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 0.62500000
|
|
2 0.37500000
|
|
|
|
|
|
Nuclear Coordinates (Angstrom)
|
|
------------------------------
|
|
|
|
-----------------------------------------------------------------------
|
|
Center Atomic Element Coordinates (Angstroms)
|
|
Number X Y Z
|
|
-----------------------------------------------------------------------
|
|
1 1 H 0.000000 0.000000 0.000000
|
|
2 1 H 0.000000 0.000000 0.740848
|
|
-----------------------------------------------------------------------
|
|
|
|
|
|
Nuclear repulsion :
|
|
0.714285662548
|
|
|
|
Atomic Basis set
|
|
----------------
|
|
|
|
-----------------------------------------------------------------------
|
|
# Angular Coordinates (Bohr) Exponents Coefficients
|
|
Momentum X Y Z
|
|
-----------------------------------------------------------------------
|
|
1-4 S 0.0000 0.0000 0.0000 3.38700000e+01 6.06800000e-03
|
|
5.09500000e+00 4.53080000e-02
|
|
1.15900000e+00 2.02822000e-01
|
|
|
|
3.25800000e-01 1.00000000e+00
|
|
|
|
1.02700000e-01 1.00000000e+00
|
|
|
|
2.52600000e-02 1.00000000e+00
|
|
|
|
|
|
-----------------------------------------------------------------------
|
|
5-13 P 0.0000 0.0000 0.0000 1.40700000e+00 1.00000000e+00
|
|
|
|
3.88000000e-01 1.00000000e+00
|
|
|
|
1.02000000e-01 1.00000000e+00
|
|
|
|
|
|
-----------------------------------------------------------------------
|
|
14-25 D 0.0000 0.0000 0.0000 1.05700000e+00 1.00000000e+00
|
|
|
|
2.47000000e-01 1.00000000e+00
|
|
|
|
|
|
-----------------------------------------------------------------------
|
|
26-29 S 0.0000 0.0000 1.4000 3.38700000e+01 6.06800000e-03
|
|
5.09500000e+00 4.53080000e-02
|
|
1.15900000e+00 2.02822000e-01
|
|
|
|
3.25800000e-01 1.00000000e+00
|
|
|
|
1.02700000e-01 1.00000000e+00
|
|
|
|
2.52600000e-02 1.00000000e+00
|
|
|
|
|
|
-----------------------------------------------------------------------
|
|
30-38 P 0.0000 0.0000 1.4000 1.40700000e+00 1.00000000e+00
|
|
|
|
3.88000000e-01 1.00000000e+00
|
|
|
|
1.02000000e-01 1.00000000e+00
|
|
|
|
|
|
-----------------------------------------------------------------------
|
|
39-50 D 0.0000 0.0000 1.4000 1.05700000e+00 1.00000000e+00
|
|
|
|
2.47000000e-01 1.00000000e+00
|
|
|
|
|
|
-----------------------------------------------------------------------
|
|
|
|
171 significant shell pairs computed in 0.037096 seconds
|
|
1
|
|
2
|
|
3
|
|
4
|
|
7
|
|
10
|
|
13
|
|
19
|
|
25
|
|
26
|
|
27
|
|
28
|
|
29
|
|
32
|
|
35
|
|
38
|
|
44
|
|
Computed ERIs in 1.626735 seconds
|
|
Scaling integrals by 1.0000000000000000
|
|
|
|
Total CPU time for reading integrals = 0.615 seconds
|
|
|
|
|
|
Lowdin orthogonalization
|
|
|
|
----------------------------------------------------------
|
|
Quadrature grid: SG-1
|
|
----------------------------------------------------------
|
|
|
|
Radial precision = 0.1E-06
|
|
Number of radial points = 86
|
|
Number of angular points = 194
|
|
Total number of points = 16684
|
|
|
|
|
|
************************************************
|
|
* Restricted Kohn-Sham calculation *
|
|
* *** for ensembles *** *
|
|
************************************************
|
|
|
|
|
|
*******************************************************************
|
|
* EXCHANGE RUNG *
|
|
*******************************************************************
|
|
* 1st rung of Jacob's ladder: local-density approximation (LDA) *
|
|
* You have selected the following functional: RMFL20 *
|
|
*******************************************************************
|
|
|
|
|
|
*******************************************************************
|
|
* CORRELATION RUNG *
|
|
*******************************************************************
|
|
* 1st rung of Jacob's ladder: local-density approximation (LDA) *
|
|
* You have selected the following functional: RMFL20 *
|
|
*******************************************************************
|
|
|
|
|
|
------------------------------------------------------------------------------------------
|
|
| # | E(KS) | Ex(KS) | Ec(KS) | Conv | nEl |
|
|
------------------------------------------------------------------------------------------
|
|
| 1 | 14.2762841869 | -0.7811387388 | -0.0743950261 | 0.137977 | 2.000011 |
|
|
| 2 | -0.8193394652 | -0.4157056441 | -0.0560877798 | 0.055721 | 2.000000 |
|
|
| 3 | -0.8417317289 | -0.4739726380 | -0.0602345793 | 0.014123 | 2.000000 |
|
|
| 4 | -0.8430869457 | -0.4906156472 | -0.0614235339 | 0.000570 | 2.000000 |
|
|
| 5 | -0.8430910549 | -0.4915932593 | -0.0614985013 | 0.000094 | 2.000000 |
|
|
| 6 | -0.8430911053 | -0.4915182637 | -0.0614941225 | 0.000018 | 2.000000 |
|
|
| 7 | -0.8430911076 | -0.4914990457 | -0.0614929518 | 0.000003 | 2.000000 |
|
|
------------------------------------------------------------------------------------------
|
|
|
|
-------------------------------------------------
|
|
Summary
|
|
-------------------------------------------------
|
|
One-electron energy: -1.9789138834 au
|
|
Kinetic energy: 1.0573910023 au
|
|
Potential energy: -3.0363048857 au
|
|
-------------------------------------------------
|
|
Two-electron energy: 0.4215370616 au
|
|
Coulomb energy: 0.9745290590 au
