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sfBSE/output/H2/BSE/h2_bse_50.out

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BSE output H2
2021-01-18 09:35:59 +01:00
210 significant shell pairs computed in 0.000186 seconds
0
Computed Electron repulsion integrals Integrals in parallel in 3.487475 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 5.5746920701
------------------
Nuclear repulsion energy = 0.1793821053
------------------
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 = 1.060 seconds
Lowdin orthogonalization
************************************************
* Unrestricted Hartree-Fock calculation *
************************************************
----------------------------------------------------------
| # | E(UHF) | Ex(UHF) | Conv |
----------------------------------------------------------
| 1 | -0.8203137832 | -0.4069064444 | 1.000000 |
| 2 | -0.8739511060 | -0.4082291632 | 0.071687 |
| 3 | -0.9449210772 | -0.4945917569 | 0.075868 |
| 4 | -0.9882150043 | -0.5700332830 | 0.038711 |
| 5 | -0.9981625558 | -0.6026808909 | 0.014566 |
| 6 | -0.9997756895 | -0.6154969151 | 0.005389 |
| 7 | -1.0000218244 | -0.6206708796 | 0.002207 |
| 8 | -1.0000596529 | -0.6227897245 | 0.000921 |
| 9 | -1.0000655670 | -0.6236590321 | 0.000381 |
| 10 | -1.0000665049 | -0.6240149116 | 0.000157 |
| 11 | -1.0000666551 | -0.6241601891 | 0.000064 |
| 12 | -1.0000666793 | -0.6242193437 | 0.000026 |
| 13 | -1.0000666832 | -0.6242433809 | 0.000011 |
| 14 | -1.0000666839 | -0.6242531326 | 0.000004 |
| 15 | -1.0000666840 | -0.6242570838 | 0.000002 |
| 16 | -1.0000666840 | -0.6242586832 | 0.000001 |
| 17 | -1.0000666840 | -0.6242593302 | 0.000000 |
| 18 | -1.0000666840 | -0.6242595917 | 0.000000 |
| 19 | -1.0000666840 | -0.6242596974 | 0.000000 |
----------------------------------------------------------
-------------------------------------------------
Summary
-------------------------------------------------
One-electron energy: -1.3590949081 au
One-electron a energy: -0.6795474540 au
One-electron b energy: -0.6795474540 au
Kinetic energy: 0.9982942193 au
Kinetic a energy: 0.4991471097 au
Kinetic b energy: 0.4991471097 au
Potential energy: -2.3573891274 au
Potential a energy: -1.1786945637 au
Potential b energy: -1.1786945637 au
-------------------------------------------------
Two-electron energy: 0.1796461188 au
Two-electron aa energy: -0.0000000000 au
Two-electron ab energy: 0.1796461188 au
Two-electron bb energy: -0.0000000000 au
Hartree energy: 0.8039058162 au
Hartree aa energy: 0.3121298487 au
Hartree ab energy: 0.1796461188 au
Hartree bb energy: 0.3121298487 au
Exchange energy: -0.6242596974 au
Exchange a energy: -0.3121298487 au
Exchange b energy: -0.3121298487 au
-------------------------------------------------
Electronic energy: -1.1794487893 au
Nuclear repulsion: 0.1793821053 au
UHF energy: -1.0000666840 au
-------------------------------------------------
UHF HOMO a energy: -13.603008 eV
UHF LUMO a energy: 1.315360 eV
UHF HOMOa-LUMOa gap: 14.918369 eV
-------------------------------------------------
UHF HOMO b energy: -13.603008 eV
UHF LUMO b energy: 1.315360 eV
UHF HOMOb-LUMOb gap : 14.918369 eV
-------------------------------------------------
S (exact) : 1.000000
S : 2.230670
<S**2> (exact) : 0.000000
<S**2> : 0.993972
-------------------------------------------------
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 0.01396014 -0.72937494 0.06783076 -0.03226992 -0.17207062
2 -0.00139193 -0.01996026 -0.00019088 0.36930732 -0.08311057
3 -0.00570877 0.77380232 -0.04420657 -3.05863633 0.63845425
4 -0.00099059 -0.87475026 0.28195423 1.91040328 -0.33567143
5 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
6 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
7 0.00010562 0.00322569 0.02381970 -0.03357264 0.46663637
8 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
9 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
10 0.00016845 -0.01170250 -0.09264704 0.12165486 -1.70314523
11 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
12 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
13 0.00080424 0.00487317 0.03394913 -0.05908318 0.88519405
14 0.00011579 -0.00878857 0.00117263 0.02592770 -0.00327932
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
16 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
17 0.00011579 -0.00878857 0.00117263 0.02592770 -0.00327932
18 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
19 0.00003972 -0.00884802 -0.00328689 0.02579734 -0.01028972
20 0.00009014 -0.07834204 -0.00921476 0.33167495 -0.08931290
