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sfBSE/output/H2/BSE/h2_bse_43.out

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BSE output H2
2021-01-18 09:35:59 +01:00
210 significant shell pairs computed in 0.000105 seconds
0
Computed Electron repulsion integrals Integrals in parallel in 3.596201 seconds
******************************************************************************************
* QuAcK QuAcK QuAcK *
* __ __ __ __ __ __ __ __ __ *
* <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ *
* ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / *
*|--------------------------------------------------------------------------------------|*
******************************************************************************************
----------------------
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 4.9132879262
------------------
Nuclear repulsion energy = 0.2035296964
------------------
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 = 1.194 seconds
Lowdin orthogonalization
************************************************
* Unrestricted Hartree-Fock calculation *
************************************************
----------------------------------------------------------
| # | E(UHF) | Ex(UHF) | Conv |
----------------------------------------------------------
| 1 | -0.8453004236 | -0.4241487154 | 1.000000 |
| 2 | -0.8873256165 | -0.4132998126 | 0.057951 |
| 3 | -0.9349849368 | -0.4705629084 | 0.071167 |
| 4 | -0.9791775708 | -0.5444320701 | 0.049660 |
| 5 | -0.9958290896 | -0.5882827601 | 0.023604 |
| 6 | -0.9995942267 | -0.6080044786 | 0.009797 |
| 7 | -1.0003053578 | -0.6165031685 | 0.003977 |
| 8 | -1.0004330323 | -0.6201653910 | 0.001637 |
| 9 | -1.0004556943 | -0.6217428444 | 0.000694 |
| 10 | -1.0004597143 | -0.6224204627 | 0.000300 |
| 11 | -1.0004604287 | -0.6227106063 | 0.000129 |
| 12 | -1.0004605559 | -0.6228344837 | 0.000055 |
| 13 | -1.0004605785 | -0.6228872508 | 0.000023 |
| 14 | -1.0004605826 | -0.6229096870 | 0.000010 |
| 15 | -1.0004605833 | -0.6229192135 | 0.000004 |
| 16 | -1.0004605834 | -0.6229232543 | 0.000002 |
| 17 | -1.0004605835 | -0.6229249669 | 0.000001 |
| 18 | -1.0004605835 | -0.6229256923 | 0.000000 |
| 19 | -1.0004605835 | -0.6229259994 | 0.000000 |
| 20 | -1.0004605835 | -0.6229261293 | 0.000000 |
----------------------------------------------------------
-------------------------------------------------
Summary
-------------------------------------------------
One-electron energy: -1.4084055854 au
One-electron a energy: -0.7042027927 au
One-electron b energy: -0.7042027927 au
Kinetic energy: 0.9954471392 au
Kinetic a energy: 0.4977235696 au
Kinetic b energy: 0.4977235696 au
Potential energy: -2.4038527246 au
Potential a energy: -1.2019263623 au
Potential b energy: -1.2019263623 au
-------------------------------------------------
Two-electron energy: 0.2044153055 au
Two-electron aa energy: -0.0000000000 au
Two-electron ab energy: 0.2044153055 au
Two-electron bb energy: -0.0000000000 au
Hartree energy: 0.8273414349 au
Hartree aa energy: 0.3114630647 au
Hartree ab energy: 0.2044153055 au
Hartree bb energy: 0.3114630647 au
Exchange energy: -0.6229261293 au
Exchange a energy: -0.3114630647 au
Exchange b energy: -0.3114630647 au
-------------------------------------------------
Electronic energy: -1.2039902799 au
Nuclear repulsion: 0.2035296964 au
UHF energy: -1.0004605835 au
-------------------------------------------------
UHF HOMO a energy: -13.599910 eV
UHF LUMO a energy: 1.380601 eV
UHF HOMOa-LUMOa gap: 14.980511 eV
-------------------------------------------------
UHF HOMO b energy: -13.599910 eV
UHF LUMO b energy: 1.380601 eV
UHF HOMOb-LUMOb gap : 14.980511 eV
-------------------------------------------------
S (exact) : 1.000000
S : 2.220942
<S**2> (exact) : 0.000000
<S**2> : 0.983146
-------------------------------------------------
Dipole moment (Debye)
X Y Z Tot.
-0.000000 -0.000000 0.000000 0.000000
-------------------------------------------------
-----------------------------------------
UHF spin-up orbital coefficients
-----------------------------------------
1 2 3 4 5
1 -0.02694894 0.73390543 -0.04745888 -0.00199000 0.14198800
2 0.00261500 0.02137218 0.01511662 -0.38324041 -0.01662087
3 0.00926898 -0.77797150 -0.02614380 3.12757462 0.22844262
4 0.00341975 0.89492589 -0.31025245 -1.99988921 -0.11118543
5 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
6 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
7 0.00000370 -0.00040879 -0.04065379 0.08295469 -0.36964755
8 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
9 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
10 -0.00111312 0.00115125 0.15652729 -0.30140617 1.34683532
11 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
12 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
13 -0.00195651 -0.00219059 -0.11013058 0.17244321 -0.78212170
14 -0.00016895 0.00873510 -0.00138553 -0.02572588 -0.00339491
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
16 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
17 -0.00016895 0.00873510 -0.00138553 -0.02572588 -0.00339491
18 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
19 -0.00006064 0.00866469 0.00400895 -0.02640167 -0.00017223
20 -0.00005125 0.07818233 0.01639111 -0.33979711 -0.01780076
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
22 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
23 -0.00005125 0.07818233 0.01639111 -0.33979711 -0.01780076
24 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
25 -0.00115806 0.07830698 -0.01011090 -0.33493617 -0.03997984
