loos/FarDFT
1
0
Fork 0
Code Issues Pull Requests Releases Wiki Activity
65cea65f1c
FarDFT/Data/H2_aug-cc-pvtz_RMFL20_RMFL20_0.125.out

943 lines
60 KiB
Plaintext
Raw Normal View History

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 0.87500000
2 0.12500000
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 0.015527 seconds
1
2
3
4
7
10
13
19
25
26
27
28
29
32
35
38
44
Computed ERIs in 1.053840 seconds
Scaling integrals by 1.0000000000000000
Total CPU time for reading integrals = 0.435 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 | 15.4802768152 | -0.7108930943 | -0.0892408583 | 0.082634 | 2.000019 |
| 2 | -1.0479377834 | -0.5264759953 | -0.0802699379 | 0.045487 | 2.000000 |
| 3 | -1.0499475597 | -0.5293146417 | -0.0806997675 | 0.006332 | 2.000000 |
| 4 | -1.0500028247 | -0.5296648664 | -0.0807695473 | 0.000509 | 2.000000 |
| 5 | -1.0500033232 | -0.5297357784 | -0.0807756696 | 0.000127 | 2.000000 |
| 6 | -1.0500034481 | -0.5297364180 | -0.0807758473 | 0.000046 | 2.000000 |
| 7 | -1.0500035053 | -0.5297311633 | -0.0807754825 | 0.000026 | 2.000000 |
| 8 | -1.0500035312 | -0.5297323469 | -0.0807755962 | 0.000011 | 2.000000 |
| 9 | -1.0500035367 | -0.5297317104 | -0.0807755338 | 0.000000 | 2.000000 |
------------------------------------------------------------------------------------------
-------------------------------------------------
Summary
-------------------------------------------------
One-electron energy: -2.3105022181 au
Kinetic energy: 1.0789694773 au
Potential energy: -3.3894716954 au
-------------------------------------------------
Two-electron energy: 0.5462129671 au
Coulomb energy: 1.1567202113 au
Exchange energy: -0.5297317104 au
Correlation energy: -0.0807755338 au
-------------------------------------------------
Electronic energy: -1.7642892510 au
Nuclear repulsion: 0.7142857143 au
Kohn-Sham energy: -1.0500035367 au
-------------------------------------------------
KS HOMO energy: -12.258888 eV
KS LUMO energy: -0.803762 eV
KS HOMO-LUMO gap: 11.455125 eV
-------------------------------------------------
-----------------------------------------
Kohn-Sham orbital coefficients
-----------------------------------------
1 2 3 4 5
1 -0.84425201 -0.27489759 0.14808694 0.25789604 0.00000000
2 -0.28431754 -0.18441004 0.02396605 -0.63561159 0.00000000
3 -0.11151333 1.41661465 0.43665361 -4.77212544 0.00000000
4 -0.00231005 -2.98227078 -0.66223895 -5.11224827 0.00000000
5 0.00000000 0.00000000 0.00000000 0.00000000 0.01947021
6 0.00000000 0.00000000 0.00000000 0.00000000 0.00000024
7 -0.01215363 0.00849346 0.00549744 -0.01110129 0.00000000
8 0.00000000 0.00000000 0.00000000 0.00000000 0.01399542
9 0.00000000 0.00000000 0.00000000 0.00000000 0.00000017
10 -0.01559608 0.04659102 0.00895367 -0.29616902 0.00000000
11 0.00000000 0.00000000 0.00000000 0.00000000 0.50094927
12 0.00000000 0.00000000 0.00000000 0.00000000 0.00000608
13 -0.00108178 0.48175538 0.10548285 -1.79559837 0.00000000
14 -0.00013186 -0.00106369 -0.00982380 -0.00867878 0.00000000
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
16 0.00000000 0.00000000 0.00000000 0.00000000 0.00235745
17 -0.00013186 -0.00106369 -0.00982380 -0.00867878 0.00000000
18 0.00000000 0.00000000 0.00000000 0.00000000 0.00000003
19 -0.00157978 0.00095221 -0.01021585 -0.02173420 0.00000000
20 -0.00428179 -0.03254482 -0.08019721 -0.10412183 0.00000000
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
22 0.00000000 0.00000000 0.00000000 0.00000000 -0.00434812
23 -0.00428179 -0.03254482 -0.08019721 -0.10412183 0.00000000
24 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000005
25 -0.00523824 -0.02057225 -0.07069783 -0.24682478 0.00000000
26 -0.84425244 0.27490598 0.14806120 -0.25790221 0.00000000
27 -0.28431930 0.18440969 0.02396507 0.63560779 0.00000000
28 -0.11149899 -1.41658319 0.43717760 4.77213620 0.00000000
29 -0.00230959 2.98222543 -0.66235756 5.11225396 0.00000000
30 0.00000000 0.00000000 0.00000000 0.00000000 0.01947038
31 0.00000000 0.00000000 0.00000000 0.00000000 0.00000024
32 0.01215362 0.00849316 -0.00549841 -0.01110124 0.00000000
33 0.00000000 0.00000000 0.00000000 0.00000000 0.01399177
34 0.00000000 0.00000000 0.00000000 0.00000000 0.00000017
35 0.01559603 0.04659037 -0.00896795 -0.29616822 0.00000000
36 0.00000000 0.00000000 0.00000000 0.00000000 0.50092463
37 0.00000000 0.00000000 0.00000000 0.00000000 0.00000608
38 0.00107883 0.48174748 -0.10561819 -1.79559239 0.00000000