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
22 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
23 0.00009014 -0.07834204 -0.00921476 0.33167495 -0.08931290
24 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
25 0.00063304 -0.07807082 0.00865079 0.33201824 -0.05706396
26 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
27 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
28 -0.00003907 0.00212373 0.01510454 -0.02206595 0.30339231
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 -0.00003907 0.00212373 0.01510454 -0.02206595 0.30339231
34 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
35 0.00004792 0.00477218 0.03603379 -0.04919370 0.68152054
36 1.00996679 0.08432669 -0.08616935 0.00444741 -0.14157804
37 -0.00497251 -0.00548018 -0.24848962 -0.01121784 -0.04829902
38 -0.00736331 0.09066546 2.66056700 0.08789858 0.30925803
39 -0.00243811 -0.00031316 -2.08618327 -0.27638193 -0.04206962
40 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
41 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
42 -0.00026614 0.00510405 -0.04825111 -0.00982237 -0.55690276
43 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
44 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
45 0.00096288 -0.01414579 0.17355998 0.02646023 2.01471907
46 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
47 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
48 -0.00043028 0.01961781 -0.09156604 -0.04685366 -1.14086574
49 0.00071620 -0.00071978 -0.02417754 -0.00135421 -0.00117901
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
51 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
52 0.00071620 -0.00071978 -0.02417754 -0.00135421 -0.00117901
53 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
54 0.00070311 -0.00177242 -0.02455534 0.00346526 -0.00685491
55 0.00086474 -0.01198170 -0.28201755 0.00573120 -0.05371095
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
58 0.00086474 -0.01198170 -0.28201755 0.00573120 -0.05371095
59 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
60 0.00092532 -0.00870384 -0.27987141 -0.01379818 -0.02721812
61 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
62 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
63 -0.00017314 0.00320346 -0.03147515 -0.00675051 -0.36110298
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 -0.00017314 0.00320346 -0.03147515 -0.00675051 -0.36110298
69 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
70 -0.00039483 0.00671369 -0.07048037 -0.01251781 -0.81018858
6 7 8 9 10
1 0.00000000 0.00000000 0.00000000 0.00000000 0.05885639
2 0.00000000 0.00000000 0.00000000 0.00000000 0.09652280
3 0.00000000 0.00000000 0.00000000 0.00000000 -0.69881255
4 0.00000000 0.00000000 0.00000000 0.00000000 0.58963288
5 0.03271789 -0.23914080 0.64768864 0.39204002 0.00000000
6 -0.23914080 -0.03271789 0.39204002 -0.64768864 0.00000000
7 0.00000000 0.00000000 0.00000000 0.00000000 0.58756891
8 -0.11921522 0.87136487 -2.35893984 -1.42784473 0.00000000
9 0.87136487 0.11921522 -1.42784473 2.35893984 0.00000000
10 0.00000000 0.00000000 0.00000000 0.00000000 -2.13743052
11 0.05884971 -0.43014281 1.27251563 0.77024208 0.00000000
12 -0.43014281 -0.05884971 0.77024208 -1.27251563 0.00000000
13 0.00000000 0.00000000 0.00000000 0.00000000 1.28606972
14 0.00000000 0.00000000 0.00000000 0.00000000 0.00134312
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
16 -0.00021808 0.00159400 0.00041845 0.00025329 0.00000000
17 0.00000000 0.00000000 0.00000000 0.00000000 0.00134312
18 0.00159400 0.00021808 0.00025329 -0.00041845 0.00000000
19 0.00000000 0.00000000 0.00000000 0.00000000 0.00950084
20 0.00000000 0.00000000 0.00000000 0.00000000 0.08378347
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
22 0.00094414 -0.00690086 -0.00184124 -0.00111449 0.00000000
23 0.00000000 0.00000000 0.00000000 0.00000000 0.08378347
24 -0.00690086 -0.00094414 -0.00111449 0.00184124 0.00000000
25 0.00000000 0.00000000 0.00000000 0.00000000 0.04453215
26 0.04790409 -0.35013939 0.94442489 0.57165175 0.00000000
27 -0.15658709 -0.02142336 0.25565044 -0.42235965 0.00000000
28 0.00000000 0.00000000 0.00000000 0.00000000 0.38176431
29 0.02142336 -0.15658709 0.42235965 0.25565044 0.00000000
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
31 0.02150885 -0.15721193 0.42220346 0.25555590 0.00000000
32 -0.35013939 -0.04790409 0.57165175 -0.94442489 0.00000000
33 0.00000000 0.00000000 0.00000000 0.00000000 0.38176431
34 -0.15721193 -0.02150885 0.25555590 -0.42220346 0.00000000
35 0.00000000 0.00000000 0.00000000 0.00000000 0.85101279