26 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
27 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
28 0.00016559 -0.00021200 -0.02575016 0.05374962 -0.23979281
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 0.00016559 -0.00021200 -0.02575016 0.05374962 -0.23979281
34 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
35 0.00019183 -0.00045763 -0.05999779 0.12051218 -0.53791593
36 -1.00840719 -0.12201160 0.09809930 -0.04424390 0.09742658
37 0.00525335 0.00504465 0.25901225 -0.01037918 0.02202523
38 0.00653232 -0.06899776 -2.70245061 -0.02846032 0.01245112
39 0.00227085 -0.05950435 2.14552721 0.34156151 -0.07464239
40 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
41 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
42 0.00057112 -0.00590856 0.05305787 -0.07833175 0.45184402
43 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
44 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
45 -0.00207330 0.01493389 -0.18961479 0.29293366 -1.62769925
46 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
47 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
48 0.00122339 -0.01580649 0.11961240 -0.19929551 1.01369708
49 -0.00072607 0.00027930 0.02406019 0.00209172 -0.00113450
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
51 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
52 -0.00072607 0.00027930 0.02406019 0.00209172 -0.00113450
53 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
54 -0.00067360 0.00145852 0.02445584 -0.00449170 0.00017116
55 -0.00066349 0.00890624 0.28569986 -0.01474907 0.00460324
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
58 -0.00066349 0.00890624 0.28569986 -0.01474907 0.00460324
59 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
60 -0.00091206 0.00454182 0.28229096 0.01927916 -0.00795410
61 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
62 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
63 0.00035757 -0.00362516 0.03418650 -0.04972358 0.29231090
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 0.00035757 -0.00362516 0.03418650 -0.04972358 0.29231090
69 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
70 0.00083230 -0.00775708 0.07665816 -0.11450928 0.65467115
6 7 8 9 10
1 0.00000000 0.00000000 0.00000000 0.00000000 -0.11321887
2 0.00000000 0.00000000 0.00000000 0.00000000 -0.09916049
3 0.00000000 0.00000000 0.00000000 0.00000000 0.70239461
4 0.00000000 0.00000000 0.00000000 0.00000000 -0.68113501
5 -0.33456189 0.04368578 -0.66894344 -0.25437966 0.00000000
6 0.04368578 0.33456189 -0.25437966 0.66894344 0.00000000
7 0.00000000 0.00000000 0.00000000 0.00000000 -0.65299066
8 1.21935228 -0.15921825 2.43598644 0.92633452 0.00000000
9 -0.15921825 -1.21935228 0.92633452 -2.43598644 0.00000000
10 0.00000000 0.00000000 0.00000000 0.00000000 2.37793802
11 -0.61663073 0.08051723 -1.32483031 -0.50379429 0.00000000
12 0.08051723 0.61663073 -0.50379429 1.32483031 0.00000000
13 0.00000000 0.00000000 0.00000000 0.00000000 -1.41184758
14 0.00000000 0.00000000 0.00000000 0.00000000 -0.00091411
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
16 0.00285137 -0.00037232 -0.00139896 -0.00053198 0.00000000
17 0.00000000 0.00000000 0.00000000 0.00000000 -0.00091411
18 -0.00037232 -0.00285137 -0.00053198 0.00139896 0.00000000
19 0.00000000 0.00000000 0.00000000 0.00000000 -0.01059368
20 0.00000000 0.00000000 0.00000000 0.00000000 -0.08430579
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
22 -0.01332205 0.00173954 0.00662816 0.00252050 0.00000000
23 0.00000000 0.00000000 0.00000000 0.00000000 -0.08430579
24 0.00173954 0.01332205 0.00252050 -0.00662816 0.00000000
25 0.00000000 0.00000000 0.00000000 0.00000000 -0.02922375
26 -0.48890012 0.06383866 -0.97519405 -0.37083782 0.00000000
27 0.02854952 0.21864278 -0.16584372 0.43612004 0.00000000
28 0.00000000 0.00000000 0.00000000 0.00000000 -0.42374155
29 -0.21864278 0.02854952 -0.43612004 -0.16584372 0.00000000
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
31 -0.21996863 0.02872264 -0.43551024 -0.16561183 0.00000000
32 0.06383866 0.48890012 -0.37083782 0.97519405 0.00000000
33 0.00000000 0.00000000 0.00000000 0.00000000 -0.42374155
34 0.02872264 0.21996863 -0.16561183 0.43551024 0.00000000
35 0.00000000 0.00000000 0.00000000 0.00000000 -0.94451010
36 0.00000000 0.00000000 0.00000000 0.00000000 0.17753275
37 0.00000000 0.00000000 0.00000000 0.00000000 0.12599310
38 0.00000000 0.00000000 0.00000000 0.00000000 -0.82388219
39 0.00000000 0.00000000 0.00000000 0.00000000 0.69493967
40 -0.66237666 0.08649055 0.26665701 0.10140188 0.00000000
41 0.08649055 0.66237666 0.10140188 -0.26665701 0.00000000
42 0.00000000 0.00000000 0.00000000 0.00000000 -0.51464972
43 2.39193744 -0.31232982 -0.95993290 -0.36503445 0.00000000
44 -0.31232982 -2.39193744 -0.36503445 0.95993290 0.00000000
45 0.00000000 0.00000000 0.00000000 0.00000000 1.85419501
46 -1.34182830 0.17521068 0.59331403 0.22562000 0.00000000
47 0.17521068 1.34182830 0.22562000 -0.59331403 0.00000000
48 0.00000000 0.00000000 0.00000000 0.00000000 -1.17920451
49 0.00000000 0.00000000 0.00000000 0.00000000 0.00103170
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
51 -0.00130554 0.00017047 -0.00323471 -0.00123007 0.00000000
52 0.00000000 0.00000000 0.00000000 0.00000000 0.00103170
53 0.00017047 0.00130554 -0.00123007 0.00323471 0.00000000
54 0.00000000 0.00000000 0.00000000 0.00000000 0.01311065
55 0.00000000 0.00000000 0.00000000 0.00000000 0.10638434
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 0.00629767 -0.00082233 0.01577789 0.00599987 0.00000000
