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sfBSE/output/H2/BSE/h2_bse_23.out

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BSE output H2
2021-01-18 09:35:59 +01:00
210 significant shell pairs computed in 0.000095 seconds
0
Computed Electron repulsion integrals Integrals in parallel in 3.663303 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 3.0235618007
------------------
Nuclear repulsion energy = 0.3307357567
------------------
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 | -0.9561243335 | -0.5373424486 | 1.000000 |
| 2 | -0.9894578446 | -0.4879726993 | 0.021494 |
| 3 | -0.9932092844 | -0.4816373586 | 0.017843 |
| 4 | -0.9961783713 | -0.4869102333 | 0.019743 |
| 5 | -0.9997449413 | -0.4968850552 | 0.021266 |
| 6 | -1.0036873950 | -0.5096297993 | 0.021535 |
| 7 | -1.0075100871 | -0.5237941377 | 0.020302 |
| 8 | -1.0107231745 | -0.5379027549 | 0.017787 |
| 9 | -1.0130713991 | -0.5506492009 | 0.014565 |
| 10 | -1.0145862631 | -0.5612528805 | 0.011270 |
| 11 | -1.0154680530 | -0.5695190239 | 0.008343 |
| 12 | -1.0159421066 | -0.5756591355 | 0.005977 |
| 13 | -1.0161824371 | -0.5800654988 | 0.004184 |
| 14 | -1.0162992801 | -0.5831527538 | 0.002883 |
| 15 | -1.0163544505 | -0.5852805787 | 0.001966 |
| 16 | -1.0163799829 | -0.5867309006 | 0.001330 |
| 17 | -1.0163916389 | -0.5877120449 | 0.000895 |
| 18 | -1.0163969111 | -0.5883724517 | 0.000601 |
| 19 | -1.0163992811 | -0.5888154711 | 0.000402 |
| 20 | -1.0164003421 | -0.5891119900 | 0.000269 |
| 21 | -1.0164008158 | -0.5893101547 | 0.000179 |
| 22 | -1.0164010268 | -0.5894424555 | 0.000120 |
| 23 | -1.0164011207 | -0.5895307242 | 0.000080 |
| 24 | -1.0164011625 | -0.5895895890 | 0.000053 |
| 25 | -1.0164011811 | -0.5896288333 | 0.000035 |
| 26 | -1.0164011893 | -0.5896549915 | 0.000024 |
| 27 | -1.0164011930 | -0.5896724250 | 0.000016 |
| 28 | -1.0164011946 | -0.5896840427 | 0.000010 |
| 29 | -1.0164011953 | -0.5896917844 | 0.000007 |
| 30 | -1.0164011956 | -0.5896969429 | 0.000005 |
| 31 | -1.0164011958 | -0.5897003802 | 0.000003 |
| 32 | -1.0164011959 | -0.5897026704 | 0.000002 |
| 33 | -1.0164011959 | -0.5897041964 | 0.000001 |
| 34 | -1.0164011959 | -0.5897052132 | 0.000001 |
| 35 | -1.0164011959 | -0.5897058907 | 0.000001 |
| 36 | -1.0164011959 | -0.5897063421 | 0.000000 |
| 37 | -1.0164011959 | -0.5897066428 | 0.000000 |
| 38 | -1.0164011959 | -0.5897068432 | 0.000000 |
| 39 | -1.0164011959 | -0.5897069767 | 0.000000 |
| 40 | -1.0164011959 | -0.5897070657 | 0.000000 |
----------------------------------------------------------
-------------------------------------------------
Summary
-------------------------------------------------
One-electron energy: -1.7037908062 au
One-electron a energy: -0.8518954031 au
One-electron b energy: -0.8518954031 au
Kinetic energy: 0.9273806296 au
Kinetic a energy: 0.4636903148 au
Kinetic b energy: 0.4636903148 au
Potential energy: -2.6311714357 au
Potential a energy: -1.3155857179 au
Potential b energy: -1.3155857179 au
-------------------------------------------------
Two-electron energy: 0.3566538536 au
Two-electron aa energy: -0.0000000000 au
Two-electron ab energy: 0.3566538536 au
Two-electron bb energy: 0.0000000000 au
Hartree energy: 0.9463609193 au
Hartree aa energy: 0.2948535328 au
Hartree ab energy: 0.3566538536 au
Hartree bb energy: 0.2948535328 au
Exchange energy: -0.5897070657 au
Exchange a energy: -0.2948535328 au
Exchange b energy: -0.2948535328 au
-------------------------------------------------
Electronic energy: -1.3471369526 au
Nuclear repulsion: 0.3307357567 au
UHF energy: -1.0164011959 au
-------------------------------------------------
UHF HOMO a energy: -13.476208 eV
UHF LUMO a energy: 1.796301 eV
UHF HOMOa-LUMOa gap: 15.272509 eV
-------------------------------------------------
UHF HOMO b energy: -13.476208 eV
UHF LUMO b energy: 1.796301 eV
UHF HOMOb-LUMOb gap : 15.272509 eV
-------------------------------------------------
S (exact) : 1.000000
S : 1.934424
<S**2> (exact) : 0.000000
<S**2> : 0.685499
-------------------------------------------------
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 -0.96046086 -0.30069247 0.09530464 0.13343987 0.00000000
2 0.00887449 -0.01575181 0.24438438 -0.09988623 0.00000000
3 0.01070949 0.11337191 -2.44777931 0.95263450 0.00000000
4 -0.00032412 -0.57065601 2.07558472 -1.42034598 0.00000000
5 0.00000000 0.00000000 0.00000000 0.00000000 0.21099292
6 0.00000000 0.00000000 0.00000000 0.00000000 -0.49623894
7 -0.00140618 -0.01299145 -0.02077659 -0.15422071 0.00000000
8 0.00000000 0.00000000 0.00000000 0.00000000 -0.75973976
9 0.00000000 0.00000000 0.00000000 0.00000000 1.78684885
10 0.00316110 0.06337443 0.07304454 0.55517169 0.00000000
11 0.00000000 0.00000000 0.00000000 0.00000000 0.42284967
12 0.00000000 0.00000000 0.00000000 0.00000000 -0.99450955
13 -0.00895413 0.01838774 -0.04893115 -0.29221015 0.00000000