36 0.00000000 0.00000000 0.00000000 0.00000000 -0.10020343
37 0.00000000 0.00000000 0.00000000 0.00000000 -0.10084806
38 0.00000000 0.00000000 0.00000000 0.00000000 0.73304777
39 0.00000000 0.00000000 0.00000000 0.00000000 -0.59081053
40 0.09589662 -0.70092514 -0.15381621 -0.09310354 0.00000000
41 -0.70092514 -0.09589662 -0.09310354 0.15381621 0.00000000
42 0.00000000 0.00000000 0.00000000 0.00000000 0.39643756
43 -0.34623155 2.53066682 0.55348684 0.33502053 0.00000000
44 2.53066682 0.34623155 0.33502053 -0.55348684 0.00000000
45 0.00000000 0.00000000 0.00000000 0.00000000 -1.42147680
46 0.19492154 -1.42471554 -0.35428576 -0.21444593 0.00000000
47 -1.42471554 -0.19492154 -0.21444593 0.35428576 0.00000000
48 0.00000000 0.00000000 0.00000000 0.00000000 0.97885241
49 0.00000000 0.00000000 0.00000000 0.00000000 -0.00094766
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
51 0.00006617 -0.00048364 0.00155616 0.00094193 0.00000000
52 0.00000000 0.00000000 0.00000000 0.00000000 -0.00094766
53 -0.00048364 -0.00006617 0.00094193 -0.00155616 0.00000000
54 0.00000000 0.00000000 0.00000000 0.00000000 -0.01183682
55 0.00000000 0.00000000 0.00000000 0.00000000 -0.09627256
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 -0.00029359 0.00214586 -0.00701768 -0.00424774 0.00000000
58 0.00000000 0.00000000 0.00000000 0.00000000 -0.09627256
59 0.00214586 0.00029359 -0.00424774 0.00701768 0.00000000
60 0.00000000 0.00000000 0.00000000 0.00000000 -0.04229443
61 0.13960804 -1.02041953 -0.22247164 -0.13466005 0.00000000
62 -0.45634549 -0.06243461 -0.06022181 0.09949234 0.00000000
63 0.00000000 0.00000000 0.00000000 0.00000000 0.25660989
64 0.06243461 -0.45634549 -0.09949234 -0.06022181 0.00000000
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
66 0.06246143 -0.45654148 -0.09889010 -0.05985727 0.00000000
67 -1.02041953 -0.13960804 -0.13466005 0.22247164 0.00000000
68 0.00000000 0.00000000 0.00000000 0.00000000 0.25660989
69 -0.45654148 -0.06246143 -0.05985727 0.09889010 0.00000000
70 0.00000000 0.00000000 0.00000000 0.00000000 0.57002487
11 12 13 14 15
1 -0.94165906 -2.85013399 -0.16002560 0.00000000 0.00000000
2 -0.34725394 -1.24725894 -0.09092313 0.00000000 0.00000000
3 2.00454285 6.44047216 0.33270745 0.00000000 0.00000000
4 -0.03697766 -0.66365657 0.05236912 0.00000000 0.00000000
5 0.00000000 0.00000000 0.00000000 0.17392603 -0.69120391
6 0.00000000 0.00000000 0.00000000 -0.69120391 -0.17392603
7 0.05898152 -0.00197090 -1.11137676 0.00000000 0.00000000
8 0.00000000 0.00000000 0.00000000 -0.65514866 2.60364317
9 0.00000000 0.00000000 0.00000000 2.60364317 0.65514866
10 -0.22544129 0.00774268 4.20462863 0.00000000 0.00000000
11 0.00000000 0.00000000 0.00000000 0.11265558 -0.44770743
12 0.00000000 0.00000000 0.00000000 -0.44770743 -0.11265558
13 0.04201088 -0.05919006 -0.66115212 0.00000000 0.00000000
14 -0.01748437 -0.05998423 -0.02006988 0.00000000 0.00000000
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
16 0.00000000 0.00000000 0.00000000 -0.00259030 0.01029419
17 -0.01748437 -0.05998423 -0.02006988 0.00000000 0.00000000
18 0.00000000 0.00000000 0.00000000 0.01029419 0.00259030
19 -0.02975954 -0.05886264 0.03194314 0.00000000 0.00000000
20 -0.33021104 -0.95637035 0.06457335 0.00000000 0.00000000
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
22 0.00000000 0.00000000 0.00000000 0.01611329 -0.06403625
23 -0.33021104 -0.95637035 0.06457335 0.00000000 0.00000000
24 0.00000000 0.00000000 0.00000000 -0.06403625 -0.01611329
25 -0.27065816 -0.96092864 -0.26361530 0.00000000 0.00000000
26 0.00000000 0.00000000 0.00000000 0.25738908 -1.02289656
27 0.00000000 0.00000000 0.00000000 -0.45745325 -0.11510789
28 0.03719864 0.00008395 -0.73243053 0.00000000 0.00000000
29 0.00000000 0.00000000 0.00000000 0.11510789 -0.45745325
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
31 0.00000000 0.00000000 0.00000000 0.11545592 -0.45883635
32 0.00000000 0.00000000 0.00000000 -1.02289656 -0.25738908
33 0.03719864 0.00008395 -0.73243053 0.00000000 0.00000000
34 0.00000000 0.00000000 0.00000000 -0.45883635 -0.11545592
35 0.08885425 -0.00106625 -1.64523422 0.00000000 0.00000000
36 -2.79026347 0.82126855 -0.10006778 0.00000000 0.00000000
37 -1.24812130 0.43304523 -0.10693142 0.00000000 0.00000000
38 6.52849639 -2.02925302 0.32501624 0.00000000 0.00000000
39 -0.69850971 0.37211095 -0.05535166 0.00000000 0.00000000
40 0.00000000 0.00000000 0.00000000 0.51870210 -2.06138738
41 0.00000000 0.00000000 0.00000000 -2.06138738 -0.51870210
42 -0.03547865 -0.07144451 1.71387918 0.00000000 0.00000000
43 0.00000000 0.00000000 0.00000000 -1.96900655 7.82507970