58 0.00000000 0.00000000 0.00000000 0.00000000 0.10638434
59 -0.00082233 -0.00629767 0.00599987 -0.01577789 0.00000000
60 0.00000000 0.00000000 0.00000000 0.00000000 0.03443947
61 -0.96423052 0.12590544 0.38685082 0.14710807 0.00000000
62 0.05630663 0.43121700 0.06578873 -0.17300495 0.00000000
63 0.00000000 0.00000000 0.00000000 0.00000000 -0.33329059
64 -0.43121700 0.05630663 0.17300495 0.06578873 0.00000000
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
66 -0.43185229 0.05638958 0.17153617 0.06523020 0.00000000
67 0.12590544 0.96423052 0.14710807 -0.38685082 0.00000000
68 0.00000000 0.00000000 0.00000000 0.00000000 -0.33329059
69 0.05638958 0.43185229 0.06523020 -0.17153617 0.00000000
70 0.00000000 0.00000000 0.00000000 0.00000000 -0.74109649
11 12 13 14 15
1 1.10364365 2.76498942 0.00000000 0.00000000 -0.14198740
2 0.44648582 1.21029901 0.00000000 0.00000000 0.09085017
3 -2.36587027 -6.25175890 0.00000000 0.00000000 0.10364928
4 0.07411400 0.64331606 0.00000000 0.00000000 0.27094701
5 0.00000000 0.00000000 0.24240129 0.74835493 0.00000000
6 0.00000000 0.00000000 -0.74835493 0.24240129 0.00000000
7 0.11148319 -0.06150844 0.00000000 0.00000000 0.78951192
8 0.00000000 0.00000000 -0.91425473 -2.82253871 0.00000000
9 0.00000000 0.00000000 2.82253871 -0.91425473 0.00000000
10 -0.39670074 0.22215347 0.00000000 0.00000000 -2.94940099
11 0.00000000 0.00000000 0.15137582 0.46733597 0.00000000
12 0.00000000 0.00000000 -0.46733597 0.15137582 0.00000000
13 0.14783389 -0.03225974 0.00000000 0.00000000 0.73714304
14 0.01650164 0.06071947 0.00000000 0.00000000 -0.03462127
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
16 0.00000000 0.00000000 -0.00706583 -0.02181403 0.00000000
17 0.01650164 0.06071947 0.00000000 0.00000000 -0.03462127
18 0.00000000 0.00000000 0.02181403 -0.00706583 0.00000000
19 0.03589122 0.05246318 0.00000000 0.00000000 0.04390505
20 0.39141891 0.91844543 0.00000000 0.00000000 0.12077547
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
22 0.00000000 0.00000000 0.04485070 0.13846562 0.00000000
23 0.39141891 0.91844543 0.00000000 0.00000000 0.12077547
24 0.00000000 0.00000000 -0.13846562 0.04485070 0.00000000
25 0.28323036 0.96806337 0.00000000 0.00000000 -0.42300215
26 0.00000000 0.00000000 0.35839493 1.10645702 0.00000000
27 0.00000000 0.00000000 -0.49482262 0.16027908 0.00000000
28 0.07625757 -0.04216294 0.00000000 0.00000000 0.52179040
29 0.00000000 0.00000000 0.16027908 0.49482262 0.00000000
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
31 0.00000000 0.00000000 0.16142599 0.49836340 0.00000000
32 0.00000000 0.00000000 -1.10645702 0.35839493 0.00000000
33 0.07625757 -0.04216294 0.00000000 0.00000000 0.52179040
34 0.00000000 0.00000000 -0.49836340 0.16142599 0.00000000
35 0.16240079 -0.09045625 0.00000000 0.00000000 1.15652275
36 2.64738706 -1.14114631 0.00000000 0.00000000 -0.01497708
37 1.19833513 -0.54740703 0.00000000 0.00000000 -0.15144505
38 -6.18628670 2.75661898 0.00000000 0.00000000 0.32099785
39 0.63289887 -0.43550163 0.00000000 0.00000000 -0.29737976
40 0.00000000 0.00000000 0.63197098 1.95105643 0.00000000
41 0.00000000 0.00000000 -1.95105643 0.63197098 0.00000000
42 -0.02901126 -0.11208287 0.00000000 0.00000000 2.03891470
43 0.00000000 0.00000000 -2.39902691 -7.40641105 0.00000000
44 0.00000000 0.00000000 7.40641105 -2.39902691 0.00000000
45 0.09972797 0.39862912 0.00000000 0.00000000 -7.74157155
46 0.00000000 0.00000000 0.45128196 1.39322309 0.00000000
47 0.00000000 0.00000000 -1.39322309 0.45128196 0.00000000
48 -0.05609688 -0.10423085 0.00000000 0.00000000 1.61026236
49 0.05236096 -0.03100621 0.00000000 0.00000000 0.01868291
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
51 0.00000000 0.00000000 0.00316723 0.00977805 0.00000000
52 0.05236096 -0.03100621 0.00000000 0.00000000 0.01868291
53 0.00000000 0.00000000 -0.00977805 0.00316723 0.00000000
54 0.06015921 -0.00842610 0.00000000 0.00000000 -0.02582846
55 0.90005449 -0.34929297 0.00000000 0.00000000 -0.11046915
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 0.00000000 0.00000000 -0.02078091 -0.06415599 0.00000000
58 0.90005449 -0.34929297 0.00000000 0.00000000 -0.11046915
59 0.00000000 0.00000000 0.06415599 -0.02078091 0.00000000
60 0.85673516 -0.48374867 0.00000000 0.00000000 0.20820150
61 0.00000000 0.00000000 0.93417004 2.88402238 0.00000000
62 0.00000000 0.00000000 -1.28977402 0.41777354 0.00000000
63 -0.02010700 -0.07735915 0.00000000 0.00000000 1.34454852
64 0.00000000 0.00000000 0.41777354 1.28977402 0.00000000
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
66 0.00000000 0.00000000 0.41821638 1.29114117 0.00000000
67 0.00000000 0.00000000 -2.88402238 0.93417004 0.00000000
68 -0.02010700 -0.07735915 0.00000000 0.00000000 1.34454852
69 0.00000000 0.00000000 -1.29114117 0.41821638 0.00000000
70 -0.04198748 -0.16378769 0.00000000 0.00000000 3.00254059
16 17 18 19 20
1 0.00000000 0.00000000 0.16632616 0.00000000 0.00000000
2 0.00000000 0.00000000 0.18361784 0.00000000 0.00000000
3 0.00000000 0.00000000 -0.61503673 0.00000000 0.00000000
4 0.00000000 0.00000000 0.17145894 0.00000000 0.00000000
5 2.06471145 0.08214893 0.00000000 0.00000000 0.00000000
6 -0.08214893 2.06471145 0.00000000 0.00000000 0.00000000
7 0.00000000 0.00000000 1.77153911 0.00000000 0.00000000
8 -7.79935438 -0.31031389 0.00000000 0.00000000 0.00000000
9 0.31031389 -7.79935438 0.00000000 0.00000000 0.00000000
10 0.00000000 0.00000000 -6.71297458 0.00000000 0.00000000
11 1.45676620 0.05796054 0.00000000 0.00000000 0.00000000
