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sfBSE/output/H2/SF-BSE/h2_sf_bse_46.out

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H2 output
2021-01-19 14:09:55 +01:00
210 significant shell pairs computed in 0.000107 seconds
0
Computed Electron repulsion integrals Integrals in parallel in 3.428134 seconds
******************************************************************************************
* QuAcK QuAcK QuAcK *
* __ __ __ __ __ __ __ __ __ *
* <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ *
* ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / *
*|--------------------------------------------------------------------------------------|*
******************************************************************************************
----------------------
Number of atoms 2
----------------------
----------------------
Number of spin-up electron 2
Number of spin-down electron 0
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 5.1967468450
------------------
Nuclear repulsion energy = 0.1924280766
------------------
Gaussian basis set
------------------
Atom n. 1
number of shells 10
------------------
s-type shell with K = 6
Exponents Contraction
82.6400000000 0.0020060000
12.4100000000 0.0153430000
2.8240000000 0.0755790000
0.7977000000 0.2568750000
0.2581000000 0.4973680000
0.0898900000 0.2961330000
s-type shell with K = 1
Exponents Contraction
0.7977000000 1.0000000000
s-type shell with K = 1
Exponents Contraction
0.2581000000 1.0000000000
s-type shell with K = 1
Exponents Contraction
0.0898900000 1.0000000000
p-type shell with K = 1
Exponents Contraction
2.2920000000 1.0000000000
p-type shell with K = 1
Exponents Contraction
0.8380000000 1.0000000000
p-type shell with K = 1
Exponents Contraction
0.2920000000 1.0000000000
d-type shell with K = 1
Exponents Contraction
2.0620000000 1.0000000000
d-type shell with K = 1
Exponents Contraction
0.6620000000 1.0000000000
f-type shell with K = 1
Exponents Contraction
1.3970000000 1.0000000000
------------------
Atom n. 2
number of shells 10
------------------
s-type shell with K = 6
Exponents Contraction
82.6400000000 0.0020060000
12.4100000000 0.0153430000
2.8240000000 0.0755790000
0.7977000000 0.2568750000
0.2581000000 0.4973680000
0.0898900000 0.2961330000
s-type shell with K = 1
Exponents Contraction
0.7977000000 1.0000000000
s-type shell with K = 1
Exponents Contraction
0.2581000000 1.0000000000
s-type shell with K = 1
Exponents Contraction
0.0898900000 1.0000000000
p-type shell with K = 1
Exponents Contraction
2.2920000000 1.0000000000
p-type shell with K = 1
Exponents Contraction
0.8380000000 1.0000000000
p-type shell with K = 1
Exponents Contraction
0.2920000000 1.0000000000
d-type shell with K = 1
Exponents Contraction
2.0620000000 1.0000000000
d-type shell with K = 1
Exponents Contraction
0.6620000000 1.0000000000
f-type shell with K = 1
Exponents Contraction
1.3970000000 1.0000000000
------------------
Number of shells 20
------------------
------------------
Number of basis functions 70
------------------
Scaling integrals by 1.0000000000000000
Total CPU time for reading integrals = 1.056 seconds
Lowdin orthogonalization
************************************************
* Unrestricted Hartree-Fock calculation *
************************************************
----------------------------------------------------------
| # | E(UHF) | Ex(UHF) | Conv |
----------------------------------------------------------
| 1 | -0.9883515214 | -0.6285625585 | 1.000000 |
| 2 | -0.9973700206 | -0.6288215761 | 0.020063 |
| 3 | -0.9984541963 | -0.6285393046 | 0.008047 |
| 4 | -0.9986017620 | -0.6284114254 | 0.003188 |
| 5 | -0.9986229263 | -0.6283619113 | 0.001257 |
| 6 | -0.9986260361 | -0.6283428496 | 0.000495 |
| 7 | -0.9986264996 | -0.6283354442 | 0.000195 |
| 8 | -0.9986265695 | -0.6283325492 | 0.000077 |
| 9 | -0.9986265802 | -0.6283314141 | 0.000030 |
| 10 | -0.9986265819 | -0.6283309686 | 0.000012 |
| 11 | -0.9986265821 | -0.6283307937 | 0.000005 |
| 12 | -0.9986265822 | -0.6283307250 | 0.000002 |
| 13 | -0.9986265822 | -0.6283306981 | 0.000001 |
| 14 | -0.9986265822 | -0.6283306875 | 0.000000 |
| 15 | -0.9986265822 | -0.6283306834 | 0.000000 |
| 16 | -0.9986265822 | -0.6283306817 | 0.000000 |
----------------------------------------------------------
-------------------------------------------------
Summary
-------------------------------------------------
One-electron energy: -1.3816085694 au
One-electron a energy: -1.3816085694 au
One-electron b energy: 0.0000000000 au
Kinetic energy: 1.0086992887 au
Kinetic a energy: 1.0086992887 au
Kinetic b energy: 0.0000000000 au
Potential energy: -2.3903078580 au
Potential a energy: -2.3903078580 au
Potential b energy: 0.0000000000 au
-------------------------------------------------
Two-electron energy: 0.1905539106 au
Two-electron aa energy: 0.1905539106 au
Two-electron ab energy: 0.0000000000 au
Two-electron bb energy: 0.0000000000 au
Hartree energy: 0.8188845923 au
Hartree aa energy: 0.8188845923 au
Hartree ab energy: 0.0000000000 au
Hartree bb energy: 0.0000000000 au
Exchange energy: -0.6283306817 au
Exchange a energy: -0.6283306817 au
Exchange b energy: 0.0000000000 au
-------------------------------------------------
Electronic energy: -1.1910546588 au
Nuclear repulsion: 0.1924280766 au
UHF energy: -0.9986265822 au
-------------------------------------------------
UHF HOMO a energy: -13.105646 eV
UHF LUMO a energy: 6.595903 eV
UHF HOMOa-LUMOa gap: 19.701549 eV
-------------------------------------------------
UHF HOMO b energy: 0.000000 eV
UHF LUMO b energy: 0.687684 eV
UHF HOMOb-LUMOb gap : 0.000000 eV
-------------------------------------------------
S (exact) : 3.000000
S : 3.000000
<S**2> (exact) : 2.000000
<S**2> : 2.000000
-------------------------------------------------
Dipole moment (Debye)
X Y Z Tot.
