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sfBSE/output/H2/SF-BSE/h2_sf_bse_2.out

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H2 output
2021-01-19 14:09:55 +01:00
210 significant shell pairs computed in 0.000095 seconds
0
Computed Electron repulsion integrals Integrals in parallel in 3.538950 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 1.0393493690
------------------
Nuclear repulsion energy = 0.9621403830
------------------
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 = 1.146 seconds
Lowdin orthogonalization
************************************************
* Unrestricted Hartree-Fock calculation *
************************************************
----------------------------------------------------------
| # | E(UHF) | Ex(UHF) | Conv |
----------------------------------------------------------
| 1 | -0.5883286237 | -0.7543209532 | 1.000000 |
| 2 | -0.6270663058 | -0.6733278278 | 0.015552 |
| 3 | -0.6318945581 | -0.6499025949 | 0.007903 |
| 4 | -0.6328880821 | -0.6420261198 | 0.005379 |
| 5 | -0.6331545310 | -0.6389483230 | 0.003233 |
| 6 | -0.6332424462 | -0.6376066435 | 0.002017 |
| 7 | -0.6332793697 | -0.6369822243 | 0.001346 |
| 8 | -0.6332986985 | -0.6366812885 | 0.000997 |
| 9 | -0.6333103135 | -0.6365336829 | 0.000769 |
| 10 | -0.6333177653 | -0.6364606627 | 0.000617 |
| 11 | -0.6333226754 | -0.6364243947 | 0.000499 |
| 12 | -0.6333259438 | -0.6364063503 | 0.000406 |
| 13 | -0.6333281276 | -0.6363973682 | 0.000331 |
| 14 | -0.6333295886 | -0.6363928981 | 0.000270 |
| 15 | -0.6333305666 | -0.6363906752 | 0.000221 |
| 16 | -0.6333312213 | -0.6363895711 | 0.000180 |
| 17 | -0.6333316597 | -0.6363890237 | 0.000148 |
| 18 | -0.6333319531 | -0.6363887530 | 0.000121 |
| 19 | -0.6333321496 | -0.6363886196 | 0.000099 |
| 20 | -0.6333322812 | -0.6363885541 | 0.000081 |
| 21 | -0.6333323693 | -0.6363885222 | 0.000066 |
| 22 | -0.6333324283 | -0.6363885068 | 0.000054 |
| 23 | -0.6333324677 | -0.6363884994 | 0.000044 |
| 24 | -0.6333324942 | -0.6363884960 | 0.000036 |
| 25 | -0.6333325119 | -0.6363884945 | 0.000030 |
| 26 | -0.6333325237 | -0.6363884938 | 0.000024 |
| 27 | -0.6333325317 | -0.6363884935 | 0.000020 |
| 28 | -0.6333325370 | -0.6363884934 | 0.000016 |
| 29 | -0.6333325405 | -0.6363884934 | 0.000013 |
| 30 | -0.6333325429 | -0.6363884935 | 0.000011 |
| 31 | -0.6333325445 | -0.6363884935 | 0.000009 |
| 32 | -0.6333325456 | -0.6363884935 | 0.000007 |
| 33 | -0.6333325463 | -0.6363884935 | 0.000006 |
| 34 | -0.6333325468 | -0.6363884935 | 0.000005 |
| 35 | -0.6333325471 | -0.6363884935 | 0.000004 |
| 36 | -0.6333325473 | -0.6363884935 | 0.000003 |
| 37 | -0.6333325474 | -0.6363884935 | 0.000003 |
| 38 | -0.6333325475 | -0.6363884935 | 0.000002 |
| 39 | -0.6333325476 | -0.6363884936 | 0.000002 |
| 40 | -0.6333325477 | -0.6363884936 | 0.000001 |
| 41 | -0.6333325477 | -0.6363884936 | 0.000001 |
| 42 | -0.6333325477 | -0.6363884936 | 0.000001 |
| 43 | -0.6333325477 | -0.6363884936 | 0.000001 |
| 44 | -0.6333325477 | -0.6363884936 | 0.000001 |
| 45 | -0.6333325477 | -0.6363884936 | 0.000001 |
| 46 | -0.6333325477 | -0.6363884936 | 0.000000 |
| 47 | -0.6333325477 | -0.6363884936 | 0.000000 |
| 48 | -0.6333325477 | -0.6363884936 | 0.000000 |
| 49 | -0.6333325477 | -0.6363884936 | 0.000000 |
| 50 | -0.6333325477 | -0.6363884936 | 0.000000 |
| 51 | -0.6333325477 | -0.6363884936 | 0.000000 |
| 52 | -0.6333325477 | -0.6363884936 | 0.000000 |
| 53 | -0.6333325477 | -0.6363884936 | 0.000000 |
| 54 | -0.6333325477 | -0.6363884936 | 0.000000 |
----------------------------------------------------------
-------------------------------------------------
Summary
-------------------------------------------------
One-electron energy: -1.9560795042 au
One-electron a energy: -1.9560795042 au
One-electron b energy: 0.0000000000 au
Kinetic energy: 1.2604984697 au
Kinetic a energy: 1.2604984697 au
Kinetic b energy: 0.0000000000 au
Potential energy: -3.2165779739 au
Potential a energy: -3.2165779739 au
Potential b energy: 0.0000000000 au
-------------------------------------------------
Two-electron energy: 0.3606065735 au
Two-electron aa energy: 0.3606065735 au
Two-electron ab energy: 0.0000000000 au
Two-electron bb energy: 0.0000000000 au
Hartree energy: 0.9969950670 au
Hartree aa energy: 0.9969950670 au
Hartree ab energy: 0.0000000000 au
Hartree bb energy: 0.0000000000 au
Exchange energy: -0.6363884936 au
Exchange a energy: -0.6363884936 au
Exchange b energy: 0.0000000000 au
-------------------------------------------------
Electronic energy: -1.5954729308 au
Nuclear repulsion: 0.9621403830 au
UHF energy: -0.6333325477 au
-------------------------------------------------
UHF HOMO a energy: -4.515073 eV
UHF LUMO a energy: 3.187800 eV
UHF HOMOa-LUMOa gap: 7.702873 eV