12 -0.05796054 1.45676620 0.00000000 0.00000000 0.00000000
13 0.00000000 0.00000000 1.23137847 0.00000000 0.00000000
14 0.00000000 0.00000000 0.01305732 0.00611760 -0.00000693
15 0.00000000 0.00000000 0.00000000 0.00000800 0.00706400
16 0.01009349 0.00040159 0.00000000 0.00000000 0.00000000
17 0.00000000 0.00000000 0.01305732 -0.00611760 0.00000693
18 -0.00040159 0.01009349 0.00000000 0.00000000 0.00000000
19 0.00000000 0.00000000 -0.02263894 0.00000000 0.00000000
20 0.00000000 0.00000000 -0.01089764 -0.04275040 0.00004841
21 0.00000000 0.00000000 0.00000000 -0.00005590 -0.04936391
22 -0.06696725 -0.00266443 0.00000000 0.00000000 0.00000000
23 0.00000000 0.00000000 -0.01089764 0.04275040 -0.00004841
24 0.00266443 -0.06696725 0.00000000 0.00000000 0.00000000
25 0.00000000 0.00000000 0.22389295 0.00000000 0.00000000
26 3.04843888 0.12128862 0.00000000 0.00000000 0.00000000
27 -0.05424192 1.36330331 0.00000000 0.00000000 0.00000000
28 0.00000000 0.00000000 1.16591817 -0.00010615 0.00000012
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31 0.15764353 0.00000000 0.00000000 0.00000000 0.00000000
32 4.97777086 0.00000000 0.00000000 0.00000000 0.00000000
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36 0.00000000 0.15787453 2.73630635 -59.74796888 48.46849333
37 0.00000000 -0.01491597 -0.54743930 28.98544600 -23.39221739
38 0.00000000 -0.20795144 -1.86805136 35.14531819 -28.80880129
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43 0.13893464 0.00000000 0.00000000 0.00000000 0.00000000
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47 -0.16950514 0.00000000 0.00000000 0.00000000 0.00000000
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49 0.00000000 0.00132708 -0.11002862 -3.87893828 3.11636247
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51 -0.00161084 0.00000000 0.00000000 0.00000000 0.00000000
52 0.00000000 0.00132708 -0.11002862 -3.87893828 3.11636247
53 -0.02276925 0.00000000 0.00000000 0.00000000 0.00000000
54 0.00000000 -0.01105385 -0.19806175 -3.84396693 3.16765446
55 0.00000000 0.01979999 0.15964595 -3.57906154 3.00667819
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 0.00144441 0.00000000 0.00000000 0.00000000 0.00000000
58 0.00000000 0.01979999 0.15964595 -3.57906154 3.00667819
59 0.02041670 0.00000000 0.00000000 0.00000000 0.00000000
60 0.00000000 0.03008666 0.25503656 -3.64791801 2.91130430
61 -0.07623217 0.00000000 0.00000000 0.00000000 0.00000000
62 -0.48189090 0.00000000 0.00000000 0.00000000 0.00000000
63 0.00000000 -2.09072031 0.19904228 -0.07702463 -0.06466913
64 -0.03409206 0.00000000 0.00000000 0.00000000 0.00000000
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66 -0.03465372 0.00000000 0.00000000 0.00000000 0.00000000
67 -1.07754081 0.00000000 0.00000000 0.00000000 0.00000000
68 0.00000000 -2.09072031 0.19904228 -0.07702463 -0.06466913
69 -0.48982994 0.00000000 0.00000000 0.00000000 0.00000000
70 0.00000000 -4.66896405 0.40034728 -0.13957579 -0.09972082
-----------------------------------------
UHF spin-down orbital coefficients
-----------------------------------------
1 2 3 4 5
1 1.00840719 0.12201160 -0.09809930 -0.04424390 0.09742658
2 -0.00525335 -0.00504465 -0.25901225 -0.01037918 0.02202523
3 -0.00653232 0.06899776 2.70245061 -0.02846032 0.01245112
4 -0.00227085 0.05950435 -2.14552721 0.34156151 -0.07464239
5 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
6 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
7 0.00057112 -0.00590856 0.05305787 0.07833175 -0.45184402
8 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
9 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
10 -0.00207330 0.01493389 -0.18961479 -0.29293366 1.62769925
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12 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
13 0.00122339 -0.01580649 0.11961240 0.19929551 -1.01369708
14 0.00072607 -0.00027930 -0.02406019 0.00209172 -0.00113450
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
16 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
17 0.00072607 -0.00027930 -0.02406019 0.00209172 -0.00113450
18 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
19 0.00067360 -0.00145852 -0.02445584 -0.00449170 0.00017116
20 0.00066349 -0.00890624 -0.28569986 -0.01474907 0.00460324
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23 0.00066349 -0.00890624 -0.28569986 -0.01474907 0.00460324
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25 0.00091206 -0.00454182 -0.28229096 0.01927916 -0.00795410
26 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
27 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
28 0.00035757 -0.00362516 0.03418650 0.04972358 -0.29231090
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30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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32 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
33 0.00035757 -0.00362516 0.03418650 0.04972358 -0.29231090
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35 0.00083230 -0.00775708 0.07665816 0.11450928 -0.65467115
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37 -0.00261500 -0.02137218 -0.01511662 -0.38324041 -0.01662087
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54 0.00006064 -0.00866469 -0.00400895 -0.02640167 -0.00017223
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57 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
58 0.00005125 -0.07818233 -0.01639111 -0.33979711 -0.01780076
59 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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62 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