44 0.00000000 0.00000000 0.00000000 7.82507970 1.96900655
45 0.13712412 0.27316388 -6.51725523 0.00000000 0.00000000
46 0.00000000 0.00000000 0.00000000 0.37333149 -1.48366629
47 0.00000000 0.00000000 0.00000000 -1.48366629 -0.37333149
48 0.01630031 -0.08896613 1.20379222 0.00000000 0.00000000
49 -0.05705058 0.01912718 -0.01002945 0.00000000 0.00000000
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
51 0.00000000 0.00000000 0.00000000 0.00093328 -0.00370896
52 -0.05705058 0.01912718 -0.01002945 0.00000000 0.00000000
53 0.00000000 0.00000000 0.00000000 -0.00370896 -0.00093328
54 -0.06287488 0.00709284 0.01915232 0.00000000 0.00000000
55 -0.94583971 0.25711467 0.03023965 0.00000000 0.00000000
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 0.00000000 0.00000000 0.00000000 -0.00603985 0.02400311
58 -0.94583971 0.25711467 0.03023965 0.00000000 0.00000000
59 0.00000000 0.00000000 0.00000000 0.02400311 0.00603985
60 -0.91606801 0.31809447 -0.16046203 0.00000000 0.00000000
61 0.00000000 0.00000000 0.00000000 0.76673277 -3.04709249
62 0.00000000 0.00000000 0.00000000 -1.36270119 -0.34289332
63 -0.02355141 -0.04485095 1.13111405 0.00000000 0.00000000
64 0.00000000 0.00000000 0.00000000 0.34289332 -1.36270119
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
66 0.00000000 0.00000000 0.00000000 0.34300319 -1.36313783
67 0.00000000 0.00000000 0.00000000 -3.04709249 -0.76673277
68 -0.02355141 -0.04485095 1.13111405 0.00000000 0.00000000
69 0.00000000 0.00000000 0.00000000 -1.36313783 -0.34300319
70 -0.05481319 -0.10598272 2.53320504 0.00000000 0.00000000
16 17 18 19 20
1 0.00000000 0.00000000 -0.10911370 0.00000000 0.00000000
2 0.00000000 0.00000000 0.11377563 0.00000000 0.00000000
3 0.00000000 0.00000000 -0.07885375 0.00000000 0.00000000
4 0.00000000 0.00000000 0.20133389 0.00000000 0.00000000
5 -2.01708761 -0.76082674 0.00000000 0.00000000 0.00000000
6 0.76082674 -2.01708761 0.00000000 0.00000000 0.00000000
7 0.00000000 0.00000000 1.61134329 0.00000000 0.00000000
8 7.62235472 2.87508151 0.00000000 0.00000000 0.00000000
9 -2.87508151 7.62235472 0.00000000 0.00000000 0.00000000
10 0.00000000 0.00000000 -6.07811190 0.00000000 0.00000000
11 -1.41961622 -0.53546607 0.00000000 0.00000000 0.00000000
12 0.53546607 -1.41961622 0.00000000 0.00000000 0.00000000
13 0.00000000 0.00000000 1.21072496 0.00000000 0.00000000
14 0.00000000 0.00000000 -0.03027016 -0.00082469 0.00000049
15 0.00000000 0.00000000 0.00000000 -0.00000057 -0.00095227
16 -0.00464811 -0.00175322 0.00000000 0.00000000 0.00000000
17 0.00000000 0.00000000 -0.03027016 0.00082469 -0.00000049
18 0.00175322 -0.00464811 0.00000000 0.00000000 0.00000000
19 0.00000000 0.00000000 0.03831147 0.00000000 0.00000000
20 0.00000000 0.00000000 0.14147866 0.00575849 -0.00000344
21 0.00000000 0.00000000 0.00000000 0.00000398 0.00664933
22 0.03001403 0.01132101 0.00000000 0.00000000 0.00000000
23 0.00000000 0.00000000 0.14147866 -0.00575849 0.00000344
24 -0.01132101 0.03001403 0.00000000 0.00000000 0.00000000
25 0.00000000 0.00000000 -0.31643075 0.00000000 0.00000000
26 -2.97724885 -1.12299065 0.00000000 0.00000000 0.00000000
27 0.50221669 -1.33146616 0.00000000 0.00000000 0.00000000
28 0.00000000 0.00000000 1.06552148 0.00000795 -0.00000000
29 -1.33146616 -0.50221669 0.00000000 0.00000000 0.00000000
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31 -2.05972119 0.81701973 0.00000000 0.00000000 0.00000000
32 1.82637908 4.60433397 0.00000000 0.00000000 0.00000000
33 0.00000000 0.00000000 -2.23255811 0.02878037 0.00232890
34 0.81701973 2.05972119 0.00000000 0.00000000 0.00000000
35 0.00000000 0.00000000 -5.00485222 0.08010348 -0.01040356
36 0.00000000 0.00000000 -0.03842845 54.60573451 -53.85010247
37 0.00000000 0.00000000 0.04356881 -26.53243293 26.01496523
38 0.00000000 0.00000000 -0.02742999 -32.05945106 31.93212445
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41 -0.12722591 -0.32073878 0.00000000 0.00000000 0.00000000
42 0.00000000 0.00000000 -0.64369642 -0.05020138 -0.01005718
43 -2.01389463 0.79884193 0.00000000 0.00000000 0.00000000
44 0.79884193 2.01389463 0.00000000 0.00000000 0.00000000
45 0.00000000 0.00000000 3.71527774 0.17817155 0.02726911
46 0.16292265 -0.06462575 0.00000000 0.00000000 0.00000000
47 -0.06462575 -0.16292265 0.00000000 0.00000000 0.00000000
48 0.00000000 0.00000000 -0.37940935 -0.03148591 0.00610240
49 0.00000000 0.00000000 0.01822197 3.55654090 -3.46875389
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
51 0.00937920 -0.00372040 0.00000000 0.00000000 0.00000000
52 0.00000000 0.00000000 0.01822197 3.55654090 -3.46875389
