941 lines
60 KiB
Plaintext
941 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 0.57500000
|
|
2 0.42500000
|
|
|
|
|
|
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 0.014569 seconds
|
|
1
|
|
2
|
|
3
|
|
4
|
|
7
|
|
10
|
|
13
|
|
19
|
|
25
|
|
26
|
|
27
|
|
28
|
|
29
|
|
32
|
|
35
|
|
38
|
|
44
|
|
Computed ERIs in 0.947374 seconds
|
|
Scaling integrals by 1.0000000000000000
|
|
|
|
Total CPU time for reading integrals = 0.418 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 | 13.9245201002 | -0.7541627133 | -0.0999424664 | 0.148843 | 2.000010 |
|
|
| 2 | -0.7971576028 | -0.4148200340 | -0.0737162087 | 0.047282 | 2.000000 |
|
|
| 3 | -0.8199665903 | -0.4857667631 | -0.0811752770 | 0.008499 | 2.000000 |
|
|
| 4 | -0.8203209003 | -0.4905391776 | -0.0817299701 | 0.000967 | 2.000000 |
|
|
| 5 | -0.8203307988 | -0.4920110006 | -0.0818806452 | 0.000042 | 2.000000 |
|
|
| 6 | -0.8203308436 | -0.4921320278 | -0.0818936747 | 0.000012 | 2.000000 |
|
|
| 7 | -0.8203308448 | -0.4921164640 | -0.0818922626 | 0.000001 | 2.000000 |
|
|
------------------------------------------------------------------------------------------
|
|
|
|
-------------------------------------------------
|
|
Summary
|
|
-------------------------------------------------
|
|
One-electron energy: -1.9219521393 au
|
|
Kinetic energy: 1.0746270729 au
|
|
Potential energy: -2.9965792122 au
|
|
-------------------------------------------------
|
|
Two-electron energy: 0.3873355802 au
|
|
Coulomb energy: 0.9613443068 au
|
|
Exchange energy: -0.4921164640 au
|
|
Correlation energy: -0.0818922626 au
|
|
-------------------------------------------------
|
|
Electronic energy: -1.5346165591 au
|
|
Nuclear repulsion: 0.7142857143 au
|
|
Kohn-Sham energy: -0.8203308448 au
|
|
-------------------------------------------------
|
|
KS HOMO energy: -16.100257 eV
|
|
KS LUMO energy: -2.227344 eV
|
|
KS HOMO-LUMO gap: 13.872914 eV
|
|
-------------------------------------------------
|
|
|
|
-----------------------------------------
|
|
Kohn-Sham orbital coefficients
|
|
-----------------------------------------
|
|
1 2 3 4 5
|
|
1 -0.92459001 -0.44265170 -0.21086207 0.26659482 0.00000000
|
|
2 -0.29176406 -0.21297476 -0.06130917 -0.29694249 0.00000000
|
|
3 -0.08434913 1.30875156 -0.18215914 -1.78129563 0.00000000
|
|
4 0.00132742 -1.37290813 0.57384004 -5.43521996 0.00000000
|
|
5 0.00000000 0.00000000 0.00000000 0.00000000 0.01962776
|
|
6 0.00000000 0.00000000 0.00000000 0.00000000 0.00111585
|
|
7 -0.01665504 0.01408175 -0.00669345 -0.01019053 0.00000000
|
|
8 0.00000000 0.00000000 0.00000000 0.00000000 0.05042290
|
|
9 0.00000000 0.00000000 0.00000000 0.00000000 0.00286656
|
|
10 -0.02401222 0.08470774 -0.02696294 -0.18324609 0.00000000
|
|
11 0.00000000 0.00000000 0.00000000 0.00000000 0.47865325
|
|
12 0.00000000 0.00000000 0.00000000 0.00000000 0.02721164
|
|
13 -0.00412863 0.59360786 -0.20654701 -0.88318305 0.00000000
|
|
14 -0.00061245 -0.00003018 0.00568974 -0.00559450 0.00000000
|
|
15 0.00000000 0.00000000 -0.00000000 0.00000000 0.00000000
|
|
16 0.00000000 0.00000000 0.00000000 0.00000000 0.00362483
|
|
17 -0.00061245 -0.00003019 0.00568974 -0.00559450 0.00000000
|
|
18 0.00000000 0.00000000 0.00000000 0.00000000 0.00020607
|
|
19 -0.00364405 0.00663212 0.00412130 -0.01626500 0.00000000
|
|
20 0.00041063 -0.00676434 0.04927289 -0.07629799 0.00000000
|
|
21 -0.00000000 -0.00000001 0.00000000 0.00000000 0.00000000
|
|
22 0.00000000 0.00000000 0.00000000 0.00000000 -0.01305845
|
|
23 0.00041066 -0.00676418 0.04927283 -0.07629807 0.00000000
|
|
24 0.00000000 0.00000000 0.00000000 0.00000000 -0.00074238
|
|
25 -0.00595607 0.01362504 0.01711014 -0.15718546 0.00000000
|
|
26 -0.92459001 0.44265170 -0.21086207 -0.26659482 0.00000000
|
|
27 -0.29176406 0.21297476 -0.06130917 0.29694249 0.00000000
|
|
28 -0.08434913 -1.30875156 -0.18215914 1.78129563 0.00000000
|
|
29 0.00132742 1.37290813 0.57384004 5.43521996 0.00000000
|
|
30 0.00000000 0.00000000 0.00000000 0.00000000 0.01962776
|
|
31 0.00000000 0.00000000 0.00000000 0.00000000 0.00111585
|
|
32 0.01665504 0.01408175 0.00669345 -0.01019053 0.00000000
|
|
33 0.00000000 0.00000000 0.00000000 0.00000000 0.05042290
|
|
34 0.00000000 0.00000000 0.00000000 0.00000000 0.00286656
|
|
35 0.02401222 0.08470774 0.02696294 -0.18324609 0.00000000
|
|
36 0.00000000 0.00000000 0.00000000 0.00000000 0.47865325
|
|
37 0.00000000 0.00000000 0.00000000 0.00000000 0.02721164
|
|
38 0.00412863 0.59360786 0.20654701 -0.88318305 0.00000000
|
|
39 -0.00061245 0.00003018 0.00568974 0.00559450 0.00000000
|
|
40 0.00000000 -0.00000000 -0.00000000 0.00000000 0.00000000
|
|
41 0.00000000 0.00000000 0.00000000 0.00000000 -0.00362483
|
|
42 -0.00061245 0.00003019 0.00568974 0.00559450 0.00000000