|
|
Exchange energy: -0.4914990457 au
|
|
Correlation energy: -0.0614929518 au
|
|
-------------------------------------------------
|
|
Electronic energy: -1.5573768219 au
|
|
Nuclear repulsion: 0.7142857143 au
|
|
Kohn-Sham energy: -0.8430911076 au
|
|
-------------------------------------------------
|
|
KS HOMO energy: -15.316655 eV
|
|
KS LUMO energy: -1.862294 eV
|
|
KS HOMO-LUMO gap: 13.454360 eV
|
|
-------------------------------------------------
|
|
|
|
-----------------------------------------
|
|
Kohn-Sham orbital coefficients
|
|
-----------------------------------------
|
|
1 2 3 4 5
|
|
1 -0.90943181 -0.40658529 0.19557307 -0.26838997 0.00000000
|
|
2 -0.29057935 -0.19168136 0.05263266 0.37019332 0.00000000
|
|
3 -0.08874640 1.34406553 0.24080277 2.44936774 0.00000000
|
|
4 0.00080646 -1.68435346 -0.59596357 5.43041358 0.00000000
|
|
5 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
6 0.00000000 0.00000000 0.00000000 0.00000000 0.01968989
|
|
7 -0.01583530 0.01290536 0.00642575 0.01052826 0.00000000
|
|
8 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
9 0.00000000 0.00000000 0.00000000 0.00000000 0.04193973
|
|
10 -0.02329849 0.07926160 0.02260723 0.20816390 0.00000000
|
|
11 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000
|
|
12 0.00000000 0.00000000 0.00000000 0.00000000 0.48446644
|
|
13 -0.00398317 0.58647770 0.17915725 1.08800408 0.00000000
|
|
14 -0.00049734 -0.00003260 -0.00652344 0.00616237 0.00000000
|
|
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
16 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
17 -0.00049736 -0.00003261 -0.00652343 0.00616236 0.00000000
|
|
18 0.00000000 0.00000000 0.00000000 0.00000000 0.00341024
|
|
19 -0.00329611 0.00572723 -0.00540149 0.01759440 0.00000000
|
|
20 -0.00050382 -0.00773213 -0.05561634 0.08252498 0.00000000
|
|
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
22 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
23 -0.00050389 -0.00773239 -0.05561642 0.08252484 0.00000000
|
|
24 0.00000000 0.00000000 0.00000000 0.00000000 -0.01044862
|
|
25 -0.00609987 0.01266643 -0.02888415 0.17712161 0.00000000
|
|
26 -0.90942894 0.40658922 0.19557023 0.26839142 0.00000000
|
|
27 -0.29057679 0.19168184 0.05262719 -0.37019236 0.00000000
|
|
28 -0.08874877 -1.34406619 0.24060597 -2.44936872 0.00000000
|
|
29 0.00080631 1.68435123 -0.59598964 -5.43041230 0.00000000
|
|
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
31 0.00000000 0.00000000 0.00000000 0.00000000 0.01968982
|
|
32 0.01583541 0.01290519 -0.00642578 0.01052814 0.00000000
|
|
33 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
34 0.00000000 0.00000000 0.00000000 0.00000000 0.04193977
|
|
35 0.02329859 0.07926048 -0.02260412 0.20816369 0.00000000
|
|
36 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000
|
|
37 0.00000000 0.00000000 0.00000000 0.00000000 0.48446356
|
|
38 0.00398394 0.58646948 -0.17911423 1.08800506 0.00000000
|
|
39 -0.00049732 0.00003253 -0.00652327 -0.00616233 0.00000000
|
|
40 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
41 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
42 -0.00049735 0.00003254 -0.00652325 -0.00616231 0.00000000
|
|
43 0.00000000 0.00000000 0.00000000 0.00000000 -0.00341026
|
|
44 -0.00329614 -0.00572732 -0.00540146 -0.01759436 0.00000000
|
|
45 -0.00050378 0.00773144 -0.05561260 -0.08252452 0.00000000
|
|
46 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
47 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
48 -0.00050385 0.00773170 -0.05561268 -0.08252438 0.00000000
|
|
49 0.00000000 0.00000000 0.00000000 0.00000000 0.01044771
|
|
50 -0.00609972 -0.01266669 -0.02888253 -0.17712257 0.00000000
|
|
6 7 8 9 10
|
|
1 0.00000000 0.50765322 0.00000000 0.00000000 0.58551423
|
|
2 0.00000000 0.24355755 0.00000000 0.00000000 0.94940167
|
|
3 0.00000000 -1.99160323 0.00000000 0.00000000 -1.55410598
|
|
4 0.00000000 0.72868161 0.00000000 0.00000000 0.21405092
|
|
5 0.01968990 0.00000000 -0.00000000 0.01120612 0.00000000
|
|
6 0.00000000 0.00000000 -0.01120611 -0.00000000 0.00000000
|
|
7 0.00000000 -0.00118585 0.00000000 0.00000000 0.00637005
|
|
8 0.04193967 0.00000000 0.00000000 -0.32098847 0.00000000
|
|
9 0.00000000 0.00000000 0.32098830 0.00000000 0.00000000
|
|
10 0.00000000 0.16456542 0.00000000 0.00000000 -0.07163104
|
|
11 0.48446647 0.00000000 0.00000004 -2.91131290 0.00000000
|
|
12 0.00000000 0.00000000 2.91131239 0.00000004 0.00000000
|
|
13 0.00000000 1.31818647 0.00000000 0.00000000 -2.00688270
|
|
14 0.00000000 0.03017883 0.00000000 0.00000000 0.04293413
|
|
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
16 0.00341024 0.00000000 0.00000000 0.00056417 0.00000000
|
|
17 0.00000000 0.03017884 0.00000000 0.00000000 0.04293416
|
|
18 0.00000000 0.00000000 -0.00056416 0.00000000 0.00000000
|
|
19 0.00000000 0.03757851 0.00000000 0.00000000 0.05821111
|
|
20 0.00000000 0.22785699 0.00000000 0.00000000 0.50697377
|
|
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
22 -0.01044868 0.00000000 0.00000000 -0.32262832 0.00000000
|
|
23 0.00000000 0.22785688 0.00000000 0.00000000 0.50697350
|
|
24 0.00000000 0.00000000 0.32262807 0.00000000 0.00000000