63 0.00016559 -0.00021200 -0.02575016 -0.05374962 0.23979281
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70 0.00019183 -0.00045763 -0.05999779 -0.12051218 0.53791593
6 7 8 9 10
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8 1.91471608 -1.46723446 1.00494093 0.21169566 0.00000000
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26 -0.77185450 0.59146708 -0.40498896 -0.08531288 0.00000000
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31 -0.34569237 0.26490181 -0.17957892 -0.03782917 0.00000000
32 0.59146708 0.77185450 0.08531288 -0.40498896 0.00000000
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36 0.00000000 0.00000000 0.00000000 0.00000000 0.11321887
37 0.00000000 0.00000000 0.00000000 0.00000000 0.09916049
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44 -0.74796090 -0.97607629 0.53721231 -2.55020166 0.00000000
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46 -0.49360520 0.37824645 1.38694716 0.29216712 0.00000000
47 0.37824645 0.49360520 -0.29216712 1.38694716 0.00000000
48 0.00000000 0.00000000 0.00000000 0.00000000 -1.41184758
49 0.00000000 0.00000000 0.00000000 0.00000000 0.00091411
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51 -0.00228249 0.00174906 -0.00146455 -0.00030852 0.00000000
52 0.00000000 0.00000000 0.00000000 0.00000000 0.00091411
53 0.00174906 0.00228249 0.00030852 -0.00146455 0.00000000
54 0.00000000 0.00000000 0.00000000 0.00000000 0.01059368
55 0.00000000 0.00000000 0.00000000 0.00000000 0.08430579
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 0.01066413 -0.00817185 0.00693894 0.00146172 0.00000000
58 0.00000000 0.00000000 0.00000000 0.00000000 0.08430579
59 -0.00817185 -0.01066413 -0.00146172 0.00693894 0.00000000
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61 -0.39135845 0.29989543 1.02091763 0.21506123 0.00000000
62 0.13411731 0.17502082 -0.09617831 0.45656824 0.00000000
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67 0.29989543 0.39135845 -0.21506123 1.02091763 0.00000000
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69 0.13493060 0.17608215 -0.09604383 0.45592985 0.00000000
70 0.00000000 0.00000000 0.00000000 0.00000000 -0.94451010
11 12 13 14 15
1 2.64738706 -1.14114631 0.00000000 0.00000000 -0.01497708
2 1.19833513 -0.54740703 0.00000000 0.00000000 -0.15144505
3 -6.18628670 2.75661898 0.00000000 0.00000000 0.32099785
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16 17 18 19 20
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61 62 63 64 65
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2 -3.17718707 -0.53734988 0.00000000 0.00000000 0.00000000
3 -9.45553543 -1.83157803 0.00000000 0.00000000 0.00000000
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60 0.17845575 -0.78307397 0.00000000 0.00000000 0.00000000
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62 0.00000000 0.00000000 0.04555357 0.42517067 -2.08880503
63 -0.44708123 -0.01533740 0.00000000 0.00000000 0.00000000
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68 -0.44708123 -0.01533740 0.00000000 0.00000000 0.00000000
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70 -1.04078692 -0.06875706 0.00000000 0.00000000 0.00000000
66 67 68 69 70
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2 0.00000000 -0.01491597 0.54743930 28.98544597 -23.39221744
3 0.00000000 -0.20795144 1.86805136 35.14531815 -28.80880134
4 0.00000000 0.06729528 0.64448951 16.85594101 -13.48460249
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6 -0.11208107 0.00000000 0.00000000 0.00000000 0.00000000
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27 -0.17008269 0.00000000 0.00000000 0.00000000 0.00000000
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37 0.00000000 1.50469664 0.26206466 23.48820303 28.90812067
38 0.00000000 4.73980326 0.74717314 28.38722479 35.48726066
39 0.00000000 1.76543906 0.39968485 13.68426276 16.69543051
40 1.26190834 0.00000000 0.00000000 0.00000000 0.00000000
41 0.47466934 0.00000000 0.00000000 0.00000000 0.00000000
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45 0.00000000 -1.24185217 9.41535695 0.34280337 -0.15208700
46 0.62478588 0.00000000 0.00000000 0.00000000 0.00000000
47 0.23501446 0.00000000 0.00000000 0.00000000 0.00000000
48 0.00000000 0.18097823 -0.77407493 -0.00716249 -0.00695139
49 0.00000000 0.28543465 0.06959690 -3.14611148 -3.85467739
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
51 0.00658448 0.00000000 0.00000000 0.00000000 0.00000000
52 0.00000000 0.28543465 0.06959690 -3.14611148 -3.85467739
53 0.00247677 0.00000000 0.00000000 0.00000000 0.00000000
54 0.00000000 0.36426110 0.04143888 -3.10118472 -3.89762210
55 0.00000000 -0.44674690 -0.08412715 -2.87542256 -3.68490044
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 -0.00573866 0.00000000 0.00000000 0.00000000 0.00000000
58 0.00000000 -0.44674690 -0.08412715 -2.87542256 -3.68490044
59 -0.00215861 0.00000000 0.00000000 0.00000000 0.00000000
60 0.00000000 -0.53096679 -0.06180102 -2.96264622 -3.60589898
61 4.67071004 0.00000000 0.00000000 0.00000000 0.00000000
62 0.78570819 0.00000000 0.00000000 0.00000000 0.00000000
63 0.00000000 0.28579096 -2.32783757 -0.08880727 0.04730751
64 2.08880503 0.00000000 0.00000000 0.00000000 0.00000000
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
66 2.09083426 0.00000000 0.00000000 0.00000000 0.00000000
67 1.75689692 0.00000000 0.00000000 0.00000000 0.00000000
68 0.00000000 0.28579096 -2.32783757 -0.08880727 0.04730751
69 0.78647149 0.00000000 0.00000000 0.00000000 0.00000000