|
|
43 0.00000000 0.00000000 0.00000000 0.00000000 -0.00020607
|
|
44 -0.00364405 -0.00663212 0.00412130 0.01626500 0.00000000
|
|
45 0.00041063 0.00676434 0.04927289 0.07629799 0.00000000
|
|
46 -0.00000000 0.00000001 0.00000000 -0.00000000 0.00000000
|
|
47 0.00000000 0.00000000 0.00000000 0.00000000 0.01305845
|
|
48 0.00041066 0.00676418 0.04927283 0.07629807 0.00000000
|
|
49 0.00000000 0.00000000 0.00000000 0.00000000 0.00074238
|
|
50 -0.00595607 -0.01362504 0.01711014 0.15718546 0.00000000
|
|
6 7 8 9 10
|
|
1 0.00000000 -0.49883957 0.00000000 0.00000000 0.58263414
|
|
2 0.00000000 -0.24237063 0.00000000 0.00000000 0.93856624
|
|
3 0.00000000 1.96760404 0.00000000 0.00000000 -1.53421703
|
|
4 0.00000000 -0.74166381 0.00000000 0.00000000 0.21502814
|
|
5 0.00111585 0.00000000 -0.01051132 0.00059868 0.00000000
|
|
6 -0.01962776 0.00000000 -0.00059868 -0.01051133 0.00000000
|
|
7 0.00000000 0.00041117 0.00000000 0.00000000 0.00630574
|
|
8 0.00286656 0.00000000 0.31302469 -0.01782859 0.00000000
|
|
9 -0.05042290 0.00000000 0.01782859 0.31302482 0.00000000
|
|
10 0.00000000 -0.16144727 0.00000000 0.00000000 -0.06987824
|
|
11 0.02721164 0.00000000 2.88333639 -0.16422289 0.00000000
|
|
12 -0.47865326 0.00000000 0.16422288 2.88333669 0.00000000
|
|
13 0.00000000 -1.29624026 0.00000000 0.00000000 -1.99598630
|
|
14 0.00000000 -0.02932904 0.00000000 0.00000000 0.04202476
|
|
15 0.00000000 -0.00000000 0.00000000 0.00000000 0.00000000
|
|
16 0.00020607 0.00000000 -0.00072513 0.00004130 0.00000000
|
|
17 0.00000000 -0.02932903 0.00000000 0.00000000 0.04202475
|
|
18 -0.00362483 0.00000000 -0.00004130 -0.00072514 0.00000000
|
|
19 0.00000000 -0.03681908 0.00000000 0.00000000 0.05761931
|
|
20 0.00000000 -0.22204651 0.00000000 0.00000000 0.49699237
|
|
21 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000001
|
|
22 -0.00074238 0.00000000 0.31088406 -0.01770667 0.00000000
|
|
23 0.00000000 -0.22204659 0.00000000 0.00000000 0.49699253
|
|
24 0.01305847 0.00000000 0.01770667 0.31088421 0.00000000
|
|
25 0.00000000 -0.51108008 0.00000000 0.00000000 0.20423508
|
|
26 0.00000000 -0.49883957 0.00000000 0.00000000 0.58263414
|
|
27 0.00000000 -0.24237063 0.00000000 0.00000000 0.93856624
|
|
28 0.00000000 1.96760404 0.00000000 0.00000000 -1.53421704
|
|
29 0.00000000 -0.74166381 0.00000000 0.00000000 0.21502814
|
|
30 0.00111585 0.00000000 0.01051132 -0.00059868 0.00000000
|
|
31 -0.01962776 0.00000000 0.00059868 0.01051133 0.00000000
|
|
32 0.00000000 -0.00041117 0.00000000 0.00000000 -0.00630574
|
|
33 0.00286656 0.00000000 -0.31302469 0.01782859 0.00000000
|
|
34 -0.05042290 0.00000000 -0.01782859 -0.31302482 0.00000000
|
|
35 0.00000000 0.16144727 0.00000000 0.00000000 0.06987824
|
|
36 0.02721164 0.00000000 -2.88333639 0.16422289 0.00000000
|
|
37 -0.47865326 0.00000000 -0.16422288 -2.88333669 0.00000000
|
|
38 0.00000000 1.29624026 0.00000000 0.00000000 1.99598630
|
|
39 0.00000000 -0.02932904 0.00000000 0.00000000 0.04202476
|
|
40 0.00000000 -0.00000000 0.00000000 0.00000000 0.00000000
|
|
41 -0.00020607 0.00000000 -0.00072513 0.00004130 0.00000000
|
|
42 0.00000000 -0.02932903 0.00000000 0.00000000 0.04202475
|
|
43 0.00362483 0.00000000 -0.00004130 -0.00072514 0.00000000
|
|
44 0.00000000 -0.03681908 0.00000000 0.00000000 0.05761931
|
|
45 0.00000000 -0.22204651 0.00000000 0.00000000 0.49699237
|
|
46 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000001
|
|
47 0.00074238 0.00000000 0.31088406 -0.01770667 0.00000000
|
|
48 0.00000000 -0.22204659 0.00000000 0.00000000 0.49699253
|
|
49 -0.01305847 0.00000000 0.01770667 0.31088421 0.00000000
|
|
50 0.00000000 -0.51108008 0.00000000 0.00000000 0.20423508
|
|
11 12 13 14 15
|
|
1 -0.54062848 0.81120336 0.00000028 0.00000003 0.00000000
|
|
2 -3.13974223 2.27407554 0.00000027 0.00000003 0.00000000
|
|
3 -56.90154930 -86.02574329 -0.00000203 -0.00000023 0.00000000
|
|
4 -3.93335068 0.44953435 0.00000027 0.00000003 0.00000000
|
|
5 0.00000000 0.00000000 0.00000000 0.00000000 0.01986026
|
|
6 0.00000000 0.00000000 0.00000000 0.00000000 0.00112625
|
|
7 -0.00130278 -0.04120464 -0.00000002 -0.00000000 0.00000000
|
|
8 0.00000000 0.00000000 0.00000000 0.00000000 -0.62832426
|
|
9 0.00000000 0.00000000 0.00000000 0.00000000 -0.03563161
|
|
10 -1.23284335 -0.76784709 0.00000005 0.00000001 0.00000000
|
|
11 0.00000000 0.00000000 0.00000000 0.00000000 0.42696192
|
|
12 0.00000000 0.00000000 0.00000000 0.00000000 0.02421256
|
|
13 -13.84370568 -18.03448197 -0.00000021 -0.00000002 0.00000000
|
|
14 0.00677377 0.07994855 -0.02475397 -0.00000076 0.00000000
|
|
15 -0.00000000 0.00000000 0.00000089 -0.02858318 0.00000000
|
|
16 0.00000000 0.00000000 0.00000000 0.00000000 0.00474945
|
|
17 0.00677377 0.07994854 0.02475412 0.00000078 0.00000000
|
|
