000 0.00153348 0.52876140 0.00000000
|
|
22 0.00000000 0.00000000 0.00000000 0.00000000 0.02104419
|
|
23 -0.00076780 0.11062050 -0.45791991 0.00132812 0.00000000
|
|
24 0.00000000 0.00000000 0.00000000 0.00000000 -0.36794371
|
|
25 -0.00000003 1.53740334 -0.00000021 -0.00000002 0.00000000
|
|
26 -0.00000023 -0.12655508 0.00000038 0.00000004 0.00000000
|
|
27 0.00000010 -1.80924398 0.00000925 0.00000102 0.00000000
|
|
28 0.00000008 -0.58548492 0.00001049 0.00000116 0.00000000
|
|
29 -0.00000001 0.08108750 0.00000013 0.00000001 0.00000000
|
|
30 0.00000000 0.00000000 0.00000000 0.00000000 0.03950134
|
|
31 0.00000000 0.00000000 0.00000000 0.00000000 -0.69065486
|
|
32 -0.00000000 1.00377883 0.00000000 0.00000000 0.00000000
|
|
33 0.00000000 0.00000000 0.00000000 0.00000000 -0.02696642
|
|
34 0.00000000 0.00000000 0.00000000 0.00000000 0.47149006
|
|
35 -0.00000002 -2.15604636 -0.00000419 -0.00000046 0.00000000
|
|
36 0.00000000 0.00000000 0.00000000 0.00000000 0.00641398
|
|
37 0.00000000 0.00000000 0.00000000 0.00000000 -0.11214425
|
|
38 -0.00000002 -0.72090405 -0.00000226 -0.00000025 0.00000000
|
|
39 -0.00213151 0.04428155 0.82002310 -0.00237821 0.00000000
|
|
40 0.68286157 0.00000000 0.00274608 0.94688143 0.00000000
|
|
41 0.00000000 0.00000000 0.00000000 0.00000000 0.03507158
|
|
42 0.00213145 0.04428151 -0.82002365 0.00237815 0.00000000
|
|
43 0.00000000 0.00000000 0.00000000 0.00000000 -0.61320337
|
|
44 -0.00000003 0.52744149 0.00000026 0.00000003 0.00000000
|
|
45 0.00076769 0.11062050 -0.45792154 0.00132794 0.00000000
|
|
46 -0.24596154 -0.00000000 -0.00153348 -0.52876140 0.00000000
|
|
47 0.00000000 0.00000000 0.00000000 0.00000000 -0.02104419
|
|
48 -0.00076780 0.11062050 0.45791991 -0.00132812 0.00000000
|
|
49 0.00000000 0.00000000 0.00000000 0.00000000 0.36794371
|
|
50 -0.00000003 1.53740334 0.00000021 0.00000002 0.00000000
|
|
41 42 43 44 45
|
|
1 0.00000000 0.00000000 0.00000000 -4.01472972 -4.86788519
|
|
2 0.00000000 0.00000000 0.00000000 -20.00427695 3.94555115
|
|
3 0.00000000 0.00000000 0.00000000 -10.53887584 1.97454935
|
|
4 0.00000000 0.00000000 0.00000000 -0.73619089 -0.16144687
|
|
5 0.69065488 -0.03340989 -0.58570398 0.00000000 0.00000000
|
|
6 0.03950134 0.58570404 -0.03340989 0.00000000 0.00000000
|
|
7 0.00000000 0.00000000 0.00000000 0.25310854 -0.10254099
|
|
8 -0.47149007 0.18484090 3.24041917 0.00000000 0.00000000
|
|
9 -0.02696642 -3.24041924 0.18484090 0.00000000 0.00000000
|
|
10 0.00000000 0.00000000 0.00000000 -9.96776824 0.69381208
|
|
11 0.11214426 0.04169719 0.73098747 0.00000000 0.00000000
|
|
12 0.00641398 -0.73098750 0.04169719 0.00000000 0.00000000
|
|
13 0.00000000 0.00000000 0.00000000 -2.85421959 0.37335473
|
|
14 0.00000000 0.00000000 0.00000000 0.01222135 -1.77908209
|
|
15 0.00000000 0.00000000 0.00000000 0.00000002 -0.00000001
|
|
16 -0.61320336 0.05862115 1.02767890 0.00000000 0.00000000
|
|
17 0.00000000 0.00000000 0.00000000 0.01222101 -1.77908200
|
|
18 -0.03507158 -1.02767884 0.05862115 0.00000000 0.00000000
|
|
19 0.00000000 0.00000000 0.00000000 -1.65682115 -1.20887311
|
|
20 0.00000000 0.00000000 0.00000000 0.26672412 -1.38143548
|
|