14 -0.00078100 -0.00099425 0.02197416 -0.00571598 0.00000000
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
16 0.00000000 0.00000000 0.00000000 0.00000000 0.00064145
17 -0.00078100 -0.00099425 0.02197416 -0.00571598 0.00000000
18 0.00000000 0.00000000 0.00000000 0.00000000 -0.00150865
19 -0.00077113 -0.00159804 0.02176600 -0.00892437 0.00000000
20 -0.00043925 -0.01561407 0.25686885 -0.09495881 0.00000000
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
22 0.00000000 0.00000000 0.00000000 0.00000000 -0.00418742
23 -0.00043925 -0.01561407 0.25686885 -0.09495881 0.00000000
24 0.00000000 0.00000000 0.00000000 0.00000000 0.00984848
25 -0.00241822 -0.00659922 0.26298182 -0.07324201 0.00000000
26 0.00000000 0.00000000 0.00000000 0.00000000 0.30735204
27 0.00000000 0.00000000 0.00000000 0.00000000 -0.32327645
28 -0.00068012 -0.00989382 -0.00993140 -0.09935016 0.00000000
29 0.00000000 0.00000000 0.00000000 0.00000000 0.13745201
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
31 0.00000000 0.00000000 0.00000000 0.00000000 0.13667055
32 0.00000000 0.00000000 0.00000000 0.00000000 -0.72286812
33 -0.00068012 -0.00989382 -0.00993140 -0.09935016 0.00000000
34 0.00000000 0.00000000 0.00000000 0.00000000 -0.32143852
35 -0.00207429 -0.02108488 -0.03142311 -0.22182392 0.00000000
36 -0.20728437 0.73424731 0.07549940 -0.09501171 0.00000000
37 0.01614929 0.02816962 0.09526612 0.34718168 0.00000000
38 0.04666541 -0.74996437 -0.86409318 -2.75874791 0.00000000
39 0.03183815 1.11647617 0.05941549 2.35255285 0.00000000
40 0.00000000 0.00000000 0.00000000 0.00000000 0.16535511
41 0.00000000 0.00000000 0.00000000 0.00000000 -0.38890237
42 0.00261537 -0.02286720 0.09787970 -0.05122688 0.00000000
43 0.00000000 0.00000000 0.00000000 0.00000000 -0.59947027
44 0.00000000 0.00000000 0.00000000 0.00000000 1.40990747
45 -0.00118167 0.08788738 -0.36048227 0.18493313 0.00000000
46 0.00000000 0.00000000 0.00000000 0.00000000 0.30532616
47 0.00000000 0.00000000 0.00000000 0.00000000 -0.71810340
48 0.01459392 -0.03217326 0.15706680 -0.09010600 0.00000000
49 -0.00058640 0.00803442 0.00922383 0.02165429 0.00000000
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
51 0.00000000 0.00000000 0.00000000 0.00000000 -0.00062792
52 -0.00058640 0.00803442 0.00922383 0.02165429 0.00000000
53 0.00000000 0.00000000 0.00000000 0.00000000 0.00147682
54 -0.00089830 0.00832893 0.00685370 0.02330190 0.00000000
55 -0.00053576 0.07624135 0.09338799 0.29421074 0.00000000
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 0.00000000 0.00000000 0.00000000 0.00000000 0.00448088
58 -0.00053576 0.07624135 0.09338799 0.29421074 0.00000000
59 0.00000000 0.00000000 0.00000000 0.00000000 -0.01053869
60 -0.00377024 0.07382550 0.11397301 0.28760178 0.00000000
61 0.00000000 0.00000000 0.00000000 0.00000000 0.24189970
62 0.00000000 0.00000000 0.00000000 0.00000000 -0.25443291
63 0.00074204 -0.01602425 0.06177068 -0.03635650 0.00000000
64 0.00000000 0.00000000 0.00000000 0.00000000 0.10818083
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
66 0.00000000 0.00000000 0.00000000 0.00000000 0.10708623
67 0.00000000 0.00000000 0.00000000 0.00000000 -0.56892929
68 0.00074204 -0.01602425 0.06177068 -0.03635650 0.00000000
69 0.00000000 0.00000000 0.00000000 0.00000000 -0.25185850
70 0.00276286 -0.03410357 0.14320519 -0.07133685 0.00000000
6 7 8 9 10
1 0.00000000 -0.08860968 0.00000000 0.00000000 0.60492757
2 0.00000000 -0.08235561 0.00000000 0.00000000 -0.02408180
3 0.00000000 0.81032275 0.00000000 0.00000000 -0.03849363
4 0.00000000 -0.33894810 0.00000000 0.00000000 0.99305957
5 -0.49623894 0.00000000 0.36683060 -0.34474840 0.00000000
6 -0.21099292 0.00000000 0.34474840 0.36683060 0.00000000
7 0.00000000 -0.51671429 0.00000000 0.00000000 0.71085738
8 1.78684885 0.00000000 -1.33145503 1.25130507 0.00000000
9 0.75973976 0.00000000 -1.25130507 -1.33145503 0.00000000
10 0.00000000 1.87689450 0.00000000 0.00000000 -2.61049524
11 -0.99450955 0.00000000 0.83031811 -0.78033523 0.00000000
12 -0.42284967 0.00000000 0.78033523 0.83031811 0.00000000
13 0.00000000 -1.08481737 0.00000000 0.00000000 2.24903618
14 0.00000000 -0.00366686 0.00000000 0.00000000 0.01489350
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
16 -0.00150865 0.00000000 0.00053217 -0.00050014 0.00000000
17 0.00000000 -0.00366686 0.00000000 0.00000000 0.01489350
18 -0.00064145 0.00000000 0.00050014 0.00053217 0.00000000
19 0.00000000 -0.00580026 0.00000000 0.00000000 0.00459488
20 0.00000000 -0.08394596 0.00000000 0.00000000 0.03962133
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
22 0.00984848 0.00000000 -0.00219584 0.00206366 0.00000000
23 0.00000000 -0.08394596 0.00000000 0.00000000 0.03962133
24 0.00418742 0.00000000 -0.00206366 -0.00219584 0.00000000
25 0.00000000 -0.05697072 0.00000000 0.00000000 0.11612397
26 -0.72286812 0.00000000 0.53003084 -0.49812443 0.00000000