0.000000 0.000000 -0.000001 0.000001
-------------------------------------------------
-----------------------------------------
UHF spin-up orbital coefficients
-----------------------------------------
1 2 3 4 5
1 0.69739685 -0.73502455 0.03121225 -0.08566148 -0.14283471
2 -0.00424409 0.00274938 0.17734692 -0.17834623 -0.06628762
3 -0.00460794 0.00330816 -1.85641951 1.92281880 0.36521819
4 -0.01274593 -0.00950835 1.29022755 -1.69400763 -0.13654734
5 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
6 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
7 0.00030493 -0.00016745 -0.03444281 0.01924976 0.44203342
8 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
9 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
10 -0.00022417 0.00164876 0.13140079 -0.06061232 -1.59786291
11 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
12 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
13 0.00272855 0.00242043 -0.07027521 0.04050651 0.95317642
14 0.00053005 -0.00046600 0.01581499 -0.01835016 -0.00063653
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
16 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
17 0.00053005 -0.00046600 0.01581499 -0.01835016 -0.00063653
18 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
19 0.00038717 -0.00054739 0.01978248 -0.01459023 -0.00634383
20 -0.00003209 -0.00092775 0.20598335 -0.19329930 -0.05588624
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
22 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
23 -0.00003209 -0.00092775 0.20598335 -0.19329930 -0.05588624
24 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
25 0.00100166 -0.00010827 0.18822309 -0.20929062 -0.02546841
26 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
27 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
28 0.00006108 -0.00025122 -0.02186298 0.01295946 0.28556930
29 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
31 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
32 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
33 0.00006108 -0.00025122 -0.02186298 0.01295946 0.28556930
34 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
35 0.00031124 -0.00041901 -0.05090788 0.02698824 0.64163209
36 0.69739644 0.73502500 0.03121220 0.08566148 -0.14283466
37 -0.00424408 -0.00274937 0.17734674 0.17834641 -0.06628770
38 -0.00460797 -0.00330816 -1.85641749 -1.92282074 0.36521882
39 -0.01274593 0.00950829 1.29022577 1.69400897 -0.13654782
40 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
41 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
42 -0.00030491 -0.00016740 0.03444277 0.01924969 -0.44203338
43 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
44 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
45 0.00022410 0.00164860 -0.13140067 -0.06061207 1.59786274
46 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
47 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
48 -0.00272846 0.00242056 0.07027514 0.04050636 -0.95317631
49 0.00053005 0.00046600 0.01581497 0.01835018 -0.00063653
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
51 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
52 0.00053005 0.00046600 0.01581497 0.01835018 -0.00063653
53 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
54 0.00038717 0.00054739 0.01978246 0.01459025 -0.00634384
55 -0.00003209 0.00092775 0.20598315 0.19329951 -0.05588631
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
58 -0.00003209 0.00092775 0.20598315 0.19329951 -0.05588631
59 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
60 0.00100167 0.00010827 0.18822287 0.20929082 -0.02546848
61 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
62 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
63 -0.00006107 -0.00025119 0.02186295 0.01295941 -0.28556927
64 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
66 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
67 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
68 -0.00006107 -0.00025119 0.02186295 0.01295941 -0.28556927
69 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
70 -0.00031121 -0.00041895 0.05090783 0.02698813 -0.64163202
6 7 8 9 10
1 0.00000000 0.00000000 0.00000000 0.00000000 0.09902013
2 0.00000000 0.00000000 0.00000000 0.00000000 0.10935787
3 0.00000000 0.00000000 0.00000000 0.00000000 -0.74959298
4 0.00000000 0.00000000 0.00000000 0.00000000 0.66979934
5 -0.52756034 -0.04751347 0.05744320 0.49729765 0.00000000
6 -0.04751347 0.52756034 0.49729765 -0.05744320 0.00000000
7 0.00000000 0.00000000 0.00000000 0.00000000 0.51895624
8 1.90600340 0.17165966 -0.20715176 -1.79335568 0.00000000
9 0.17165966 -1.90600340 -1.79335568 0.20715176 0.00000000
10 0.00000000 0.00000000 0.00000000 0.00000000 -1.86678751
11 -1.04960926 -0.09453056 0.12180809 1.05451783 0.00000000
12 -0.09453056 1.04960926 1.05451783 -0.12180809 0.00000000
13 0.00000000 0.00000000 0.00000000 0.00000000 1.19688518
14 0.00000000 0.00000000 0.00000000 0.00000000 0.00051682
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
16 0.00186238 0.00016773 0.00021972 0.00190216 0.00000000
17 0.00000000 0.00000000 0.00000000 0.00000000 0.00051682
18 0.00016773 -0.00186238 0.00190216 -0.00021972 0.00000000
19 0.00000000 0.00000000 0.00000000 0.00000000 0.01136035
20 0.00000000 0.00000000 0.00000000 0.00000000 0.09406345
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
22 -0.00858565 -0.00077325 -0.00101496 -0.00878676 0.00000000
23 0.00000000 0.00000000 0.00000000 0.00000000 0.09406345
24 -0.00077325 0.00858565 -0.00878676 0.00101496 0.00000000
25 0.00000000 0.00000000 0.00000000 0.00000000 0.03630661
26 -0.76861156 -0.06922317 0.08347064 0.72262258 0.00000000