39 -0.00013187 0.00106305 -0.00982433 0.00867857 0.00000000
40 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
41 0.00000000 0.00000000 0.00000000 0.00000000 -0.00235745
42 -0.00013187 0.00106305 -0.00982433 0.00867857 0.00000000
43 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000003
44 -0.00157980 -0.00095289 -0.01021558 0.02173393 0.00000000
45 -0.00428229 0.03253915 -0.08020783 0.10411994 0.00000000
46 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
47 0.00000000 0.00000000 0.00000000 0.00000000 0.00435250
48 -0.00428229 0.03253915 -0.08020783 0.10411994 0.00000000
49 0.00000000 0.00000000 0.00000000 0.00000000 0.00000005
50 -0.00523872 0.02056841 -0.07070133 0.24682068 0.00000000
6 7 8 9 10
1 0.00000000 0.51824902 0.00000000 0.00000000 -0.61151671
2 0.00000000 0.21835924 0.00000000 0.00000000 -0.99474988
3 0.00000000 -2.00797882 0.00000000 0.00000000 1.68647764
4 0.00000000 0.67878420 0.00000000 0.00000000 -0.23021521
5 -0.00000024 0.00000000 -0.00001945 0.01328143 0.00000000
6 0.01947021 0.00000000 -0.01328143 -0.00001945 0.00000000
7 0.00000000 -0.00446821 0.00000000 0.00000000 -0.00595462
8 -0.00000017 0.00000000 0.00049844 -0.34042288 0.00000000
9 0.01399542 0.00000000 0.34042288 0.00049844 0.00000000
10 0.00000000 0.17510478 0.00000000 0.00000000 0.07093478
11 -0.00000608 0.00000000 0.00435270 -2.97280947 0.00000000
12 0.50094927 0.00000000 2.97280947 0.00435270 0.00000000
13 0.00000000 1.44611584 0.00000000 0.00000000 1.99073235
14 0.00000000 0.03158114 0.00000000 0.00000000 -0.04668003
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
16 -0.00000003 0.00000000 -0.00000031 0.00021247 0.00000000
17 0.00000000 0.03158114 0.00000000 0.00000000 -0.04668003
18 0.00235745 0.00000000 -0.00021247 -0.00000031 0.00000000
19 0.00000000 0.03794267 0.00000000 0.00000000 -0.06121804
20 0.00000000 0.23098771 0.00000000 0.00000000 -0.54751527
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
22 0.00000005 0.00000000 0.00051614 -0.35251306 0.00000000
23 0.00000000 0.23098771 0.00000000 0.00000000 -0.54751527
24 -0.00434812 0.00000000 0.35251306 0.00051614 0.00000000
25 0.00000000 0.58570566 0.00000000 0.00000000 -0.23168128
26 0.00000000 0.51824523 0.00000000 0.00000000 -0.61151624
27 0.00000000 0.21832502 0.00000000 0.00000000 -0.99476838
28 0.00000000 -2.00845883 0.00000000 0.00000000 1.68546462
29 0.00000000 0.67878979 0.00000000 0.00000000 -0.23025856
30 -0.00000024 0.00000000 0.00001945 -0.01328147 0.00000000
31 0.01947038 0.00000000 0.01328147 0.00001945 0.00000000
32 0.00000000 0.00446831 0.00000000 0.00000000 0.00595490
33 -0.00000017 0.00000000 -0.00049844 0.34042446 0.00000000
34 0.01399177 0.00000000 -0.34042446 -0.00049844 0.00000000
35 0.00000000 -0.17509085 0.00000000 0.00000000 -0.07091794
36 -0.00000608 0.00000000 -0.00435270 2.97281211 0.00000000
37 0.50092463 0.00000000 -2.97281211 -0.00435270 0.00000000
38 0.00000000 -1.44600389 0.00000000 0.00000000 -1.99050201
39 0.00000000 0.03158146 0.00000000 0.00000000 -0.04667951
40 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
41 0.00000003 0.00000000 -0.00000031 0.00021249 0.00000000
42 0.00000000 0.03158146 0.00000000 0.00000000 -0.04667951
43 -0.00235745 0.00000000 -0.00021249 -0.00000031 0.00000000
44 0.00000000 0.03794228 0.00000000 0.00000000 -0.06121841
45 0.00000000 0.23099288 0.00000000 0.00000000 -0.54749998
46 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
47 -0.00000005 0.00000000 0.00051614 -0.35251302 0.00000000
48 0.00000000 0.23099288 0.00000000 0.00000000 -0.54749998
49 0.00435250 0.00000000 0.35251302 0.00051614 0.00000000
50 0.00000000 0.58570228 0.00000000 0.00000000 -0.23167725
11 12 13 14 15
1 0.42762743 0.88470704 0.00000000 0.00000000 0.06398130
2 3.13097164 2.80359585 0.00000000 0.00000000 -0.69685542
3 69.41292860 -78.12374968 0.00000000 0.00000000 -2.06773899
4 3.46260741 0.83238627 0.00000000 0.00000000 0.36578998
5 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
6 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
7 0.00850456 -0.04125813 0.00000000 0.00000000 -0.06783556
8 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
9 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
10 1.44766049 -0.59645984 0.00000000 0.00000000 0.37543171
11 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
12 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
13 16.43501427 -16.08255607 0.00000000 0.00000000 1.78527492
14 -0.01841423 0.08340458 -0.02949646 0.00000000 0.06510824