18 0.00000000 0.00000000 0.00000000 0.00000000 0.00026934
|
|
19 -0.04660255 0.02149533 0.00000009 0.00000001 0.00000000
|
|
20 0.35498585 1.98537144 0.46784764 0.00001470 0.00000000
|
|
21 -0.00000000 -0.00000001 -0.00001688 0.54022300 0.00000000
|
|
22 0.00000000 0.00000000 0.00000000 0.00000000 -0.16412666
|
|
23 0.35498590 1.98537163 -0.46784625 -0.00001454 0.00000000
|
|
24 0.00000000 0.00000000 0.00000000 0.00000000 -0.00930745
|
|
25 -0.38822273 1.48759818 0.00000075 0.00000009 0.00000000
|
|
26 0.54062848 -0.81120336 0.00000028 0.00000003 0.00000000
|
|
27 3.13974223 -2.27407554 0.00000027 0.00000003 0.00000000
|
|
28 56.90154930 86.02574329 -0.00000203 -0.00000023 0.00000000
|
|
29 3.93335068 -0.44953435 0.00000027 0.00000003 0.00000000
|
|
30 0.00000000 0.00000000 0.00000000 0.00000000 0.01986026
|
|
31 0.00000000 0.00000000 0.00000000 0.00000000 0.00112625
|
|
32 -0.00130278 -0.04120464 0.00000002 0.00000000 0.00000000
|
|
33 0.00000000 0.00000000 0.00000000 0.00000000 -0.62832426
|
|
34 0.00000000 0.00000000 0.00000000 0.00000000 -0.03563161
|
|
35 -1.23284335 -0.76784709 -0.00000005 -0.00000001 0.00000000
|
|
36 0.00000000 0.00000000 0.00000000 0.00000000 0.42696192
|
|
37 0.00000000 0.00000000 0.00000000 0.00000000 0.02421256
|
|
38 -13.84370568 -18.03448197 0.00000021 0.00000002 0.00000000
|
|
39 -0.00677377 -0.07994855 -0.02475397 -0.00000076 0.00000000
|
|
40 0.00000000 -0.00000000 0.00000089 -0.02858318 0.00000000
|
|
41 0.00000000 0.00000000 0.00000000 0.00000000 -0.00474945
|
|
42 -0.00677377 -0.07994854 0.02475412 0.00000078 0.00000000
|
|
43 0.00000000 0.00000000 0.00000000 0.00000000 -0.00026934
|
|
44 0.04660255 -0.02149533 0.00000009 0.00000001 0.00000000
|
|
45 -0.35498585 -1.98537144 0.46784764 0.00001470 0.00000000
|
|
46 0.00000000 0.00000001 -0.00001688 0.54022300 0.00000000
|
|
47 0.00000000 0.00000000 0.00000000 0.00000000 0.16412666
|
|
48 -0.35498590 -1.98537163 -0.46784625 -0.00001454 0.00000000
|
|
49 0.00000000 0.00000000 0.00000000 0.00000000 0.00930745
|
|
50 0.38822273 -1.48759818 0.00000075 0.00000009 0.00000000
|
|
16 17 18 19 20
|
|
1 0.00000000 0.06609955 0.00000000 0.00000000 0.23599331
|
|
2 0.00000000 -0.57193705 0.00000000 0.00000000 0.91511186
|
|
3 0.00000000 -2.20393928 0.00000000 0.00000000 -2.61936447
|
|
4 0.00000000 0.39503441 0.00000000 0.00000000 0.22329187
|
|
5 0.00112625 0.00000000 0.06333183 -0.00360067 0.00000000
|
|
6 -0.01986025 0.00000000 0.00360067 0.06333184 0.00000000
|
|
7 0.00000000 -0.06943301 0.00000000 0.00000000 0.00012563
|
|
8 -0.03563161 0.00000000 -0.88548711 0.05034344 0.00000000
|
|
9 0.62832427 0.00000000 -0.05034344 -0.88548714 0.00000000
|
|
10 0.00000000 0.32352187 0.00000000 0.00000000 -0.14774102
|
|
11 0.02421256 0.00000000 -2.83854199 0.16138232 0.00000000
|
|
12 -0.42696191 0.00000000 -0.16138233 -2.83854173 0.00000000
|
|
13 0.00000000 1.75668850 0.00000000 0.00000000 -1.66141772
|
|
14 0.00000000 0.06643278 0.00000000 0.00000000 0.12624944
|
|
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
16 0.00026934 0.00000000 -0.01519328 0.00086380 0.00000000
|
|
17 0.00000000 0.06643276 0.00000000 0.00000000 0.12624943
|
|
18 -0.00474945 0.00000000 -0.00086380 -0.01519329 0.00000000
|
|
19 0.00000000 0.07894848 0.00000000 0.00000000 0.13192762
|
|
20 0.00000000 0.38878769 0.00000000 0.00000000 1.35619397
|
|
21 0.00000000 -0.00000002 0.00000000 0.00000000 -0.00000002
|
|
22 -0.00930745 0.00000000 -1.36165851 0.07741567 0.00000000
|
|
23 0.00000000 0.38878800 0.00000000 0.00000000 1.35619428
|
|
24 0.16412664 0.00000000 -0.07741567 -1.36165850 0.00000000
|
|
25 0.00000000 1.86833202 0.00000000 0.00000000 0.16981264
|
|
26 0.00000000 0.06609955 0.00000000 0.00000000 0.23599331
|
|
27 0.00000000 -0.57193705 0.00000000 0.00000000 0.91511186
|
|
28 0.00000000 -2.20393927 0.00000000 0.00000000 -2.61936447
|
|
29 0.00000000 0.39503441 0.00000000 0.00000000 0.22329187
|
|
30 0.00112625 0.00000000 -0.06333183 0.00360067 0.00000000
|
|
31 -0.01986025 0.00000000 -0.00360067 -0.06333184 0.00000000
|
|
32 0.00000000 0.06943301 0.00000000 0.00000000 -0.00012563
|
|
33 -0.03563161 0.00000000 0.88548711 -0.05034344 0.00000000
|
|
34 0.62832427 0.00000000 0.05034344 0.88548714 0.00000000
|
|
35 0.00000000 -0.32352187 0.00000000 0.00000000 0.14774102
|
|
36 0.02421256 0.00000000 2.83854199 -0.16138232 0.00000000
|
|
37 -0.42696191 0.00000000 0.16138233 2.83854173 0.00000000
|
|
38 0.00000000 -1.75668850 0.00000000 0.00000000 1.66141772
|
|
39 0.00000000 0.06643278 0.00000000 0.00000000 0.12624944
|
|
40 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
41 -0.00026934 0.00000000 -0.01519328 0.00086380 0.00000000
|
|
42 0.00000000 0.06643276 0.00000000 0.00000000 0.12624943
|
|
43 0.00474945 0.00000000 -0.00086380 -0.01519329 0.00000000