|
|
25 0.00000000 0.53097894 0.00000000 0.00000000 0.20535344
|
|
26 0.00000000 0.50764806 0.00000000 0.00000000 0.58551771
|
|
27 0.00000000 0.24355725 0.00000000 0.00000000 0.94941973
|
|
28 0.00000000 -1.99172694 0.00000000 0.00000000 -1.55371643
|
|
29 0.00000000 0.72866884 0.00000000 0.00000000 0.21407775
|
|
30 0.01968983 0.00000000 0.00000000 -0.01120599 0.00000000
|
|
31 0.00000000 0.00000000 0.01120598 0.00000000 0.00000000
|
|
32 0.00000000 0.00118567 0.00000000 0.00000000 -0.00637006
|
|
33 0.04193970 0.00000000 -0.00000000 0.32098764 0.00000000
|
|
34 0.00000000 0.00000000 -0.32098748 -0.00000000 0.00000000
|
|
35 0.00000000 -0.16456662 0.00000000 0.00000000 0.07162365
|
|
36 0.48446363 0.00000000 -0.00000004 2.91131434 0.00000000
|
|
37 0.00000000 0.00000000 -2.91131384 -0.00000004 0.00000000
|
|
38 0.00000000 -1.31815698 0.00000000 0.00000000 2.00678942
|
|
39 0.00000000 0.03017873 0.00000000 0.00000000 0.04293407
|
|
40 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
41 -0.00341026 0.00000000 0.00000000 0.00056418 0.00000000
|
|
42 0.00000000 0.03017875 0.00000000 0.00000000 0.04293410
|
|
43 0.00000000 0.00000000 -0.00056418 0.00000000 0.00000000
|
|
44 0.00000000 0.03757859 0.00000000 0.00000000 0.05821137
|
|
45 0.00000000 0.22785693 0.00000000 0.00000000 0.50697179
|
|
46 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
47 0.01044776 0.00000000 0.00000000 -0.32262945 0.00000000
|
|
48 0.00000000 0.22785682 0.00000000 0.00000000 0.50697152
|
|
49 0.00000000 0.00000000 0.32262921 0.00000000 0.00000000
|
|
50 0.00000000 0.53097957 0.00000000 0.00000000 0.20535517
|
|
11 12 13 14 15
|
|
1 0.52215742 0.82929778 -0.00000038 0.00000000 0.06833796
|
|
2 3.15943744 2.37413939 -0.00000053 0.00000000 -0.59467147
|
|
3 59.48588783 -84.69986703 0.00000372 0.00000000 -2.18682765
|
|
4 3.82569564 0.53007596 -0.00000044 0.00000000 0.38920206
|
|
5 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
6 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
7 0.00268469 -0.04145120 0.00000004 0.00000000 -0.06930883
|
|
8 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
9 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
10 1.28157059 -0.74004292 -0.00000007 0.00000000 0.33424340
|
|
11 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
12 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
13 14.38436921 -17.69730046 0.00000058 0.00000000 1.75344307
|
|
14 -0.00892643 0.08105122 -0.02571977 0.00000000 0.06689071
|
|
15 0.00000000 0.00000000 0.00000000 -0.02969832 0.00000000
|
|
16 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
17 -0.00892641 0.08105125 0.02571951 0.00000000 0.06689073
|
|
18 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
19 0.04783534 0.02376773 -0.00000015 0.00000000 0.07987971
|
|
20 -0.40701709 2.00033143 0.46820165 -0.00000000 0.38694382
|
|
21 0.00000000 0.00000000 0.00000000 0.54063409 0.00000000
|
|
22 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
23 -0.40701696 2.00033120 -0.46820415 0.00000000 0.38694333
|
|
24 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
25 0.36684360 1.51622358 -0.00000122 0.00000000 1.87824480
|
|
26 -0.52215632 -0.82929972 -0.00000037 0.00000000 0.06834353
|
|
27 -3.15943235 -2.37414082 -0.00000054 0.00000000 -0.59470684
|
|
28 -59.48589258 84.69987154 0.00000324 0.00000000 -2.18701213
|
|
29 -3.82569540 -0.53007701 -0.00000044 0.00000000 0.38919178
|
|
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
31 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
32 0.00268474 -0.04145110 -0.00000004 0.00000000 0.06930920
|
|
33 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
34 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
35 1.28157261 -0.74004257 0.00000009 0.00000000 -0.33422943
|
|
36 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
37 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
38 14.38438589 -17.69730402 -0.00000048 0.00000000 -1.75339725
|
|
39 0.00892668 -0.08105149 -0.02571976 0.00000000 0.06689088
|
|
40 0.00000000 0.00000000 0.00000000 -0.02969831 0.00000000
|
|
41 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
42 0.00892666 -0.08105151 0.02571950 0.00000000 0.06689090
|
|
43 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
44 -0.04783506 -0.02376799 -0.00000015 0.00000000 0.07987894
|
|
45 0.40701980 -2.00033357 0.46819830 -0.00000000 0.38694556
|
|
46 0.00000000 0.00000000 0.00000000 0.54063019 0.00000000
|
|
47 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
48 0.40701967 -2.00033334 -0.46820077 0.00000000 0.38694507
|
|
49 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
50 -0.36684340 -1.51622383 -0.00000121 0.00000000 1.87823418
|
|
16 17 18 19 20
|
|
1 0.00000000 0.00000000 0.00000000 0.00000000 0.25126872
|
|
2 0.00000000 0.00000000 0.00000000 0.00000000 0.89705470
|
|
3 0.00000000 0.00000000 0.00000000 0.00000000 -2.61564113
|
|
4 0.00000000 0.00000000 0.00000000 0.00000000 0.22212208
|
|
5 0.00000000 -0.02193863 0.00000000 -0.06342811 0.00000000
|
|
6 -0.02193864 0.00000000 0.06342810 0.00000000 0.00000000
|
|
7 0.00000000 0.00000000 0.00000000 0.00000000 0.00000997
|
|
8 -0.00000000 0.63092919 -0.00000002 0.90038454 0.00000000