27 -0.03095754 0.34373354 0.32316664 -0.03732920 0.00000000
28 0.00000000 0.00000000 0.00000000 0.00000000 0.33664626
29 -0.34373354 -0.03095754 0.03732920 0.32316664 0.00000000
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
31 -0.34455932 -0.03103192 0.03723250 0.32232946 0.00000000
32 -0.06922317 0.76861156 0.72262258 -0.08347064 0.00000000
33 0.00000000 0.00000000 0.00000000 0.00000000 0.33664626
34 -0.03103192 0.34455932 0.32232946 -0.03723250 0.00000000
35 0.00000000 0.00000000 0.00000000 0.00000000 0.74873577
36 0.00000000 0.00000000 0.00000000 0.00000000 -0.09902008
37 0.00000000 0.00000000 0.00000000 0.00000000 -0.10935782
38 0.00000000 0.00000000 0.00000000 0.00000000 0.74959267
39 0.00000000 0.00000000 0.00000000 0.00000000 -0.66979927
40 -0.52756006 -0.04751344 -0.05744323 -0.49729796 0.00000000
41 -0.04751344 0.52756006 -0.49729796 0.05744323 0.00000000
42 0.00000000 0.00000000 0.00000000 0.00000000 0.51895631
43 1.90600240 0.17165957 0.20715189 1.79335680 0.00000000
44 0.17165957 -1.90600240 1.79335680 -0.20715189 0.00000000
45 0.00000000 0.00000000 0.00000000 0.00000000 -1.86678774
46 -1.04960866 -0.09453051 -0.12180816 -1.05451843 0.00000000
47 -0.09453051 1.04960866 -1.05451843 0.12180816 0.00000000
48 0.00000000 0.00000000 0.00000000 0.00000000 1.19688530
49 0.00000000 0.00000000 0.00000000 0.00000000 -0.00051682
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
51 -0.00186238 -0.00016773 0.00021972 0.00190216 0.00000000
52 0.00000000 0.00000000 0.00000000 0.00000000 -0.00051682
53 -0.00016773 0.00186238 0.00190216 -0.00021972 0.00000000
54 0.00000000 0.00000000 0.00000000 0.00000000 -0.01136035
55 0.00000000 0.00000000 0.00000000 0.00000000 -0.09406340
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 0.00858566 0.00077325 -0.00101496 -0.00878675 0.00000000
58 0.00000000 0.00000000 0.00000000 0.00000000 -0.09406340
59 0.00077325 -0.00858566 -0.00878675 0.00101496 0.00000000
60 0.00000000 0.00000000 0.00000000 0.00000000 -0.03630658
61 -0.76861116 -0.06922314 -0.08347069 -0.72262303 0.00000000
62 -0.03095753 0.34373336 -0.32316684 0.03732923 0.00000000
63 0.00000000 0.00000000 0.00000000 0.00000000 0.33664630
64 -0.34373336 -0.03095753 -0.03732923 -0.32316684 0.00000000
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
66 -0.34455914 -0.03103190 -0.03723252 -0.32232966 0.00000000
67 -0.06922314 0.76861116 -0.72262303 0.08347069 0.00000000
68 0.00000000 0.00000000 0.00000000 0.00000000 0.33664630
69 -0.03103190 0.34455914 -0.32232966 0.03723252 0.00000000
70 0.00000000 0.00000000 0.00000000 0.00000000 0.74873586
11 12 13 14 15
1 2.04529709 2.05409985 0.00000000 0.00000000 0.19190975
2 0.90229393 0.95825095 0.00000000 0.00000000 0.10830604
3 -4.75126978 -4.87273784 0.00000000 0.00000000 -0.49596128
4 0.42872962 0.65929478 0.00000000 0.00000000 0.02768518
5 0.00000000 0.00000000 1.55583506 -0.10712240 0.00000000
6 0.00000000 0.00000000 0.10712240 1.55583506 0.00000000
7 0.00880698 -0.01985640 0.00000000 0.00000000 1.35089179
8 0.00000000 0.00000000 -5.90240498 0.40639254 0.00000000
9 0.00000000 0.00000000 -0.40639254 -5.90240498 0.00000000
10 -0.01863008 0.06361441 0.00000000 0.00000000 -5.15751081
11 0.00000000 0.00000000 1.09224410 -0.07520322 0.00000000
12 0.00000000 0.00000000 0.07520322 1.09224410 0.00000000
13 0.04887811 0.01459309 0.00000000 0.00000000 0.91104232
14 0.03865002 0.04654914 0.00000000 0.00000000 0.02232004
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
16 0.00000000 0.00000000 -0.01376390 0.00094767 0.00000000
17 0.03865002 0.04654914 0.00000000 0.00000000 0.02232004
18 0.00000000 0.00000000 -0.00094767 -0.01376390 0.00000000
19 0.05282048 0.03350061 0.00000000 0.00000000 -0.03272406
20 0.70913095 0.66765160 0.00000000 0.00000000 -0.05717363
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
22 0.00000000 0.00000000 0.08855891 -0.00609746 0.00000000
23 0.70913095 0.66765160 0.00000000 0.00000000 -0.05717363
24 0.00000000 0.00000000 0.00609746 0.08855891 0.00000000
25 0.63380158 0.73867229 0.00000000 0.00000000 0.31232549
26 0.00000000 0.00000000 2.30086251 -0.15841904 0.00000000
27 0.00000000 0.00000000 0.07084715 1.02897699 0.00000000
28 0.00765980 -0.01610276 0.00000000 0.00000000 0.88935440
29 0.00000000 0.00000000 1.02897699 -0.07084715 0.00000000
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
31 0.00000000 0.00000000 1.03096931 -0.07098433 0.00000000
32 0.00000000 0.00000000 0.15841904 2.30086251 0.00000000
33 0.00765980 -0.01610276 0.00000000 0.00000000 0.88935440
34 0.00000000 0.00000000 0.07098433 1.03096931 0.00000000
35 0.01094150 -0.02964977 0.00000000 0.00000000 1.99648553
36 2.04529647 -2.05410047 0.00000000 0.00000000 0.19190982
37 0.90229364 -0.95825121 0.00000000 0.00000000 0.10830599
38 -4.75126834 4.87273929 0.00000000 0.00000000 -0.49596123
39 0.42872944 -0.65929491 0.00000000 0.00000000 0.02768500
40 0.00000000 0.00000000 1.55583419 -0.10712234 0.00000000
41 0.00000000 0.00000000 0.10712234 1.55583419 0.00000000
42 -0.00880702 -0.01985638 0.00000000 0.00000000 -1.35089091
43 0.00000000 0.00000000 -5.90240167 0.40639231 0.00000000
44 0.00000000 0.00000000 -0.40639231 -5.90240167 0.00000000
45 0.01863018 0.06361436 0.00000000 0.00000000 5.15750748
46 0.00000000 0.00000000 1.09224345 -0.07520317 0.00000000
47 0.00000000 0.00000000 0.07520317 1.09224345 0.00000000
48 -0.04887816 0.01459312 0.00000000 0.00000000 -0.91104157
49 0.03865001 -0.04654915 0.00000000 0.00000000 0.02232006
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
51 0.00000000 0.00000000 0.01376391 -0.00094767 0.00000000