21 0.00000000 0.00000000 0.00000000 -0.00000001 0.00000000
|
|
22 0.36794368 0.05732413 1.00494108 0.00000000 0.00000000
|
|
23 0.00000000 0.00000000 0.00000000 0.26672433 -1.38143551
|
|
24 0.02104418 -1.00494112 0.05732413 0.00000000 0.00000000
|
|
25 0.00000000 0.00000000 0.00000000 -1.75386299 -0.88217199
|
|
26 0.00000000 0.00000000 0.00000000 4.01472972 -4.86788519
|
|
27 0.00000000 0.00000000 0.00000000 20.00427695 3.94555115
|
|
28 0.00000000 0.00000000 0.00000000 10.53887584 1.97454935
|
|
29 0.00000000 0.00000000 0.00000000 0.73619089 -0.16144687
|
|
30 0.69065488 0.03340989 0.58570398 0.00000000 0.00000000
|
|
31 0.03950134 -0.58570404 0.03340989 0.00000000 0.00000000
|
|
32 0.00000000 0.00000000 0.00000000 0.25310854 0.10254099
|
|
33 -0.47149007 -0.18484090 -3.24041917 0.00000000 0.00000000
|
|
34 -0.02696642 3.24041924 -0.18484090 0.00000000 0.00000000
|
|
35 0.00000000 0.00000000 0.00000000 -9.96776824 -0.69381208
|
|
36 0.11214426 -0.04169719 -0.73098747 0.00000000 0.00000000
|
|
37 0.00641398 0.73098750 -0.04169719 0.00000000 0.00000000
|
|
38 0.00000000 0.00000000 0.00000000 -2.85421959 -0.37335473
|
|
39 0.00000000 0.00000000 0.00000000 -0.01222135 -1.77908209
|
|
40 0.00000000 0.00000000 0.00000000 -0.00000002 -0.00000001
|
|
41 0.61320336 0.05862115 1.02767890 0.00000000 0.00000000
|
|
42 0.00000000 0.00000000 0.00000000 -0.01222101 -1.77908200
|
|
43 0.03507158 -1.02767884 0.05862115 0.00000000 0.00000000
|
|
44 0.00000000 0.00000000 0.00000000 1.65682115 -1.20887311
|
|
45 0.00000000 0.00000000 0.00000000 -0.26672412 -1.38143548
|
|
46 0.00000000 0.00000000 0.00000000 0.00000001 0.00000000
|
|
47 -0.36794368 0.05732413 1.00494108 0.00000000 0.00000000
|
|
48 0.00000000 0.00000000 0.00000000 -0.26672433 -1.38143551
|
|
49 -0.02104418 -1.00494112 0.05732413 0.00000000 0.00000000
|
|
50 0.00000000 0.00000000 0.00000000 1.75386299 -0.88217199
|
|
46 47 48 49 50
|
|
1 0.00000000 0.00000000 2.63592885 -5.78422358 14.46592563
|
|
2 0.00000000 0.00000000 -18.62742863 0.13484332 9.69486265
|
|
3 0.00000000 0.00000000 -30.74866239 0.26655115 -4.22737873
|
|
4 0.00000000 0.00000000 0.36033265 -0.03345897 0.64572247
|
|
5 0.06341452 1.12788341 0.00000000 0.00000000 0.00000000
|
|
6 -1.12788339 0.06341452 0.00000000 0.00000000 0.00000000
|
|
7 0.00000000 0.00000000 -0.38144442 -0.17247901 3.00900897
|
|
8 -0.00768213 -0.13663348 0.00000000 0.00000000 0.00000000
|
|
9 0.13663348 -0.00768213 0.00000000 0.00000000 0.00000000
|
|
10 0.00000000 0.00000000 -7.08816160 1.06789728 6.06085680
|
|
11 -0.02694410 -0.47922463 0.00000000 0.00000000 0.00000000
|
|
12 0.47922466 -0.02694410 0.00000000 0.00000000 0.00000000
|
|
13 0.00000000 0.00000000 -5.89163308 0.01051876 -0.22753270
|
|
14 0.00000000 0.00000000 1.77316440 -0.43917936 0.83430513
|
|
15 0.00000000 0.00000000 0.00000001 -0.00000000 0.00000000
|
|
16 0.07214013 1.28307591 0.00000000 0.00000000 0.00000000
|
|
17 0.00000000 0.00000000 1.77316418 -0.43917934 0.83430512
|
|
18 -1.28307595 0.07214012 0.00000000 0.00000000 0.00000000
|
|
19 0.00000000 0.00000000 0.65288392 1.25654856 3.59889163
|
|
20 0.00000000 0.00000000 3.23640598 -0.16509628 0.99900409