|
|
9 0.63092919 0.00000000 -0.90038434 -0.00000002 0.00000000
|
|
10 0.00000000 0.00000000 0.00000000 0.00000000 -0.14838913
|
|
11 0.00000000 -0.42298639 -0.00000005 2.82844330 0.00000000
|
|
12 -0.42298644 -0.00000000 -2.82844369 -0.00000005 0.00000000
|
|
13 0.00000000 0.00000000 0.00000000 0.00000000 -1.64906297
|
|
14 0.00000000 0.00000000 0.00000000 0.00000000 0.12742692
|
|
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
16 0.00000000 -0.00536975 -0.00000000 0.01504868 0.00000000
|
|
17 0.00000000 0.00000000 0.00000000 0.00000000 0.12742694
|
|
18 -0.00536975 0.00000000 -0.01504867 -0.00000000 0.00000000
|
|
19 0.00000000 0.00000000 0.00000000 0.00000000 0.13456060
|
|
20 0.00000000 0.00000000 0.00000000 0.00000000 1.35818413
|
|
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
22 -0.00000000 0.16564339 -0.00000002 1.36962730 0.00000000
|
|
23 0.00000000 0.00000000 0.00000000 0.00000000 1.35818352
|
|
24 0.16564340 0.00000000 -1.36962724 -0.00000002 0.00000000
|
|
25 0.00000000 0.00000000 0.00000000 0.00000000 0.17326912
|
|
26 0.00000000 0.00000000 0.00000000 0.00000000 0.25126698
|
|
27 0.00000000 0.00000000 0.00000000 0.00000000 0.89710199
|
|
28 0.00000000 0.00000000 0.00000000 0.00000000 -2.61521901
|
|
29 0.00000000 0.00000000 0.00000000 0.00000000 0.22213323
|
|
30 0.00000000 -0.02193899 -0.00000000 0.06342827 0.00000000
|
|
31 -0.02193900 0.00000000 -0.06342826 -0.00000000 0.00000000
|
|
32 0.00000000 0.00000000 0.00000000 0.00000000 -0.00001027
|
|
33 -0.00000000 0.63093055 0.00000002 -0.90038467 0.00000000
|
|
34 0.63093054 0.00000000 0.90038448 0.00000002 0.00000000
|
|
35 0.00000000 0.00000000 0.00000000 0.00000000 0.14836659
|
|
36 0.00000000 -0.42297147 0.00000005 -2.82844388 0.00000000
|
|
37 -0.42297153 -0.00000000 2.82844426 0.00000005 0.00000000
|
|
38 0.00000000 0.00000000 0.00000000 0.00000000 1.64896674
|
|
39 0.00000000 0.00000000 0.00000000 0.00000000 0.12742661
|
|
40 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
41 0.00000000 0.00536970 -0.00000000 0.01504878 0.00000000
|
|
42 0.00000000 0.00000000 0.00000000 0.00000000 0.12742663
|
|
43 0.00536970 0.00000000 -0.01504877 -0.00000000 0.00000000
|
|
44 0.00000000 0.00000000 0.00000000 0.00000000 0.13456151
|
|
45 0.00000000 0.00000000 0.00000000 0.00000000 1.35817414
|
|
46 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
47 0.00000000 -0.16564924 -0.00000002 1.36961922 0.00000000
|
|
48 0.00000000 0.00000000 0.00000000 0.00000000 1.35817354
|
|
49 -0.16564925 -0.00000000 -1.36961916 -0.00000002 0.00000000
|
|
50 0.00000000 0.00000000 0.00000000 0.00000000 0.17327795
|
|
21 22 23 24 25
|
|
1 -0.24618445 0.00000000 -0.00000002 0.00000000 0.00000000
|
|
2 9.79124879 0.00000000 0.00000086 0.00000000 0.00000000
|
|
3 33.06872683 0.00000000 0.00005537 0.00000000 0.00000000
|
|
4 2.09873113 0.00000000 -0.00000068 0.00000000 0.00000000
|
|
5 0.00000000 0.00000000 0.00000000 -0.00000000 0.04140732
|
|
6 0.00000000 0.00000000 0.00000000 -0.04140731 -0.00000000
|
|
7 0.05016983 0.00000000 0.00000003 0.00000000 0.00000000
|
|
8 0.00000000 0.00000000 0.00000000 0.00000000 -0.59911049
|
|
9 0.00000000 0.00000000 0.00000000 0.59911050 0.00000000
|
|
10 3.76175512 0.00000000 0.00000139 0.00000000 0.00000000
|
|
11 0.00000000 0.00000000 0.00000000 -0.00000000 0.17956400
|
|
12 0.00000000 0.00000000 0.00000000 -0.17956399 -0.00000000
|
|
13 8.56143010 0.00000000 0.00001095 0.00000000 0.00000000
|
|
14 0.00444254 0.00000000 -0.04039357 0.00000000 0.00000000
|
|
15 0.00000000 -0.04664239 0.00000000 0.00000000 0.00000000
|
|
16 0.00000000 0.00000000 0.00000000 0.00000000 -0.03060651
|
|
17 0.00444253 0.00000000 0.04039330 0.00000000 0.00000000
|
|
18 0.00000000 0.00000000 0.00000000 0.03060651 0.00000000
|
|
19 0.19339777 0.00000000 -0.00000005 0.00000000 0.00000000
|
|
20 -0.07202860 -0.00000000 1.34508516 0.00000000 0.00000000
|
|
21 0.00000000 1.55317404 0.00000000 0.00000000 0.00000000
|
|
22 0.00000000 0.00000000 0.00000000 -0.00000001 1.16277851
|
|
23 -0.07202930 0.00000000 -1.34509113 0.00000000 0.00000000
|
|
24 0.00000000 0.00000000 0.00000000 -1.16277851 -0.00000001
|
|
25 2.46659478 0.00000000 -0.00000149 0.00000000 0.00000000
|
|
26 0.24618515 0.00000000 0.00000002 0.00000000 0.00000000
|
|
27 -9.79124268 0.00000000 -0.00000086 0.00000000 0.00000000
|
|
28 -33.06873159 0.00000000 -0.00005536 0.00000000 0.00000000
|
|
29 -2.09873138 0.00000000 0.00000068 0.00000000 0.00000000
|
|
30 0.00000000 0.00000000 0.00000000 -0.00000000 0.04140690
|
|
31 0.00000000 0.00000000 0.00000000 -0.04140690 -0.00000000
|
|
32 0.05016941 0.00000000 0.00000003 0.00000000 0.00000000
|
|
33 0.00000000 0.00000000 0.00000000 0.00000000 -0.59910618
|
|
34 0.00000000 0.00000000 0.00000000 0.59910618 0.00000000
|
|
35 3.76175465 0.00000000 0.00000139 0.00000000 0.00000000
|
|
36 0.00000000 0.00000000 0.00000000 -0.00000000 0.17957818
|
|
37 0.00000000 0.00000000 0.00000000 -0.17957817 -0.00000000
|
|
38 8.56144482 0.00000000 0.00001095 0.00000000 0.00000000
|
|
39 -0.00444230 0.00000000 0.04039367 0.00000000 0.00000000
|
|
40 0.00000000 0.04664251 0.00000000 0.00000000 0.00000000
|
|
41 0.00000000 0.00000000 0.00000000 -0.00000000 0.03060669