27 -0.13745201 0.00000000 0.22276802 0.23703700 0.00000000
28 0.00000000 -0.32930062 0.00000000 0.00000000 0.45462277
29 -0.32327645 0.00000000 0.23703700 -0.22276802 0.00000000
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
31 -0.32143852 0.00000000 0.24010943 -0.22565550 0.00000000
32 -0.30735204 0.00000000 0.49812443 0.53003084 0.00000000
33 0.00000000 -0.32930062 0.00000000 0.00000000 0.45462277
34 -0.13667055 0.00000000 0.22565550 0.24010943 0.00000000
35 0.00000000 -0.75955714 0.00000000 0.00000000 1.01056617
36 0.00000000 -0.01188903 0.00000000 0.00000000 -0.38977376
37 0.00000000 -0.13446572 0.00000000 0.00000000 0.14178470
38 0.00000000 1.11030310 0.00000000 0.00000000 -0.49927187
39 0.00000000 -0.40474543 0.00000000 0.00000000 -0.93528084
40 -0.38890237 0.00000000 -0.48952185 0.46005397 0.00000000
41 -0.16535511 0.00000000 -0.46005397 -0.48952185 0.00000000
42 0.00000000 0.48320351 0.00000000 0.00000000 0.80751149
43 1.40990747 0.00000000 1.78672700 -1.67917091 0.00000000
44 0.59947027 0.00000000 1.67917091 1.78672700 0.00000000
45 0.00000000 -1.76724827 0.00000000 0.00000000 -2.97831220
46 -0.71810340 0.00000000 -1.03159817 0.96949877 0.00000000
47 -0.30532616 0.00000000 -0.96949877 -1.03159817 0.00000000
48 0.00000000 0.90856307 0.00000000 0.00000000 2.38675979
49 0.00000000 -0.00446971 0.00000000 0.00000000 -0.01013797
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
51 0.00147682 0.00000000 0.00041041 -0.00038570 0.00000000
52 0.00000000 -0.00446971 0.00000000 0.00000000 -0.01013797
53 0.00062792 0.00000000 0.00038570 0.00041041 0.00000000
54 0.00000000 -0.00783533 0.00000000 0.00000000 -0.00000122
55 0.00000000 -0.11416788 0.00000000 0.00000000 0.03618679
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 -0.01053869 0.00000000 -0.00084684 0.00079586 0.00000000
58 0.00000000 -0.11416788 0.00000000 0.00000000 0.03618679
59 -0.00448088 0.00000000 -0.00079586 -0.00084684 0.00000000
60 0.00000000 -0.08092101 0.00000000 0.00000000 -0.03727577
61 -0.56892929 0.00000000 -0.71028953 0.66753204 0.00000000
62 -0.10818083 0.00000000 -0.29852940 -0.31765114 0.00000000
63 0.00000000 0.30881083 0.00000000 0.00000000 0.51648340
64 -0.25443291 0.00000000 -0.31765114 0.29852940 0.00000000
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
66 -0.25185850 0.00000000 -0.32031744 0.30103520 0.00000000
67 -0.24189970 0.00000000 -0.66753204 -0.71028953 0.00000000
68 0.00000000 0.30881083 0.00000000 0.00000000 0.51648340
69 -0.10708623 0.00000000 -0.30103520 -0.32031744 0.00000000
70 0.00000000 0.71343117 0.00000000 0.00000000 1.15357424
11 12 13 14 15
1 -2.67214254 0.73067899 -0.17968005 0.00000000 0.00000000
2 -1.42111667 0.60740707 -0.05396433 0.00000000 0.00000000
3 6.90457620 -2.86226540 0.26738993 0.00000000 0.00000000
4 -0.62051523 0.43760537 -0.03254023 0.00000000 0.00000000
5 0.00000000 0.00000000 0.00000000 -1.61181677 -0.02030494
6 0.00000000 0.00000000 0.00000000 0.02030494 -1.61181677
7 0.21321777 -0.05520115 -1.43758504 0.00000000 0.00000000
8 0.00000000 0.00000000 0.00000000 6.10264921 0.07687841
9 0.00000000 0.00000000 0.00000000 -0.07687841 6.10264921
10 -0.81803178 0.21398532 5.53103588 0.00000000 0.00000000
11 0.00000000 0.00000000 0.00000000 -1.17187155 -0.01476271
12 0.00000000 0.00000000 0.00000000 0.01476271 -1.17187155
13 0.62616820 -0.77914187 -1.20523070 0.00000000 0.00000000
14 -0.05445783 0.00774448 0.01180580 0.00000000 0.00000000
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
16 0.00000000 0.00000000 0.00000000 -0.04705473 -0.00059277
17 -0.05445783 0.00774448 0.01180580 0.00000000 0.00000000
18 0.00000000 0.00000000 0.00000000 0.00059277 -0.04705473
19 -0.05716383 0.02409426 -0.00671227 0.00000000 0.00000000
20 -0.96848746 0.37460948 -0.06974895 0.00000000 0.00000000
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
22 0.00000000 0.00000000 0.00000000 0.35416689 0.00446163
23 -0.96848746 0.37460948 -0.06974895 0.00000000 0.00000000
24 0.00000000 0.00000000 0.00000000 -0.00446163 0.35416689
25 -0.99087420 0.21521157 0.17684766 0.00000000 0.00000000
26 0.00000000 0.00000000 0.00000000 -2.38604284 -0.03005829
27 0.00000000 0.00000000 0.00000000 0.01344247 -1.06707080
28 0.12826329 -0.03056547 -0.93066287 0.00000000 0.00000000
29 0.00000000 0.00000000 0.00000000 -1.06707080 -0.01344247
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
31 0.00000000 0.00000000 0.00000000 -1.05381389 -0.01327547
32 0.00000000 0.00000000 0.00000000 0.03005829 -2.38604284
33 0.12826329 -0.03056547 -0.93066287 0.00000000 0.00000000
34 0.00000000 0.00000000 0.00000000 0.01327547 -1.05381389
35 0.30733481 -0.08029686 -2.15022585 0.00000000 0.00000000
36 -0.89943981 -2.74263841 -0.22622006 0.00000000 0.00000000
37 -0.23131826 -1.50507501 -0.09640434 0.00000000 0.00000000
38 1.20870184 7.29684884 0.42499667 0.00000000 0.00000000
39 0.01283715 -0.71099538 0.02731803 0.00000000 0.00000000