15 0.00000000 0.00000000 -0.00000000 -0.03405955 0.00000000
16 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
17 -0.01841423 0.08340458 0.02949646 -0.00000000 0.06510824
18 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
19 0.05127102 0.03369972 0.00000000 0.00000000 0.07993482
20 -0.62625152 2.02284057 0.46957489 -0.00000004 0.34787519
21 0.00000000 0.00000000 0.00000004 0.54221836 0.00000000
22 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
23 -0.62625152 2.02284057 -0.46957489 0.00000004 0.34787519
24 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
25 0.25411316 1.61916555 0.00000000 0.00000000 1.90756580
26 -0.42762527 -0.88470701 0.00000000 0.00000000 0.06397990
27 -3.13096594 -2.80360020 0.00000000 0.00000000 -0.69685734
28 -69.41292953 78.12374770 -0.00000000 0.00000000 -2.06769311
29 -3.46261090 -0.83238499 0.00000000 0.00000000 0.36579518
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
31 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
32 0.00850457 -0.04125802 0.00000000 0.00000000 0.06783549
33 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
34 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
35 1.44766110 -0.59646042 0.00000000 0.00000000 -0.37542962
36 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
37 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
38 16.43504001 -16.08256091 0.00000000 0.00000000 -1.78528701
39 0.01841441 -0.08340410 -0.02949643 0.00000000 0.06510806
40 0.00000000 0.00000000 -0.00000000 -0.03405952 0.00000000
41 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
42 0.01841441 -0.08340410 0.02949643 -0.00000000 0.06510806
43 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
44 -0.05127075 -0.03369923 0.00000000 0.00000000 0.07993461
45 0.62625437 -2.02283851 0.46957547 -0.00000004 0.34787419
46 0.00000000 0.00000000 0.00000004 0.54221904 0.00000000
47 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
48 0.62625437 -2.02283851 -0.46957547 0.00000004 0.34787419
49 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
50 -0.25411280 -1.61916362 0.00000000 0.00000000 1.90756595
16 17 18 19 20
1 0.00000000 0.00000000 0.00000000 0.00000000 -0.31587960
2 0.00000000 0.00000000 0.00000000 0.00000000 -0.81313741
3 0.00000000 0.00000000 0.00000000 0.00000000 2.65032985
4 0.00000000 0.00000000 0.00000000 0.00000000 -0.22581569
5 -0.03014410 0.00000706 0.06260234 0.00004610 0.00000000
6 0.00000706 0.03014410 0.00004610 -0.06260234 0.00000000
7 0.00000000 0.00000000 0.00000000 0.00000000 0.00100369
8 0.63758082 -0.00014941 -0.94621246 -0.00069680 0.00000000
9 -0.00014941 -0.63758082 -0.00069680 0.94621246 0.00000000
10 0.00000000 0.00000000 0.00000000 0.00000000 0.14246643
11 -0.40701074 0.00009538 -2.79323533 -0.00205696 0.00000000
12 0.00009538 0.40701074 -0.00205696 2.79323533 0.00000000
13 0.00000000 0.00000000 0.00000000 0.00000000 1.57016377
14 0.00000000 0.00000000 0.00000000 0.00000000 -0.13366680
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
16 -0.00890228 0.00000209 -0.01489762 -0.00001097 0.00000000
17 0.00000000 0.00000000 0.00000000 0.00000000 -0.13366680
18 0.00000209 0.00890228 -0.00001097 0.01489762 0.00000000
19 0.00000000 0.00000000 0.00000000 0.00000000 -0.14611292
20 0.00000000 0.00000000 0.00000000 0.00000000 -1.37511000
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
22 0.16888759 -0.00003958 -1.38973101 -0.00102341 0.00000000
23 0.00000000 0.00000000 0.00000000 0.00000000 -1.37511000
24 -0.00003958 -0.16888759 -0.00102341 1.38973101 0.00000000
25 0.00000000 0.00000000 0.00000000 0.00000000 -0.23055865
26 0.00000000 0.00000000 0.00000000 0.00000000 -0.31588114
27 0.00000000 0.00000000 0.00000000 0.00000000 -0.81312032
28 0.00000000 0.00000000 0.00000000 0.00000000 2.65062170
29 0.00000000 0.00000000 0.00000000 0.00000000 -0.22580898
30 -0.03014449 0.00000706 -0.06260207 -0.00004610 0.00000000
31 0.00000706 0.03014449 -0.00004610 0.06260207 0.00000000
32 0.00000000 0.00000000 0.00000000 0.00000000 -0.00100382
33 0.63758720 -0.00014941 0.94620754 0.00069680 0.00000000
34 -0.00014941 -0.63758720 0.00069680 -0.94620754 0.00000000
35 0.00000000 0.00000000 0.00000000 0.00000000 -0.14247615
36 -0.40700026 0.00009538 2.79323867 0.00205697 0.00000000
37 0.00009538 0.40700026 0.00205697 -2.79323867 0.00000000
38 0.00000000 0.00000000 0.00000000 0.00000000 -1.57023127
39 0.00000000 0.00000000 0.00000000 0.00000000 -0.13366664