52 0.03865001 -0.04654915 0.00000000 0.00000000 0.02232006
53 0.00000000 0.00000000 0.00094767 0.01376391 0.00000000
54 0.05282048 -0.03350062 0.00000000 0.00000000 -0.03272408
55 0.70913075 -0.66765182 0.00000000 0.00000000 -0.05717370
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 0.00000000 0.00000000 -0.08855892 0.00609746 0.00000000
58 0.70913075 -0.66765182 0.00000000 0.00000000 -0.05717370
59 0.00000000 0.00000000 -0.00609746 -0.08855892 0.00000000
60 0.63380137 -0.73867248 0.00000000 0.00000000 0.31232564
61 0.00000000 0.00000000 2.30086122 -0.15841896 0.00000000
62 0.00000000 0.00000000 0.07084711 1.02897642 0.00000000
63 -0.00765982 -0.01610275 0.00000000 0.00000000 -0.88935381
64 0.00000000 0.00000000 1.02897642 -0.07084711 0.00000000
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
66 0.00000000 0.00000000 1.03096874 -0.07098429 0.00000000
67 0.00000000 0.00000000 0.15841896 2.30086122 0.00000000
68 -0.00765982 -0.01610275 0.00000000 0.00000000 -0.88935381
69 0.00000000 0.00000000 0.07098429 1.03096874 0.00000000
70 -0.01094155 -0.02964975 0.00000000 0.00000000 -1.99648424
16 17 18 19 20
1 0.00000000 0.00000000 -0.15392430 0.00000000 0.00000000
2 0.00000000 0.00000000 0.12711283 0.00000000 0.00000000
3 0.00000000 0.00000000 -0.00879701 0.00000000 0.00000000
4 0.00000000 0.00000000 0.26985450 0.00000000 0.00000000
5 -1.57148175 -0.27337845 0.00000000 -0.18435488 -0.02974472
6 0.27337845 -1.57148175 0.00000000 -0.02974472 0.18435488
7 0.00000000 0.00000000 1.52061869 0.00000000 0.00000000
8 5.97142186 1.03880178 0.00000000 0.71187530 0.11485744
9 -1.03880178 5.97142186 0.00000000 0.11485744 -0.71187530
10 0.00000000 0.00000000 -5.74690954 0.00000000 0.00000000
11 -1.17119442 -0.20374358 0.00000000 -0.15706010 -0.02534084
12 0.20374358 -1.17119442 0.00000000 -0.02534084 0.15706010
13 0.00000000 0.00000000 1.23157461 0.00000000 0.00000000
14 0.00000000 0.00000000 -0.03781258 0.00000000 0.00000000
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
16 -0.01745200 -0.00303599 0.00000000 -0.10246976 -0.01653297
17 0.00000000 0.00000000 -0.03781258 0.00000000 0.00000000
18 0.00303599 -0.01745200 0.00000000 -0.01653297 0.10246976
19 0.00000000 0.00000000 0.04664971 0.00000000 0.00000000
20 0.00000000 0.00000000 0.15577392 0.00000000 0.00000000
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
22 0.11613929 0.02020385 0.00000000 0.74741396 0.12059142
23 0.00000000 0.00000000 0.15577392 0.00000000 0.00000000
24 -0.02020385 0.11613929 0.00000000 0.12059142 -0.74741396
25 0.00000000 0.00000000 -0.42529843 0.00000000 0.00000000
26 -2.32110208 -0.40378406 0.00000000 -0.26917435 -0.04342991
27 0.18057772 -1.03802841 0.00000000 -0.01942244 0.12037843
28 0.00000000 0.00000000 1.00703605 0.00000000 0.00000000
29 -1.03802841 -0.18057772 0.00000000 -0.12037843 -0.01942244
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
31 -1.03589751 -0.18020703 0.00000000 -0.12004751 -0.01936905
32 0.40378406 -2.32110208 0.00000000 -0.04342991 0.26917435
33 0.00000000 0.00000000 1.00703605 0.00000000 0.00000000
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31 0.65450928 0.00000000 0.00000000 0.00000000 0.00000000
32 3.34650918 0.00000000 0.00000000 0.00000000 0.00000000
33 0.00000000 -1.67921318 -1.63658913 0.03159320 -0.03466859
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35 0.00000000 -3.78246199 -3.63612214 0.04150891 -0.04621373
36 0.00000000 1.90809354 1.42550553 -54.10045191 54.50557465
37 0.00000000 -0.36627482 -0.28177183 26.28156306 -26.32377660
38 0.00000000 -1.35874997 -0.91881043 31.75712447 -32.34656245
39 0.00000000 -0.38781047 -0.37821655 15.28714367 -15.19675562
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51 -0.00536626 0.00000000 0.00000000 0.00000000 0.00000000
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53 -0.01229948 0.00000000 0.00000000 0.00000000 0.00000000
54 0.00000000 -0.15793591 -0.11506258 -3.48465682 3.54791591
55 0.00000000 0.10656694 0.07323894 -3.22210394 3.36121785
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 0.00460395 0.00000000 0.00000000 0.00000000 0.00000000
58 0.00000000 0.10656694 0.07323894 -3.22210394 3.36121785
59 0.01055226 0.00000000 0.00000000 0.00000000 0.00000000
60 0.00000000 0.19165039 0.12297375 -3.28512589 3.29655958
61 -1.46008590 0.00000000 0.00000000 0.00000000 0.00000000
62 -1.49660888 0.00000000 0.00000000 0.00000000 0.00000000
63 0.00000000 -1.67920581 1.63659682 -0.03159321 -0.03466858
64 -0.65297026 0.00000000 0.00000000 0.00000000 0.00000000
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66 -0.65451123 0.00000000 0.00000000 0.00000000 0.00000000
67 -3.34651920 0.00000000 0.00000000 0.00000000 0.00000000
68 0.00000000 -1.67920581 1.63659682 -0.03159321 -0.03466858
69 -1.50014077 0.00000000 0.00000000 0.00000000 0.00000000
70 0.00000000 -3.78244560 3.63613945 -0.04150892 -0.04621372
-----------------------------------------
UHF spin-down orbital coefficients
-----------------------------------------
1 2 3 4 5
1 -0.49388020 0.55021775 -0.02008971 -0.02359539 -0.12849755
2 -0.01204878 0.01824112 -0.28013341 0.26269130 -0.01132379
3 0.51278804 -0.60113649 2.24387519 -2.19943292 -0.04697810
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12 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
13 0.01158600 -0.00078661 0.22041461 -0.00699423 0.96013853
14 -0.00559410 0.00696142 -0.01730166 0.01941777 0.00258019
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16 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
17 -0.00559410 0.00696142 -0.01730166 0.01941777 0.00258019
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19 -0.00654258 0.00586802 -0.02289726 0.01527175 -0.00235330