-------------------------------------------------
UHF HOMO b energy: 0.000000 eV
UHF LUMO b energy: -5.955029 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 0.000020 0.000020
-------------------------------------------------
-----------------------------------------
UHF spin-up orbital coefficients
-----------------------------------------
1 2 3 4 5
1 1.14136533 -0.40035541 -0.09717312 0.00000000 0.00000000
2 -0.02474729 -0.10087064 0.02902747 0.00000000 0.00000000
3 -0.37350941 0.46266344 -1.06376890 0.00000000 0.00000000
4 -0.31225707 -2.41654965 1.01182778 0.00000000 0.00000000
5 0.00000000 0.00000000 0.00000000 0.24770311 0.29321616
6 0.00000000 0.00000000 0.00000000 -0.29321616 0.24770311
7 0.01177740 0.02552174 0.03336878 0.00000000 0.00000000
8 0.00000000 0.00000000 0.00000000 -0.87013026 -1.03000827
9 0.00000000 0.00000000 0.00000000 1.03000827 -0.87013026
10 0.01659372 -0.03830940 -0.14025490 0.00000000 0.00000000
11 0.00000000 0.00000000 0.00000000 0.48487167 0.57396214
12 0.00000000 0.00000000 0.00000000 -0.57396214 0.48487167
13 -0.01452407 0.14974076 0.02976776 0.00000000 0.00000000
14 -0.00019092 -0.00375885 0.01426804 0.00000000 0.00000000
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
16 0.00000000 0.00000000 0.00000000 -0.00080521 -0.00095316
17 -0.00019092 -0.00375885 0.01426804 0.00000000 0.00000000
18 0.00000000 0.00000000 0.00000000 0.00095316 -0.00080521
19 0.00587754 0.00339901 0.03245757 0.00000000 0.00000000
20 0.00738129 -0.04272981 0.14502097 0.00000000 0.00000000
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
22 0.00000000 0.00000000 0.00000000 0.00927650 0.01098097
23 0.00738129 -0.04272981 0.14502097 0.00000000 0.00000000
24 0.00000000 0.00000000 0.00000000 -0.01098097 0.00927650
25 0.00233955 -0.04085581 0.20107556 0.00000000 0.00000000
26 0.00000000 0.00000000 0.00000000 0.36080373 0.42709792
27 0.00000000 0.00000000 0.00000000 -0.19100400 0.16135633
28 -0.00002247 0.00491205 0.02523840 0.00000000 0.00000000
29 0.00000000 0.00000000 0.00000000 0.16135633 0.19100400
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
31 0.00000000 0.00000000 0.00000000 0.16291616 0.19285042
32 0.00000000 0.00000000 0.00000000 -0.42709792 0.36080373
33 -0.00002247 0.00491205 0.02523840 0.00000000 0.00000000
34 0.00000000 0.00000000 0.00000000 -0.19285042 0.16291616
35 0.00266309 0.01857163 0.09148421 0.00000000 0.00000000
36 1.14136591 0.40035623 -0.09717152 0.00000000 0.00000000
37 -0.02474713 0.10087068 0.02902828 0.00000000 0.00000000
38 -0.37350952 -0.46265990 -1.06377873 0.00000000 0.00000000
39 -0.31225753 2.41654507 1.01184569 0.00000000 0.00000000
40 0.00000000 0.00000000 0.00000000 0.24770319 0.29321625
41 0.00000000 0.00000000 0.00000000 -0.29321625 0.24770319
42 -0.01177738 0.02552186 -0.03336864 0.00000000 0.00000000
43 0.00000000 0.00000000 0.00000000 -0.87013048 -1.03000853
44 0.00000000 0.00000000 0.00000000 1.03000853 -0.87013048
45 -0.01659369 -0.03830994 0.14025478 0.00000000 0.00000000
46 0.00000000 0.00000000 0.00000000 0.48487229 0.57396288
47 0.00000000 0.00000000 0.00000000 -0.57396288 0.48487229
48 0.01452417 0.14974096 -0.02976625 0.00000000 0.00000000
49 -0.00019092 0.00375880 0.01426810 0.00000000 0.00000000
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
51 0.00000000 0.00000000 0.00000000 0.00080520 0.00095315
52 -0.00019092 0.00375880 0.01426810 0.00000000 0.00000000
53 0.00000000 0.00000000 0.00000000 -0.00095315 0.00080520
54 0.00587753 -0.00339911 0.03245754 0.00000000 0.00000000
55 0.00738133 0.04272936 0.14502153 0.00000000 0.00000000
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 0.00000000 0.00000000 0.00000000 -0.00927657 -0.01098105
58 0.00738133 0.04272936 0.14502153 0.00000000 0.00000000
59 0.00000000 0.00000000 0.00000000 0.01098105 -0.00927657
60 0.00233956 0.04085515 0.20107609 0.00000000 0.00000000
61 0.00000000 0.00000000 0.00000000 0.36080384 0.42709805
62 0.00000000 0.00000000 0.00000000 -0.19100405 0.16135638
63 0.00002247 0.00491214 -0.02523842 0.00000000 0.00000000
64 0.00000000 0.00000000 0.00000000 0.16135638 0.19100405
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
66 0.00000000 0.00000000 0.00000000 0.16291621 0.19285049
67 0.00000000 0.00000000 0.00000000 -0.42709805 0.36080384
68 0.00002247 0.00491214 -0.02523842 0.00000000 0.00000000
69 0.00000000 0.00000000 0.00000000 -0.19285049 0.16291621
70 -0.00266308 0.01857196 -0.09148415 0.00000000 0.00000000
6 7 8 9 10
1 0.12440599 -0.36592351 0.00000000 0.00000000 1.62728172
2 -0.11005853 0.39533405 0.00000000 0.00000000 0.66951954
3 7.28762103 1.67529400 0.00000000 0.00000000 -3.74795087
4 -4.92788571 -0.57801370 0.00000000 0.00000000 0.28179562
5 0.00000000 0.00000000 0.03515262 0.43681268 0.00000000