40 0.00000000 0.00000000 0.00000000 -1.14453943 -0.01441839
41 0.00000000 0.00000000 0.00000000 0.01441839 -1.14453943
42 0.03087018 -0.20173714 1.31775986 0.00000000 0.00000000
43 0.00000000 0.00000000 0.00000000 4.30361757 0.05421502
44 0.00000000 0.00000000 0.00000000 -0.05421502 4.30361757
45 -0.10946515 0.78165363 -5.04689211 0.00000000 0.00000000
46 0.00000000 0.00000000 0.00000000 -0.76242907 -0.00960474
47 0.00000000 0.00000000 0.00000000 0.00960474 -0.76242907
48 0.57576358 -0.85358704 1.00051797 0.00000000 0.00000000
49 -0.02409353 -0.05312094 0.01227095 0.00000000 0.00000000
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
51 0.00000000 0.00000000 0.00000000 0.04552280 0.00057348
52 -0.02409353 -0.05312094 0.01227095 0.00000000 0.00000000
53 0.00000000 0.00000000 0.00000000 -0.00057348 0.04552280
54 -0.01074969 -0.06344690 -0.00832183 0.00000000 0.00000000
55 -0.20765785 -1.04614493 -0.09410802 0.00000000 0.00000000
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 0.00000000 0.00000000 0.00000000 -0.34109576 -0.00429697
58 -0.20765785 -1.04614493 -0.09410802 0.00000000 0.00000000
59 0.00000000 0.00000000 0.00000000 0.00429697 -0.34109576
60 -0.35568375 -0.98572014 0.16344727 0.00000000 0.00000000
61 0.00000000 0.00000000 0.00000000 -1.69817316 -0.02139282
62 0.00000000 0.00000000 0.00000000 0.00956716 -0.75944612
63 0.02048214 -0.11981853 0.85253097 0.00000000 0.00000000
64 0.00000000 0.00000000 0.00000000 -0.75944612 -0.00956716
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
66 0.00000000 0.00000000 0.00000000 -0.74226360 -0.00935070
67 0.00000000 0.00000000 0.00000000 0.02139282 -1.69817316
68 0.02048214 -0.11981853 0.85253097 0.00000000 0.00000000
69 0.00000000 0.00000000 0.00000000 0.00935070 -0.74226360
70 0.04456185 -0.29314677 1.97501477 0.00000000 0.00000000
16 17 18 19 20
1 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
2 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
3 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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66 67 68 69 70
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32 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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35 5.03249675 -2.12988108 0.31561732 0.24411772 0.74506591
36 1.75654657 5.45662145 -8.48837114 -54.41259767 56.22811759
37 -0.23761225 -1.13149274 1.93907885 26.33790341 -27.09963874
38 -1.26705193 -3.47035107 5.16596114 31.90224688 -33.60198587
39 -0.62367596 -1.53720349 2.13772933 15.40598442 -15.60018434
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46 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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48 0.60763004 0.61568701 0.50725091 0.01056943 0.22550416
49 -0.16282483 -0.18563560 0.21096127 -3.52264371 3.61105334
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51 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
52 -0.16282483 -0.18563560 0.21096127 -3.52264371 3.61105334
53 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
54 -0.15037504 -0.47198185 0.85635920 -3.45931386 3.57185214
55 0.09225746 0.28092107 -0.29312678 -3.28006604 3.42840042
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
58 0.09225746 0.28092107 -0.29312678 -3.28006604 3.42840042
59 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
60 0.53539567 0.42534089 -1.52289069 -3.22080654 3.79682998
61 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
62 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
63 1.73457814 1.95005721 -0.37403061 -0.10360072 0.45537548
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 1.73457814 1.95005721 -0.37403061 -0.10360072 0.45537548
69 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
70 3.45818724 4.22319571 0.16557239 -0.23338488 0.74823433
-----------------------------------------
UHF spin-down orbital coefficients
-----------------------------------------
1 2 3 4 5
1 0.20728437 0.73424731 -0.07549940 -0.09501171 0.00000000
2 -0.01614929 0.02816962 -0.09526612 0.34718168 0.00000000
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6 0.00000000 0.00000000 0.00000000 0.00000000 -0.42205849
7 0.00261537 0.02286720 0.09787970 0.05122688 0.00000000
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16 0.00000000 0.00000000 0.00000000 0.00000000 -0.00008091
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18 0.00000000 0.00000000 0.00000000 0.00000000 -0.00160272
19 0.00089830 0.00832893 -0.00685370 0.02330190 0.00000000
20 0.00053576 0.07624135 -0.09338799 0.29421074 0.00000000
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28 0.00074204 0.01602425 0.06177068 0.03635650 0.00000000
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32 0.00000000 0.00000000 0.00000000 0.00000000 -0.61743371
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63 -0.00068012 0.00989382 -0.00993140 0.09935016 0.00000000
