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FarDFT/Data/H2_aug-cc-pvtz_RMFL20_RMFL20_0.375.out

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data
2020-03-30 09:38:23 +02:00
******************************************
* eDFT: density-functional for ensembles *
******************************************
----------------------
Number of atoms 2
----------------------
----------------------
Number of spin-up electron 1
Number of spin-down electron 1
Total number of electron 2
----------------------
----------------------
Number of core electron 0
Number of Rydberg electron 0
----------------------
------------------
Molecular geometry
------------------
Atom n. 1
Z = 1.0000000000
Atom coordinates: 0.0000000000 0.0000000000 0.0000000000
Atom n. 2
Z = 1.0000000000
Atom coordinates: 0.0000000000 0.0000000000 1.4000000000
------------------
Nuclear repulsion energy = 0.7142857143
------------------
Gaussian basis set
------------------
Atom n. 1
number of shells 9
------------------
s-type shell with K = 3
Exponents Contraction
33.8700000000 0.0060680000
5.0950000000 0.0453080000
1.1590000000 0.2028220000
s-type shell with K = 1
Exponents Contraction
0.3258000000 1.0000000000
s-type shell with K = 1
Exponents Contraction
0.1027000000 1.0000000000
s-type shell with K = 1
Exponents Contraction
0.0252600000 1.0000000000
p-type shell with K = 1
Exponents Contraction
1.4070000000 1.0000000000
p-type shell with K = 1
Exponents Contraction
0.3880000000 1.0000000000
p-type shell with K = 1
Exponents Contraction
0.1020000000 1.0000000000
d-type shell with K = 1
Exponents Contraction
1.0570000000 1.0000000000
d-type shell with K = 1
Exponents Contraction
0.2470000000 1.0000000000
------------------
Atom n. 2
number of shells 9
------------------
s-type shell with K = 3
Exponents Contraction
33.8700000000 0.0060680000
5.0950000000 0.0453080000
1.1590000000 0.2028220000
s-type shell with K = 1
Exponents Contraction
0.3258000000 1.0000000000
s-type shell with K = 1
Exponents Contraction
0.1027000000 1.0000000000
s-type shell with K = 1
Exponents Contraction
0.0252600000 1.0000000000
p-type shell with K = 1
Exponents Contraction
1.4070000000 1.0000000000
p-type shell with K = 1
Exponents Contraction
0.3880000000 1.0000000000
p-type shell with K = 1
Exponents Contraction
0.1020000000 1.0000000000
d-type shell with K = 1
Exponents Contraction
1.0570000000 1.0000000000
d-type shell with K = 1
Exponents Contraction
0.2470000000 1.0000000000
------------------
Number of shells 18
------------------
------------------
Number of basis functions 50
------------------
----------------------------------------------------------
Number of states in ensemble = 2
----------------------------------------------------------
----------------------------------------------------------
Ensemble weights
----------------------------------------------------------
1
1 0.62500000
2 0.37500000
Nuclear Coordinates (Angstrom)
------------------------------
-----------------------------------------------------------------------
Center Atomic Element Coordinates (Angstroms)
Number X Y Z
-----------------------------------------------------------------------
1 1 H 0.000000 0.000000 0.000000
2 1 H 0.000000 0.000000 0.740848
-----------------------------------------------------------------------
Nuclear repulsion :
0.714285662548
Atomic Basis set
----------------
-----------------------------------------------------------------------
# Angular Coordinates (Bohr) Exponents Coefficients
Momentum X Y Z
-----------------------------------------------------------------------
1-4 S 0.0000 0.0000 0.0000 3.38700000e+01 6.06800000e-03
5.09500000e+00 4.53080000e-02
1.15900000e+00 2.02822000e-01
3.25800000e-01 1.00000000e+00
1.02700000e-01 1.00000000e+00
2.52600000e-02 1.00000000e+00
-----------------------------------------------------------------------
5-13 P 0.0000 0.0000 0.0000 1.40700000e+00 1.00000000e+00
3.88000000e-01 1.00000000e+00
1.02000000e-01 1.00000000e+00
-----------------------------------------------------------------------
14-25 D 0.0000 0.0000 0.0000 1.05700000e+00 1.00000000e+00
2.47000000e-01 1.00000000e+00
-----------------------------------------------------------------------
26-29 S 0.0000 0.0000 1.4000 3.38700000e+01 6.06800000e-03
5.09500000e+00 4.53080000e-02
1.15900000e+00 2.02822000e-01
3.25800000e-01 1.00000000e+00
1.02700000e-01 1.00000000e+00
2.52600000e-02 1.00000000e+00
-----------------------------------------------------------------------
30-38 P 0.0000 0.0000 1.4000 1.40700000e+00 1.00000000e+00
3.88000000e-01 1.00000000e+00
1.02000000e-01 1.00000000e+00
-----------------------------------------------------------------------
39-50 D 0.0000 0.0000 1.4000 1.05700000e+00 1.00000000e+00
2.47000000e-01 1.00000000e+00
-----------------------------------------------------------------------
171 significant shell pairs computed in 0.037096 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
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50 0.93996575 -2.46174819 0.00000000 0.00000000 2.02461115
31 32 33 34 35
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20 1.57364153 -4.18295303 0.00000000 0.00000000 -0.21668223
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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
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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
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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
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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
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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
Reference in New Issue Copy Permalink