6 0.00000000 0.00000000 0.43681268 -0.03515262 0.00000000
7 0.01210773 -0.32994030 0.00000000 0.00000000 0.00894257
8 0.00000000 0.00000000 -0.07473909 -0.92872124 0.00000000
9 0.00000000 0.00000000 -0.92872124 0.07473909 0.00000000
10 0.18458641 1.08445743 0.00000000 0.00000000 0.04706612
11 0.00000000 0.00000000 0.22784261 2.83121286 0.00000000
12 0.00000000 0.00000000 2.83121286 -0.22784261 0.00000000
13 0.93055436 -2.10222855 0.00000000 0.00000000 -0.86033014
14 -0.03312476 -0.02110482 0.00000000 0.00000000 0.03583453
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
16 0.00000000 0.00000000 0.00360507 0.04479725 0.00000000
17 -0.03312476 -0.02110482 0.00000000 0.00000000 0.03583453
18 0.00000000 0.00000000 0.04479725 -0.00360507 0.00000000
19 0.01714151 -0.04889032 0.00000000 0.00000000 0.11609566
20 -0.32496585 -0.05303271 0.00000000 0.00000000 0.65307535
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
22 0.00000000 0.00000000 0.04292699 0.53341844 0.00000000
23 -0.32496585 -0.05303271 0.00000000 0.00000000 0.65307535
24 0.00000000 0.00000000 0.53341844 -0.04292699 0.00000000
25 -0.24860311 -0.62396603 0.00000000 0.00000000 0.61641209
26 0.00000000 0.00000000 0.04602196 0.57187709 0.00000000
27 0.00000000 0.00000000 0.25575121 -0.02058165 0.00000000
28 -0.04517864 -0.20536278 0.00000000 0.00000000 0.00129706
29 0.00000000 0.00000000 0.02058165 0.25575121 0.00000000
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
31 0.00000000 0.00000000 0.02793435 0.34711720 0.00000000
32 0.00000000 0.00000000 0.57187709 -0.04602196 0.00000000
33 -0.04517864 -0.20536278 0.00000000 0.00000000 0.00129706
34 0.00000000 0.00000000 0.34711720 -0.02793435 0.00000000
35 -0.03622725 -0.58915252 0.00000000 0.00000000 0.10120166
36 -0.12440527 -0.36592407 0.00000000 0.00000000 1.62728253
37 0.11005836 0.39532430 0.00000000 0.00000000 0.66950764
38 -7.28762034 1.67525169 0.00000000 0.00000000 -3.74801756
39 4.92788446 -0.57801073 0.00000000 0.00000000 0.28179840
40 0.00000000 0.00000000 -0.03515261 -0.43681255 0.00000000
41 0.00000000 0.00000000 -0.43681255 0.03515261 0.00000000
42 0.01210771 0.32994025 0.00000000 0.00000000 -0.00894267
43 0.00000000 0.00000000 0.07473904 0.92872069 0.00000000
44 0.00000000 0.00000000 0.92872069 -0.07473904 0.00000000
45 0.18458640 -1.08445355 0.00000000 0.00000000 -0.04706002
46 0.00000000 0.00000000 -0.22784258 -2.83121255 0.00000000
47 0.00000000 0.00000000 -2.83121255 0.22784258 0.00000000
48 0.93055356 2.10224194 0.00000000 0.00000000 0.86034930
49 0.03312475 -0.02110478 0.00000000 0.00000000 0.03583465
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
51 0.00000000 0.00000000 0.00360507 0.04479727 0.00000000
52 0.03312475 -0.02110478 0.00000000 0.00000000 0.03583465
53 0.00000000 0.00000000 0.04479727 -0.00360507 0.00000000
54 -0.01714154 -0.04889045 0.00000000 0.00000000 0.11609541
55 0.32496569 -0.05303331 0.00000000 0.00000000 0.65307538
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 0.00000000 0.00000000 0.04292698 0.53341830 0.00000000
58 0.32496569 -0.05303331 0.00000000 0.00000000 0.65307538
59 0.00000000 0.00000000 0.53341830 -0.04292698 0.00000000
60 0.24860293 -0.62396840 0.00000000 0.00000000 0.61640961
61 0.00000000 0.00000000 -0.04602195 -0.57187690 0.00000000
62 0.00000000 0.00000000 -0.25575112 0.02058164 0.00000000
63 -0.04517864 0.20536269 0.00000000 0.00000000 -0.00129736
64 0.00000000 0.00000000 -0.02058164 -0.25575112 0.00000000
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
66 0.00000000 0.00000000 -0.02793434 -0.34711708 0.00000000
67 0.00000000 0.00000000 -0.57187690 0.04602195 0.00000000
68 -0.04517864 0.20536269 0.00000000 0.00000000 -0.00129736
69 0.00000000 0.00000000 -0.34711708 0.02793434 0.00000000
70 -0.03622722 0.58915243 0.00000000 0.00000000 -0.10120202
11 12 13 14 15
1 -0.37375259 -1.60384709 0.00000000 0.00000000 0.00000000
2 13.58665290 -7.41851183 0.00000000 0.00000000 0.00000000
3 59.86643974 -10.51922639 0.00000000 0.00000000 0.00000000
4 -2.09117762 -2.21320731 0.00000000 0.00000000 0.00000000
5 0.00000000 0.00000000 0.02853180 -1.24322224 0.00000000
6 0.00000000 0.00000000 -1.24322224 -0.02853180 0.00000000
7 -0.11096439 0.10976534 0.00000000 0.00000000 0.00000000
8 0.00000000 0.00000000 -0.11019118 4.80138447 0.00000000
9 0.00000000 0.00000000 4.80138447 0.11019118 0.00000000
10 6.44322793 -2.22137308 0.00000000 0.00000000 0.00000000
11 0.00000000 0.00000000 0.02124947 -0.92590778 0.00000000
12 0.00000000 0.00000000 -0.92590778 -0.02124947 0.00000000
13 18.18357913 -5.79599911 0.00000000 0.00000000 0.00000000
14 -0.10926492 -0.04482663 0.00000000 0.00000000 -0.07337406
15 0.00000000 0.00000000 0.00000000 0.00000000 -0.00004193
16 0.00000000 0.00000000 -0.00019179 0.00835677 0.00000000