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6 7 8 9 10
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2 0.00000000 0.13446572 0.00000000 0.00000000 0.14178470
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45 0.00000000 1.87689450 0.00000000 0.00000000 2.61049524
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11 12 13 14 15
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16 17 18 19 20
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36 -4.32271555 4.69366553 -7.27187313 -55.19986080 55.45205433
37 0.79063548 -1.05182813 1.68113047 26.71795366 -26.72460405
38 2.87960481 -2.89015982 4.38361510 32.37341814 -33.14746821
39 1.32503486 -1.24086590 1.80867721 15.62426593 -15.38039654
40 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
41 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
42 -1.94628729 0.57677440 -0.61476305 -0.11158323 0.56706785
43 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
44 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
45 9.98298718 -3.69502877 0.80677249 0.41869574 -1.98709204
46 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
47 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
48 -0.81312774 0.21355646 0.52504158 0.00730100 0.22567577
49 0.23345336 -0.10255908 0.16492215 -3.57338401 3.56101564
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
51 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
52 0.23345336 -0.10255908 0.16492215 -3.57338401 3.56101564
53 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
54 0.38084103 -0.42419226 0.77964954 -3.50958084 3.52271229
55 -0.22090121 0.22575634 -0.22389939 -3.32839875 3.38190726
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
58 -0.22090121 0.22575634 -0.22389939 -3.32839875 3.38190726
59 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
60 -0.71664943 0.27602489 -1.44534878 -3.27422237 3.75111309
61 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
62 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
63 -2.45765287 0.96752791 -0.30640047 -0.11004556 0.45394102
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 -2.45765287 0.96752791 -0.30640047 -0.11004556 0.45394102
69 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
70 -5.03249675 2.12988108 0.31561732 -0.24411772 0.74506591
---------------------------------------
UHF spin-up orbital energies
---------------------------------------
1
1 -0.49524152
2 0.06601284
3 0.24366577
4 0.34938289
5 0.43309862
6 0.43309862
7 0.57815612
8 0.64246995
9 0.64246995
10 0.92429135
11 1.15741139
12 1.24133616
13 1.65085321
14 1.77062987
15 1.77062987
16 1.92285427
17 1.92285427
18 1.95279555
19 1.95279555
20 1.99179874
21 1.99179874
22 2.19513906
23 2.19513906
24 2.23247268
25 2.45469683
26 2.63539603
27 2.63539603
28 3.04889977
29 3.12019852
30 3.52992226
31 4.40426652
32 4.40426652
33 4.53579687
34 4.53579687
35 4.63521242
36 4.80525961
37 5.75528685
38 5.75528685
39 5.85441320
40 5.92911436
41 5.92911436
42 6.04852031
43 6.04852031
44 6.08880320
45 6.08880320
46 6.22232234
47 6.22232234
48 6.71453381
49 6.71453381
50 7.63090594
51 8.08870504
52 8.08870504
53 8.13851425
54 8.13851425
55 8.20912283
56 8.20912283
57 8.55674863
58 8.55674863
59 8.62998337
60 9.23670383
61 9.61464667
62 9.71254823
63 9.71254823
64 9.75743517
65 9.75743517
66 9.88023962
67 9.95687435
68 10.08693576
69 22.66198342
70 23.37355128
---------------------------------------
UHF spin-down orbital energies
---------------------------------------
1
1 -0.49524152
2 0.06601284
3 0.24366577
4 0.34938289
5 0.43309862
6 0.43309862
7 0.57815612
8 0.64246995
9 0.64246995
10 0.92429135
11 1.15741139
12 1.24133616
13 1.65085321
14 1.77062987
15 1.77062987
16 1.92285427
17 1.92285427
18 1.95279555
19 1.95279555
20 1.99179874
21 1.99179874
22 2.19513906
23 2.19513906
24 2.23247268
25 2.45469683
26 2.63539603
27 2.63539603
28 3.04889977
29 3.12019852
30 3.52992226
31 4.40426652
32 4.40426652
33 4.53579687
34 4.53579687
35 4.63521242
36 4.80525961
37 5.75528685
38 5.75528685
39 5.85441320
40 5.92911436
41 5.92911436
42 6.04852031
43 6.04852031
44 6.08880320
45 6.08880320
46 6.22232234
47 6.22232234
48 6.71453381
49 6.71453381
50 7.63090594
51 8.08870504
52 8.08870504
53 8.13851425
54 8.13851425
55 8.20912283
56 8.20912283
57 8.55674863
58 8.55674863
59 8.62998337
60 9.23670383
61 9.61464667
62 9.71254823
63 9.71254823
64 9.75743517
65 9.75743517
66 9.88023962
67 9.95687435
68 10.08693576
69 22.66198342
70 23.37355128
Total CPU time for UHF = 3.537 seconds
AO to MO transformation... Please be patient
Total CPU time for AO to MO transformation = 15.944 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 | 0.568127 | 15.459527 |
| 2 | 0.610954 | 16.624898 |
| 3 | 0.755605 | 20.561059 |
| 4 | 0.792564 | 21.566760 |
| 5 | 0.850160 | 23.134044 |
| 6 | 0.899012 | 24.463373 |