40 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
41 0.00890220 -0.00000209 -0.01489763 -0.00001097 0.00000000
42 0.00000000 0.00000000 0.00000000 0.00000000 -0.13366664
43 -0.00000209 -0.00890220 -0.00001097 0.01489763 0.00000000
44 0.00000000 0.00000000 0.00000000 0.00000000 -0.14611228
45 0.00000000 0.00000000 0.00000000 0.00000000 -1.37511184
46 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
47 -0.16889543 0.00003958 -1.38973291 -0.00102341 0.00000000
48 0.00000000 0.00000000 0.00000000 0.00000000 -1.37511184
49 0.00003958 0.16889543 -0.00102341 1.38973291 0.00000000
50 0.00000000 0.00000000 0.00000000 0.00000000 -0.23055280
21 22 23 24 25
1 0.23095554 0.00000000 0.00000000 0.00000000 0.00000000
2 -10.26206988 0.00000000 0.00000000 0.00000000 0.00000000
3 -38.07988528 0.00000000 0.00000000 0.00000000 0.00000000
4 -1.99137070 0.00000000 0.00000000 0.00000000 0.00000000
5 0.00000000 0.00000000 0.00000000 0.04329778 0.00000151
6 0.00000000 0.00000000 0.00000000 0.00000151 -0.04329778
7 -0.05475912 0.00000000 0.00000000 0.00000000 0.00000000
8 0.00000000 0.00000000 0.00000000 -0.60179493 -0.00002093
9 0.00000000 0.00000000 0.00000000 -0.00002093 0.60179493
10 -4.09578940 0.00000000 0.00000000 0.00000000 0.00000000
11 0.00000000 0.00000000 0.00000000 0.17561340 0.00000611
12 0.00000000 0.00000000 0.00000000 0.00000611 -0.17561340
13 -9.53834940 0.00000000 0.00000000 0.00000000 0.00000000
14 0.00668986 -0.04272610 -0.00000000 0.00000000 0.00000000
15 0.00000000 0.00000000 -0.04933579 0.00000000 0.00000000
16 0.00000000 0.00000000 0.00000000 -0.03247292 -0.00000113
17 0.00668986 0.04272610 0.00000000 0.00000000 0.00000000
18 0.00000000 0.00000000 0.00000000 -0.00000113 0.03247292
19 -0.19474962 0.00000000 0.00000000 0.00000000 0.00000000
20 0.37012979 1.34639920 0.00000001 0.00000000 0.00000000
21 0.00000000 -0.00000001 1.55468785 0.00000000 0.00000000
22 0.00000000 0.00000000 0.00000000 1.16370811 0.00004048
23 0.37012979 -1.34639920 -0.00000001 0.00000000 0.00000000
24 0.00000000 0.00000000 0.00000000 0.00004048 -1.16370811
25 -2.38823450 0.00000000 0.00000000 0.00000000 0.00000000
26 -0.23095487 0.00000000 0.00000000 0.00000000 0.00000000
27 10.26207348 -0.00000000 0.00000000 0.00000000 0.00000000
28 38.07987486 -0.00000000 0.00000000 0.00000000 0.00000000
29 1.99137176 -0.00000000 0.00000000 0.00000000 0.00000000
30 0.00000000 0.00000000 0.00000000 0.04329801 0.00000151
31 0.00000000 0.00000000 0.00000000 0.00000151 -0.04329801
32 -0.05475921 0.00000000 0.00000000 0.00000000 0.00000000
33 0.00000000 0.00000000 0.00000000 -0.60179790 -0.00002093
34 0.00000000 0.00000000 0.00000000 -0.00002093 0.60179790
35 -4.09578888 0.00000000 0.00000000 0.00000000 0.00000000
36 0.00000000 0.00000000 0.00000000 0.17560700 0.00000611
37 0.00000000 0.00000000 0.00000000 0.00000611 -0.17560700
38 -9.53834500 0.00000000 0.00000000 0.00000000 0.00000000
39 -0.00668949 0.04272604 0.00000000 0.00000000 0.00000000
40 0.00000000 -0.00000000 0.04933573 0.00000000 0.00000000
41 0.00000000 0.00000000 0.00000000 0.03247288 0.00000113
42 -0.00668949 -0.04272604 -0.00000000 0.00000000 0.00000000
43 0.00000000 0.00000000 0.00000000 0.00000113 -0.03247288
44 0.19475001 0.00000000 0.00000000 0.00000000 0.00000000
45 -0.37012486 -1.34639897 -0.00000001 0.00000000 0.00000000
46 0.00000000 0.00000001 -1.55468759 0.00000000 0.00000000
47 0.00000000 0.00000000 0.00000000 -1.16370441 -0.00004048
48 -0.37012486 1.34639897 0.00000001 0.00000000 0.00000000
49 0.00000000 0.00000000 0.00000000 -0.00004048 1.16370441
50 2.38823529 -0.00000000 0.00000000 0.00000000 0.00000000
26 27 28 29 30
1 0.24777980 -0.43832609 0.00000000 0.00000000 1.26468862
2 -5.50454260 2.18104946 0.00000000 0.00000000 29.14718918
3 -71.94640800 1.19633056 0.00000000 0.00000000 37.60355460
4 0.26733351 -0.18239950 0.00000000 0.00000000 1.04540364
5 0.00000000 0.00000000 -0.07473542 -0.00005079 0.00000000
6 0.00000000 0.00000000 -0.00005079 0.07473542 0.00000000
7 -0.07312008 0.08344868 0.00000000 0.00000000 0.09386330
8 0.00000000 0.00000000 3.71524345 0.00252492 0.00000000
9 0.00000000 0.00000000 0.00252492 -3.71524345 0.00000000
10 -3.41907818 -2.20798217 0.00000000 0.00000000 13.48403835
11 0.00000000 0.00000000 1.95850147 0.00133102 0.00000000
12 0.00000000 0.00000000 0.00133102 -1.95850147 0.00000000
13 -14.64726166 -1.46844217 0.00000000 0.00000000 8.68049042
14 0.19536801 -0.05217846 0.00000000 0.00000000 -0.05880721