17 -0.10926492 -0.04482663 0.00000000 0.00000000 0.07337406
18 0.00000000 0.00000000 0.00835677 0.00019179 0.00000000
19 0.24891984 -0.02658963 0.00000000 0.00000000 0.00000000
20 0.30063001 -1.24894063 0.00000000 0.00000000 0.50904514
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00029089
22 0.00000000 0.00000000 0.00013356 -0.00581966 0.00000000
23 0.30063001 -1.24894063 0.00000000 0.00000000 -0.50904514
24 0.00000000 0.00000000 -0.00581966 -0.00013356 0.00000000
25 2.96773323 -2.24755784 0.00000000 0.00000000 0.00000000
26 0.00000000 0.00000000 0.04309928 -1.87797442 0.00000000
27 0.00000000 0.00000000 -0.83985569 -0.01927459 0.00000000
28 -0.27558265 -0.03752484 0.00000000 0.00000000 -0.01163289
29 0.00000000 0.00000000 0.01927459 -0.83985569 0.00000000
30 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000665
31 0.00000000 0.00000000 0.01953704 -0.85129186 0.00000000
32 0.00000000 0.00000000 -1.87797442 -0.04309928 0.00000000
33 -0.27558265 -0.03752484 0.00000000 0.00000000 0.01163289
34 0.00000000 0.00000000 -0.85129186 -0.01953704 0.00000000
35 -0.32883620 -0.00689076 0.00000000 0.00000000 0.00000000
36 0.37375097 1.60384599 0.00000000 0.00000000 0.00000000
37 -13.58665486 7.41851191 0.00000000 0.00000000 0.00000000
38 -59.86643652 10.51922810 0.00000000 0.00000000 0.00000000
39 2.09117767 2.21320723 0.00000000 0.00000000 0.00000000
40 0.00000000 0.00000000 0.02853181 -1.24322269 0.00000000
41 0.00000000 0.00000000 -1.24322269 -0.02853181 0.00000000
42 -0.11096419 0.10976497 0.00000000 0.00000000 0.00000000
43 0.00000000 0.00000000 -0.11019121 4.80138537 0.00000000
44 0.00000000 0.00000000 4.80138537 0.11019121 0.00000000
45 6.44322705 -2.22137147 0.00000000 0.00000000 0.00000000
46 0.00000000 0.00000000 0.02124950 -0.92590911 0.00000000
47 0.00000000 0.00000000 -0.92590911 -0.02124950 0.00000000
48 18.18357657 -5.79599917 0.00000000 0.00000000 0.00000000
49 0.10926492 0.04482661 0.00000000 0.00000000 -0.07337408
50 0.00000000 0.00000000 0.00000000 0.00000000 -0.00004193
51 0.00000000 0.00000000 0.00019179 -0.00835672 0.00000000
52 0.10926492 0.04482661 0.00000000 0.00000000 0.07337408
53 0.00000000 0.00000000 -0.00835672 -0.00019179 0.00000000
54 -0.24891989 0.02658958 0.00000000 0.00000000 0.00000000
55 -0.30063076 1.24894045 0.00000000 0.00000000 0.50904566
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00029089
57 0.00000000 0.00000000 -0.00013358 0.00582044 0.00000000
58 -0.30063076 1.24894045 0.00000000 0.00000000 -0.50904566
59 0.00000000 0.00000000 0.00582044 0.00013358 0.00000000
60 -2.96773280 2.24755755 0.00000000 0.00000000 0.00000000
61 0.00000000 0.00000000 0.04309930 -1.87797500 0.00000000
62 0.00000000 0.00000000 -0.83985595 -0.01927459 0.00000000
63 -0.27558252 -0.03752508 0.00000000 0.00000000 0.01163283
64 0.00000000 0.00000000 0.01927459 -0.83985595 0.00000000
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66 67 68 69 70
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51 -0.47876085 3.06257572 0.00000000 0.00000000 0.00000000
52 0.00000000 0.00000000 -0.48255659 3.47468005 -3.10810623
53 3.06257572 0.47876085 0.00000000 0.00000000 0.00000000
54 0.00000000 0.00000000 1.83115818 2.18429480 -5.31231644
55 0.00000000 0.00000000 9.20989714 2.60347335 -3.02588053
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 -0.33723678 2.15726325 0.00000000 0.00000000 0.00000000
58 0.00000000 0.00000000 9.20989714 2.60347335 -3.02588053
59 2.15726325 0.33723678 0.00000000 0.00000000 0.00000000
60 0.00000000 0.00000000 23.64788954 1.12909418 -3.88091645
61 0.03876744 -0.24799068 0.00000000 0.00000000 0.00000000
62 -0.11090480 -0.01733733 0.00000000 0.00000000 0.00000000
63 0.00000000 0.00000000 15.27113154 0.19220987 -0.82583324
64 0.01733733 -0.11090480 0.00000000 0.00000000 0.00000000
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67 -0.24799068 -0.03876744 0.00000000 0.00000000 0.00000000
68 0.00000000 0.00000000 15.27113154 0.19220987 -0.82583324
69 -1.99455662 -0.31180147 0.00000000 0.00000000 0.00000000
70 0.00000000 0.00000000 31.73735209 1.94252463 -0.46254148
-----------------------------------------
UHF spin-down orbital coefficients
-----------------------------------------
1 2 3 4 5
1 0.88956763 -0.29665497 -0.17017594 0.00000000 0.00000000
2 -0.07331100 -0.43996808 0.03090098 0.00000000 0.00000000
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4 -0.10434555 -3.87741451 1.11877020 0.00000000 0.00000000
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7 0.01126253 0.03223118 0.06818098 0.00000000 0.00000000
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16 0.00000000 0.00000000 0.00000000 -0.00157464 -0.00244399
17 0.00210472 -0.01220839 0.01638473 0.00000000 0.00000000
18 0.00000000 0.00000000 0.00000000 -0.00244399 0.00157464