20 -0.05356686 0.05836945 -0.25863275 0.22663138 -0.00843110
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25 -0.04978521 0.06258762 -0.23245858 0.24502592 0.01782758
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27 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
28 0.00365782 -0.00120911 0.06811987 -0.00718876 0.30374411
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30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
31 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
32 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
33 0.00365782 -0.00120911 0.06811987 -0.00718876 0.30374411
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36 -0.49387982 -0.55021807 -0.02008983 0.02359522 -0.12849764
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55 -0.05356682 -0.05836950 -0.25863163 -0.22663268 -0.00843109
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70 -0.00854146 -0.00225849 -0.15517587 -0.01384160 -0.68180691
6 7 8 9 10
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2 0.00000000 0.00000000 0.00000000 0.00000000 -0.11444533
3 0.00000000 0.00000000 0.00000000 0.00000000 0.73720937
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5 -0.41879551 0.39365717 -0.11735472 -0.53420515 0.00000000
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8 1.52588018 -1.43428870 0.42732185 1.94519265 0.00000000
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31 -0.27409625 0.25764353 -0.07627220 -0.34719527 0.00000000
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34 -0.25764353 -0.27409625 -0.34719527 0.07627220 0.00000000
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36 0.00000000 0.00000000 0.00000000 0.00000000 0.11009491
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43 1.52587950 -1.43428806 -0.42732208 -1.94519370 0.00000000
44 1.43428806 1.52587950 -1.94519370 0.42732208 0.00000000
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51 -0.00143339 0.00134735 -0.00043190 -0.00196604 0.00000000
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53 -0.00134735 -0.00143339 -0.00196604 0.00043190 0.00000000
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69 -0.25764341 -0.27409613 0.34719546 -0.07627224 0.00000000
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11 12 13 14 15
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2 0.88032304 0.94254919 0.00000000 0.00000000 -0.11086529
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63 -0.01245415 -0.02432706 0.00000000 0.00000000 0.89297221
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70 -0.02177332 -0.04791764 0.00000000 0.00000000 2.00449899
16 17 18 19 20
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70 2.24408643 0.00000000 0.00000000 0.00000000 0.00000000
21 22 23 24 25
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67 3.35721815 0.00000000 0.00000000 0.00000000 0.00000000
68 0.00000000 -1.64742568 -1.62070547 -0.03161475 -0.03463946
69 1.50491634 0.00000000 0.00000000 0.00000000 0.00000000
70 0.00000000 -3.70930699 -3.60038043 -0.04155814 -0.04615120
---------------------------------------
UHF spin-up orbital energies
---------------------------------------
1
1 -0.51887714
2 -0.48162360
3 0.24239497
4 0.25949584
5 0.39411508
6 0.44960482
7 0.44960482
8 0.50792553
9 0.50792553
10 0.67206354
11 1.07892702
12 1.16720843
13 1.79315211
14 1.79315211
15 1.82177530
16 1.85464025
17 1.85464025
18 1.85854511
19 2.06017979
20 2.06017979
21 2.06328568
22 2.06760176
23 2.06760176
24 2.06938658
25 2.06938658
26 2.08866301
27 2.08866301
28 2.31001753
29 3.04555770
30 3.09781877
31 4.41151868
32 4.41151868
33 4.45814682
34 4.45814682
35 4.51626941
36 4.52040394
37 6.05575976
38 6.05575976
39 6.05577805
40 6.05577805
41 6.05588390
42 6.05588390
43 6.05588432
44 6.05588432
45 6.05593009
46 6.05593009
47 6.05619506
48 6.05619506
49 6.06022265
50 6.06770422
51 8.10085513
52 8.11479800
53 8.11479800
54 8.12158388
55 8.12158388
56 8.12264426
57 8.12264426
58 8.13143525
59 8.13143525
60 8.20991556
61 9.63050728
62 9.66397081
63 9.69317036
64 9.69317036
65 9.71351961
66 9.71351961
67 9.74315694
68 9.75609641
69 22.42528470
70 22.58473524
---------------------------------------
UHF spin-down orbital energies
---------------------------------------
1
1 0.02527191
2 0.07973028
3 0.35604272
4 0.36249269
5 0.46885457
6 0.51513147
7 0.51513147
8 0.57566259
9 0.57566259
10 0.73915650
11 1.17730579
12 1.26178822
13 1.86359325
14 1.86359325
15 1.89178046
16 1.91837424
17 1.92214419
18 1.92214419
19 2.10563561
20 2.10563561
21 2.11174293
22 2.11258826
23 2.11258826
24 2.11433656
25 2.11433656
26 2.13388774
27 2.13388774
28 2.35805772
29 3.12254571
30 3.17193964
31 4.46040003
32 4.46040003
33 4.50614143
34 4.50614143
35 4.56381400
36 4.56709765
37 6.08762014
38 6.08762014
39 6.08763163
40 6.08763163
41 6.08774630
42 6.08774630
43 6.08774664
44 6.08774664
45 6.08780989
46 6.08780989
47 6.08803259
48 6.08803259
49 6.09211630
50 6.09947100
51 8.14551621
52 8.15928341
53 8.15928341
54 8.16598897
55 8.16598897
56 8.16703579
57 8.16703579
58 8.17574663
59 8.17574663
60 8.25374280
61 9.69235726
62 9.72502778
63 9.73657819
64 9.73657819
65 9.75668759
66 9.75668759
67 9.78685768
68 9.79938450
69 22.43741899
70 22.59694870
Total CPU time for UHF = 1.291 seconds
AO to MO transformation... Please be patient
Total CPU time for AO to MO transformation = 14.812 seconds
************************************************
| One-shot G0W0 calculation |
| *** Unrestricted version *** |
************************************************
Tamm-Dancoff approximation activated!