|
|
44 0.00000000 0.07894848 0.00000000 0.00000000 0.13192762
|
|
45 0.00000000 0.38878769 0.00000000 0.00000000 1.35619397
|
|
46 0.00000000 -0.00000002 0.00000000 0.00000000 -0.00000002
|
|
47 0.00930745 0.00000000 -1.36165851 0.07741567 0.00000000
|
|
48 0.00000000 0.38878800 0.00000000 0.00000000 1.35619428
|
|
49 -0.16412664 0.00000000 -0.07741567 -1.36165850 0.00000000
|
|
50 0.00000000 1.86833202 0.00000000 0.00000000 0.16981264
|
|
21 22 23 24 25
|
|
1 -0.25187698 0.00000001 -0.00000010 0.00000000 0.00000000
|
|
2 9.67504131 -0.00000025 0.00000221 0.00000000 0.00000000
|
|
3 31.98846790 -0.00000484 0.00004240 0.00000000 0.00000000
|
|
4 2.12879220 0.00000002 -0.00000014 0.00000000 0.00000000
|
|
5 0.00000000 0.00000000 0.00000000 -0.04097995 0.00233056
|
|
6 0.00000000 0.00000000 0.00000000 -0.00233056 -0.04097995
|
|
7 0.04924504 -0.00000000 0.00000003 0.00000000 0.00000000
|
|
8 0.00000000 0.00000000 0.00000000 0.59709389 -0.03395710
|
|
9 0.00000000 0.00000000 0.00000000 0.03395711 0.59709387
|
|
10 3.68036877 -0.00000018 0.00000158 0.00000000 0.00000000
|
|
11 0.00000000 0.00000000 0.00000000 -0.18059523 0.01027056
|
|
12 0.00000000 0.00000000 0.00000000 -0.01027056 -0.18059522
|
|
13 8.35286646 -0.00000099 0.00000870 0.00000000 0.00000000
|
|
14 0.00657874 0.00000090 0.03973918 0.00000000 0.00000000
|
|
15 -0.00000000 -0.04588711 0.00000103 0.00000000 0.00000000
|
|
16 0.00000000 0.00000000 0.00000000 0.02995067 -0.00170331
|
|
17 0.00657874 -0.00000088 -0.03973935 0.00000000 0.00000000
|
|
18 0.00000000 0.00000000 0.00000000 0.00170331 0.02995067
|
|
19 0.19247652 0.00000000 0.00000000 0.00000000 0.00000000
|
|
20 -0.00746406 -0.00002983 -1.34472131 0.00000000 0.00000000
|
|
21 -0.00000000 1.55274821 -0.00003471 0.00000000 0.00000000
|
|
22 0.00000000 0.00000000 0.00000000 -1.16066795 0.06600792
|
|
23 -0.00746399 0.00003029 1.34471731 0.00000000 0.00000000
|
|
24 0.00000000 0.00000000 0.00000000 -0.06600792 -1.16066795
|
|
25 2.48114885 0.00000007 -0.00000061 0.00000000 0.00000000
|
|
26 0.25187698 -0.00000001 0.00000010 0.00000000 0.00000000
|
|
27 -9.67504131 0.00000025 -0.00000221 0.00000000 0.00000000
|
|
28 -31.98846790 0.00000484 -0.00004240 0.00000000 0.00000000
|
|
29 -2.12879220 -0.00000002 0.00000014 0.00000000 0.00000000
|
|
30 0.00000000 0.00000000 0.00000000 -0.04097995 0.00233056
|
|
31 0.00000000 0.00000000 0.00000000 -0.00233056 -0.04097995
|
|
32 0.04924504 -0.00000000 0.00000003 0.00000000 0.00000000
|
|
33 0.00000000 0.00000000 0.00000000 0.59709389 -0.03395710
|
|
34 0.00000000 0.00000000 0.00000000 0.03395711 0.59709387
|
|
35 3.68036877 -0.00000018 0.00000158 0.00000000 0.00000000
|
|
36 0.00000000 0.00000000 0.00000000 -0.18059523 0.01027056
|
|
37 0.00000000 0.00000000 0.00000000 -0.01027056 -0.18059522
|
|
38 8.35286646 -0.00000099 0.00000870 0.00000000 0.00000000
|
|
39 -0.00657874 -0.00000090 -0.03973918 0.00000000 0.00000000
|
|
40 0.00000000 0.04588711 -0.00000103 0.00000000 0.00000000
|
|
41 0.00000000 0.00000000 0.00000000 -0.02995067 0.00170331
|
|
42 -0.00657874 0.00000088 0.03973935 0.00000000 0.00000000
|
|
43 0.00000000 0.00000000 0.00000000 -0.00170331 -0.02995067
|
|
44 -0.19247652 0.00000000 -0.00000000 0.00000000 0.00000000
|
|
45 0.00746406 0.00002983 1.34472131 0.00000000 0.00000000
|
|
46 0.00000000 -1.55274821 0.00003471 0.00000000 0.00000000
|
|
47 0.00000000 0.00000000 0.00000000 1.16066795 -0.06600792
|
|
48 0.00746399 -0.00003029 -1.34471731 0.00000000 0.00000000
|
|
49 0.00000000 0.00000000 0.00000000 0.06600792 1.16066795
|
|
50 -2.48114885 -0.00000007 0.00000061 0.00000000 0.00000000
|
|
26 27 28 29 30
|
|
1 0.19761222 -0.41574539 0.00000000 0.00000000 -1.37776935
|
|
2 -6.02912205 2.18069591 0.00000000 0.00000000 -28.58000748
|
|
3 -76.09973513 1.24929965 0.00000000 0.00000000 -36.73827394
|
|
4 0.12528322 -0.19101474 0.00000000 0.00000000 -1.08751840
|
|
5 0.00000000 0.00000000 -0.06379168 -0.00361887 0.00000000
|
|
6 0.00000000 0.00000000 -0.00361887 0.06379167 0.00000000
|
|
7 -0.07262906 0.07123267 0.00000000 0.00000000 -0.08543248
|
|
8 0.00000000 0.00000000 3.69761059 0.20976343 0.00000000
|
|
9 0.00000000 0.00000000 0.20976344 -3.69761054 0.00000000
|
|
10 -3.67211997 -2.18817067 0.00000000 0.00000000 -13.21969634
|
|
11 0.00000000 0.00000000 2.00194236 0.11356910 0.00000000
|
|
12 0.00000000 0.00000000 0.11356910 -2.00194229 0.00000000
|
|
13 -15.64642319 -1.50502816 0.00000000 0.00000000 -8.53993151
|
|
14 0.18903547 -0.05284684 0.00000000 0.00000000 0.04159624
|
|
15 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000
|
|
16 0.00000000 0.00000000 0.08427561 0.00478091 0.00000000
|
|
17 0.18903544 -0.05284685 0.00000000 0.00000000 0.04159625
|
|
18 0.00000000 0.00000000 0.00478091 -0.08427561 0.00000000