|
|
21 0.00000000 0.00000000 -0.00000001 0.00000000 0.00000000
|
|
22 -0.01793399 -0.31897182 0.00000000 0.00000000 0.00000000
|
|
23 0.00000000 0.00000000 3.23640608 -0.16509629 0.99900409
|
|
24 0.31897184 -0.01793399 0.00000000 0.00000000 0.00000000
|
|
25 0.00000000 0.00000000 1.35465418 0.12155398 1.84331839
|
|
26 0.00000000 0.00000000 -2.63592885 -5.78422358 -14.46592563
|
|
27 0.00000000 0.00000000 18.62742863 0.13484332 -9.69486265
|
|
28 0.00000000 0.00000000 30.74866239 0.26655115 4.22737873
|
|
29 0.00000000 0.00000000 -0.36033265 -0.03345897 -0.64572247
|
|
30 -0.06341452 -1.12788341 0.00000000 0.00000000 0.00000000
|
|
31 1.12788339 -0.06341452 0.00000000 0.00000000 0.00000000
|
|
32 0.00000000 0.00000000 -0.38144442 0.17247901 3.00900897
|
|
33 0.00768213 0.13663348 0.00000000 0.00000000 0.00000000
|
|
34 -0.13663348 0.00768213 0.00000000 0.00000000 0.00000000
|
|
35 0.00000000 0.00000000 -7.08816160 -1.06789728 6.06085680
|
|
36 0.02694410 0.47922463 0.00000000 0.00000000 0.00000000
|
|
37 -0.47922466 0.02694410 0.00000000 0.00000000 0.00000000
|
|
38 0.00000000 0.00000000 -5.89163308 -0.01051876 -0.22753270
|
|
39 0.00000000 0.00000000 -1.77316440 -0.43917936 -0.83430513
|
|
40 0.00000000 0.00000000 -0.00000001 -0.00000000 -0.00000000
|
|
41 0.07214013 1.28307591 0.00000000 0.00000000 0.00000000
|
|
42 0.00000000 0.00000000 -1.77316418 -0.43917934 -0.83430512
|
|
43 -1.28307595 0.07214012 0.00000000 0.00000000 0.00000000
|
|
44 0.00000000 0.00000000 -0.65288392 1.25654856 -3.59889163
|
|
45 0.00000000 0.00000000 -3.23640598 -0.16509628 -0.99900409
|
|
46 0.00000000 0.00000000 0.00000001 0.00000000 -0.00000000
|
|
47 -0.01793399 -0.31897182 0.00000000 0.00000000 0.00000000
|
|
48 0.00000000 0.00000000 -3.23640608 -0.16509629 -0.99900409
|
|
49 0.31897184 -0.01793399 0.00000000 0.00000000 0.00000000
|
|
50 0.00000000 0.00000000 -1.35465418 0.12155398 -1.84331839
|
|
|
|
---------------------------------------
|
|
Kohn-Sham orbital energies
|
|
---------------------------------------
|
|
1
|
|
1 -0.42473054
|
|
2 -0.01947630
|
|
3 -0.00384389
|
|
4 0.06649303
|
|
5 0.08306375
|
|
6 0.08306400
|
|
7 0.17411512
|
|
8 0.20851791
|
|
9 0.20851804
|
|
10 0.22898062
|
|
11 0.28755581
|
|
12 0.39975301
|
|
13 0.60309591
|
|
14 0.60309592
|
|
15 0.65287499
|
|
16 0.68242184
|
|
17 0.68242221
|
|
18 0.71859557
|
|
19 0.71859566
|
|
20 0.79686788
|
|
21 0.86622465
|
|
22 0.88431749
|
|
23 0.88431759
|
|
24 0.89501871
|
|
25 0.89501881
|
|
26 1.05820875
|
|
27 1.54988212
|
|
28 1.67496464
|
|
29 1.67496494
|
|
30 2.06661512
|
|
31 2.56009209
|
|
32 2.72375837
|
|
33 3.18367859
|
|
34 3.18367901
|
|
35 3.21206011
|
|
36 3.21206131
|
|
37 3.84697652
|
|
38 4.00898149
|
|
39 4.00898364
|
|
40 4.01804039
|
|
41 4.01804067
|
|
42 4.10476470
|
|
43 4.10476496
|
|
44 4.74517028
|
|
45 5.12732595
|
|
46 5.32556200
|
|
47 5.32556257
|
|
48 5.33528848
|
|
49 5.56769475
|
|
50 9.47333224
|
|
|
|
-------------------------------------------------
|
|
ENSEMBLE ENERGIES
|
|
-------------------------------------------------
|
|
Ensemble energy: -1.0908085050 au
|
|
GIC Ensemble energy: -1.0441127202 au