-------------------------------------------------------------
RPA@UHF calculation: spin-conserved manifold
-------------------------------------------------------------
| State | Excitation energy (au) | Excitation energy (eV) |
-------------------------------------------------------------
| 1 | 0.742617 | 20.207643 |
| 2 | 0.750816 | 20.430753 |
| 3 | 0.799249 | 21.748672 |
| 4 | 0.806111 | 21.935404 |
| 5 | 0.901772 | 24.538468 |
| 6 | 0.948995 | 25.823476 |
| 7 | 0.951444 | 25.890121 |
| 8 | 0.951444 | 25.890121 |
| 9 | 0.977770 | 26.606471 |
| 10 | 0.977770 | 26.606471 |
| 11 | 1.050083 | 28.574226 |
| 12 | 1.050083 | 28.574226 |
| 13 | 1.064447 | 28.965065 |
| 14 | 1.064447 | 28.965065 |
| 15 | 1.193526 | 32.477488 |
| 16 | 1.222185 | 33.257338 |
| 17 | 1.591254 | 43.300222 |
| 18 | 1.615784 | 43.967731 |
| 19 | 1.709162 | 46.508656 |
| 20 | 1.733846 | 47.180365 |
-------------------------------------------------------------
*** Quasiparticle energies obtained by linearization ***
--------------------------------------------------------------------------------------------------------------------------------
Unrestricted one-shot G0W0 calculation (eV)
--------------------------------------------------------------------------------------------------------------------------------
| | e_HF | Sig_c | Z | e_QP |
| #| up dw | up dw | up dw | up dw |
--------------------------------------------------------------------------------------------------------------------------------
| 1| -14.119366 0.687684| 0.052980 -0.766679| 0.963654 0.982245| -14.068312 -0.065383|
| 2| -13.105646 2.169571| 0.010062 -0.828859| 0.964252 0.980567| -13.095943 1.356820|
| 3| 6.595903 9.688416| -0.167982 -0.939005| 0.993633 0.971194| 6.428991 8.776460|
| 4| 7.061241 9.863928| -0.135860 -0.976926| 0.994896 0.969786| 6.926075 8.916519|
| 5| 10.724418 12.758183| -0.314575 -0.661492| 0.989347 0.975976| 10.413194 12.112583|
| 6| 12.234370 14.017441| -0.286553 -0.560279| 0.990634 0.979578| 11.950501 13.468605|
| 7| 12.234370 14.017441| -0.286553 -0.560279| 0.990634 0.979578| 11.950501 13.468605|
| 8| 13.821358 15.664577| -0.320900 -0.620671| 0.989556 0.975926| 13.503809 15.058848|
| 9| 13.821358 15.664577| -0.320900 -0.620671| 0.989556 0.975926| 13.503809 15.058848|
| 10| 18.287781 20.113473| -0.431595 -0.805446| 0.984769 0.947705| 17.862759 19.350147|
| 11| 29.359100 32.036122| 0.367311 3.366408| 0.299765 0.069556| 29.469206 32.270276|
| 12| 31.761359 34.335006| -0.653512 -0.668743| 0.810876 0.294769| 31.231442 34.137881|
| 13| 48.794154 50.710955| -0.777635 -0.957340| 0.932742 0.919561| 48.068821 49.830623|
| 14| 48.794154 50.710955| -0.777635 -0.957340| 0.932742 0.919561| 48.068821 49.830623|
| 15| 49.573031 51.477968| -0.844812 -0.908735| 0.761147 0.855051| 48.930005 50.700953|
| 16| 50.467332 52.201622| -0.907381 -1.678858| 0.938680 0.317396| 49.615591 51.668759|
| 17| 50.467332 52.304208| -0.907381 -1.105145| 0.938680 0.923483| 49.615591 51.283626|
| 18| 50.573588 52.304208| -2.045926 -1.105145| 0.152211 0.923483| 50.262175 51.283626|
| 19| 56.060347 57.297263| -0.599273 -0.643194| 0.754843 0.907572| 55.607990 56.713519|
| 20| 56.060347 57.297263| -0.599273 -0.643194| 0.754843 0.907572| 55.607990 56.713519|
| 21| 56.144863 57.463452| -0.559073 -0.697048| 0.816389 0.607336| 55.688442 57.040109|
| 22| 56.262310 57.486455| -0.571142 -0.671450| 0.955000 0.950182| 55.716869 56.848454|
| 23| 56.262310 57.486455| -0.571142 -0.671450| 0.955000 0.950182| 55.716869 56.848454|
| 24| 56.310877 57.534028| -0.565750 -0.665520| 0.954341 0.949445| 55.770958 56.902154|
| 25| 56.310877 57.534028| -0.565750 -0.665520| 0.954341 0.949445| 55.770958 56.902154|
| 26| 56.835416 58.066043| -0.547523 -0.642966| 0.930368 0.921129| 56.326018 57.473788|
| 27| 56.835416 58.066043| -0.547523 -0.642966| 0.930368 0.921129| 56.326018 57.473788|
| 28| 62.858779 64.166019| -1.137236 -1.153862| 0.648949 0.596874| 62.120771 63.477308|
| 29| 82.873846 84.968797| 0.542948 0.251064| 0.259597 0.316391| 83.014794 85.048231|
| 30| 84.295942 86.312874| 0.353153 -0.031157| 0.534175 0.437606| 84.484588 86.299240|
| 31| 120.043538 121.373667| -0.659357 -0.745255| 0.770897 0.823861| 119.535241 120.759681|
| 32| 120.043538 121.373667| -0.659357 -0.745255| 0.770897 0.823861| 119.535241 120.759681|
| 33| 121.312354 122.618354| -0.753123 -0.793016| 0.732056 0.853436| 120.761026 121.941566|
| 34| 121.312354 122.618354| -0.753123 -0.793016| 0.732056 0.853436| 120.761026 121.941566|
| 35| 122.893950 124.187705| -0.568046 -0.604810| 0.911462 0.848671| 122.376198 123.674420|
| 36| 123.006457 124.277057| -0.571406 -0.603488| 0.906202 0.877222| 122.488647 123.747664|
| 37| 164.785617 165.652582| -0.769443 -0.808056| 0.959760 0.957604| 164.047136 164.878784|
| 38| 164.785617 165.652582| -0.769443 -0.808056| 0.959760 0.957604| 164.047136 164.878784|
| 39| 164.786114 165.652894| -0.769650 -0.808245| 0.959760 0.957607| 164.047435 164.878912|
| 40| 164.786114 165.652894| -0.769650 -0.808245| 0.959760 0.957607| 164.047435 164.878912|