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
16 0.00000000 0.00000000 0.08568834 0.00005823 0.00000000
17 0.19536801 -0.05217846 0.00000000 0.00000000 -0.05880721
18 0.00000000 0.00000000 0.00005823 -0.08568834 0.00000000
19 -0.00570363 -0.12534651 0.00000000 0.00000000 0.38750240
20 3.90780561 -0.17052994 0.00000000 0.00000000 -1.91906262
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
22 0.00000000 0.00000000 1.84093580 0.00125112 0.00000000
23 3.90780561 -0.17052994 0.00000000 0.00000000 -1.91906262
24 0.00000000 0.00000000 0.00125112 -1.84093580 0.00000000
25 1.09736942 -2.43557872 0.00000000 0.00000000 1.97290620
26 -0.24777811 -0.43832714 0.00000000 0.00000000 -1.26468753
27 5.50454058 2.18103826 0.00000000 0.00000000 -29.14719037
28 71.94641082 1.19632040 0.00000000 0.00000000 -37.60355513
29 -0.26733333 -0.18240070 0.00000000 0.00000000 -1.04540368
30 0.00000000 0.00000000 0.07473541 0.00005079 0.00000000
31 0.00000000 0.00000000 0.00005079 -0.07473541 0.00000000
32 -0.07312001 -0.08344883 0.00000000 0.00000000 0.09386328
33 0.00000000 0.00000000 -3.71524301 -0.00252492 0.00000000
34 0.00000000 0.00000000 -0.00252492 3.71524301 0.00000000
35 -3.41907831 2.20798667 0.00000000 0.00000000 13.48403749
36 0.00000000 0.00000000 -1.95850171 -0.00133102 0.00000000
37 0.00000000 0.00000000 -0.00133102 1.95850171 0.00000000
38 -14.64726278 1.46844539 0.00000000 0.00000000 8.68049091
39 -0.19536786 -0.05217849 0.00000000 0.00000000 0.05880731
40 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
41 0.00000000 0.00000000 0.08568822 0.00005823 0.00000000
42 -0.19536786 -0.05217849 0.00000000 0.00000000 0.05880731
43 0.00000000 0.00000000 0.00005823 -0.08568822 0.00000000
44 0.00570391 -0.12534635 0.00000000 0.00000000 -0.38750200
45 -3.90780665 -0.17053011 0.00000000 0.00000000 1.91906314
46 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
47 0.00000000 0.00000000 1.84093603 0.00125112 0.00000000
48 -3.90780665 -0.17053011 0.00000000 0.00000000 1.91906314
49 0.00000000 0.00000000 0.00125112 -1.84093603 0.00000000
50 -1.09737018 -2.43558026 0.00000000 0.00000000 -1.97290570
31 32 33 34 35
1 6.66528787 5.55556883 0.00000000 0.00000000 0.00000000
2 -2.23118081 -20.58076355 0.00000000 0.00000000 0.00000000
3 -2.49178363 -46.76956573 0.00000000 0.00000000 -0.00000000
4 0.20503915 0.44644463 0.00000000 0.00000000 0.00000000
5 0.00000000 0.00000000 0.63320577 0.00009882 0.00000000
6 0.00000000 0.00000000 0.00009882 -0.63320577 0.00000000
7 -0.01848197 -0.56568967 0.00000000 0.00000000 0.00000000
8 0.00000000 0.00000000 -0.46319971 -0.00007229 0.00000000
9 0.00000000 0.00000000 -0.00007229 0.46319971 0.00000000
10 -0.40932870 -8.92059879 0.00000000 0.00000000 0.00000000
11 0.00000000 0.00000000 0.16169496 0.00002523 0.00000000
12 0.00000000 0.00000000 0.00002523 -0.16169496 0.00000000
13 -0.73323682 -9.14027326 0.00000000 0.00000000 0.00000000
14 0.56096358 0.68416286 0.00000000 0.00000000 -0.59142225
15 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000
16 0.00000000 0.00000000 0.33139051 0.00005172 0.00000000
17 0.56096358 0.68416286 0.00000000 0.00000000 0.59142225
18 0.00000000 0.00000000 0.00005172 -0.33139051 0.00000000
19 0.90739063 -0.24227560 0.00000000 0.00000000 0.00000000
20 1.57190205 4.13202689 0.00000000 0.00000000 0.21368745
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
22 0.00000000 0.00000000 -0.16061368 -0.00002507 0.00000000
23 1.57190205 4.13202689 0.00000000 0.00000000 -0.21368745
24 0.00000000 0.00000000 -0.00002507 0.16061368 0.00000000
25 0.81447522 1.39797309 0.00000000 0.00000000 0.00000000
26 6.66528433 -5.55557340 0.00000000 0.00000000 0.00000000
27 -2.23115539 20.58076470 0.00000000 0.00000000 0.00000000
28 -2.49177666 46.76956768 0.00000000 0.00000000 0.00000000
29 0.20503943 -0.44644466 0.00000000 0.00000000 0.00000000
30 0.00000000 0.00000000 0.63320597 0.00009882 0.00000000
31 0.00000000 0.00000000 0.00009882 -0.63320597 0.00000000
32 0.01848158 -0.56568984 0.00000000 0.00000000 0.00000000
33 0.00000000 0.00000000 -0.46319951 -0.00007229 0.00000000
34 0.00000000 0.00000000 -0.00007229 0.46319951 0.00000000
35 0.40931826 -8.92059910 0.00000000 0.00000000 0.00000000
36 0.00000000 0.00000000 0.16169547 0.00002523 0.00000000
37 0.00000000 0.00000000 0.00002523 -0.16169547 0.00000000
38 0.73323534 -9.14027406 0.00000000 0.00000000 0.00000000
39 0.56096299 -0.68416314 0.00000000 0.00000000 -0.59142266