|
|
19 -0.01940685 -0.12642036 0.00000000 0.00000000 -0.37137021
|
|
20 3.91971217 -0.18338313 0.00000000 0.00000000 1.79951403
|
|
21 -0.00000008 0.00000000 0.00000000 0.00000000 0.00000000
|
|
22 0.00000000 0.00000000 1.85526347 0.10524809 0.00000000
|
|
23 3.91971346 -0.18338313 0.00000000 0.00000000 1.79951401
|
|
24 0.00000000 0.00000000 0.10524809 -1.85526345 0.00000000
|
|
25 0.90801773 -2.46919339 0.00000000 0.00000000 -2.03872403
|
|
26 -0.19761222 -0.41574539 0.00000000 0.00000000 1.37776935
|
|
27 6.02912205 2.18069591 0.00000000 0.00000000 28.58000748
|
|
28 76.09973513 1.24929965 0.00000000 0.00000000 36.73827394
|
|
29 -0.12528322 -0.19101474 0.00000000 0.00000000 1.08751840
|
|
30 0.00000000 0.00000000 0.06379168 0.00361887 0.00000000
|
|
31 0.00000000 0.00000000 0.00361887 -0.06379167 0.00000000
|
|
32 -0.07262906 -0.07123267 0.00000000 0.00000000 -0.08543248
|
|
33 0.00000000 0.00000000 -3.69761059 -0.20976343 0.00000000
|
|
34 0.00000000 0.00000000 -0.20976344 3.69761054 0.00000000
|
|
35 -3.67211997 2.18817067 0.00000000 0.00000000 -13.21969634
|
|
36 0.00000000 0.00000000 -2.00194236 -0.11356910 0.00000000
|
|
37 0.00000000 0.00000000 -0.11356910 2.00194229 0.00000000
|
|
38 -15.64642319 1.50502816 0.00000000 0.00000000 -8.53993151
|
|
39 -0.18903547 -0.05284684 0.00000000 0.00000000 -0.04159624
|
|
40 -0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
41 0.00000000 0.00000000 0.08427561 0.00478091 0.00000000
|
|
42 -0.18903544 -0.05284685 0.00000000 0.00000000 -0.04159625
|
|
43 0.00000000 0.00000000 0.00478091 -0.08427561 0.00000000
|
|
44 0.01940685 -0.12642036 0.00000000 0.00000000 0.37137021
|
|
45 -3.91971217 -0.18338313 0.00000000 0.00000000 -1.79951403
|
|
46 0.00000008 0.00000000 0.00000000 0.00000000 -0.00000000
|
|
47 0.00000000 0.00000000 1.85526347 0.10524809 0.00000000
|
|
48 -3.91971346 -0.18338313 0.00000000 0.00000000 -1.79951401
|
|
49 0.00000000 0.00000000 0.10524809 -1.85526345 0.00000000
|
|
50 -0.90801773 -2.46919339 0.00000000 0.00000000 2.03872403
|
|
31 32 33 34 35
|
|
1 6.58856730 -5.47713646 0.00000000 0.00000000 0.00000036
|
|
2 -2.13302371 21.12906169 0.00000000 0.00000000 -0.00000014
|
|
3 -2.50523818 48.20876977 0.00000000 0.00000000 -0.00000014
|
|
4 0.20668242 -0.43211614 0.00000000 0.00000000 0.00000001
|
|
5 0.00000000 0.00000000 0.63164848 -0.03572504 0.00000000
|
|
6 0.00000000 0.00000000 0.03572504 0.63164848 0.00000000
|
|
7 -0.00782240 0.55711540 0.00000000 0.00000000 -0.00000000
|
|
8 0.00000000 0.00000000 -0.47184683 0.02668691 0.00000000
|
|
9 0.00000000 0.00000000 -0.02668691 -0.47184683 0.00000000
|
|
10 -0.43103586 9.21459441 0.00000000 0.00000000 -0.00000002
|
|
11 0.00000000 0.00000000 0.16628667 -0.00940491 0.00000000
|
|
12 0.00000000 0.00000000 0.00940491 0.16628667 0.00000000
|
|
13 -0.75498127 9.45383981 0.00000000 0.00000000 -0.00000003
|
|
14 0.53409409 -0.66199618 0.00000000 0.00000000 0.59163995
|
|
15 -0.00000000 0.00000000 0.00000000 0.00000000 -0.00003800
|
|
16 0.00000000 0.00000000 0.33174010 -0.01876270 0.00000000
|
|
17 0.53409415 -0.66199622 0.00000000 0.00000000 -0.59163989
|
|
18 0.00000000 0.00000000 0.01876270 0.33174010 0.00000000
|
|
19 0.88078343 0.26129400 0.00000000 0.00000000 0.00000005
|
|
20 1.57434313 -4.19731378 0.00000000 0.00000000 -0.21744525
|
|
21 0.00000000 -0.00000000 0.00000000 0.00000000 0.00001396
|
|
22 0.00000000 0.00000000 -0.16379527 0.00926400 0.00000000
|
|
23 1.57434312 -4.19731376 0.00000000 0.00000000 0.21744543
|
|
24 0.00000000 0.00000000 -0.00926400 -0.16379528 0.00000000
|
|
25 0.79073377 -1.36010310 0.00000000 0.00000000 0.00000005
|
|
26 6.58856730 5.47713646 0.00000000 0.00000000 0.00000036
|
|
27 -2.13302371 -21.12906169 0.00000000 0.00000000 -0.00000014
|
|
28 -2.50523818 -48.20876977 0.00000000 0.00000000 -0.00000014
|
|
29 0.20668242 0.43211614 0.00000000 0.00000000 0.00000001
|
|
30 0.00000000 0.00000000 0.63164848 -0.03572504 0.00000000
|
|
31 0.00000000 0.00000000 0.03572504 0.63164848 0.00000000
|
|
32 0.00782240 0.55711540 0.00000000 0.00000000 0.00000000
|
|
33 0.00000000 0.00000000 -0.47184683 0.02668691 0.00000000
|
|
34 0.00000000 0.00000000 -0.02668691 -0.47184683 0.00000000
|
|
35 0.43103586 9.21459441 0.00000000 0.00000000 0.00000002
|
|
36 0.00000000 0.00000000 0.16628667 -0.00940491 0.00000000
|
|
37 0.00000000 0.00000000 0.00940491 0.16628667 0.00000000
|
|
38 0.75498127 9.45383981 0.00000000 0.00000000 0.00000003
|
|
39 0.53409409 0.66199618 0.00000000 0.00000000 0.59163995
|
|
40 -0.00000000 -0.00000000 0.00000000 0.00000000 -0.00003800
|
|
41 0.00000000 0.00000000 -0.33174010 0.01876270 0.00000000
|
|
42 0.53409415 0.66199622 0.00000000 0.00000000 -0.59163989
|
|
43 0.00000000 0.00000000 -0.01876270 -0.33174010 0.00000000
|
|