|
|
42 -0.00444229 0.00000000 -0.04039341 0.00000000 0.00000000
|
|
43 0.00000000 0.00000000 0.00000000 -0.03060669 -0.00000000
|
|
44 -0.19339746 0.00000000 0.00000005 0.00000000 0.00000000
|
|
45 0.07203376 0.00000000 -1.34508637 0.00000000 0.00000000
|
|
46 0.00000000 -1.55317544 -0.00000000 0.00000000 0.00000000
|
|
47 0.00000000 0.00000000 0.00000000 0.00000001 -1.16278632
|
|
48 0.07203446 -0.00000000 1.34509233 0.00000000 0.00000000
|
|
49 0.00000000 0.00000000 0.00000000 1.16278632 0.00000001
|
|
50 -2.46660074 0.00000000 0.00000149 0.00000000 0.00000000
|
|
26 27 28 29 30
|
|
1 -0.20835640 -0.42017894 0.00000000 0.00000000 -1.35461709
|
|
2 5.96626811 2.18142881 0.00000000 0.00000000 -28.69507791
|
|
3 75.31148209 1.23817983 0.00000000 0.00000000 -36.89670761
|
|
4 -0.15093583 -0.18908289 0.00000000 0.00000000 -1.07784703
|
|
5 0.00000000 0.00000000 0.00000000 0.06588025 0.00000000
|
|
6 0.00000000 0.00000000 0.06588025 -0.00000000 0.00000000
|
|
7 0.07297062 0.07358727 0.00000000 0.00000000 -0.08749323
|
|
8 0.00000000 0.00000000 -0.00000008 -3.70581482 0.00000000
|
|
9 0.00000000 0.00000000 -3.70581489 0.00000008 0.00000000
|
|
10 3.63867531 -2.19196978 0.00000000 0.00000000 -13.27383628
|
|
11 0.00000000 0.00000000 -0.00000004 -1.99384775 0.00000000
|
|
12 0.00000000 0.00000000 -1.99384793 0.00000004 0.00000000
|
|
13 15.45774826 -1.49619812 0.00000000 0.00000000 -8.56415450
|
|
14 -0.19063078 -0.05288376 0.00000000 0.00000000 0.04506541
|
|
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
16 0.00000000 0.00000000 -0.00000000 -0.08501556 0.00000000
|
|
17 -0.19063082 -0.05288375 0.00000000 0.00000000 0.04506537
|
|
18 0.00000000 0.00000000 -0.08501557 0.00000000 0.00000000
|
|
19 0.01695424 -0.12666120 0.00000000 0.00000000 -0.37487921
|
|
20 -3.92022520 -0.18116305 0.00000000 0.00000000 1.82363614
|
|
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
22 0.00000000 0.00000000 -0.00000004 -1.85406087 0.00000000
|
|
23 -3.92022321 -0.18116305 0.00000000 0.00000000 1.82363622
|
|
24 0.00000000 0.00000000 -1.85406096 0.00000004 0.00000000
|
|
25 -0.93996563 -2.46175027 0.00000000 0.00000000 -2.02460673
|
|
26 0.20835739 -0.42017293 0.00000000 0.00000000 1.35461854
|
|
27 -5.96626715 2.18146917 0.00000000 0.00000000 28.69507320
|
|
28 -75.31148733 1.23820159 0.00000000 0.00000000 36.89670474
|
|
29 0.15093640 -0.18908171 0.00000000 0.00000000 1.07784731
|
|
30 0.00000000 0.00000000 -0.00000000 -0.06588053 0.00000000
|
|
31 0.00000000 0.00000000 -0.06588054 0.00000000 0.00000000
|
|
32 0.07297089 -0.07358714 0.00000000 0.00000000 -0.08749326
|
|
33 0.00000000 0.00000000 0.00000008 3.70581561 0.00000000
|
|
34 0.00000000 0.00000000 3.70581569 -0.00000008 0.00000000
|
|
35 3.63867548 2.19195084 0.00000000 0.00000000 -13.27384073
|
|
36 0.00000000 0.00000000 0.00000004 1.99384734 0.00000000
|
|
37 0.00000000 0.00000000 1.99384753 -0.00000004 0.00000000
|
|
38 15.45775150 1.49619288 0.00000000 0.00000000 -8.56415596
|
|
39 0.19063111 -0.05288362 0.00000000 0.00000000 -0.04506523
|
|
40 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
41 0.00000000 0.00000000 -0.00000000 -0.08501587 0.00000000
|
|
42 0.19063115 -0.05288361 0.00000000 0.00000000 -0.04506518
|
|
43 0.00000000 0.00000000 -0.08501588 0.00000000 0.00000000
|
|
44 -0.01695363 -0.12666117 0.00000000 0.00000000 0.37488015
|
|
45 3.92022827 -0.18116499 0.00000000 0.00000000 -1.82363508
|
|
46 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
47 0.00000000 0.00000000 -0.00000004 -1.85406103 0.00000000
|
|
48 3.92022628 -0.18116499 0.00000000 0.00000000 -1.82363516
|
|
49 0.00000000 0.00000000 -1.85406112 0.00000004 0.00000000
|
|
50 0.93996575 -2.46174819 0.00000000 0.00000000 2.02461115
|
|
31 32 33 34 35
|
|
1 6.60475718 -5.49393381 0.00000000 0.00000000 -0.00000119
|
|
2 -2.15165714 21.01192238 0.00000000 0.00000000 0.00000054
|
|
3 -2.50165771 47.88720733 0.00000000 0.00000000 0.00000047
|
|
4 0.20623409 -0.43537312 0.00000000 0.00000000 -0.00000004
|
|
5 0.00000000 0.00000000 -0.00000000 0.63271842 0.00000000
|
|
6 0.00000000 0.00000000 -0.63271842 -0.00000000 0.00000000
|
|
7 -0.00930195 0.55853966 0.00000000 0.00000000 0.00000002
|
|
8 0.00000000 0.00000000 0.00000000 -0.47093207 0.00000000
|
|
9 0.00000000 0.00000000 0.47093207 0.00000000 0.00000000
|
|
10 -0.42843153 9.15182491 0.00000000 0.00000000 0.00000004
|
|
11 0.00000000 0.00000000 -0.00000000 0.16560294 0.00000000
|
|
12 0.00000000 0.00000000 -0.16560294 -0.00000000 0.00000000
|
|
13 -0.75106919 9.38382367 0.00000000 0.00000000 0.00000010
|
|
14 0.53947462 -0.66639635 0.00000000 0.00000000 0.59159932
|
|
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
16 0.00000000 0.00000000 -0.00000000 0.33215962 0.00000000
|
|
17 0.53947444 -0.66639628 0.00000000 0.00000000 -0.59159961
|
|
18 0.00000000 0.00000000 -0.33215962 -0.00000000 0.00000000
|
|
19 0.88565437 0.25736519 0.00000000 0.00000000 -0.00000018
|
|
20 1.57364153 -4.18295303 0.00000000 0.00000000 -0.21668223
|
|
21 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000
|
|
22 0.00000000 0.00000000 0.00000000 -0.16321532 0.00000000
|
|