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20 0.00392922 -0.15544505 0.16642902 0.00000000 0.00000000
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63 -0.00322931 -0.00178302 -0.04682212 0.00000000 0.00000000
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6 7 8 9 10
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20 0.00000000 0.00000000 -9.20764309 2.60181641 3.02404953
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
22 -0.29373049 2.15885345 0.00000000 0.00000000 0.00000000
23 0.00000000 0.00000000 -9.20764309 2.60181641 3.02404953
24 2.15885345 0.29373049 0.00000000 0.00000000 0.00000000
25 0.00000000 0.00000000 -23.63418932 1.12555615 3.88049948
26 -0.03304903 0.24290300 0.00000000 0.00000000 0.00000000
27 0.10862952 0.01477998 0.00000000 0.00000000 0.00000000
28 0.00000000 0.00000000 15.25770016 -0.19148506 -0.82553765
29 -0.01477998 0.10862952 0.00000000 0.00000000 0.00000000
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
31 -0.27141522 1.99484116 0.00000000 0.00000000 0.00000000
32 0.24290300 0.03304903 0.00000000 0.00000000 0.00000000
33 0.00000000 0.00000000 15.25770016 -0.19148506 -0.82553765
34 1.99484116 0.27141522 0.00000000 0.00000000 0.00000000
35 0.00000000 0.00000000 31.70839944 -1.94281255 -0.46099219
36 0.00000000 0.00000000 7.74975354 59.92602162 -68.93918102
37 0.00000000 0.00000000 96.83831949 -25.36881397 22.93033444
38 0.00000000 0.00000000 2.36786622 -32.79204343 37.37351917
39 0.00000000 0.00000000 -0.33757012 -17.38268670 19.11733571
40 0.31568356 -2.32020360 0.00000000 0.00000000 0.00000000
41 -2.32020360 -0.31568356 0.00000000 0.00000000 0.00000000
42 0.00000000 0.00000000 21.60069360 0.28579346 1.87279349
43 0.46983637 -3.45319223 0.00000000 0.00000000 0.00000000
44 -3.45319223 -0.46983637 0.00000000 0.00000000 0.00000000
45 0.00000000 0.00000000 -115.10344350 -0.77033066 4.82032372
46 0.14301844 -1.05115352 0.00000000 0.00000000 0.00000000
47 -1.05115352 -0.14301844 0.00000000 0.00000000 0.00000000
48 0.00000000 0.00000000 -6.05177413 0.91479866 0.72871871
49 0.00000000 0.00000000 -0.47820708 3.47289644 -3.10634895
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
51 -0.41756267 3.06899222 0.00000000 0.00000000 0.00000000
52 0.00000000 0.00000000 -0.47820708 3.47289644 -3.10634895
53 3.06899222 0.41756267 0.00000000 0.00000000 0.00000000
54 0.00000000 0.00000000 1.82957352 2.18057567 -5.31246068
55 0.00000000 0.00000000 9.20764310 2.60181634 -3.02404959
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 -0.29373049 2.15885344 0.00000000 0.00000000 0.00000000
58 0.00000000 0.00000000 9.20764310 2.60181634 -3.02404959
59 2.15885344 0.29373049 0.00000000 0.00000000 0.00000000
60 0.00000000 0.00000000 23.63418929 1.12555620 -3.88049950
61 0.03304903 -0.24290297 0.00000000 0.00000000 0.00000000
62 -0.10862951 -0.01477998 0.00000000 0.00000000 0.00000000
63 0.00000000 0.00000000 15.25770010 0.19148510 -0.82553767
64 0.01477998 -0.10862951 0.00000000 0.00000000 0.00000000
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
66 0.27141521 -1.99484109 0.00000000 0.00000000 0.00000000
67 -0.24290297 -0.03304903 0.00000000 0.00000000 0.00000000
68 0.00000000 0.00000000 15.25770010 0.19148510 -0.82553767
69 -1.99484109 -0.27141521 0.00000000 0.00000000 0.00000000
70 0.00000000 0.00000000 31.70839931 1.94281265 -0.46099229
---------------------------------------
UHF spin-up orbital energies
---------------------------------------
1
1 -1.06894049
2 -0.16592587
3 0.11714951
4 0.34639686
5 0.34639686
6 0.38429700
7 0.66406292
8 0.69050951
9 0.69050951
10 0.86549396
11 1.00636267
12 1.30013463
13 1.50753969
14 1.50753969
15 1.79232872
16 1.79232872
17 1.99227901
18 2.08428786
19 2.08428786
20 2.42238911
21 2.42238911
22 2.47116008
23 2.47116008
24 2.63312958
25 2.65120324
26 3.04772838
27 3.46307984
28 3.51184501
29 3.51184501
30 3.94340663
31 3.94340663
32 4.66725954
33 5.26568918
34 5.26568918
35 5.29393108
36 5.47763840
37 5.47763840
38 6.47954868
39 6.47954868
40 6.81024917
41 6.81024917
42 6.84413128
43 6.84413128
44 6.88900853
45 7.07432247
46 7.20350195
47 7.20350195
48 7.22568377
49 7.22568377
50 7.61689215
51 7.61689215
52 8.54746118
53 8.71450592
54 8.71450592
55 9.00906373
56 9.28125323
57 9.78298920
58 9.78298920
59 10.03719245
60 10.03719245
61 10.51550809
62 10.51550809
63 10.74530778
64 13.40763652
65 13.42733789
66 14.44631411
67 14.44631411
68 17.81838062
69 26.94505278
70 32.60916071
---------------------------------------
UHF spin-down orbital energies
---------------------------------------
1
1 -0.21884328
2 0.16862092
3 0.19441290
4 0.41195324
5 0.41195324
6 0.53101062
7 0.74725326
8 0.74725326
9 0.76252913
10 0.93875249
11 1.04140600
12 1.41536782
13 1.59112550
14 1.59112550
15 1.83324237
16 1.83324237