40 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000
41 0.00000000 0.00000000 -0.33139057 -0.00005172 0.00000000
42 0.56096299 -0.68416314 0.00000000 0.00000000 0.59142266
43 0.00000000 0.00000000 -0.00005172 0.33139057 0.00000000
44 0.90739099 0.24227498 0.00000000 0.00000000 0.00000000
45 1.57189993 -4.13202816 0.00000000 0.00000000 0.21368777
46 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
47 0.00000000 0.00000000 0.16061354 0.00002507 0.00000000
48 1.57189993 -4.13202816 0.00000000 0.00000000 -0.21368777
49 0.00000000 0.00000000 0.00002507 -0.16061354 0.00000000
50 0.81447564 -1.39797362 0.00000000 0.00000000 0.00000000
36 37 38 39 40
1 0.00000000 -0.09286081 0.00000000 0.00000000 0.00000000
2 0.00000000 -1.82042079 -0.00000000 0.00000000 0.00000000
3 0.00000000 -0.59335460 -0.00000000 0.00000000 0.00000000
4 0.00000000 0.08193129 0.00000000 0.00000000 0.00000000
5 0.00000000 0.00000000 0.00000000 0.00000000 0.69195376
6 0.00000000 0.00000000 0.00000000 0.00000000 -0.00025556
7 0.00000000 -1.00346183 0.00000000 0.00000000 0.00000000
8 0.00000000 0.00000000 0.00000000 0.00000000 -0.47286396
9 0.00000000 0.00000000 0.00000000 0.00000000 0.00017464
10 0.00000000 2.15721599 0.00000000 0.00000000 0.00000000
11 0.00000000 0.00000000 0.00000000 0.00000000 0.11259488
12 0.00000000 0.00000000 0.00000000 0.00000000 -0.00004158
13 0.00000000 0.72219471 0.00000000 0.00000000 0.00000000
14 0.00000000 0.04727906 0.82005461 -0.00000000 0.00000000
15 -0.68291559 0.00000000 -0.00000000 -0.94691751 0.00000000
16 0.00000000 0.00000000 0.00000000 0.00000000 -0.61414987
17 -0.00000000 0.04727906 -0.82005461 0.00000000 0.00000000
18 0.00000000 0.00000000 0.00000000 0.00000000 0.00022682
19 0.00000000 0.52662964 0.00000000 0.00000000 0.00000000
20 0.00000000 0.11469751 -0.45878875 0.00000000 0.00000000
21 0.24674503 0.00000000 0.00000000 0.52976370 0.00000000
22 0.00000000 0.00000000 0.00000000 0.00000000 0.36923157
23 0.00000000 0.11469751 0.45878875 -0.00000000 0.00000000
24 0.00000000 0.00000000 0.00000000 0.00000000 -0.00013637
25 0.00000000 1.54356318 0.00000000 0.00000000 0.00000000
26 0.00000000 -0.09285966 0.00000000 0.00000000 0.00000000
27 0.00000000 -1.82041000 0.00000000 0.00000000 0.00000000
28 0.00000000 -0.59334879 0.00000000 0.00000000 0.00000000
29 0.00000000 0.08193172 0.00000000 0.00000000 0.00000000
30 0.00000000 0.00000000 0.00000000 0.00000000 0.69195719
31 0.00000000 0.00000000 0.00000000 0.00000000 -0.00025556
32 0.00000000 1.00346194 0.00000000 0.00000000 0.00000000
33 0.00000000 0.00000000 0.00000000 0.00000000 -0.47288464
34 0.00000000 0.00000000 0.00000000 0.00000000 0.00017465
35 0.00000000 -2.15722119 0.00000000 0.00000000 0.00000000
36 0.00000000 0.00000000 0.00000000 0.00000000 0.11259040
37 0.00000000 0.00000000 0.00000000 0.00000000 -0.00004158
38 0.00000000 -0.72219634 0.00000000 0.00000000 0.00000000
39 0.00000000 0.04727909 -0.82005432 0.00000000 0.00000000
40 -0.68291606 0.00000000 0.00000000 0.94691717 0.00000000
41 0.00000000 0.00000000 0.00000000 0.00000000 0.61415661
42 -0.00000000 0.04727909 0.82005432 -0.00000000 0.00000000
43 0.00000000 0.00000000 0.00000000 0.00000000 -0.00022683
44 0.00000000 0.52663052 0.00000000 0.00000000 0.00000000
45 0.00000000 0.11469740 0.45878867 -0.00000000 0.00000000
46 0.24674540 0.00000000 -0.00000000 -0.52976362 0.00000000
47 0.00000000 0.00000000 0.00000000 0.00000000 -0.36922520
48 0.00000000 0.11469740 -0.45878867 0.00000000 0.00000000
49 0.00000000 0.00000000 0.00000000 0.00000000 0.00013637
50 0.00000000 1.54356416 0.00000000 0.00000000 0.00000000
41 42 43 44 45
1 0.00000000 0.00000000 0.00000000 -4.00640782 -4.85498329
2 0.00000000 0.00000000 0.00000000 -20.01164919 3.95047296
3 0.00000000 0.00000000 0.00000000 -10.54905020 1.97911105
4 0.00000000 0.00000000 0.00000000 -0.73765575 -0.16176341
5 0.00025556 -0.59018290 -0.00014188 0.00000000 0.00000000
6 0.69195376 0.00014188 -0.59018290 0.00000000 0.00000000
7 0.00000000 0.00000000 0.00000000 0.25676341 -0.10182093
8 -0.00017464 3.25103345 0.00078154 0.00000000 0.00000000
9 -0.47286396 -0.00078154 3.25103345 0.00000000 0.00000000
10 0.00000000 0.00000000 0.00000000 -9.97084281 0.68983184
11 0.00004158 0.73549083 0.00017681 0.00000000 0.00000000
12 0.11259488 -0.00017681 0.73549083 0.00000000 0.00000000
13 0.00000000 0.00000000 0.00000000 -2.85741492 0.37539392
14 0.00000000 0.00000000 0.00000000 0.01176366 -1.77817381
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