44 0.88078343 -0.26129400 0.00000000 0.00000000 0.00000005
|
|
45 1.57434313 4.19731378 0.00000000 0.00000000 -0.21744525
|
|
46 0.00000000 0.00000000 0.00000000 0.00000000 0.00001396
|
|
47 0.00000000 0.00000000 0.16379527 -0.00926400 0.00000000
|
|
48 1.57434312 4.19731376 0.00000000 0.00000000 0.21744543
|
|
49 0.00000000 0.00000000 0.00926400 0.16379528 0.00000000
|
|
50 0.79073377 1.36010310 0.00000000 0.00000000 0.00000005
|
|
36 37 38 39 40
|
|
1 -0.00000004 0.10138903 -0.00000009 -0.00000001 0.00000000
|
|
2 0.00000002 -1.88749535 0.00000099 0.00000011 0.00000000
|
|
3 0.00000002 -0.64087689 0.00000166 0.00000019 0.00000000
|
|
4 -0.00000000 0.08697430 0.00000000 0.00000000 0.00000000
|
|
5 0.00000000 0.00000000 0.00000000 0.00000000 -0.69185765
|
|
6 0.00000000 0.00000000 0.00000000 0.00000000 -0.03904531
|
|
7 0.00000000 -1.00135236 0.00000001 0.00000000 0.00000000
|
|
8 0.00000000 0.00000000 0.00000000 0.00000000 0.47610159
|
|
9 0.00000000 0.00000000 0.00000000 0.00000000 0.02686902
|
|
10 0.00000000 2.16606803 0.00000044 0.00000005 0.00000000
|
|
11 0.00000000 0.00000000 0.00000000 0.00000000 -0.11410200
|
|
12 0.00000000 0.00000000 0.00000000 0.00000000 -0.00643940
|
|
13 0.00000000 0.73190167 0.00000034 0.00000004 0.00000000
|
|
14 -0.00003291 0.06493359 -0.82020466 -0.00003700 0.00000000
|
|
15 -0.68316695 0.00000000 0.00004272 -0.94709072 0.00000000
|
|
16 0.00000000 0.00000000 0.00000000 0.00000000 0.61286838
|
|
17 0.00003290 0.06493359 0.82020460 0.00003699 0.00000000
|
|
18 0.00000000 0.00000000 0.00000000 0.00000000 0.03458751
|
|
19 -0.00000001 0.52179167 0.00000002 0.00000000 0.00000000
|
|
20 0.00001208 0.13862730 0.46368892 0.00002090 0.00000000
|
|
21 0.25108451 0.00000000 -0.00002415 0.53542174 0.00000000
|
|
22 0.00000000 0.00000000 0.00000000 0.00000000 -0.37258909
|
|
23 -0.00001210 0.13862730 -0.46368920 -0.00002093 0.00000000
|
|
24 0.00000000 0.00000000 0.00000000 0.00000000 -0.02102724
|
|
25 -0.00000001 1.58308687 -0.00000002 -0.00000000 0.00000000
|
|
26 -0.00000004 0.10138903 0.00000009 0.00000001 0.00000000
|
|
27 0.00000002 -1.88749535 -0.00000099 -0.00000011 0.00000000
|
|
28 0.00000002 -0.64087689 -0.00000166 -0.00000019 0.00000000
|
|
29 -0.00000000 0.08697430 -0.00000000 0.00000000 0.00000000
|
|
30 0.00000000 0.00000000 0.00000000 0.00000000 -0.69185765
|
|
31 0.00000000 0.00000000 0.00000000 0.00000000 -0.03904531
|
|
32 -0.00000000 1.00135236 0.00000001 0.00000000 0.00000000
|
|
33 0.00000000 0.00000000 0.00000000 0.00000000 0.47610159
|
|
34 0.00000000 0.00000000 0.00000000 0.00000000 0.02686902
|
|
35 -0.00000000 -2.16606803 0.00000044 0.00000005 0.00000000
|
|
36 0.00000000 0.00000000 0.00000000 0.00000000 -0.11410200
|
|
37 0.00000000 0.00000000 0.00000000 0.00000000 -0.00643940
|
|
38 -0.00000000 -0.73190167 0.00000034 0.00000004 0.00000000
|
|
39 -0.00003291 0.06493359 0.82020466 0.00003700 0.00000000
|
|
40 -0.68316695 0.00000000 -0.00004272 0.94709072 0.00000000
|
|
41 0.00000000 0.00000000 0.00000000 0.00000000 -0.61286838
|
|
42 0.00003290 0.06493359 -0.82020460 -0.00003699 0.00000000
|
|
43 0.00000000 0.00000000 0.00000000 0.00000000 -0.03458751
|
|
44 -0.00000001 0.52179167 -0.00000002 -0.00000000 0.00000000
|
|
45 0.00001208 0.13862730 -0.46368892 -0.00002090 0.00000000
|
|
46 0.25108451 0.00000000 0.00002415 -0.53542174 0.00000000
|
|
47 0.00000000 0.00000000 0.00000000 0.00000000 0.37258909
|
|
48 -0.00001210 0.13862730 0.46368920 0.00002093 0.00000000
|
|
49 0.00000000 0.00000000 0.00000000 0.00000000 0.02102724
|
|
50 -0.00000001 1.58308687 0.00000002 0.00000000 0.00000000
|
|
41 42 43 44 45
|
|
1 0.00000000 0.00000000 0.00000000 -3.96527456 -4.75308534
|
|
2 0.00000000 0.00000000 0.00000000 -20.03530613 3.97605929
|
|
3 0.00000000 0.00000000 0.00000000 -10.58078854 2.00428945
|
|
4 0.00000000 0.00000000 0.00000000 -0.74799516 -0.16350555
|
|
5 -0.03904531 -0.60892287 0.03448124 0.00000000 0.00000000
|
|
6 0.69185765 -0.03448124 -0.60892288 0.00000000 0.00000000
|
|
7 0.00000000 0.00000000 0.00000000 0.27868450 -0.09659842
|
|
8 0.02686902 3.27955635 -0.18571016 0.00000000 0.00000000
|
|
9 -0.47610159 0.18571016 3.27955638 0.00000000 0.00000000
|
|
10 0.00000000 0.00000000 0.00000000 -9.98257111 0.66081351
|
|
11 -0.00643940 0.75547226 -0.04277983 0.00000000 0.00000000
|
|
12 0.11410200 0.04277983 0.75547226 0.00000000 0.00000000
|
|
13 0.00000000 0.00000000 0.00000000 -2.87300736 0.38631878
|
|
14 0.00000000 0.00000000 0.00000000 0.00502167 -1.76955382
|
|
15 0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000
|
|
16 0.03458751 1.00246383 -0.05676613 0.00000000 0.00000000
|
|
17 0.00000000 0.00000000 0.00000000 0.00502168 -1.76955382
|
|
18 -0.61286838 0.05676613 1.00246382 0.00000000 0.00000000
|
|