53 -0.00372040 -0.00937920 0.00000000 0.00000000 0.00000000
54 0.00000000 0.00000000 -0.06882246 3.53328566 -3.49080023
55 0.00000000 0.00000000 -0.02863600 3.25929661 -3.30642459
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 -0.00788439 0.00312746 0.00000000 0.00000000 0.00000000
58 0.00000000 0.00000000 -0.02863600 3.25929661 -3.30642459
59 0.00312746 0.00788439 0.00000000 0.00000000 0.00000000
60 0.00000000 0.00000000 0.04843686 3.29262859 -3.27623435
61 1.11407386 -0.44191433 0.00000000 0.00000000 0.00000000
62 -0.19763010 -0.49822897 0.00000000 0.00000000 0.00000000
63 0.00000000 0.00000000 -0.88847202 -0.02881163 0.00145553
64 0.49822897 -0.19763010 0.00000000 0.00000000 0.00000000
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
66 0.50046047 -0.19851526 0.00000000 0.00000000 0.00000000
67 -0.44191433 -1.11407386 0.00000000 0.00000000 0.00000000
68 0.00000000 0.00000000 -0.88847202 -0.02881163 0.00145553
69 -0.19851526 -0.50046047 0.00000000 0.00000000 0.00000000
70 0.00000000 0.00000000 -2.00906592 -0.07969782 -0.01281403
-----------------------------------------
UHF spin-down orbital coefficients
-----------------------------------------
1 2 3 4 5
1 1.00996679 -0.08432669 -0.08616935 0.00444741 0.14157804
2 -0.00497251 0.00548018 -0.24848962 -0.01121784 0.04829902
3 -0.00736331 -0.09066546 2.66056700 0.08789858 -0.30925803
4 -0.00243811 0.00031316 -2.08618327 -0.27638193 0.04206962
5 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
6 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
7 0.00026614 0.00510405 0.04825111 0.00982237 -0.55690276
8 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
9 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
10 -0.00096288 -0.01414579 -0.17355998 -0.02646023 2.01471907
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12 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
13 0.00043028 0.01961781 0.09156604 0.04685366 -1.14086574
14 0.00071620 0.00071978 -0.02417754 -0.00135421 0.00117901
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
16 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
17 0.00071620 0.00071978 -0.02417754 -0.00135421 0.00117901
18 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
19 0.00070311 0.00177242 -0.02455534 0.00346526 0.00685491
20 0.00086474 0.01198170 -0.28201755 0.00573120 0.05371095
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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23 0.00086474 0.01198170 -0.28201755 0.00573120 0.05371095
24 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
25 0.00092532 0.00870384 -0.27987141 -0.01379818 0.02721812
26 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
27 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
28 0.00017314 0.00320346 0.03147515 0.00675051 -0.36110298
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 0.00017314 0.00320346 0.03147515 0.00675051 -0.36110298
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35 0.00039483 0.00671369 0.07048037 0.01251781 -0.81018858
36 0.01396014 0.72937494 0.06783076 -0.03226992 0.17207062
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38 -0.00570877 -0.77380232 -0.04420657 -3.05863633 -0.63845425
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52 0.00011579 0.00878857 0.00117263 0.02592770 0.00327932
53 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
54 0.00003972 0.00884802 -0.00328689 0.02579734 0.01028972
55 0.00009014 0.07834204 -0.00921476 0.33167495 0.08931290
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58 0.00009014 0.07834204 -0.00921476 0.33167495 0.08931290
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60 0.00063304 0.07807082 0.00865079 0.33201824 0.05706396
61 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
62 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
63 0.00003907 0.00212373 -0.01510454 0.02206595 0.30339231
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69 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
70 -0.00004792 0.00477218 -0.03603379 0.04919370 0.68152054
6 7 8 9 10
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3 0.00000000 0.00000000 0.00000000 0.00000000 0.73304777
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5 -0.06261421 0.70467842 0.03186859 0.17695222 0.00000000
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8 0.22606651 -2.54421791 -0.11467482 -0.63673866 0.00000000
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26 -0.09115490 1.02588362 0.04609305 0.25593435 0.00000000
27 -0.45878910 -0.04076571 0.11445732 -0.02061344 0.00000000