| 41| 164.788994 165.656015| -0.770651 -0.809442| 0.960021 0.957875| 164.049153 164.880671|
| 42| 164.788994 165.656015| -0.770651 -0.809442| 0.960021 0.957875| 164.049153 164.880671|
| 43| 164.789006 165.656024| -0.770647 -0.809437| 0.960020 0.957874| 164.049169 164.880685|
| 44| 164.789006 165.656024| -0.770647 -0.809437| 0.960020 0.957874| 164.049169 164.880685|
| 45| 164.790251 165.657745| -0.761741 -0.802107| 0.927554 0.946865| 164.083696 164.898257|
| 46| 164.790251 165.657745| -0.761741 -0.802107| 0.927554 0.946865| 164.083696 164.898257|
| 47| 164.797461 165.663805| -0.762248 -0.800221| 0.958277 0.955924| 164.067017 164.898854|
| 48| 164.797461 165.663805| -0.762248 -0.800221| 0.958277 0.955924| 164.067017 164.898854|
| 49| 164.907058 165.774928| -0.755320 -0.790452| 0.954021 0.953153| 164.186467 165.021507|
| 50| 165.110642 165.975060| -0.768111 -0.802911| 0.952704 0.952276| 164.378860 165.210468|
| 51| 220.435496 221.650786| -2.026564 -2.107868| 0.863874 0.850155| 218.684801 219.858771|
| 52| 220.814901 222.025411| -2.149469 -2.243430| 0.851002 0.853953| 218.985698 220.109626|
| 53| 220.814901 222.025411| -2.149469 -2.243430| 0.851002 0.853953| 218.985698 220.109626|
| 54| 220.999554 222.207878| -2.219923 -2.315266| 0.867358 0.860576| 219.074085 220.215416|
| 55| 220.999554 222.207878| -2.219923 -2.315266| 0.867358 0.860576| 219.074085 220.215416|
| 56| 221.028408 222.236363| -2.223750 -2.319257| 0.866871 0.860055| 219.100704 220.241674|
| 57| 221.028408 222.236363| -2.223750 -2.319257| 0.866871 0.860055| 219.100704 220.241674|
| 58| 221.267623 222.473398| -2.201962 -2.296775| 0.863684 0.855995| 219.365824 220.507369|
| 59| 221.267623 222.473398| -2.201962 -2.296775| 0.863684 0.855995| 219.365824 220.507369|
| 60| 223.403181 224.595781| -2.403716 -2.488545| 0.784111 0.722390| 221.518401 222.798081|
| 61| 262.059451 263.742475| -2.551722 -2.727079| 0.775227 0.821341| 260.081288 261.502614|
| 62| 262.970040 264.631485| -2.825240 -3.071605| 0.768615 0.573615| 260.798519 262.869566|
| 63| 263.764600 264.945788| -1.689528 -1.749694| 0.914185 0.909249| 262.220060 263.354880|
| 64| 263.764600 264.945788| -1.689528 -1.749694| 0.914185 0.909249| 262.220060 263.354880|
| 65| 264.318332 265.492992| -1.702856 -1.760118| 0.832389 0.811452| 262.900893 264.064740|
| 66| 264.318332 265.492992| -1.702856 -1.760118| 0.832389 0.811452| 262.900893 264.064740|
| 67| 265.124804 266.313962| -1.719835 -1.825652| 0.884153 0.878811| 263.604207 264.709558|
| 68| 265.476905 266.654834| -1.767165 -1.854121| 0.877613 0.874470| 263.926018 265.033461|
| 69| 610.223079 610.553269| -0.930027 -0.933614| 0.968667 0.968430| 609.322193 609.649129|
| 70| 614.561949 614.894294| -1.099077 -1.104102| 0.956261 0.955873| 613.510944 613.838912|
--------------------------------------------------------------------------------------------------------------------------------
UG0W0 HOMO energy: 0.000000 eV
UG0W0 LUMO energy: -0.065383 eV
UG0W0 HOMO-LUMO gap : -0.065383 eV
--------------------------------------------------------------------------------------------------------------------------------
RPA@UG0W0 total energy : -1.027067 au
RPA@UG0W0 correlation energy: -0.028441 au
GM@UG0W0 total energy : -1.053072 au
GM@UG0W0 correlation energy: -0.054445 au
--------------------------------------------------------------------------------------------------------------------------------
-------------------------------------------------------------
BSE@UGW calculation: spin-flip manifold
-------------------------------------------------------------
| State | Excitation energy (au) | Excitation energy (eV) |
-------------------------------------------------------------
| 1 | 0.020439 | 0.556168 |
| 2 | 0.024233 | 0.659427 |
| 3 | 0.329964 | 8.978782 |
| 4 | 0.334757 | 9.109194 |
| 5 | 0.456848 | 12.431474 |
| 6 | 0.458933 | 12.488207 |
| 7 | 0.582333 | 15.846075 |
| 8 | 0.590672 | 16.073004 |
| 9 | 0.590672 | 16.073004 |
| 10 | 0.598061 | 16.274060 |
| 11 | 0.598061 | 16.274060 |
| 12 | 0.606382 | 16.500495 |
| 13 | 0.654867 | 17.819847 |
| 14 | 0.656848 | 17.873746 |
| 15 | 0.839799 | 22.852106 |
| 16 | 0.839799 | 22.852106 |
| 17 | 0.848534 | 23.089776 |
| 18 | 0.848534 | 23.089776 |
| 19 | 0.917688 | 24.971558 |
| 20 | 0.946693 | 25.760816 |
-------------------------------------------------------------
-------------------------------------------------------------
Excitation n. 1: 0.556168 eV f = 0.0000 <S**2> = 0.0042
-------------------------------------------------------------
1A -> 2B = -0.556799
1A -> 4B = 0.261407
2A -> 1B = -0.728935
2A -> 3B = 0.282150
-------------------------------------------------------------
Excitation n. 2: 0.659427 eV f = 0.0000 <S**2> = 1.9966
-------------------------------------------------------------
1A -> 1B = -0.655346
1A -> 3B = 0.265673
2A -> 2B = -0.638120
2A -> 4B = 0.287095
-------------------------------------------------------------
Excitation n. 3: 8.978782 eV f = 0.0000 <S**2> = 0.2070