23 1.57364159 -4.18295310 0.00000000 0.00000000 0.21668164
|
|
24 0.00000000 0.00000000 0.16321532 0.00000000 0.00000000
|
|
25 0.79410512 -1.36810711 0.00000000 0.00000000 -0.00000020
|
|
26 6.60472978 5.49396469 0.00000000 0.00000000 -0.00000118
|
|
27 -2.15158083 -21.01193347 0.00000000 0.00000000 0.00000053
|
|
28 -2.50143953 -47.88721886 0.00000000 0.00000000 0.00000045
|
|
29 0.20623137 0.43537412 0.00000000 0.00000000 -0.00000004
|
|
30 0.00000000 0.00000000 -0.00000000 0.63271740 0.00000000
|
|
31 0.00000000 0.00000000 -0.63271740 -0.00000000 0.00000000
|
|
32 0.00929949 0.55853918 0.00000000 0.00000000 -0.00000002
|
|
33 0.00000000 0.00000000 0.00000000 -0.47093013 0.00000000
|
|
34 0.00000000 0.00000000 0.47093012 0.00000000 0.00000000
|
|
35 0.42839840 9.15182686 0.00000000 0.00000000 -0.00000004
|
|
36 0.00000000 0.00000000 -0.00000000 0.16560374 0.00000000
|
|
37 0.00000000 0.00000000 -0.16560374 -0.00000000 0.00000000
|
|
38 0.75102718 9.38382668 0.00000000 0.00000000 -0.00000009
|
|
39 0.53947189 0.66639911 0.00000000 0.00000000 0.59159785
|
|
40 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
41 0.00000000 0.00000000 0.00000000 -0.33215955 0.00000000
|
|
42 0.53947171 0.66639904 0.00000000 0.00000000 -0.59159814
|
|
43 0.00000000 0.00000000 0.33215955 0.00000000 0.00000000
|
|
44 0.88565490 -0.25736073 0.00000000 0.00000000 -0.00000018
|
|
45 1.57362248 4.18296026 0.00000000 0.00000000 -0.21668130
|
|
46 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000
|
|
47 0.00000000 0.00000000 -0.00000000 0.16321450 0.00000000
|
|
48 1.57362255 4.18296033 0.00000000 0.00000000 0.21668072
|
|
49 0.00000000 0.00000000 -0.16321450 -0.00000000 0.00000000
|
|
50 0.79409699 1.36811117 0.00000000 0.00000000 -0.00000019
|
|
36 37 38 39 40
|
|
1 0.00000000 0.07050808 -0.00000012 0.00000000 0.00000000
|
|
2 0.00000000 -1.87641837 0.00000394 0.00000000 0.00000000
|
|
3 0.00000000 -0.63281369 0.00000558 0.00000000 0.00000000
|
|
4 0.00000000 0.08607286 0.00000002 0.00000000 0.00000000
|
|
5 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000001
|
|
6 0.00000000 0.00000000 0.00000000 0.00000000 0.69282520
|
|
7 0.00000000 -1.00170971 0.00000003 0.00000000 0.00000000
|
|
8 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
9 0.00000000 0.00000000 0.00000000 0.00000000 -0.47594556
|
|
10 0.00000000 2.16360565 0.00000173 0.00000000 0.00000000
|
|
11 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000
|
|
12 0.00000000 0.00000000 0.00000000 0.00000000 0.11385617
|
|
13 0.00000000 0.72945569 0.00000115 0.00000000 0.00000000
|
|
14 0.00000000 0.06230038 0.82017200 -0.00000000 0.00000000
|
|
15 -0.68312023 0.00000000 -0.00000000 -0.94705321 0.00000000
|
|
16 0.00000000 0.00000000 0.00000000 0.00000000 0.00000001
|
|
17 -0.00000000 0.06230036 -0.82017229 0.00000000 0.00000000
|
|
18 0.00000000 0.00000000 0.00000000 0.00000000 -0.61387956
|
|
19 0.00000000 0.52297791 0.00000007 0.00000000 0.00000000
|
|
20 -0.00000000 0.13488746 -0.46261661 0.00000000 0.00000000
|
|
21 0.25020287 0.00000000 0.00000000 0.53418298 0.00000000
|
|
22 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000
|
|
23 0.00000000 0.13488747 0.46261566 -0.00000000 0.00000000
|
|
24 0.00000000 0.00000000 0.00000000 0.00000000 0.37232312
|
|
25 0.00000000 1.57562685 -0.00000002 0.00000000 0.00000000
|
|
26 0.00000000 0.07050526 0.00000012 0.00000000 0.00000000
|
|
27 0.00000000 -1.87645541 -0.00000394 0.00000000 0.00000000
|
|
28 0.00000000 -0.63283351 -0.00000558 0.00000000 0.00000000
|
|
29 0.00000000 0.08607163 -0.00000002 0.00000000 0.00000000
|
|
30 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000001
|
|
31 0.00000000 0.00000000 0.00000000 0.00000000 0.69281414
|
|
32 0.00000000 1.00170903 0.00000003 0.00000000 0.00000000
|
|
33 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
34 0.00000000 0.00000000 0.00000000 0.00000000 -0.47588177
|
|
35 0.00000000 -2.16358753 0.00000173 0.00000000 0.00000000
|
|
36 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000
|
|
37 0.00000000 0.00000000 0.00000000 0.00000000 0.11387083
|
|
38 0.00000000 -0.72945054 0.00000115 0.00000000 0.00000000
|
|
39 0.00000000 0.06230040 -0.82017306 0.00000000 0.00000000
|
|
40 -0.68311853 0.00000000 0.00000000 0.94705444 0.00000000
|
|
41 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000001
|
|
42 -0.00000000 0.06230037 0.82017335 -0.00000000 0.00000000
|
|
43 0.00000000 0.00000000 0.00000000 0.00000000 0.61385986
|
|
44 0.00000000 0.52297503 -0.00000007 0.00000000 0.00000000
|
|
45 -0.00000000 0.13488833 0.46261694 -0.00000000 0.00000000
|
|
46 0.25020180 0.00000000 -0.00000000 -0.53418337 0.00000000
|
|
47 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
48 0.00000000 0.13488834 -0.46261600 0.00000000 0.00000000
|
|
49 0.00000000 0.00000000 0.00000000 0.00000000 -0.37234315
|
|
50 0.00000000 1.57562417 0.00000002 0.00000000 0.00000000
|
|
41 42 43 44 45
|
|
1 0.00000000 0.00000000 0.00000000 -3.97252817 -4.77652798
|
|
2 0.00000000 0.00000000 0.00000000 -20.02845772 3.97096748
|
|
3 0.00000000 0.00000000 0.00000000 -10.57670152 1.99927216
|
|
4 0.00000000 0.00000000 0.00000000 -0.74559159 -0.16313696
|
|
5 -0.69282520 -0.00000001 -0.60657966 0.00000000 0.00000000