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29 -0.04076571 0.45878910 0.02061344 0.11445732 0.00000000
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32 -1.02588362 -0.09115490 0.25593435 -0.04609305 0.00000000
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34 -0.45898615 -0.04078322 0.11376449 -0.02048866 0.00000000
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43 0.07783973 -0.87603081 0.48873973 2.71375592 0.00000000
44 0.87603081 0.07783973 2.71375592 -0.48873973 0.00000000
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46 -0.03842500 0.43244612 -0.26364765 -1.46391899 0.00000000
47 -0.43244612 -0.03842500 -1.46391899 0.26364765 0.00000000
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51 -0.00014239 0.00160253 0.00008670 0.00048140 0.00000000
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53 -0.00160253 -0.00014239 0.00048140 -0.00008670 0.00000000
54 0.00000000 0.00000000 0.00000000 0.00000000 0.00950084
55 0.00000000 0.00000000 0.00000000 0.00000000 0.08378347
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57 0.00061646 -0.00693781 -0.00038148 -0.00211819 0.00000000
58 0.00000000 0.00000000 0.00000000 0.00000000 0.08378347
59 0.00693781 0.00061646 -0.00211819 0.00038148 0.00000000
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69 -0.15805376 -0.01404387 -0.48570850 0.08747472 0.00000000
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11 12 13 14 15
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16 17 18 19 20
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61 62 63 64 65
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2 -3.20135307 0.00000000 0.00000000 0.96458327 -0.07062976
3 -9.30952101 0.00000000 0.00000000 3.20365813 -0.30049889
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37 -1.19974051 0.00000000 0.00000000 -3.09354819 -0.32487062
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52 -0.16213551 0.00000000 0.00000000 -0.56971803 -0.06964804
53 0.00000000 0.00371764 0.00973038 0.00000000 0.00000000
54 -0.20794588 0.00000000 0.00000000 -0.56025522 0.00313674
55 0.28730784 0.00000000 0.00000000 0.91671011 0.11917406
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 0.00000000 0.00802302 -0.00306532 0.00000000 0.00000000
58 0.28730784 0.00000000 0.00000000 0.91671011 0.11917406
59 0.00000000 -0.00306532 -0.00802302 0.00000000 0.00000000
60 0.32236969 0.00000000 0.00000000 0.91033994 0.05602829
61 0.00000000 1.01393543 -0.38738978 0.00000000 0.00000000
62 0.00000000 -0.17324598 -0.45344571 0.00000000 0.00000000
63 0.03035539 0.00000000 0.00000000 0.13498300 -0.70852656
64 0.00000000 0.45344571 -0.17324598 0.00000000 0.00000000
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67 0.00000000 -0.38738978 -1.01393543 0.00000000 0.00000000
68 0.03035539 0.00000000 0.00000000 0.13498300 -0.70852656
69 0.00000000 -0.17238794 -0.45119992 0.00000000 0.00000000
70 0.05204989 0.00000000 0.00000000 0.30622532 -1.56488532
66 67 68 69 70
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2 0.00000000 0.00000000 0.04356881 -26.53243293 -26.01496523
3 0.00000000 0.00000000 -0.02742999 -32.05945106 -31.93212445
4 0.00000000 0.00000000 0.09658857 -15.42208896 -15.02436167
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24 -0.00832921 0.00160276 0.00000000 0.00000000 0.00000000
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27 -0.52633812 0.10128156 0.00000000 0.00000000 0.00000000
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31 0.10173519 0.52869551 0.00000000 0.00000000 0.00000000
32 -1.17692781 0.22647246 0.00000000 0.00000000 0.00000000
33 0.00000000 0.00000000 0.88847202 0.02881163 0.00145553
34 -0.52869551 0.10173519 0.00000000 0.00000000 0.00000000
35 0.00000000 0.00000000 2.00906592 0.07969782 -0.01281403
36 0.00000000 0.00000000 -0.51767882 52.98461689 -55.44935084
37 0.00000000 0.00000000 0.08141618 -25.74863759 26.79137549
38 0.00000000 0.00000000 0.42852706 -31.09751487 32.87021968
39 0.00000000 0.00000000 0.05178984 -14.96986509 15.47623760
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41 1.30982890 -0.25204619 0.00000000 0.00000000 0.00000000
42 0.00000000 0.00000000 1.43603272 -0.05051819 -0.00854875
43 1.67011228 8.67920798 0.00000000 0.00000000 0.00000000
44 -8.67920798 1.67011228 0.00000000 0.00000000 0.00000000
45 0.00000000 0.00000000 -9.04115806 0.17904021 0.02189304
46 -0.12432214 -0.64607497 0.00000000 0.00000000 0.00000000
47 0.64607497 -0.12432214 0.00000000 0.00000000 0.00000000
48 0.00000000 0.00000000 0.75023956 -0.03131895 0.00704008