17 2.07453893
18 2.13569953
19 2.13569953
20 2.45283976
21 2.45283976
22 2.51508073
23 2.51508073
24 2.68503441
25 2.70812834
26 3.13861425
27 3.50402894
28 3.54831769
29 3.54831769
30 4.00839290
31 4.00839290
32 4.72893410
33 5.30445518
34 5.30445518
35 5.33673745
36 5.51105433
37 5.51105433
38 6.52502761
39 6.52502761
40 6.83583312
41 6.83583312
42 6.87456480
43 6.87456480
44 6.94142860
45 7.12157961
46 7.23338852
47 7.23338852
48 7.26418920
49 7.26418920
50 7.66233570
51 7.66233570
52 8.61721885
53 8.77494630
54 8.77494630
55 9.04608637
56 9.32905601
57 9.82630994
58 9.82630994
59 10.08062496
60 10.08062496
61 10.55316827
62 10.55316827
63 10.79016063
64 13.45498056
65 13.47142944
66 14.48497296
67 14.48497296
68 17.84645437
69 26.97579755
70 32.63943900
Total CPU time for UHF = 4.387 seconds
AO to MO transformation... Please be patient
Total CPU time for AO to MO transformation = 15.009 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 | 0.317137 | 8.629728 |
| 2 | 0.530151 | 14.426156 |
| 3 | 0.530151 | 14.426156 |
| 4 | 0.605567 | 16.478315 |
| 5 | 0.895624 | 24.371159 |
| 6 | 0.899516 | 24.477080 |
| 7 | 0.899516 | 24.477080 |
| 8 | 1.040361 | 28.309671 |
| 9 | 1.193905 | 32.487822 |
| 10 | 1.211044 | 32.954199 |
| 11 | 1.461603 | 39.772250 |
| 12 | 1.461603 | 39.772250 |
| 13 | 1.499440 | 40.801842 |
| 14 | 1.504455 | 40.938305 |
| 15 | 1.682067 | 45.771387 |
| 16 | 1.682067 | 45.771387 |
| 17 | 1.755370 | 47.766057 |
| 18 | 1.769170 | 48.141558 |
| 19 | 1.769170 | 48.141558 |
| 20 | 1.965988 | 53.497247 |
-------------------------------------------------------------
*** 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| -29.087352 -5.955029| -2.726150 -2.342476| 0.061867 0.934587| -29.256012 -8.144276|
| 2| -4.515073 4.588409| -0.304802 -0.451278| 0.972097 0.911355| -4.811370 4.177134|
| 3| 3.187800 5.290244| -0.142831 -0.781053| 0.987482 0.944496| 3.046758 4.552543|
| 4| 9.425939 11.209819| -0.749809 -1.044771| 0.970033 0.949417| 8.698599 10.217895|
| 5| 9.425939 11.209819| -0.749809 -1.044771| 0.970033 0.949417| 8.698599 10.217895|
| 6| 10.457254 14.449535| -0.596449 -1.583143| 0.882328 0.726171| 9.930990 13.299902|
| 7| 18.070073 20.333797| -0.861866 0.777643| 0.796346 0.254793| 17.383729 20.531935|
| 8| 18.789721 20.333797| 0.554926 0.777643| 0.418353 0.254793| 19.021876 20.531935|
| 9| 18.789721 20.749475| 0.554926 -1.381773| 0.418353 0.808301| 19.021876 19.632586|
| 10| 23.551290 25.544757| -0.641607 -1.573952| 0.917116 0.638875| 22.962863 24.539197|
| 11| 27.384523 28.338101| 0.437958 -1.153897| 0.377650 0.639099| 27.549918 27.600646|
| 12| 35.378465 38.514120| -1.198811 -1.381249| 0.869460 0.741068| 34.336147 37.490521|
| 13| 41.022245 43.296730| -1.862100 -2.240937| 0.622359 0.446979| 39.863350 42.295079|
| 14| 41.022245 43.296730| -1.862100 -2.240937| 0.622359 0.446979| 39.863350 42.295079|
| 15| 48.771749 49.885066| -7.883525 -3.771206| 0.062111 0.294118| 48.282091 48.775887|
| 16| 48.771749 49.885066| -7.883525 -3.771206| 0.062111 0.294118| 48.282091 48.775887|
| 17| 54.212673 56.451080| -1.045665 -0.779428| 0.767512 0.525902| 53.410112 56.041177|
| 18| 56.716362 58.115344| -1.112419 -1.133813| 0.854524 0.830581| 55.765772 57.173621|
| 19| 56.716362 58.115344| -1.112419 -1.133813| 0.854524 0.830581| 55.765772 57.173621|
| 20| 65.916565 66.745170| -0.856545 -0.849560| 0.901985 0.897062| 65.143974 65.983062|
| 21| 65.916565 66.745170| -0.856545 -0.849560| 0.901985 0.897062| 65.143974 65.983062|
| 22| 67.243691 68.438832| -0.886349 -0.850529| 0.804073 0.768488| 66.531001 67.785211|
| 23| 67.243691 68.438832| -0.886349 -0.850529| 0.804073 0.768488| 66.531001 67.785211|
| 24| 71.651105 73.063508| -0.230189 -1.366132| 0.199566 0.860098| 71.605167 71.888501|
| 25| 72.142915 73.691926| -1.502852 -0.744844| 0.845942 0.282202| 70.871588 73.481729|
| 26| 82.932913 85.406044| -1.803039 -1.085558| 0.117742 0.255122| 82.720621 85.129094|
| 27| 94.235202 95.349484| -2.818962 -1.877334| 0.354550 0.301411| 93.235739 94.783636|
| 28| 95.562170 96.554642| -1.382050 -1.378737| 0.463443 0.393873| 94.921668 96.011595|
| 29| 95.562170 96.554642| -1.382050 -1.378737| 0.463443 0.393873| 94.921668 96.011595|
| 30| 107.305560 109.073926| -1.211192 -1.268309| 0.831041 0.843954| 106.299010 108.003532|
| 31| 107.305560 109.073926| -1.211192 -1.268309| 0.831041 0.843954| 106.299010 108.003532|
| 32| 127.002601 128.680851| -1.582471 0.606254| 0.158522 0.195746| 126.751745 128.799523|
| 33| 143.286701 144.341578| -1.646747 -1.317749| 0.491069 0.536594| 142.478034 143.634481|
| 34| 143.286701 144.341578| -1.646747 -1.317749| 0.491069 0.536594| 142.478034 143.634481|
| 35| 144.055202 145.220023| -1.662518 -1.776237| 0.385389 0.348120| 143.414487 144.601680|