|
|
6 -0.00000001 -0.60657965 0.00000001 0.00000000 0.00000000
|
|
7 0.00000000 0.00000000 0.00000000 0.27467530 -0.09800787
|
|
8 0.47594557 0.00000003 3.27769270 0.00000000 0.00000000
|
|
9 0.00000000 3.27769268 -0.00000003 0.00000000 0.00000000
|
|
10 0.00000000 0.00000000 0.00000000 -9.97930195 0.66794109
|
|
11 -0.11385617 0.00000001 0.75240738 0.00000000 0.00000000
|
|
12 -0.00000000 0.75240738 -0.00000001 0.00000000 0.00000000
|
|
13 0.00000000 0.00000000 0.00000000 -2.87009361 0.38447752
|
|
14 0.00000000 0.00000000 0.00000000 0.00644125 -1.77169117
|
|
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
16 0.61387957 0.00000001 1.00765235 0.00000000 0.00000000
|
|
17 0.00000000 0.00000000 0.00000000 0.00644116 -1.77169113
|
|
18 0.00000001 1.00765236 -0.00000001 0.00000000 0.00000000
|
|
19 0.00000000 0.00000000 0.00000000 -1.64042917 -1.26451218
|
|
20 0.00000000 0.00000000 0.00000000 0.25880065 -1.39779506
|
|
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
22 -0.37232312 0.00000001 1.02471131 0.00000000 0.00000000
|
|
23 0.00000000 0.00000000 0.00000000 0.25880071 -1.39779508
|
|
24 -0.00000000 1.02471131 -0.00000001 0.00000000 0.00000000
|
|
25 0.00000000 0.00000000 0.00000000 -1.76966365 -0.89458884
|
|
26 0.00000000 0.00000000 0.00000000 3.97253987 -4.77650794
|
|
27 0.00000000 0.00000000 0.00000000 20.02845217 3.97085802
|
|
28 0.00000000 0.00000000 0.00000000 10.57669875 1.99907642
|
|
29 0.00000000 0.00000000 0.00000000 0.74559187 -0.16313433
|
|
30 -0.69281414 0.00000001 0.60659321 0.00000000 0.00000000
|
|
31 -0.00000001 0.60659320 -0.00000001 0.00000000 0.00000000
|
|
32 0.00000000 0.00000000 0.00000000 0.27467688 0.09801025
|
|
33 0.47588177 -0.00000003 -3.27770190 0.00000000 0.00000000
|
|
34 0.00000000 -3.27770189 0.00000003 0.00000000 0.00000000
|
|
35 0.00000000 0.00000000 0.00000000 -9.97930366 -0.66790014
|
|
36 -0.11387083 -0.00000001 -0.75240516 0.00000000 0.00000000
|
|
37 -0.00000000 -0.75240516 0.00000001 0.00000000 0.00000000
|
|
38 0.00000000 0.00000000 0.00000000 -2.87009421 -0.38444033
|
|
39 0.00000000 0.00000000 0.00000000 -0.00643965 -1.77168025
|
|
40 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
41 -0.61385986 0.00000001 1.00766378 0.00000000 0.00000000
|
|
42 0.00000000 0.00000000 0.00000000 -0.00643956 -1.77168021
|
|
43 -0.00000001 1.00766379 -0.00000001 0.00000000 0.00000000
|
|
44 0.00000000 0.00000000 0.00000000 1.64042930 -1.26450751
|
|
45 0.00000000 0.00000000 0.00000000 -0.25879918 -1.39777441
|
|
46 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
47 0.37234315 0.00000001 1.02470448 0.00000000 0.00000000
|
|
48 0.00000000 0.00000000 0.00000000 -0.25879924 -1.39777443
|
|
49 0.00000000 1.02470448 -0.00000001 0.00000000 0.00000000
|
|
50 0.00000000 0.00000000 0.00000000 1.76966646 -0.89457939
|
|
46 47 48 49 50
|
|
1 0.00000000 0.00000000 2.59833744 -5.93908391 14.49973537
|
|
2 0.00000000 0.00000000 -19.07734871 0.24544677 9.67952453
|
|
3 0.00000000 0.00000000 -31.36280582 0.32602165 -4.38894541
|
|
4 0.00000000 0.00000000 0.35885375 -0.03823335 0.65293318
|
|
5 0.00000001 -1.11973927 0.00000000 0.00000000 0.00000000
|
|
6 -1.11973927 -0.00000001 0.00000000 0.00000000 0.00000000
|
|
7 0.00000000 0.00000000 -0.41052587 -0.19144432 3.00521033
|
|
8 -0.00000000 0.10245284 0.00000000 0.00000000 0.00000000
|
|
9 0.10245288 0.00000000 0.00000000 0.00000000 0.00000000
|
|
10 0.00000000 0.00000000 -7.30148328 1.11550265 6.06758173
|
|
11 -0.00000000 0.47874260 0.00000000 0.00000000 0.00000000
|
|
12 0.47874262 0.00000000 0.00000000 0.00000000 0.00000000
|
|
13 0.00000000 0.00000000 -6.01938365 0.02787393 -0.25390881
|
|
14 0.00000000 0.00000000 1.77701724 -0.49817710 0.84642052
|
|
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
16 0.00000001 -1.30222294 0.00000000 0.00000000 0.00000000
|
|
17 0.00000000 0.00000000 1.77701714 -0.49817709 0.84642052
|
|
18 -1.30222293 -0.00000001 0.00000000 0.00000000 0.00000000
|
|
19 0.00000000 0.00000000 0.61468102 1.22370455 3.61361219
|
|
20 0.00000000 0.00000000 3.28426539 -0.20882747 1.01988190
|
|
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
22 -0.00000000 0.31243035 0.00000000 0.00000000 0.00000000
|
|
23 0.00000000 0.00000000 3.28426546 -0.20882748 1.01988190
|
|
24 0.31243036 0.00000000 0.00000000 0.00000000 0.00000000
|
|
25 0.00000000 0.00000000 1.35156303 0.10748547 1.86198123
|
|
26 0.00000000 0.00000000 -2.59836494 -5.93908344 -14.49973489
|
|
27 0.00000000 0.00000000 19.07737235 0.24546530 -9.67952431
|
|
28 0.00000000 0.00000000 31.36281736 0.32603660 4.38894555
|
|
29 0.00000000 0.00000000 -0.35885471 -0.03823288 -0.65293319
|
|
30 -0.00000001 1.11973933 0.00000000 0.00000000 0.00000000
|
|
31 1.11973933 0.00000001 0.00000000 0.00000000 0.00000000
|
|
32 0.00000000 0.00000000 -0.41052550 0.19144524 3.00521042
|
|
33 0.00000000 -0.10245295 0.00000000 0.00000000 0.00000000
|
|
34 -0.10245299 -0.00000000 0.00000000 0.00000000 0.00000000
|
|
35 0.00000000 0.00000000 -7.30148689 -1.11551178 6.06758159
|
|
36 0.00000000 -0.47874254 0.00000000 0.00000000 0.00000000
|
|
37 -0.47874256 -0.00000000 0.00000000 0.00000000 0.00000000
|
|