16 -0.00022682 1.02554073 0.00024654 0.00000000 0.00000000
17 0.00000000 0.00000000 0.00000000 0.01176366 -1.77817381
18 -0.61414987 -0.00024654 1.02554073 0.00000000 0.00000000
19 0.00000000 0.00000000 0.00000000 -1.65373273 -1.21818734
20 0.00000000 0.00000000 0.00000000 0.26615392 -1.38452500
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
22 0.00013637 1.00954689 0.00024269 0.00000000 0.00000000
23 0.00000000 0.00000000 0.00000000 0.26615392 -1.38452500
24 0.36923157 -0.00024269 1.00954689 0.00000000 0.00000000
25 0.00000000 0.00000000 0.00000000 -1.75581304 -0.88432706
26 0.00000000 0.00000000 0.00000000 4.00640388 -4.85498670
27 0.00000000 0.00000000 0.00000000 20.01165062 3.95048619
28 0.00000000 0.00000000 0.00000000 10.54905079 1.97914726
29 0.00000000 0.00000000 0.00000000 0.73765568 -0.16176395
30 0.00025556 0.59017851 0.00014188 0.00000000 0.00000000
31 0.69195719 -0.00014188 0.59017851 0.00000000 0.00000000
32 0.00000000 0.00000000 0.00000000 0.25676301 0.10182062
33 -0.00017465 -3.25103045 -0.00078154 0.00000000 0.00000000
34 -0.47288464 0.00078154 -3.25103045 0.00000000 0.00000000
35 0.00000000 0.00000000 0.00000000 -9.97084262 -0.68983683
36 0.00004158 -0.73549154 -0.00017681 0.00000000 0.00000000
37 0.11259040 0.00017681 -0.73549154 0.00000000 0.00000000
38 0.00000000 0.00000000 0.00000000 -2.85741489 -0.37540082
39 0.00000000 0.00000000 0.00000000 -0.01176416 -1.77817526
40 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
41 0.00022683 1.02553693 0.00024654 0.00000000 0.00000000
42 0.00000000 0.00000000 0.00000000 -0.01176416 -1.77817526
43 0.61415661 -0.00024654 1.02553693 0.00000000 0.00000000
44 0.00000000 0.00000000 0.00000000 1.65373286 -1.21818811
45 0.00000000 0.00000000 0.00000000 -0.26615430 -1.38452829
46 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
47 -0.00013637 1.00954917 0.00024269 0.00000000 0.00000000
48 0.00000000 0.00000000 0.00000000 -0.26615430 -1.38452829
49 -0.36922520 -0.00024269 1.00954917 0.00000000 0.00000000
50 0.00000000 0.00000000 0.00000000 1.75581253 -0.88432877
46 47 48 49 50
1 0.00000000 0.00000000 2.63092568 -5.80920711 14.47189470
2 0.00000000 0.00000000 -18.70081391 0.15240244 9.69119641
3 0.00000000 0.00000000 -30.84931410 0.27600260 -4.25590718
4 0.00000000 0.00000000 0.36024882 -0.03421419 0.64695651
5 -1.12794404 -0.00043657 0.00000000 0.00000000 0.00000000
6 0.00043657 -1.12794404 0.00000000 0.00000000 0.00000000
7 0.00000000 0.00000000 -0.38654208 -0.17570838 3.00836520
8 0.13091214 0.00005067 0.00000000 0.00000000 0.00000000
9 -0.00005067 0.13091214 0.00000000 0.00000000 0.00000000
10 0.00000000 0.00000000 -7.12257164 1.07582099 6.06158660
11 0.47968747 0.00018566 0.00000000 0.00000000 0.00000000
12 -0.00018566 0.47968747 0.00000000 0.00000000 0.00000000
13 0.00000000 0.00000000 -5.91243628 0.01338428 -0.23227157
14 0.00000000 0.00000000 1.77388089 -0.44871807 0.83637887
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
16 -1.28814594 -0.00049858 0.00000000 0.00000000 0.00000000
17 0.00000000 0.00000000 1.77388089 -0.44871807 0.83637887
18 0.00049858 -1.28814594 0.00000000 0.00000000 0.00000000
19 0.00000000 0.00000000 0.64683168 1.25150975 3.60144704
20 0.00000000 0.00000000 3.24454950 -0.17208109 1.00262255
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
22 0.31824953 0.00012318 0.00000000 0.00000000 0.00000000
23 0.00000000 0.00000000 3.24454950 -0.17208109 1.00262255
24 -0.00012318 0.31824953 0.00000000 0.00000000 0.00000000
25 0.00000000 0.00000000 1.35449726 0.11944649 1.84638484
26 0.00000000 0.00000000 -2.63092372 -5.80920667 -14.47189533
27 0.00000000 0.00000000 18.70081108 0.15239269 -9.69119636
28 0.00000000 0.00000000 30.84931287 0.27599244 4.25590728
29 0.00000000 0.00000000 -0.36024868 -0.03421434 -0.64695651
30 1.12794412 0.00043657 0.00000000 0.00000000 0.00000000
31 -0.00043657 1.12794412 0.00000000 0.00000000 0.00000000
32 0.00000000 0.00000000 -0.38654206 0.17570801 3.00836520
33 -0.13091213 -0.00005067 0.00000000 0.00000000 0.00000000
34 0.00005067 -0.13091213 0.00000000 0.00000000 0.00000000
35 0.00000000 0.00000000 -7.12257147 -1.07581667 6.06158661
36 -0.47968749 -0.00018566 0.00000000 0.00000000 0.00000000
37 0.00018566 -0.47968749 0.00000000 0.00000000 0.00000000
38 0.00000000 0.00000000 -5.91243610 -0.01338210 -0.23227152
39 0.00000000 0.00000000 -1.77387968 -0.44871759 -0.83637889
40 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