| 7 | 0.941954 | 25.631875 |
| 8 | 0.941954 | 25.631875 |
| 9 | 1.005662 | 27.365465 |
| 10 | 1.005662 | 27.365465 |
| 11 | 1.092841 | 29.737725 |
| 12 | 1.135428 | 30.896559 |
| 13 | 1.150832 | 31.315725 |
| 14 | 1.150832 | 31.315725 |
| 15 | 1.173463 | 31.931543 |
| 16 | 1.173463 | 31.931543 |
| 17 | 1.433253 | 39.000809 |
| 18 | 1.454638 | 39.582715 |
| 19 | 1.687103 | 45.908416 |
| 20 | 1.728667 | 47.039420 |
-------------------------------------------------------------
*** 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| -13.476208 -13.476208| 0.094844 0.094844| 0.948241 0.948241| -13.386273 -13.386273|
| 2| 1.796301 1.796301| -0.888699 -0.888699| 0.972764 0.972764| 0.931807 0.931807|
| 3| 6.630483 6.630483| -0.260870 -0.260870| 0.989980 0.989980| 6.372227 6.372227|
| 4| 9.507193 9.507193| -1.057411 -1.057411| 0.962565 0.962565| 8.489366 8.489366|
| 5| 11.785214 11.785214| -0.592402 -0.592402| 0.980032 0.980032| 11.204641 11.204641|
| 6| 11.785214 11.785214| -0.592402 -0.592402| 0.980032 0.980032| 11.204641 11.204641|
| 7| 15.732429 15.732429| -1.164226 -1.164226| 0.848827 0.848827| 14.744203 14.744203|
| 8| 17.482498 17.482498| -0.806724 -0.806724| 0.960255 0.960255| 16.707836 16.707836|
| 9| 17.482498 17.482498| -0.806724 -0.806724| 0.960255 0.960255| 16.707836 16.707836|
| 10| 25.151249 25.151249| -0.955367 -0.955367| 0.682934 0.682934| 24.498796 24.498796|
| 11| 31.494768 31.494768| -0.513826 -0.513826| 0.346810 0.346810| 31.316568 31.316568|
| 12| 33.778478 33.778478| -3.706456 -3.706456| 0.080649 0.080649| 33.479557 33.479557|
| 13| 44.922004 44.922004| -1.225928 -1.225928| 0.649908 0.649908| 44.125263 44.125263|
| 14| 48.181293 48.181293| -1.000751 -1.000751| 0.843708 0.843708| 47.336951 47.336951|
| 15| 48.181293 48.181293| -1.000751 -1.000751| 0.843708 0.843708| 47.336951 47.336951|
| 16| 52.323530 52.323530| -1.165775 -1.165775| 0.364223 0.364223| 51.898928 51.898928|
| 17| 52.323530 52.323530| -1.165775 -1.165775| 0.364223 0.364223| 51.898928 51.898928|
| 18| 53.138274 53.138274| -0.973173 -0.973173| 0.768609 0.768609| 52.390284 52.390284|
| 19| 53.138274 53.138274| -0.973173 -0.973173| 0.768609 0.768609| 52.390284 52.390284|
| 20| 54.199604 54.199604| -0.631420 -0.631420| 0.907540 0.907540| 53.626565 53.626565|
| 21| 54.199604 54.199604| -0.631420 -0.631420| 0.907540 0.907540| 53.626565 53.626565|
| 22| 59.732776 59.732776| -1.154995 -1.154995| 0.915544 0.915544| 58.675327 58.675327|
| 23| 59.732776 59.732776| -1.154995 -1.154995| 0.915544 0.915544| 58.675327 58.675327|
| 24| 60.748676 60.748676| -4.638209 -4.638209| 0.195964 0.195964| 59.839751 59.839751|
| 25| 66.795703 66.795703| -0.180073 -0.180073| 0.196383 0.196383| 66.760340 66.760340|
| 26| 71.712779 71.712779| -0.916772 -0.916772| 0.403564 0.403564| 71.342802 71.342802|
| 27| 71.712779 71.712779| -0.916772 -0.916772| 0.403564 0.403564| 71.342802 71.342802|
| 28| 82.964789 82.964789| -0.880064 -0.880064| 0.297908 0.297908| 82.702611 82.702611|
| 29| 84.904926 84.904926| -1.074632 -1.074632| 0.049617 0.049617| 84.851606 84.851606|
| 30| 96.054077 96.054077| -3.327669 -3.327669| 0.119738 0.119738| 95.655629 95.655629|
| 31| 119.846196 119.846196| -1.002798 -1.002798| 0.800946 0.800946| 119.043009 119.043009|
| 32| 119.846196 119.846196| -1.002798 -1.002798| 0.800946 0.800946| 119.043009 119.043009|
| 33| 123.425319 123.425319| -1.361418 -1.361418| 0.547608 0.547608| 122.679795 122.679795|
| 34| 123.425319 123.425319| -1.361418 -1.361418| 0.547608 0.547608| 122.679795 122.679795|
| 35| 126.130554 126.130554| -0.269704 -0.269704| 0.437852 0.437852| 126.012464 126.012464|
| 36| 130.757774 130.757774| -1.277028 -1.277028| 0.752458 0.752458| 129.796863 129.796863|
| 37| 156.609332 156.609332| -0.528738 -0.528738| 0.839871 0.839871| 156.165261 156.165261|
| 38| 156.609332 156.609332| -0.528738 -0.528738| 0.839871 0.839871| 156.165261 156.165261|
| 39| 159.306697 159.306697| -0.583311 -0.583311| 0.707227 0.707227| 158.894164 158.894164|
| 40| 161.339420 161.339420| -1.014988 -1.014988| 0.930152 0.930152| 160.395327 160.395327|
| 41| 161.339420 161.339420| -1.014988 -1.014988| 0.930152 0.930152| 160.395327 160.395327|
| 42| 164.588621 164.588621| -1.256025 -1.256025| 0.937793 0.937793| 163.410730 163.410730|
| 43| 164.588621 164.588621| -1.256025 -1.256025| 0.937793 0.937793| 163.410730 163.410730|
| 44| 165.684774 165.684774| -1.328935 -1.328935| 0.932760 0.932760| 164.445198 164.445198|
| 45| 165.684774 165.684774| -1.328935 -1.328935| 0.932760 0.932760| 164.445198 164.445198|
| 46| 169.318015 169.318015| -1.983373 -1.983373| 0.437852 0.437852| 168.449591 168.449591|
| 47| 169.318015 169.318015| -1.983373 -1.983373| 0.437852 0.437852| 168.449591 168.449591|
| 48| 182.711772 182.711772| 2.952187 2.952187| 0.170875 0.170875| 183.216225 183.216225|
| 49| 182.711772 182.711772| 2.952187 2.952187| 0.170875 0.170875| 183.216225 183.216225|