| 36| 149.054133 149.963427| -2.286061 -2.094936| 0.195771 0.245849| 148.606588 149.448389|
| 37| 149.054133 149.963427| -2.286061 -2.094936| 0.195771 0.245849| 148.606588 149.448389|
| 38| 176.317500 177.555045| -2.618580 -2.408858| 0.628086 0.700040| 174.672806 175.868749|
| 39| 176.317500 177.555045| -2.618580 -2.408858| 0.628086 0.700040| 174.672806 175.868749|
| 40| 185.316319 186.012494| -1.619325 -1.580283| 0.825174 0.831322| 183.980094 184.698769|
| 41| 185.316319 186.012494| -1.619325 -1.580283| 0.825174 0.831322| 183.980094 184.698769|
| 42| 186.238298 187.066436| -1.156052 -1.083391| 0.760235 0.713356| 185.359427 186.293593|
| 43| 186.238298 187.066436| -1.156052 -1.083391| 0.760235 0.713356| 185.359427 186.293593|
| 44| 187.459470 188.885893| 0.746677 2.307089| 0.477697 0.233189| 187.816156 189.423882|
| 45| 192.502120 193.788052| -1.636913 -1.606256| 0.804196 0.812737| 191.185720 192.482588|
| 46| 196.017272 196.830527| -1.755356 -1.675286| 0.823402 0.841253| 194.571909 195.421187|
| 47| 196.017272 196.830527| -1.755356 -1.675286| 0.823402 0.841253| 194.571909 195.421187|
| 48| 196.620870 197.668656| -2.703087 -2.443239| 0.457615 0.456393| 195.383896 196.553578|
| 49| 196.620870 197.668656| -2.703087 -2.443239| 0.457615 0.456393| 195.383896 196.553578|
| 50| 207.266193 208.502775| -3.364146 -3.146887| 0.381859 0.599092| 205.981562 206.617501|
| 51| 207.266193 208.502775| -3.364146 -3.146887| 0.381859 0.599092| 205.981562 206.617501|
| 52| 232.588266 234.486469| -1.377072 -1.672972| 0.631545 0.491807| 231.718583 233.663689|
| 53| 237.133784 238.778451| -1.489512 -1.709349| 0.489243 0.525293| 236.405052 237.880542|
| 54| 237.133784 238.778451| -1.489512 -1.709349| 0.489243 0.525293| 236.405052 237.880542|
| 55| 245.149111 246.156548| -2.695947 -1.897264| 0.247679 0.528040| 244.481382 245.154716|
| 56| 252.555764 253.856544| -5.220153 -4.566243| 0.208559 0.305992| 251.467056 252.459309|
| 57| 266.208696 267.387513| -1.156140 -1.150842| 0.598445 0.564869| 265.516809 266.737439|
| 58| 266.208696 267.387513| -1.156140 -1.150842| 0.598445 0.564869| 265.516809 266.737439|
| 59| 273.125918 274.307777| -1.392836 -2.335282| 0.352034 0.093754| 272.635593 274.088835|
| 60| 273.125918 274.307777| -1.392836 -2.335282| 0.352034 0.093754| 272.635593 274.088835|
| 61| 286.141550 287.166336| -0.383196 -0.899402| 0.223616 0.486365| 286.055861 286.728898|
| 62| 286.141550 287.166336| -0.383196 -0.899402| 0.223616 0.486365| 286.055861 286.728898|
| 63| 292.394718 293.615226| -6.050235 -5.878645| 0.158265 0.173140| 291.437180 292.597397|
| 64| 364.840373 366.128670| -1.280772 -1.327382| 0.766730 0.762799| 363.858367 365.116144|
| 65| 365.376475 366.576267| -0.382422 0.523409| 0.255274 0.109639| 365.278852 366.633653|
| 66| 393.104230 394.156191| -1.416363 -1.858682| 0.280911 0.500571| 392.706358 393.225788|
| 67| 393.104230 394.156191| -1.416363 -1.858682| 0.280911 0.500571| 392.706358 393.225788|
| 68| 484.862833 485.626759| -0.038197 -1.470964| 0.217242 0.329961| 484.854535 485.141398|
| 69| 733.212233 734.048840| -2.356913 -2.361024| 0.879168 0.892790| 731.140110 731.940942|
| 70| 887.340460 888.164374| -2.164212 -2.182355| 0.897182 0.896534| 885.398768 886.207818|
--------------------------------------------------------------------------------------------------------------------------------
UG0W0 HOMO energy: 0.000000 eV
UG0W0 LUMO energy: -8.144276 eV
UG0W0 HOMO-LUMO gap : -8.144276 eV
--------------------------------------------------------------------------------------------------------------------------------
RPA@UG0W0 total energy : -0.662736 au
RPA@UG0W0 correlation energy: -0.029404 au
GM@UG0W0 total energy : -0.689456 au
GM@UG0W0 correlation energy: -0.056124 au
--------------------------------------------------------------------------------------------------------------------------------
-------------------------------------------------------------
BSE@UGW calculation: spin-flip manifold
-------------------------------------------------------------
| State | Excitation energy (au) | Excitation energy (eV) |
-------------------------------------------------------------
| 1 | -0.484042 | -13.171457 |
| 2 | 0.034157 | 0.929449 |
| 3 | 0.089415 | 2.433103 |
| 4 | 0.112126 | 3.051095 |
| 5 | 0.241587 | 6.573917 |
| 6 | 0.241587 | 6.573917 |
| 7 | 0.365483 | 9.945292 |
| 8 | 0.571626 | 15.554738 |
| 9 | 0.622179 | 16.930358 |
| 10 | 0.622179 | 16.930358 |
| 11 | 0.782785 | 21.300663 |
| 12 | 0.896115 | 24.384536 |
| 13 | 0.905591 | 24.642393 |
| 14 | 0.933765 | 25.409036 |
| 15 | 1.024570 | 27.879970 |
| 16 | 1.024570 | 27.879970 |
| 17 | 1.182236 | 32.170279 |
| 18 | 1.216976 | 33.115602 |
| 19 | 1.403853 | 38.200792 |
| 20 | 1.403853 | 38.200792 |
-------------------------------------------------------------