70 0.00000000 0.67649624 -5.20445095 -0.15727328 0.06864998
---------------------------------------
UHF spin-up orbital energies
---------------------------------------
1
1 -0.49978748
2 0.05073614
3 0.25350387
4 0.35635436
5 0.43709171
6 0.46253155
7 0.46253155
8 0.56234804
9 0.56234804
10 0.73396116
11 1.10682373
12 1.23662191
13 1.81095035
14 1.81095035
15 1.85620262
16 1.89903878
17 1.89903878
18 1.90949833
19 2.06787878
20 2.06787878
21 2.06871191
22 2.06871191
23 2.06968098
24 2.11261426
25 2.11261426
26 2.13730506
27 2.13730506
28 2.42048261
29 3.07863763
30 3.15506937
31 4.42783985
32 4.42783985
33 4.49169329
34 4.49169329
35 4.52711902
36 4.57963654
37 6.05461232
38 6.05461232
39 6.05461344
40 6.05461344
41 6.05560718
42 6.05560718
43 6.06806124
44 6.08614686
45 6.08614686
46 6.08616833
47 6.08616833
48 6.08709752
49 6.08709752
50 6.10346827
51 8.10002431
52 8.11687619
53 8.11687619
54 8.12023062
55 8.12023062
56 8.16423878
57 8.16423878
58 8.17274819
59 8.17274819
60 8.30040433
61 9.64664642
62 9.69999669
63 9.70076492
64 9.70076492
65 9.74726021
66 9.74726021
67 9.76673160
68 9.79868932
69 22.53359363
70 22.59074271
---------------------------------------
UHF spin-down orbital energies
---------------------------------------
1
1 -0.49978748
2 0.05073614
3 0.25350387
4 0.35635436
5 0.43709171
6 0.46253155
7 0.46253155
8 0.56234804
9 0.56234804
10 0.73396116
11 1.10682373
12 1.23662191
13 1.81095035
14 1.81095035
15 1.85620262
16 1.89903878
17 1.89903878
18 1.90949833
19 2.06787878
20 2.06787878
21 2.06871191
22 2.06871191
23 2.06968098
24 2.11261426
25 2.11261426
26 2.13730506
27 2.13730506
28 2.42048261
29 3.07863763
30 3.15506937
31 4.42783985
32 4.42783985
33 4.49169329
34 4.49169329
35 4.52711902
36 4.57963654
37 6.05461232
38 6.05461232
39 6.05461344
40 6.05461344
41 6.05560718
42 6.05560718
43 6.06806124
44 6.08614686
45 6.08614686
46 6.08616833
47 6.08616833
48 6.08709752
49 6.08709752
50 6.10346827
51 8.10002431
52 8.11687619
53 8.11687619
54 8.12023062
55 8.12023062
56 8.16423878
57 8.16423878
58 8.17274819
59 8.17274819
60 8.30040433
61 9.64664642
62 9.69999669
63 9.70076492
64 9.70076492
65 9.74726021
66 9.74726021
67 9.76673160
68 9.79868932
69 22.53359363
70 22.59074271
Total CPU time for UHF = 1.733 seconds
AO to MO transformation... Please be patient
Total CPU time for AO to MO transformation = 15.896 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 | 0.554879 | 15.099033 |
| 2 | 0.558610 | 15.200558 |
| 3 | 0.794503 | 21.619533 |
| 4 | 0.798855 | 21.737959 |
| 5 | 0.856789 | 23.314423 |
| 6 | 0.857970 | 23.346546 |
| 7 | 0.966267 | 26.293458 |
| 8 | 0.988433 | 26.896625 |
| 9 | 0.998146 | 27.160927 |
| 10 | 0.998146 | 27.160927 |
| 11 | 1.014927 | 27.617578 |
| 12 | 1.014927 | 27.617578 |
| 13 | 1.080769 | 29.409225 |
| 14 | 1.080769 | 29.409225 |
| 15 | 1.083654 | 29.487725 |
| 16 | 1.083654 | 29.487725 |
| 17 | 1.260788 | 34.307793 |
| 18 | 1.263183 | 34.372954 |
| 19 | 1.661760 | 45.218805 |
| 20 | 1.667823 | 45.383783 |
-------------------------------------------------------------
*** 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| -13.599910 -13.599910| 0.062934 0.062934| 0.961136 0.961136| -13.539421 -13.539421|
| 2| 1.380601 1.380601| -0.816590 -0.816590| 0.979771 0.979771| 0.580529 0.580529|
| 3| 6.898192 6.898192| -0.163603 -0.163603| 0.993581 0.993581| 6.735639 6.735639|
| 4| 9.696896 9.696896| -0.961687 -0.961687| 0.968452 0.968452| 8.765549 8.765549|
| 5| 11.893871 11.893871| -0.555582 -0.555582| 0.976375 0.976375| 11.351416 11.351416|
| 6| 12.586125 12.586125| -0.356208 -0.356208| 0.987676 0.987676| 12.234306 12.234306|
| 7| 12.586125 12.586125| -0.356208 -0.356208| 0.987676 0.987676| 12.234306 12.234306|
| 8| 15.302270 15.302270| -0.592883 -0.592883| 0.976760 0.976760| 14.723165 14.723165|
| 9| 15.302270 15.302270| -0.592883 -0.592883| 0.976760 0.976760| 14.723165 14.723165|
| 10| 19.972100 19.972100| -0.681792 -0.681792| 0.960649 0.960649| 19.317137 19.317137|
| 11| 30.118208 30.118208| -0.897196 -0.897196| 0.485364 0.485364| 29.682742 29.682742|
| 12| 33.650196 33.650196| -0.008847 -0.008847| 0.246955 0.246955| 33.648011 33.648011|
| 13| 49.278469 49.278469| -0.963205 -0.963205| 0.667608 0.667608| 48.635426 48.635426|
| 14| 49.278469 49.278469| -0.963205 -0.963205| 0.667608 0.667608| 48.635426 48.635426|
| 15| 50.509846 50.509846| -0.737485 -0.737485| 0.880757 0.880757| 49.860301 49.860301|
| 16| 51.675477 51.675477| -1.019266 -1.019266| 0.917229 0.917229| 50.740577 50.740577|
| 17| 51.675477 51.675477| -1.019266 -1.019266| 0.917229 0.917229| 50.740577 50.740577|
| 18| 51.960096 51.960096| -0.636663 -0.636663| 0.487992 0.487992| 51.649410 51.649410|
| 19| 56.269848 56.269848| -0.601987 -0.601987| 0.951676 0.951676| 55.696951 55.696951|
| 20| 56.269848 56.269848| -0.601987 -0.601987| 0.951676 0.951676| 55.696951 55.696951|
| 21| 56.292518 56.292518| -0.578837 -0.578837| 0.918738 0.918738| 55.760719 55.760719|
| 22| 56.292518 56.292518| -0.578837 -0.578837| 0.918738 0.918738| 55.760719 55.760719|
| 23| 56.318888 56.318888| -0.648149 -0.648149| 0.642083 0.642083| 55.902723 55.902723|
| 24| 57.487162 57.487162| -0.702178 -0.702178| 0.946999 0.946999| 56.822200 56.822200|
| 25| 57.487162 57.487162| -0.702178 -0.702178| 0.946999 0.946999| 56.822200 56.822200|
| 26| 58.159033 58.159033| -0.649131 -0.649131| 0.799305 0.799305| 57.640179 57.640179|
| 27| 58.159033 58.159033| -0.649131 -0.649131| 0.799305 0.799305| 57.640179 57.640179|
| 28| 65.864687 65.864687| -0.998008 -0.998008| 0.247522 0.247522| 65.617657 65.617657|