| 50| 207.647527 207.647527| 8.661324 8.661324| 0.025086 0.025086| 207.864805 207.864805|
| 51| 220.104875 220.104875| -2.822916 -2.822916| 0.566079 0.566079| 218.506880 218.506880|
| 52| 220.104875 220.104875| -2.822916 -2.822916| 0.566079 0.566079| 218.506880 218.506880|
| 53| 221.460253 221.460253| -3.109673 -3.109673| 0.414582 0.414582| 220.171040 220.171040|
| 54| 221.460253 221.460253| -3.109673 -3.109673| 0.414582 0.414582| 220.171040 220.171040|
| 55| 223.381610 223.381610| -3.114322 -3.114322| 0.771180 0.771180| 220.979906 220.979906|
| 56| 223.381610 223.381610| -3.114322 -3.114322| 0.771180 0.771180| 220.979906 220.979906|
| 57| 232.840990 232.840990| -0.578059 -0.578059| 0.076590 0.076590| 232.796716 232.796716|
| 58| 232.840990 232.840990| -0.578059 -0.578059| 0.076590 0.076590| 232.796716 232.796716|
| 59| 234.833809 234.833809| -0.712032 -0.712032| 0.593482 0.593482| 234.411231 234.411231|
| 60| 251.343514 251.343514| -21.436239 -21.436239| 0.010547 0.010547| 251.117433 251.117433|
| 61| 261.627862 261.627862| -2.999720 -2.999720| 0.583714 0.583714| 259.876883 259.876883|
| 62| 264.291899 264.291899| -2.257596 -2.257596| 0.753157 0.753157| 262.591574 262.591574|
| 63| 264.291899 264.291899| -2.257596 -2.257596| 0.753157 0.753157| 262.591574 262.591574|
| 64| 265.513335 265.513335| -2.370944 -2.370944| 0.786814 0.786814| 263.647844 263.647844|
| 65| 265.513335 265.513335| -2.370944 -2.370944| 0.786814 0.786814| 263.647844 263.647844|
| 66| 268.855014 268.855014| -2.206141 -2.206141| 0.672575 0.672575| 267.371220 267.371220|
| 67| 270.940352 270.940352| -2.439010 -2.439010| 0.589874 0.589874| 269.501643 269.501643|
| 68| 274.479503 274.479503| -4.279473 -4.279473| 0.360556 0.360556| 272.936514 272.936514|
| 69| 616.663979 616.663979| -1.098182 -1.098182| 0.966019 0.966019| 615.603114 615.603114|
| 70| 636.026726 636.026726| -1.846034 -1.846034| 0.403843 0.403843| 635.281219 635.281219|
--------------------------------------------------------------------------------------------------------------------------------
UG0W0 HOMO energy: -13.386273 eV
UG0W0 LUMO energy: 0.931807 eV
UG0W0 HOMO-LUMO gap : 14.318080 eV
--------------------------------------------------------------------------------------------------------------------------------
RPA@UG0W0 total energy : -1.053015 au
RPA@UG0W0 correlation energy: -0.036614 au
GM@UG0W0 total energy : -1.084774 au
GM@UG0W0 correlation energy: -0.068373 au
--------------------------------------------------------------------------------------------------------------------------------
-------------------------------------------------------------
BSE@UGW calculation: spin-conserved manifold
-------------------------------------------------------------
| State | Excitation energy (au) | Excitation energy (eV) |
-------------------------------------------------------------
| 1 | 0.224330 | 6.104328 |
| 2 | 0.295990 | 8.054290 |
| 3 | 0.455494 | 12.394627 |
| 4 | 0.492584 | 13.403889 |
| 5 | 0.546886 | 14.881535 |
| 6 | 0.546886 | 14.881535 |
| 7 | 0.552313 | 15.029193 |
| 8 | 0.580471 | 15.795415 |
| 9 | 0.619043 | 16.845016 |
| 10 | 0.619043 | 16.845016 |
| 11 | 0.696339 | 18.948344 |
| 12 | 0.744403 | 20.256246 |
| 13 | 0.795523 | 21.647293 |
| 14 | 0.795523 | 21.647293 |
| 15 | 0.821115 | 22.343677 |
| 16 | 0.821115 | 22.343677 |
| 17 | 1.082691 | 29.461513 |
| 18 | 1.105573 | 30.084185 |
| 19 | 1.284732 | 34.959333 |
| 20 | 1.307070 | 35.567187 |
-------------------------------------------------------------
---------------------------------------------------------------
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 -1.431930 2.050422 0.404603
3 0.000000 -0.000000 -0.302492 0.091502 0.027786
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 -0.000000 0.000000 0.000000
8 0.000000 -0.000000 0.219780 0.048303 0.018692
9 -0.192443 -1.321686 -0.000000 1.783887 0.736202
10 1.321686 -0.192443 -0.000000 1.783887 0.736202
11 0.000000 -0.000000 0.623521 0.388778 0.180481
12 0.000000 0.000000 -0.000000 0.000000 0.000000
13 0.150013 0.164225 0.000000 0.049474 0.026238
14 0.164225 -0.150013 -0.000000 0.049474 0.026238
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 0.160527 0.025769 0.018993
19 0.000000 -0.000000 0.066928 0.004479 0.003836
20 0.000000 0.000000 0.000000 0.000000 0.000000
---------------------------------------------------------------
-------------------------------------------------------------
Excitation n. 1: 6.104328 eV f = 0.0000 <S**2> = 0.6552
-------------------------------------------------------------
1A -> 2A = -0.685522
1A -> 4A = 0.169219
1B -> 2B = 0.685522
1B -> 4B = -0.169219
-------------------------------------------------------------
Excitation n. 2: 8.054290 eV f = 0.4046 <S**2> = 0.0889
-------------------------------------------------------------
1A -> 2A = 0.692833
1A -> 3A = -0.114085