41 -1.28814575 -0.00049858 0.00000000 0.00000000 0.00000000
42 0.00000000 0.00000000 -1.77387968 -0.44871759 -0.83637889
43 0.00049858 -1.28814575 0.00000000 0.00000000 0.00000000
44 0.00000000 0.00000000 -0.64683053 1.25150952 -3.60144689
45 0.00000000 0.00000000 -3.24454865 -0.17208024 -1.00262258
46 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
47 0.31824949 0.00012318 0.00000000 0.00000000 0.00000000
48 0.00000000 0.00000000 -3.24454865 -0.17208024 -1.00262258
49 -0.00012318 0.31824949 0.00000000 0.00000000 0.00000000
50 0.00000000 0.00000000 -1.35449662 0.11944635 -1.84638495
---------------------------------------
Kohn-Sham orbital energies
---------------------------------------
1
1 -0.45050582
2 -0.02953772
3 -0.01062410
4 0.05713440
5 0.07360801
6 0.07360801
7 0.16418609
8 0.19922926
9 0.19922926
10 0.22128056
11 0.27602713
12 0.38909920
13 0.59261241
14 0.59261242
15 0.63993378
16 0.66513199
17 0.66513199
18 0.70736896
19 0.70736896
20 0.78506801
21 0.85213749
22 0.87412417
23 0.87412423
24 0.88436004
25 0.88436004
26 1.04581010
27 1.53249103
28 1.65872877
29 1.65872877
30 2.05139941
31 2.54120078
32 2.70452417
33 3.15554452
34 3.15554452
35 3.18849033
36 3.18849149
37 3.82225661
38 3.98695033
39 3.98695242
40 3.99554552
41 3.99554552
42 4.08410385
43 4.08410385
44 4.72339570
45 5.10609298
46 5.29984493
47 5.29984493
48 5.31223637
49 5.54176952
50 9.44777144
-------------------------------------------------
ENSEMBLE ENERGIES
-------------------------------------------------
Ensemble energy: -1.0500035367 au
GIC Ensemble energy: -0.9787992114 au
-------------------------------------------------
-------------------------------------------------
INDIVIDUAL KINETIC ENERGIES
-------------------------------------------------
Kinetic energy state 1: 1.1809376284 au
Kinetic energy state 2: 0.3651924194 au
-------------------------------------------------
-------------------------------------------------
INDIVIDUAL POTENTIAL ENERGIES
-------------------------------------------------
Potential energy state 1: -3.6995604153 au
Potential energy state 2: -1.2188506560 au
-------------------------------------------------
-------------------------------------------------
INDIVIDUAL HARTREE ENERGIES
-------------------------------------------------
Hartree energy state 1: 1.3449565473 au
Hartree energy state 2: 0.4090600268 au
-------------------------------------------------
-------------------------------------------------
INDIVIDUAL EXCHANGE ENERGIES
-------------------------------------------------
Exchange energy state 1: -0.5989183047 au
Exchange energy state 2: -0.0454255506 au
-------------------------------------------------
-------------------------------------------------
INDIVIDUAL CORRELATION ENERGIES
-------------------------------------------------
Correlation energy state 1: -0.0867892146 au
Correlation energy state 2: -0.0390393328 au
-------------------------------------------------
-------------------------------------------------
ENSEMBLE DERIVATIVE CONTRIBUTIONS
-------------------------------------------------
x ensemble derivative state 1: 0.0201884329 au
c ensemble derivative state 1: -0.0010063182 au
xc ensemble derivative state 1: 0.0191821147 au
x ensemble derivative state 2: -0.1413190305 au
c ensemble derivative state 2: 0.0070442275 au
xc ensemble derivative state 2: -0.1342748030 au
-------------------------------------------------
-------------------------------------------------
INDIVIDUAL AND EXCITATION ENERGIES
-------------------------------------------------
Individual energy state 1: -1.1259059299 au
Individual energy state 2: 0.0509478180 au
-------------------------------------------------
Excitation energy 1 -> 2: 1.1768537479 au
x energy contribution : 0.5534927540 au
c energy contribution : 0.0477498818 au
xc energy contribution : 0.6012426359 au
x ensemble derivative : -0.1615074634 au
c ensemble derivative : 0.0080505457 au
xc ensemble derivative : -0.1534569177 au
-------------------------------------------------
Excitation energy 1 -> 2: 32.0238216243 eV
x energy contribution : 15.0613049895 eV
c energy contribution : 1.2993404664 eV
xc energy contribution : 16.3606454559 eV
x ensemble derivative : -4.3948419322 eV
c ensemble derivative : 0.2190665079 eV
xc ensemble derivative : -4.1757754243 eV
-------------------------------------------------
Total CPU time for GOC-RKS = 111.021 seconds
Reference in New Issue Copy Permalink