-------------------------------------------------------------
Excitation n. 1: -13.171457 eV f = 0.0000 <S**2> = 0.0352
-------------------------------------------------------------
2A -> 1B = 0.997003
-------------------------------------------------------------
Excitation n. 2: 0.929449 eV f = 0.0000 <S**2> = 1.7438
-------------------------------------------------------------
1A -> 1B = -0.404839
2A -> 2B = -0.885016
2A -> 6B = 0.214368
-------------------------------------------------------------
Excitation n. 3: 2.433103 eV f = 0.0000 <S**2> = 0.9775
-------------------------------------------------------------
2A -> 3B = 0.994658
-------------------------------------------------------------
Excitation n. 4: 3.051095 eV f = 0.0000 <S**2> = 0.3216
-------------------------------------------------------------
1A -> 1B = 0.872624
1A -> 3B = -0.172850
2A -> 2B = -0.435436
-------------------------------------------------------------
Excitation n. 5: 6.573917 eV f = 0.0000 <S**2> = 1.0000
-------------------------------------------------------------
2A -> 4B = 0.791296
2A -> 5B = 0.610153
-------------------------------------------------------------
Excitation n. 6: 6.573917 eV f = 0.0000 <S**2> = 1.0000
-------------------------------------------------------------
2A -> 4B = 0.610153
2A -> 5B = -0.791296
-------------------------------------------------------------
Excitation n. 7: 9.945292 eV f = 0.0000 <S**2> = 0.9402
-------------------------------------------------------------
1A -> 1B = -0.161106
2A -> 2B = -0.161095
2A -> 6B = -0.971185
-------------------------------------------------------------
Excitation n. 8: 15.554738 eV f = 0.0000 <S**2> = 0.9918
-------------------------------------------------------------
2A -> 9B = -0.993337
-------------------------------------------------------------
Excitation n. 9: 16.930358 eV f = 0.0000 <S**2> = 1.0000
-------------------------------------------------------------
2A -> 7B = 0.990817
2A -> 8B = -0.109778
-------------------------------------------------------------
Excitation n. 10: 16.930358 eV f = 0.0000 <S**2> = 1.0000
-------------------------------------------------------------
2A -> 7B = 0.109778
2A -> 8B = 0.990817
-------------------------------------------------------------
Excitation n. 11: 21.300663 eV f = 0.0000 <S**2> = 0.9888
-------------------------------------------------------------
2A -> 10B = -0.996497
-------------------------------------------------------------
Excitation n. 12: 24.384536 eV f = 0.0000 <S**2> = 0.9996
-------------------------------------------------------------
1A -> 3B = -0.149888
2A -> 11B = -0.985306
-------------------------------------------------------------
Excitation n. 13: 24.642393 eV f = 0.0000 <S**2> = 0.0126
-------------------------------------------------------------
1A -> 2B = -0.917219
1A -> 6B = 0.375489
-------------------------------------------------------------
Excitation n. 14: 25.409036 eV f = 0.0000 <S**2> = 1.0006
-------------------------------------------------------------
1A -> 1B = -0.199706
1A -> 3B = -0.949718
1A -> 10B = 0.142833
2A -> 11B = 0.156620
-------------------------------------------------------------
Excitation n. 15: 27.879970 eV f = 0.0000 <S**2> = 1.0000
-------------------------------------------------------------
1A -> 4B = 0.822582
1A -> 5B = -0.553021
1A -> 13B = -0.105788
-------------------------------------------------------------
Excitation n. 16: 27.879970 eV f = 0.0000 <S**2> = 1.0000
-------------------------------------------------------------
1A -> 4B = -0.553021
1A -> 5B = -0.822582
1A -> 14B = 0.105788
-------------------------------------------------------------
Excitation n. 17: 32.170279 eV f = 0.0000 <S**2> = 0.9972
-------------------------------------------------------------
1A -> 2B = -0.388850
1A -> 6B = -0.905322
1A -> 12B = 0.148551
-------------------------------------------------------------
Excitation n. 18: 33.115602 eV f = 0.0000 <S**2> = 0.9958
-------------------------------------------------------------
2A -> 12B = -0.991797
-------------------------------------------------------------
Excitation n. 19: 38.200792 eV f = 0.0000 <S**2> = 1.0000
-------------------------------------------------------------
2A -> 13B = -0.996690
-------------------------------------------------------------
Excitation n. 20: 38.200792 eV f = 0.0000 <S**2> = 1.0000
-------------------------------------------------------------
2A -> 14B = -0.996690
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 = -0.6333325477
-------------------------------------------------------------------------------
Total CPU time for G0W0 = 0.541 seconds
Total CPU time for QuAcK = 21.085 seconds
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