19 0.00000000 0.00000000 0.00000000 -1.63762069 -1.27673322
|
|
20 0.00000000 0.00000000 0.00000000 0.25655033 -1.40093544
|
|
21 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000
|
|
22 -0.02102724 1.02694944 -0.05815267 0.00000000 0.00000000
|
|
23 0.00000000 0.00000000 0.00000000 0.25655032 -1.40093544
|
|
24 0.37258910 0.05815267 1.02694945 0.00000000 0.00000000
|
|
25 0.00000000 0.00000000 0.00000000 -1.77379345 -0.89791556
|
|
26 0.00000000 0.00000000 0.00000000 3.96527456 -4.75308534
|
|
27 0.00000000 0.00000000 0.00000000 20.03530613 3.97605929
|
|
28 0.00000000 0.00000000 0.00000000 10.58078854 2.00428945
|
|
29 0.00000000 0.00000000 0.00000000 0.74799516 -0.16350555
|
|
30 -0.03904531 0.60892287 -0.03448124 0.00000000 0.00000000
|
|
31 0.69185765 0.03448124 0.60892288 0.00000000 0.00000000
|
|
32 0.00000000 0.00000000 0.00000000 0.27868450 0.09659842
|
|
33 0.02686902 -3.27955635 0.18571016 0.00000000 0.00000000
|
|
34 -0.47610159 -0.18571016 -3.27955638 0.00000000 0.00000000
|
|
35 0.00000000 0.00000000 0.00000000 -9.98257111 -0.66081351
|
|
36 -0.00643940 -0.75547226 0.04277983 0.00000000 0.00000000
|
|
37 0.11410200 -0.04277983 -0.75547226 0.00000000 0.00000000
|
|
38 0.00000000 0.00000000 0.00000000 -2.87300736 -0.38631878
|
|
39 0.00000000 0.00000000 0.00000000 -0.00502167 -1.76955382
|
|
40 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
41 -0.03458751 1.00246383 -0.05676613 0.00000000 0.00000000
|
|
42 0.00000000 0.00000000 0.00000000 -0.00502168 -1.76955382
|
|
43 0.61286838 0.05676613 1.00246382 0.00000000 0.00000000
|
|
44 0.00000000 0.00000000 0.00000000 1.63762069 -1.27673322
|
|
45 0.00000000 0.00000000 0.00000000 -0.25655033 -1.40093544
|
|
46 0.00000000 0.00000000 0.00000000 -0.00000000 -0.00000000
|
|
47 0.02102724 1.02694944 -0.05815267 0.00000000 0.00000000
|
|
48 0.00000000 0.00000000 0.00000000 -0.25655032 -1.40093544
|
|
49 -0.37258910 0.05815267 1.02694945 0.00000000 0.00000000
|
|
50 0.00000000 0.00000000 0.00000000 1.77379345 -0.89791556
|
|
46 47 48 49 50
|
|
1 0.00000000 0.00000000 2.59161756 -5.97442817 14.50648133
|
|
2 0.00000000 0.00000000 -19.17060558 0.27188113 9.67699342
|
|
3 0.00000000 0.00000000 -31.50049004 0.34018770 -4.42270585
|
|
4 0.00000000 0.00000000 0.35859661 -0.03938992 0.65447448
|
|
5 -1.11628712 -0.06294423 0.00000000 0.00000000 0.00000000
|
|
6 -0.06294423 1.11628712 0.00000000 0.00000000 0.00000000
|
|
7 0.00000000 0.00000000 -0.41605753 -0.19483769 3.00442784
|
|
8 0.09660032 0.00544701 0.00000000 0.00000000 0.00000000
|
|
9 0.00544701 -0.09660030 0.00000000 0.00000000 0.00000000
|
|
10 0.00000000 0.00000000 -7.34587054 1.12503181 6.06896997
|
|
11 0.47817195 0.02696274 0.00000000 0.00000000 0.00000000
|
|
12 0.02696274 -0.47817195 0.00000000 0.00000000 0.00000000
|
|
13 0.00000000 0.00000000 -6.04793996 0.03156622 -0.25940247
|
|
14 0.00000000 0.00000000 1.77786005 -0.51153807 0.84877225
|
|
15 0.00000000 0.00000000 -0.00000000 0.00000000 0.00000000
|
|
16 -1.30295935 -0.07347014 0.00000000 0.00000000 0.00000000
|
|
17 0.00000000 0.00000000 1.77786007 -0.51153807 0.84877225
|
|
18 -0.07347014 1.30295936 0.00000000 0.00000000 0.00000000
|
|
19 0.00000000 0.00000000 0.60709943 1.21543402 3.61631967
|
|
20 0.00000000 0.00000000 3.29474589 -0.21903726 1.02416285
|
|
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
22 0.31092578 0.01753221 0.00000000 0.00000000 0.00000000
|
|
23 0.00000000 0.00000000 3.29474588 -0.21903726 1.02416285
|
|
24 0.01753221 -0.31092578 0.00000000 0.00000000 0.00000000
|
|
25 0.00000000 0.00000000 1.35116872 0.10338009 1.86585992
|
|
26 0.00000000 0.00000000 -2.59161756 -5.97442817 -14.50648133
|
|
27 0.00000000 0.00000000 19.17060558 0.27188113 -9.67699342
|
|
28 0.00000000 0.00000000 31.50049004 0.34018770 4.42270585
|
|
29 0.00000000 0.00000000 -0.35859661 -0.03938992 -0.65447448
|
|
30 1.11628712 0.06294423 0.00000000 0.00000000 0.00000000
|
|
31 0.06294423 -1.11628712 0.00000000 0.00000000 0.00000000
|
|
32 0.00000000 0.00000000 -0.41605753 0.19483769 3.00442784
|
|
33 -0.09660032 -0.00544701 0.00000000 0.00000000 0.00000000
|
|
34 -0.00544701 0.09660030 0.00000000 0.00000000 0.00000000
|
|
35 0.00000000 0.00000000 -7.34587054 -1.12503181 6.06896997
|
|
36 -0.47817195 -0.02696274 0.00000000 0.00000000 0.00000000
|
|
37 -0.02696274 0.47817195 0.00000000 0.00000000 0.00000000
|
|
38 0.00000000 0.00000000 -6.04793996 -0.03156622 -0.25940247
|
|
39 0.00000000 0.00000000 -1.77786005 -0.51153807 -0.84877225
|
|
40 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
41 -1.30295935 -0.07347014 0.00000000 0.00000000 0.00000000
|
|
42 0.00000000 0.00000000 -1.77786007 -0.51153807 -0.84877225
|
|
43 -0.07347014 1.30295936 0.00000000 0.00000000 0.00000000
|
|
44 0.00000000 0.00000000 -0.60709943 1.21543402 -3.61631967