| 29| 83.773997 83.773997| -0.242851 -0.242851| 0.394030 0.394030| 83.678306 83.678306|
| 30| 85.853810 85.853810| -0.439337 -0.439337| 0.188438 0.188438| 85.771023 85.771023|
| 31| 120.487660 120.487660| -0.646339 -0.646339| 0.629476 0.629476| 120.080805 120.080805|
| 32| 120.487660 120.487660| -0.646339 -0.646339| 0.629476 0.629476| 120.080805 120.080805|
| 33| 122.225200 122.225200| -0.852152 -0.852152| 0.607152 0.607152| 121.707814 121.707814|
| 34| 122.225200 122.225200| -0.852152 -0.852152| 0.607152 0.607152| 121.707814 121.707814|
| 35| 123.189183 123.189183| -0.566463 -0.566463| 0.857313 0.857313| 122.703547 122.703547|
| 36| 124.618258 124.618258| -0.644136 -0.644136| 0.889797 0.889797| 124.045108 124.045108|
| 37| 164.754393 164.754393| -0.826264 -0.826264| 0.955998 0.955998| 163.964486 163.964486|
| 38| 164.754393 164.754393| -0.826264 -0.826264| 0.955998 0.955998| 163.964486 163.964486|
| 39| 164.754424 164.754424| -0.829238 -0.829238| 0.956300 0.956300| 163.961423 163.961423|
| 40| 164.754424 164.754424| -0.829238 -0.829238| 0.956300 0.956300| 163.961423 163.961423|
| 41| 164.781465 164.781465| -0.812884 -0.812884| 0.953623 0.953623| 164.006280 164.006280|
| 42| 164.781465 164.781465| -0.812884 -0.812884| 0.953623 0.953623| 164.006280 164.006280|
| 43| 165.120357 165.120357| -0.809004 -0.809004| 0.929456 0.929456| 164.368423 164.368423|
| 44| 165.612491 165.612491| -0.864515 -0.864515| 0.953918 0.953918| 164.787816 164.787816|
| 45| 165.612491 165.612491| -0.864515 -0.864515| 0.953918 0.953918| 164.787816 164.787816|
| 46| 165.613076 165.613076| -0.867351 -0.867351| 0.954215 0.954215| 164.785437 164.785437|
| 47| 165.613076 165.613076| -0.867351 -0.867351| 0.954215 0.954215| 164.785437 164.785437|
| 48| 165.638360 165.638360| -0.857849 -0.857849| 0.913787 0.913787| 164.854469 164.854469|
| 49| 165.638360 165.638360| -0.857849 -0.857849| 0.913787 0.913787| 164.854469 164.854469|
| 50| 166.083831 166.083831| -0.842184 -0.842184| 0.912294 0.912294| 165.315512 165.315512|
| 51| 220.412888 220.412888| -1.999890 -1.999890| 0.881395 0.881395| 218.650196 218.650196|
| 52| 220.871451 220.871451| -2.187418 -2.187418| 0.851662 0.851662| 219.008510 219.008510|
| 53| 220.871451 220.871451| -2.187418 -2.187418| 0.851662 0.851662| 219.008510 219.008510|
| 54| 220.962730 220.962730| -2.275322 -2.275322| 0.866256 0.866256| 218.991719 218.991719|
| 55| 220.962730 220.962730| -2.275322 -2.275322| 0.866256 0.866256| 218.991719 218.991719|
| 56| 222.160253 222.160253| -2.368886 -2.368886| 0.859787 0.859787| 220.123516 220.123516|
| 57| 222.160253 222.160253| -2.368886 -2.368886| 0.859787 0.859787| 220.123516 220.123516|
| 58| 222.391806 222.391806| -2.333563 -2.333563| 0.848530 0.848530| 220.411707 220.411707|
| 59| 222.391806 222.391806| -2.333563 -2.333563| 0.848530 0.848530| 220.411707 220.411707|
| 60| 225.865506 225.865506| -2.933798 -2.933798| 0.735829 0.735829| 223.706732 223.706732|
| 61| 262.498620 262.498620| -2.646527 -2.646527| 0.622448 0.622448| 260.851294 260.851294|
| 62| 263.950354 263.950354| -2.660344 -2.660344| 0.739972 0.739972| 261.981776 261.981776|
| 63| 263.971259 263.971259| -1.770801 -1.770801| 0.908379 0.908379| 262.362700 262.362700|
| 64| 263.971259 263.971259| -1.770801 -1.770801| 0.908379 0.908379| 262.362700 262.362700|
| 65| 265.236460 265.236460| -1.855985 -1.855985| 0.873200 0.873200| 263.615814 263.615814|
| 66| 265.236460 265.236460| -1.855985 -1.855985| 0.873200 0.873200| 263.615814 263.615814|
| 67| 265.766304 265.766304| -2.114803 -2.114803| 0.773898 0.773898| 264.129661 264.129661|
| 68| 266.635918 266.635918| -1.876048 -1.876048| 0.878744 0.878744| 264.987351 264.987351|
| 69| 613.170315 613.170315| -1.024936 -1.024936| 0.963068 0.963068| 612.183231 612.183231|
| 70| 614.725420 614.725420| -1.091992 -1.091992| 0.957787 0.957787| 613.679524 613.679524|
--------------------------------------------------------------------------------------------------------------------------------
UG0W0 HOMO energy: -13.539421 eV
UG0W0 LUMO energy: 0.580529 eV
UG0W0 HOMO-LUMO gap : 14.119951 eV
--------------------------------------------------------------------------------------------------------------------------------
RPA@UG0W0 total energy : -1.029192 au
RPA@UG0W0 correlation energy: -0.028731 au
GM@UG0W0 total energy : -1.055269 au
GM@UG0W0 correlation energy: -0.054809 au
--------------------------------------------------------------------------------------------------------------------------------
-------------------------------------------------------------
BSE@UGW calculation: spin-conserved manifold
-------------------------------------------------------------
| State | Excitation energy (au) | Excitation energy (eV) |
-------------------------------------------------------------
| 1 | 0.318446 | 8.665348 |
| 2 | 0.322629 | 8.779187 |
| 3 | 0.479269 | 13.041567 |
| 4 | 0.487144 | 13.255862 |
| 5 | 0.594254 | 16.170482 |
| 6 | 0.594254 | 16.170482 |
| 7 | 0.597117 | 16.248386 |
| 8 | 0.611510 | 16.640046 |
| 9 | 0.611510 | 16.640046 |
| 10 | 0.620647 | 16.888673 |
| 11 | 0.639363 | 17.397963 |
| 12 | 0.639985 | 17.414883 |
| 13 | 0.831988 | 22.639556 |
| 14 | 0.831988 | 22.639556 |
| 15 | 0.834249 | 22.701061 |
| 16 | 0.834249 | 22.701061 |
| 17 | 0.946912 | 25.766780 |
| 18 | 0.952654 | 25.923026 |
| 19 | 1.237753 | 33.680965 |
| 20 | 1.240467 | 33.754839 |
-------------------------------------------------------------
---------------------------------------------------------------
Transition dipole moment (au)