-------------------------------------------------------------
1A -> 1B = -0.716081
1A -> 5B = 0.158918
2A -> 2B = 0.671986
-------------------------------------------------------------
Excitation n. 4: 9.109194 eV f = 0.0000 <S**2> = 0.2314
-------------------------------------------------------------
1A -> 2B = -0.704061
1A -> 4B = 0.165532
2A -> 1B = 0.658920
2A -> 3B = 0.111388
2A -> 5B = -0.166977
-------------------------------------------------------------
Excitation n. 5: 12.431474 eV f = 0.0000 <S**2> = 1.0020
-------------------------------------------------------------
1A -> 1B = -0.225726
1A -> 3B = -0.592730
2A -> 2B = -0.334104
2A -> 4B = -0.680809
-------------------------------------------------------------
Excitation n. 6: 12.488207 eV f = 0.0000 <S**2> = 0.9715
-------------------------------------------------------------
1A -> 2B = 0.391617
1A -> 4B = 0.542747
2A -> 1B = 0.176421
2A -> 3B = 0.704454
-------------------------------------------------------------
Excitation n. 7: 15.846075 eV f = 0.0000 <S**2> = 0.9253
-------------------------------------------------------------
1A -> 2B = -0.175113
1A -> 4B = 0.122113
1A -> 10B = 0.308250
2A -> 3B = -0.126078
2A -> 5B = 0.914943
-------------------------------------------------------------
Excitation n. 8: 16.073004 eV f = 0.0000 <S**2> = 1.0000
-------------------------------------------------------------
1A -> 8B = -0.559967
2A -> 6B = 0.602709
2A -> 7B = 0.557824
-------------------------------------------------------------
Excitation n. 9: 16.073004 eV f = 0.0000 <S**2> = 1.0000
-------------------------------------------------------------
1A -> 9B = -0.559967
2A -> 6B = 0.557824
2A -> 7B = -0.602709
-------------------------------------------------------------
Excitation n. 10: 16.274060 eV f = 0.0000 <S**2> = 1.0000
-------------------------------------------------------------
1A -> 6B = -0.505122
1A -> 7B = -0.532731
2A -> 8B = 0.659929
2A -> 9B = -0.141977
-------------------------------------------------------------
Excitation n. 11: 16.274060 eV f = 0.0000 <S**2> = 1.0000
-------------------------------------------------------------
1A -> 6B = 0.532731
1A -> 7B = -0.505122
2A -> 8B = -0.141977
2A -> 9B = -0.659929
-------------------------------------------------------------
Excitation n. 12: 16.500495 eV f = 0.0000 <S**2> = 0.9237
-------------------------------------------------------------
1A -> 3B = 0.167309
1A -> 5B = -0.891425
2A -> 2B = 0.158759
2A -> 4B = -0.119287
2A -> 10B = -0.360999
-------------------------------------------------------------
Excitation n. 13: 17.819847 eV f = 0.0000 <S**2> = 0.8885
-------------------------------------------------------------
1A -> 3B = 0.733864
1A -> 5B = 0.196362
2A -> 4B = -0.643897
-------------------------------------------------------------
Excitation n. 14: 17.873746 eV f = 0.0000 <S**2> = 0.8866
-------------------------------------------------------------
1A -> 4B = -0.759149
2A -> 3B = 0.620116
2A -> 5B = 0.167037
-------------------------------------------------------------
Excitation n. 15: 22.852106 eV f = 0.0000 <S**2> = 1.0000
-------------------------------------------------------------
1A -> 6B = -0.606609
1A -> 7B = -0.301597
2A -> 8B = -0.728251
2A -> 9B = -0.101654
-------------------------------------------------------------
Excitation n. 16: 22.852106 eV f = 0.0000 <S**2> = 1.0000
-------------------------------------------------------------
1A -> 6B = -0.301597
1A -> 7B = 0.606609
2A -> 8B = 0.101654
2A -> 9B = -0.728251
-------------------------------------------------------------
Excitation n. 17: 23.089776 eV f = 0.0000 <S**2> = 1.0000
-------------------------------------------------------------
1A -> 8B = 0.820477
2A -> 6B = 0.448336
2A -> 7B = 0.349901
-------------------------------------------------------------
Excitation n. 18: 23.089776 eV f = 0.0000 <S**2> = 1.0000
-------------------------------------------------------------
1A -> 9B = -0.820477
2A -> 6B = -0.349901
2A -> 7B = 0.448336
-------------------------------------------------------------
Excitation n. 19: 24.971558 eV f = 0.0000 <S**2> = 0.9947
-------------------------------------------------------------
1A -> 5B = -0.363567
2A -> 10B = 0.923887
-------------------------------------------------------------
Excitation n. 20: 25.760816 eV f = 0.0000 <S**2> = 0.9949
-------------------------------------------------------------
1A -> 10B = -0.943060
2A -> 5B = 0.307058
Thomas-Reiche-Kuhn sum rule = 0.000000
-------------------------------------------------------------------------------
Tr@BSE@UG0W0 correlation energy (spin-conserved) = 0.0000000000
Tr@BSE@UG0W0 correlation energy (spin-flip) = 0.0000000000
Tr@BSE@UG0W0 correlation energy = 0.0000000000
Tr@BSE@UG0W0 total energy = -0.9986265822
-------------------------------------------------------------------------------
Total CPU time for G0W0 = 0.552 seconds
Total CPU time for QuAcK = 17.713 seconds
Reference in New Issue Copy Permalink