|
|
45 0.00000000 0.00000000 -3.29474589 -0.21903726 -1.02416285
|
|
46 0.00000000 0.00000000 -0.00000000 0.00000000 0.00000000
|
|
47 0.31092578 0.01753221 0.00000000 0.00000000 0.00000000
|
|
48 0.00000000 0.00000000 -3.29474588 -0.21903726 -1.02416285
|
|
49 0.01753221 -0.31092578 0.00000000 0.00000000 0.00000000
|
|
50 0.00000000 0.00000000 -1.35116872 0.10338009 -1.86585992
|
|
|
|
---------------------------------------
|
|
Kohn-Sham orbital energies
|
|
---------------------------------------
|
|
1
|
|
1 -0.59167355
|
|
2 -0.08185337
|
|
3 -0.03106210
|
|
4 0.02904401
|
|
5 0.02919397
|
|
6 0.02919408
|
|
7 0.12944884
|
|
8 0.16585427
|
|
9 0.16585433
|
|
10 0.19332008
|
|
11 0.23563396
|
|
12 0.34945032
|
|
13 0.54254486
|
|
14 0.54254732
|
|
15 0.58122336
|
|
16 0.58122342
|
|
17 0.58126368
|
|
18 0.65392363
|
|
19 0.65392371
|
|
20 0.73087006
|
|
21 0.78840654
|
|
22 0.82239789
|
|
23 0.82239989
|
|
24 0.83351299
|
|
25 0.83351310
|
|
26 0.98786878
|
|
27 1.44734640
|
|
28 1.57857851
|
|
29 1.57857858
|
|
30 1.97633710
|
|
31 2.44470908
|
|
32 2.60512197
|
|
33 3.00621807
|
|
34 3.00621811
|
|
35 3.06673037
|
|
36 3.06673223
|
|
37 3.69066973
|
|
38 3.87231857
|
|
39 3.87232071
|
|
40 3.87801610
|
|
41 3.87801614
|
|
42 3.97579240
|
|
43 3.97579246
|
|
44 4.60926085
|
|
45 4.99722837
|
|
46 5.16261530
|
|
47 5.16261533
|
|
48 5.19063878
|
|
49 5.40333342
|
|
50 9.31017893
|
|
|
|
-------------------------------------------------
|
|
ENSEMBLE ENERGIES
|
|
-------------------------------------------------
|
|
Ensemble energy: -0.8203308448 au
|
|
GIC Ensemble energy: -0.6992764425 au
|
|
-------------------------------------------------
|
|
|
|
-------------------------------------------------
|
|
INDIVIDUAL KINETIC ENERGIES
|
|
-------------------------------------------------
|
|
Kinetic energy state 1: 1.3335995785 au
|
|
Kinetic energy state 2: 0.7242525065 au
|
|
-------------------------------------------------
|
|
|
|
-------------------------------------------------
|
|
INDIVIDUAL POTENTIAL ENERGIES
|
|
-------------------------------------------------
|
|
Potential energy state 1: -3.8839357833 au
|
|
Potential energy state 2: -1.7960379690 au
|
|
-------------------------------------------------
|
|
|
|
-------------------------------------------------
|
|
INDIVIDUAL HARTREE ENERGIES
|
|
-------------------------------------------------
|
|
Hartree energy state 1: 1.4350839368 au
|
|
Hartree energy state 2: 0.6052363425 au
|
|
-------------------------------------------------
|
|
|
|
-------------------------------------------------
|
|
INDIVIDUAL EXCHANGE ENERGIES
|
|
-------------------------------------------------
|
|
Exchange energy state 1: -0.6675093878 au
|
|
Exchange energy state 2: -0.2548201555 au
|
|
-------------------------------------------------
|
|
|
|
-------------------------------------------------
|
|
INDIVIDUAL CORRELATION ENERGIES
|
|
-------------------------------------------------
|
|
Correlation energy state 1: -0.0957237517 au
|
|
Correlation energy state 2: -0.0631790715 au
|
|
-------------------------------------------------
|
|
|
|
-------------------------------------------------
|
|
ENSEMBLE DERIVATIVE CONTRIBUTIONS
|
|
-------------------------------------------------
|
|
|
|
x ensemble derivative state 1: 0.0584229375 au
|
|
c ensemble derivative state 1: 0.0000000000 au
|
|
xc ensemble derivative state 1: 0.0584229375 au
|
|
|
|
x ensemble derivative state 2: -0.0790427979 au
|
|
c ensemble derivative state 2: 0.0000000000 au
|
|
xc ensemble derivative state 2: -0.0790427979 au
|
|
-------------------------------------------------
|
|
|
|
-------------------------------------------------
|
|
INDIVIDUAL AND EXCITATION ENERGIES
|
|
-------------------------------------------------
|
|
Individual energy state 1: -1.1057767557 au
|
|
Individual energy state 2: -0.1493054305 au
|
|
-------------------------------------------------
|
|
Excitation energy 1 -> 2: 0.9564713252 au
|
|
|
|
x energy contribution : 0.4126892323 au
|
|
c energy contribution : 0.0325446802 au
|
|
xc energy contribution : 0.4452339125 au
|
|
|
|
x ensemble derivative : -0.1374657354 au
|
|
c ensemble derivative : 0.0000000000 au
|
|
xc ensemble derivative : -0.1374657354 au
|
|
-------------------------------------------------
|
|
Excitation energy 1 -> 2: 26.0269104463 eV
|
|
|
|
x energy contribution : 11.2298460070 eV
|
|
c energy contribution : 0.8855858551 eV
|
|
xc energy contribution : 12.1154318621 eV
|
|
|
|
x ensemble derivative : -3.7406331907 eV
|
|
c ensemble derivative : 0.0000000000 eV
|
|
xc ensemble derivative : -3.7406331907 eV
|
|
-------------------------------------------------
|
|
|
|
Total CPU time for GOC-RKS = 47.320 seconds
|
|
|