---------------------------------------------------------------
# X Y Z dip. str. osc. str.
---------------------------------------------------------------
1 -0.000000 0.000000 -0.000000 0.000000 0.000000
2 0.000000 -0.000000 0.755826 0.571274 0.122873
3 -0.000000 -0.000000 -0.496120 0.246135 0.078643
4 -0.000000 -0.000000 -0.000000 0.000000 0.000000
5 0.000000 0.000000 0.000000 0.000000 0.000000
6 -0.000000 0.000000 0.000000 0.000000 0.000000
7 0.000000 -0.000000 -1.014419 1.029046 0.409641
8 1.337427 -0.033790 0.000000 1.789853 0.729676
9 0.033790 1.337427 -0.000000 1.789853 0.729676
10 0.000000 0.000000 -0.000000 0.000000 0.000000
11 0.000000 0.000000 -0.000000 0.000000 0.000000
12 0.000000 0.000000 -0.036348 0.001321 0.000564
13 0.030274 0.043079 -0.000000 0.002772 0.001538
14 0.043079 -0.030274 0.000000 0.002772 0.001538
15 0.000000 0.000000 -0.000000 0.000000 0.000000
16 0.000000 -0.000000 -0.000000 0.000000 0.000000
17 0.000000 -0.000000 -0.000000 0.000000 0.000000
18 -0.000000 0.000000 -0.271921 0.073941 0.046960
19 -0.000000 -0.000000 -0.005620 0.000032 0.000026
20 0.000000 0.000000 -0.000000 0.000000 0.000000
---------------------------------------------------------------
-------------------------------------------------------------
Excitation n. 1: 8.665348 eV f = 0.0000 <S**2> = 0.2020
-------------------------------------------------------------
1A -> 2A = -0.698959
1B -> 2B = -0.698959
-------------------------------------------------------------
Excitation n. 2: 8.779187 eV f = 0.1229 <S**2> = 0.2065
-------------------------------------------------------------
1A -> 2A = 0.698444
1B -> 2B = -0.698444
-------------------------------------------------------------
Excitation n. 3: 13.041567 eV f = 0.0786 <S**2> = 1.0127
-------------------------------------------------------------
1A -> 3A = 0.696262
1A -> 5A = 0.107538
1B -> 3B = -0.696262
1B -> 5B = 0.107538
-------------------------------------------------------------
Excitation n. 4: 13.255862 eV f = 0.0000 <S**2> = 1.0014
-------------------------------------------------------------
1A -> 3A = 0.701836
1B -> 3B = 0.701836
-------------------------------------------------------------
Excitation n. 5: 16.170482 eV f = 0.0000 <S**2> = 1.0421
-------------------------------------------------------------
1A -> 6A = 0.601765
1A -> 7A = -0.322318
1A -> 8A = -0.182616
1B -> 6B = 0.359749
1B -> 7B = -0.580165
1B -> 8B = 0.153793
-------------------------------------------------------------
Excitation n. 6: 16.170482 eV f = 0.0000 <S**2> = 1.0421
-------------------------------------------------------------
1A -> 6A = -0.322318
1A -> 7A = -0.601765
1A -> 9A = 0.182616
1B -> 6B = -0.580165
1B -> 7B = -0.359749
1B -> 9B = 0.153793
-------------------------------------------------------------
Excitation n. 7: 16.248386 eV f = 0.4096 <S**2> = 1.0405
-------------------------------------------------------------
1A -> 3A = -0.110499
1A -> 5A = 0.676703
1A -> 10A = -0.141063
1B -> 3B = 0.110499
1B -> 5B = 0.676703
1B -> 10B = 0.141063
-------------------------------------------------------------
Excitation n. 8: 16.640046 eV f = 0.7297 <S**2> = 0.9665
-------------------------------------------------------------
1A -> 6A = 0.672233
1A -> 8A = -0.190823
1B -> 6B = -0.546729
1B -> 7B = 0.397446
1B -> 8B = -0.202781
-------------------------------------------------------------
Excitation n. 9: 16.640046 eV f = 0.7297 <S**2> = 0.9665
-------------------------------------------------------------
1A -> 7A = -0.672233
1A -> 9A = 0.190823
1B -> 6B = 0.397446
1B -> 7B = 0.546729
1B -> 9B = -0.202781
-------------------------------------------------------------
Excitation n. 10: 16.888673 eV f = 0.0000 <S**2> = 0.8464
-------------------------------------------------------------
1A -> 5A = 0.681934
1A -> 10A = -0.145374
1B -> 5B = -0.681934
1B -> 10B = -0.145374
-------------------------------------------------------------
Excitation n. 11: 17.397963 eV f = 0.0000 <S**2> = 0.8931
-------------------------------------------------------------
1A -> 4A = 0.700048
1B -> 4B = -0.700048
-------------------------------------------------------------
Excitation n. 12: 17.414883 eV f = 0.0006 <S**2> = 0.8626
-------------------------------------------------------------
1A -> 4A = 0.703694
1B -> 4B = 0.703694
-------------------------------------------------------------
Excitation n. 13: 22.639556 eV f = 0.0015 <S**2> = 1.0331
-------------------------------------------------------------
1A -> 7A = 0.183065
1A -> 8A = -0.559922
1A -> 9A = 0.378839
1B -> 7B = -0.206506
1B -> 8B = -0.266342
1B -> 9B = -0.621364
-------------------------------------------------------------
Excitation n. 14: 22.639556 eV f = 0.0015 <S**2> = 1.0331
-------------------------------------------------------------
1A -> 6A = -0.183065
1A -> 8A = -0.378839
1A -> 9A = -0.559922
1B -> 6B = 0.206506
1B -> 8B = -0.621364
1B -> 9B = 0.266342
-------------------------------------------------------------
Excitation n. 15: 22.701061 eV f = 0.0000 <S**2> = 0.9582
-------------------------------------------------------------
1A -> 6A = 0.118940
1A -> 7A = -0.139066
1A -> 8A = 0.636646
1A -> 9A = -0.246946
1B -> 7B = -0.179918
1B -> 8B = -0.402179
1B -> 9B = -0.551863
-------------------------------------------------------------
Excitation n. 16: 22.701061 eV f = 0.0000 <S**2> = 0.9582
-------------------------------------------------------------
1A -> 6A = -0.139066
1A -> 7A = -0.118940
1A -> 8A = -0.246946
1A -> 9A = -0.636646
1B -> 6B = -0.179918
1B -> 8B = 0.551863
1B -> 9B = -0.402179
-------------------------------------------------------------
Excitation n. 17: 25.766780 eV f = 0.0000 <S**2> = 1.0997
-------------------------------------------------------------
1A -> 5A = -0.142677
1A -> 10A = -0.688289
1B -> 5B = 0.142677
1B -> 10B = -0.688289
-------------------------------------------------------------
Excitation n. 18: 25.923026 eV f = 0.0470 <S**2> = 0.8933
-------------------------------------------------------------
1A -> 5A = -0.142436
1A -> 10A = -0.688843
1B -> 5B = -0.142436
1B -> 10B = 0.688843
-------------------------------------------------------------
Excitation n. 19: 33.680965 eV f = 0.0000 <S**2> = 1.0440
-------------------------------------------------------------
1A -> 11A = 0.688736
1A -> 12A = -0.145995
1B -> 11B = 0.688736
1B -> 12B = -0.145995
-------------------------------------------------------------
Excitation n. 20: 33.754839 eV f = 0.0000 <S**2> = 0.9601
-------------------------------------------------------------
1A -> 11A = -0.685707
1A -> 12A = 0.160126
1B -> 11B = 0.685707
1B -> 12B = -0.160126
Thomas-Reiche-Kuhn sum rule = 2.121134
-------------------------------------------------------------------------------
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 = -1.0004605835
-------------------------------------------------------------------------------
Total CPU time for G0W0 = 0.523 seconds
Total CPU time for QuAcK = 19.348 seconds
Reference in New Issue Copy Permalink