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50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
51 -0.00053488 -0.00277965 0.00000000 0.00000000 0.00000000
52 0.00000000 0.00000000 0.00872380 3.45193074 -3.57268976
53 0.00277965 -0.00053488 0.00000000 0.00000000 0.00000000
54 0.00000000 0.00000000 0.06435662 3.42799803 -3.59406300
55 0.00000000 0.00000000 -0.02555843 3.15943093 -3.40149971
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 0.00044408 0.00230780 0.00000000 0.00000000 0.00000000
58 0.00000000 0.00000000 -0.02555843 3.15943093 -3.40149971
59 -0.00230780 0.00044408 0.00000000 0.00000000 0.00000000
60 0.00000000 0.00000000 -0.07409271 3.19366559 -3.37229712
61 -0.93598358 -4.86410182 0.00000000 0.00000000 0.00000000
62 2.17529247 -0.41858458 0.00000000 0.00000000 0.00000000
63 0.00000000 0.00000000 2.23255811 -0.02878037 0.00232890
64 -0.41858458 -2.17529247 0.00000000 0.00000000 0.00000000
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
66 -0.41870664 -2.17592678 0.00000000 0.00000000 0.00000000
67 4.86410182 -0.93598358 0.00000000 0.00000000 0.00000000
68 0.00000000 0.00000000 2.23255811 -0.02878037 0.00232890
69 2.17592678 -0.41870664 0.00000000 0.00000000 0.00000000
70 0.00000000 0.00000000 5.00485222 -0.08010348 -0.01040356
---------------------------------------
UHF spin-up orbital energies
---------------------------------------
1
1 -0.49990133
2 0.04833860
3 0.25340484
4 0.35882865
5 0.42618244
6 0.47240279
7 0.47240279
8 0.55070073
9 0.55070073
10 0.67630781
11 1.11401742
12 1.22850347
13 1.80695424
14 1.81686941
15 1.81686941
16 1.90205195
17 1.90205195
18 1.93613111
19 2.06805803
20 2.06805803
21 2.07014605
22 2.07014605
23 2.09485747
24 2.11277708
25 2.11277708
26 2.11497681
27 2.11497681
28 2.23987370
29 3.04883045
30 3.15176247
31 4.42358485
32 4.42358485
33 4.46553926
34 4.48935923
35 4.48935923
36 4.58440814
37 6.05484544
38 6.05484544
39 6.05484628
40 6.05484628
41 6.05492981
42 6.05492981
43 6.05750011
44 6.08650014
45 6.08650014
46 6.08650492
47 6.08650492
48 6.08657189
49 6.08657189
50 6.08912531
51 8.12061837
52 8.12061837
53 8.12076277
54 8.12076277
55 8.12582416
56 8.16470036
57 8.16470036
58 8.16516675
59 8.16516675
60 8.18786559
61 9.63481833
62 9.69844758
63 9.69844758
64 9.71275371
65 9.72929485
66 9.74623592
67 9.74623592
68 9.78460456
69 22.26254714
70 22.66429222
---------------------------------------
UHF spin-down orbital energies
---------------------------------------
1
1 -0.49990133
2 0.04833860
3 0.25340484
4 0.35882865
5 0.42618244
6 0.47240279
7 0.47240279
8 0.55070073
9 0.55070073
10 0.67630781
11 1.11401742
12 1.22850347
13 1.80695424
14 1.81686941
15 1.81686941
16 1.90205195
17 1.90205195
18 1.93613111
19 2.06805803
20 2.06805803
21 2.07014605
22 2.07014605
23 2.09485747
24 2.11277708
25 2.11277708
26 2.11497681
27 2.11497681
28 2.23987370
29 3.04883045
30 3.15176247
31 4.42358485
32 4.42358485
33 4.46553926
34 4.48935923
35 4.48935923
36 4.58440814
37 6.05484544
38 6.05484544
39 6.05484628
40 6.05484628
41 6.05492981
42 6.05492981
43 6.05750011
44 6.08650014
45 6.08650014
46 6.08650492
47 6.08650492
48 6.08657189
49 6.08657189
50 6.08912531
51 8.12061837
52 8.12061837
53 8.12076277
54 8.12076277
55 8.12582416
56 8.16470036
57 8.16470036
58 8.16516675
59 8.16516675
60 8.18786559
61 9.63481833
62 9.69844758
63 9.69844758
64 9.71275371
65 9.72929485
66 9.74623592
67 9.74623592
68 9.78460456
69 22.26254714
70 22.66429222
Total CPU time for UHF = 1.679 seconds
AO to MO transformation... Please be patient
Total CPU time for AO to MO transformation = 15.841 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 | 0.551333 | 15.002544 |
| 2 | 0.552676 | 15.039085 |
| 3 | 0.797451 | 21.699759 |
| 4 | 0.798463 | 21.727289 |
| 5 | 0.860169 | 23.406394 |
| 6 | 0.860218 | 23.407734 |
| 7 | 0.954084 | 25.961949 |
| 8 | 0.970750 | 26.415451 |
| 9 | 1.016737 | 27.666819 |
| 10 | 1.016737 | 27.666819 |
| 11 | 1.027126 | 27.949520 |
| 12 | 1.027126 | 27.949520 |
| 13 | 1.064375 | 28.963123 |
| 14 | 1.064375 | 28.963123 |
| 15 | 1.065199 | 28.985543 |
| 16 | 1.065199 | 28.985543 |
| 17 | 1.204762 | 32.783246 |
| 18 | 1.205143 | 32.793617 |
| 19 | 1.674363 | 45.561751 |
| 20 | 1.677361 | 45.643324 |
-------------------------------------------------------------
*** 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| -13.603008 -13.603008| 0.037475 0.037475| 0.962901 0.962901| -13.566923 -13.566923|
| 2| 1.315360 1.315360| -0.783066 -0.783066| 0.981171 0.981171| 0.547039 0.547039|
| 3| 6.895497 6.895497| -0.170558 -0.170558| 0.993541 0.993541| 6.726041 6.726041|