|
|
-------------------------------------------------
|
|
|
|
-------------------------------------------------
|
|
INDIVIDUAL KINETIC ENERGIES
|
|
-------------------------------------------------
|
|
Kinetic energy state 1: 1.1530774995 au
|
|
Kinetic energy state 2: 0.3234723950 au
|
|
-------------------------------------------------
|
|
|
|
-------------------------------------------------
|
|
INDIVIDUAL POTENTIAL ENERGIES
|
|
-------------------------------------------------
|
|
Potential energy state 1: -3.6637022820 au
|
|
Potential energy state 2: -1.1403079542 au
|
|
-------------------------------------------------
|
|
|
|
-------------------------------------------------
|
|
INDIVIDUAL HARTREE ENERGIES
|
|
-------------------------------------------------
|
|
Hartree energy state 1: 1.3275833315 au
|
|
Hartree energy state 2: 0.3856052517 au
|
|
-------------------------------------------------
|
|
|
|
-------------------------------------------------
|
|
INDIVIDUAL EXCHANGE ENERGIES
|
|
-------------------------------------------------
|
|
Exchange energy state 1: -0.5842014858 au
|
|
Exchange energy state 2: -0.0120509986 au
|
|
-------------------------------------------------
|
|
|
|
-------------------------------------------------
|
|
INDIVIDUAL CORRELATION ENERGIES
|
|
-------------------------------------------------
|
|
Correlation energy state 1: -0.0948524148 au
|
|
Correlation energy state 2: -0.0361884828 au
|
|
-------------------------------------------------
|
|
|
|
-------------------------------------------------
|
|
ENSEMBLE DERIVATIVE CONTRIBUTIONS
|
|
-------------------------------------------------
|
|
|
|
x ensemble derivative state 1: 0.0125689655 au
|
|
c ensemble derivative state 1: 0.0000000000 au
|
|
xc ensemble derivative state 1: 0.0125689655 au
|
|
|
|
x ensemble derivative state 2: -0.1550172417 au
|
|
c ensemble derivative state 2: 0.0000000000 au
|
|
xc ensemble derivative state 2: -0.1550172417 au
|
|
-------------------------------------------------
|
|
|
|
-------------------------------------------------
|
|
INDIVIDUAL AND EXCITATION ENERGIES
|
|
-------------------------------------------------
|
|
Individual energy state 1: -1.1352406718 au
|
|
Individual energy state 2: 0.0797986836 au
|
|
-------------------------------------------------
|
|
Excitation energy 1 -> 2: 1.2150393555 au
|
|
|
|
x energy contribution : 0.5721504873 au
|
|
c energy contribution : 0.0586639320 au
|
|
xc energy contribution : 0.6308144193 au
|
|
|
|
x ensemble derivative : -0.1675862073 au
|
|
c ensemble derivative : 0.0000000000 au
|
|
xc ensemble derivative : -0.1675862073 au
|
|
-------------------------------------------------
|
|
Excitation energy 1 -> 2: 33.0629049319 eV
|
|
|
|
x energy contribution : 15.5690077707 eV
|
|
c energy contribution : 1.5963268986 eV
|
|
xc energy contribution : 17.1653346693 eV
|
|
|
|
x ensemble derivative : -4.5602529777 eV
|
|
c ensemble derivative : 0.0000000000 eV
|
|
xc ensemble derivative : -4.5602529777 eV
|
|
-------------------------------------------------
|
|
|
|
Total CPU time for GOC-RKS = 35.421 seconds
|
|
|