38 0.00000000 0.00000000 -6.01938570 -0.02787744 -0.25390899
|
|
39 0.00000000 0.00000000 -1.77702781 -0.49817729 -0.84642062
|
|
40 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
41 0.00000001 -1.30222339 0.00000000 0.00000000 0.00000000
|
|
42 0.00000000 0.00000000 -1.77702771 -0.49817728 -0.84642061
|
|
43 -1.30222337 -0.00000001 0.00000000 0.00000000 0.00000000
|
|
44 0.00000000 0.00000000 -0.61468841 1.22370591 -3.61361256
|
|
45 0.00000000 0.00000000 -3.28427345 -0.20882830 -1.01988205
|
|
46 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
47 -0.00000000 0.31243047 0.00000000 0.00000000 0.00000000
|
|
48 0.00000000 0.00000000 -3.28427352 -0.20882830 -1.01988205
|
|
49 0.31243049 0.00000000 0.00000000 0.00000000 0.00000000
|
|
50 0.00000000 0.00000000 -1.35156844 0.10748660 -1.86198116
|
|
|
|
---------------------------------------
|
|
Kohn-Sham orbital energies
|
|
---------------------------------------
|
|
1
|
|
1 -0.56287668
|
|
2 -0.06843805
|
|
3 -0.02724185
|
|
4 0.03326995
|
|
5 0.03854591
|
|
6 0.03854611
|
|
7 0.13601505
|
|
8 0.17253695
|
|
9 0.17253703
|
|
10 0.19874288
|
|
11 0.24406965
|
|
12 0.35671466
|
|
13 0.55311999
|
|
14 0.55312106
|
|
15 0.59391025
|
|
16 0.59784833
|
|
17 0.59784853
|
|
18 0.66580909
|
|
19 0.66580925
|
|
20 0.74165878
|
|
21 0.80213665
|
|
22 0.83396433
|
|
23 0.83396544
|
|
24 0.84482784
|
|
25 0.84482803
|
|
26 0.99990400
|
|
27 1.46549060
|
|
28 1.59560685
|
|
29 1.59560704
|
|
30 1.99292842
|
|
31 2.46396472
|
|
32 2.62568611
|
|
33 3.03537959
|
|
34 3.03537976
|
|
35 3.09104341
|
|
36 3.09104488
|
|
37 3.71771431
|
|
38 3.89610555
|
|
39 3.89610763
|
|
40 3.90261933
|
|
41 3.90261951
|
|
42 3.99887917
|
|
43 3.99887935
|
|
44 4.63339134
|
|
45 5.01902572
|
|
46 5.19058895
|
|
47 5.19058911
|
|
48 5.21544094
|
|
49 5.43166221
|
|
50 9.33870002
|
|
|
|
-------------------------------------------------
|
|
ENSEMBLE ENERGIES
|
|
-------------------------------------------------
|
|
Ensemble energy: -0.8430911076 au
|
|
GIC Ensemble energy: -0.7200775117 au
|
|
-------------------------------------------------
|
|
|
|
-------------------------------------------------
|
|
INDIVIDUAL KINETIC ENERGIES
|
|
-------------------------------------------------
|
|
Kinetic energy state 1: 1.3062333880 au
|
|
Kinetic energy state 2: 0.6426536927 au
|
|
-------------------------------------------------
|
|
|
|
-------------------------------------------------
|
|
INDIVIDUAL POTENTIAL ENERGIES
|
|
-------------------------------------------------
|
|
Potential energy state 1: -3.8523366746 au
|
|
Potential energy state 2: -1.6762519042 au
|
|
-------------------------------------------------
|
|
|
|
-------------------------------------------------
|
|
INDIVIDUAL HARTREE ENERGIES
|
|
-------------------------------------------------
|
|
Hartree energy state 1: 1.4196533049 au
|
|
Hartree energy state 2: 0.5610561217 au
|
|
-------------------------------------------------
|
|
|
|
-------------------------------------------------
|
|
INDIVIDUAL EXCHANGE ENERGIES
|
|
-------------------------------------------------
|
|
Exchange energy state 1: -0.6575517186 au
|
|
Exchange energy state 2: -0.2147445907 au
|
|
-------------------------------------------------
|
|
|
|
-------------------------------------------------
|
|
INDIVIDUAL CORRELATION ENERGIES
|
|
-------------------------------------------------
|
|
Correlation energy state 1: -0.0704457883 au
|
|
Correlation energy state 2: -0.0469361079 au
|
|
-------------------------------------------------
|
|
|
|
-------------------------------------------------
|
|
ENSEMBLE DERIVATIVE CONTRIBUTIONS
|
|
-------------------------------------------------
|
|
|
|
x ensemble derivative state 1: 0.0522142409 au
|
|
c ensemble derivative state 1: -0.0026424912 au
|
|
xc ensemble derivative state 1: 0.0495717497 au
|
|
|
|
x ensemble derivative state 2: -0.0870237349 au
|
|
c ensemble derivative state 2: 0.0044041520 au
|
|
xc ensemble derivative state 2: -0.0826195829 au
|
|
-------------------------------------------------
|
|
|
|
-------------------------------------------------
|
|
INDIVIDUAL AND EXCITATION ENERGIES
|
|
-------------------------------------------------
|
|
Individual energy state 1: -1.0905900246 au
|
|
Individual energy state 2: -0.1025566571 au
|
|
-------------------------------------------------
|
|
Excitation energy 1 -> 2: 0.9880333675 au
|
|
|
|
x energy contribution : 0.4428071279 au
|
|
c energy contribution : 0.0235096804 au
|
|
xc energy contribution : 0.4663168082 au
|
|
|
|
x ensemble derivative : -0.1392379758 au
|
|
c ensemble derivative : 0.0070466432 au
|
|
xc ensemble derivative : -0.1321913326 au
|
|
-------------------------------------------------
|
|
Excitation energy 1 -> 2: 26.8857573632 eV
|
|
|
|
x energy contribution : 12.0493956891 eV
|
|
c energy contribution : 0.6397309876 eV
|
|
xc energy contribution : 12.6891266767 eV
|
|
|
|
x ensemble derivative : -3.7888583075 eV
|
|
c ensemble derivative : 0.1917489271 eV
|
|
xc ensemble derivative : -3.5971093805 eV
|
|
-------------------------------------------------
|
|
|
|
Total CPU time for GOC-RKS = 118.874 seconds
|
|
|