1B -> 2B = 0.692833
1B -> 3B = 0.114085
-------------------------------------------------------------
Excitation n. 3: 12.394627 eV f = 0.0278 <S**2> = 1.4654
-------------------------------------------------------------
1A -> 2A = -0.126462
1A -> 3A = -0.685745
1B -> 2B = -0.126462
1B -> 3B = 0.685745
-------------------------------------------------------------
Excitation n. 4: 13.403889 eV f = 0.0000 <S**2> = 0.9434
-------------------------------------------------------------
1A -> 3A = 0.681748
1A -> 4A = -0.172082
1B -> 3B = 0.681748
1B -> 4B = 0.172082
-------------------------------------------------------------
Excitation n. 5: 14.881535 eV f = 0.0000 <S**2> = 1.5044
-------------------------------------------------------------
1A -> 5A = -0.693355
1A -> 6A = 0.117621
1B -> 5B = -0.572161
1B -> 6B = 0.408910
-------------------------------------------------------------
Excitation n. 6: 14.881535 eV f = 0.0000 <S**2> = 1.5044
-------------------------------------------------------------
1A -> 5A = 0.117621
1A -> 6A = 0.693355
1B -> 5B = 0.408910
1B -> 6B = 0.572161
-------------------------------------------------------------
Excitation n. 7: 15.029193 eV f = 0.0000 <S**2> = 1.0297
-------------------------------------------------------------
1A -> 2A = 0.159557
1A -> 3A = 0.184505
1A -> 4A = 0.661685
1B -> 2B = -0.159557
1B -> 3B = 0.184505
1B -> 4B = -0.661685
-------------------------------------------------------------
Excitation n. 8: 15.795415 eV f = 0.0187 <S**2> = 0.4821
-------------------------------------------------------------
1A -> 3A = -0.105051
1A -> 4A = 0.695254
1B -> 3B = 0.105051
1B -> 4B = 0.695254
-------------------------------------------------------------
Excitation n. 9: 16.845016 eV f = 0.7362 <S**2> = 0.5241
-------------------------------------------------------------
1A -> 5A = -0.597466
1A -> 6A = -0.363532
1B -> 5B = 0.696275
-------------------------------------------------------------
Excitation n. 10: 16.845016 eV f = 0.7362 <S**2> = 0.5241
-------------------------------------------------------------
1A -> 5A = -0.363532
1A -> 6A = 0.597466
1B -> 6B = -0.696275
-------------------------------------------------------------
Excitation n. 11: 18.948344 eV f = 0.1805 <S**2> = 1.5096
-------------------------------------------------------------
1A -> 7A = 0.698257
1B -> 7B = -0.698257
-------------------------------------------------------------
Excitation n. 12: 20.256246 eV f = 0.0000 <S**2> = 0.4634
-------------------------------------------------------------
1A -> 7A = -0.703180
1B -> 7B = -0.703180
-------------------------------------------------------------
Excitation n. 13: 21.647293 eV f = 0.0262 <S**2> = 1.4748
-------------------------------------------------------------
1A -> 8A = -0.696698
1B -> 8B = -0.680413
1B -> 9B = -0.158925
-------------------------------------------------------------
Excitation n. 14: 21.647293 eV f = 0.0262 <S**2> = 1.4748
-------------------------------------------------------------
1A -> 9A = 0.696698
1B -> 8B = -0.158925
1B -> 9B = 0.680413
-------------------------------------------------------------
Excitation n. 15: 22.343677 eV f = 0.0000 <S**2> = 0.4962
-------------------------------------------------------------
1A -> 8A = -0.515322
1A -> 9A = -0.479085
1B -> 8B = 0.436157
1B -> 9B = 0.552129
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Excitation n. 16: 22.343677 eV f = 0.0000 <S**2> = 0.4962
-------------------------------------------------------------
1A -> 8A = 0.479085
1A -> 9A = -0.515322
1B -> 8B = -0.552129
1B -> 9B = 0.436157
-------------------------------------------------------------
Excitation n. 17: 29.461513 eV f = 0.0000 <S**2> = 1.5276
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1A -> 10A = -0.700692
1B -> 10B = 0.700692
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Excitation n. 18: 30.084185 eV f = 0.0190 <S**2> = 0.4752
-------------------------------------------------------------
1A -> 10A = -0.702310
1B -> 10B = -0.702310
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Excitation n. 19: 34.959333 eV f = 0.0038 <S**2> = 1.3070
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1A -> 11A = -0.703785
1B -> 11B = 0.703785
-------------------------------------------------------------
Excitation n. 20: 35.567187 eV f = 0.0000 <S**2> = 0.9855
-------------------------------------------------------------
1A -> 11A = 0.681762
1A -> 12A = -0.181140
1B -> 11B = 0.681762
1B -> 12B = -0.181140
Thomas-Reiche-Kuhn sum rule = 2.179272
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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 = -1.0164011959
-------------------------------------------------------------------------------
Total CPU time for G0W0 = 0.546 seconds
Total CPU time for QuAcK = 21.174 seconds
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