| 4| 9.764225 9.764225| -1.004070 -1.004070| 0.967607 0.967607| 8.792680 8.792680|
| 5| 11.597015 11.597015| -0.392872 -0.392872| 0.985126 0.985126| 11.209987 11.209987|
| 6| 12.854735 12.854735| -0.317518 -0.317518| 0.989249 0.989249| 12.540630 12.540630|
| 7| 12.854735 12.854735| -0.317518 -0.317518| 0.989249 0.989249| 12.540630 12.540630|
| 8| 14.985330 14.985330| -0.579065 -0.579065| 0.977912 0.977912| 14.419055 14.419055|
| 9| 14.985330 14.985330| -0.579065 -0.579065| 0.977912 0.977912| 14.419055 14.419055|
| 10| 18.403273 18.403273| -0.625091 -0.625091| 0.965373 0.965373| 17.799827 17.799827|
| 11| 30.313958 30.313958| -0.586751 -0.586751| 0.670516 0.670516| 29.920532 29.920532|
| 12| 33.429282 33.429282| -0.236241 -0.236241| 0.510256 0.510256| 33.308739 33.308739|
| 13| 49.169729 49.169729| -0.718846 -0.718846| 0.836488 0.836488| 48.568423 48.568423|
| 14| 49.439535 49.439535| -0.848914 -0.848914| 0.939969 0.939969| 48.641582 48.641582|
| 15| 49.439535 49.439535| -0.848914 -0.848914| 0.939969 0.939969| 48.641582 48.641582|
| 16| 51.757470 51.757470| -1.070605 -1.070605| 0.929617 0.929617| 50.762218 50.762218|
| 17| 51.757470 51.757470| -1.070605 -1.070605| 0.929617 0.929617| 50.762218 50.762218|
| 18| 52.684811 52.684811| -0.632271 -0.632271| 0.723671 0.723671| 52.227255 52.227255|
| 19| 56.274725 56.274725| -0.579669 -0.579669| 0.953981 0.953981| 55.721732 55.721732|
| 20| 56.274725 56.274725| -0.579669 -0.579669| 0.953981 0.953981| 55.721732 55.721732|
| 21| 56.331543 56.331543| -0.545854 -0.545854| 0.940028 0.940028| 55.818425 55.818425|
| 22| 56.331543 56.331543| -0.545854 -0.545854| 0.940028 0.940028| 55.818425 55.818425|
| 23| 57.003975 57.003975| -0.760240 -0.760240| 0.498836 0.498836| 56.624740 56.624740|
| 24| 57.491593 57.491593| -0.679853 -0.679853| 0.949272 0.949272| 56.846228 56.846228|
| 25| 57.491593 57.491593| -0.679853 -0.679853| 0.949272 0.949272| 56.846228 56.846228|
| 26| 57.551451 57.551451| -0.656717 -0.656717| 0.908698 0.908698| 56.954693 56.954693|
| 27| 57.551451 57.551451| -0.656717 -0.656717| 0.908698 0.908698| 56.954693 56.954693|
| 28| 60.950068 60.950068| -0.902329 -0.902329| 0.762181 0.762181| 60.262329 60.262329|
| 29| 82.962902 82.962902| 0.960899 0.960899| 0.367089 0.367089| 83.315638 83.315638|
| 30| 85.763825 85.763825| 0.706380 0.706380| 0.259209 0.259209| 85.946925 85.946925|
| 31| 120.371875 120.371875| -0.750140 -0.750140| 0.655856 0.655856| 119.879891 119.879891|
| 32| 120.371875 120.371875| -0.750140 -0.750140| 0.655856 0.655856| 119.879891 119.879891|
| 33| 121.513513 121.513513| -0.519980 -0.519980| 0.885401 0.885401| 121.053122 121.053122|
| 34| 122.161687 122.161687| -0.776440 -0.776440| 0.868223 0.868223| 121.487564 121.487564|
| 35| 122.161687 122.161687| -0.776440 -0.776440| 0.868223 0.868223| 121.487564 121.487564|
| 36| 124.748099 124.748099| -0.752735 -0.752735| 0.813316 0.813316| 124.135888 124.135888|
| 37| 164.760737 164.760737| -0.793016 -0.793016| 0.958272 0.958272| 164.000812 164.000812|
| 38| 164.760737 164.760737| -0.793016 -0.793016| 0.958272 0.958272| 164.000812 164.000812|
| 39| 164.760759 164.760759| -0.790648 -0.790648| 0.958189 0.958189| 164.003169 164.003169|
| 40| 164.760759 164.760759| -0.790648 -0.790648| 0.958189 0.958189| 164.003169 164.003169|
| 41| 164.763032 164.763032| -0.785924 -0.785924| 0.957608 0.957608| 164.010425 164.010425|
| 42| 164.763032 164.763032| -0.785924 -0.785924| 0.957608 0.957608| 164.010425 164.010425|
| 43| 164.832974 164.832974| -0.783083 -0.783083| 0.956819 0.956819| 164.083705 164.083705|
| 44| 165.622105 165.622105| -0.828923 -0.828923| 0.956079 0.956079| 164.829589 164.829589|
| 45| 165.622105 165.622105| -0.828923 -0.828923| 0.956079 0.956079| 164.829589 164.829589|
| 46| 165.622235 165.622235| -0.831314 -0.831314| 0.956168 0.956168| 164.827359 164.827359|
| 47| 165.622235 165.622235| -0.831314 -0.831314| 0.956168 0.956168| 164.827359 164.827359|
| 48| 165.624057 165.624057| -0.824519 -0.824519| 0.953596 0.953596| 164.837799 164.837799|
| 49| 165.624057 165.624057| -0.824519 -0.824519| 0.953596 0.953596| 164.837799 164.837799|
| 50| 165.693539 165.693539| -0.825065 -0.825065| 0.952103 0.952103| 164.907993 164.907993|
| 51| 220.973281 220.973281| -2.250347 -2.250347| 0.866389 0.866389| 219.023606 219.023606|
| 52| 220.973281 220.973281| -2.250347 -2.250347| 0.866389 0.866389| 219.023606 219.023606|
| 53| 220.977210 220.977210| -2.210464 -2.210464| 0.863861 0.863861| 219.067676 219.067676|
| 54| 220.977210 220.977210| -2.210464 -2.210464| 0.863861 0.863861| 219.067676 219.067676|
| 55| 221.114938 221.114938| -2.201258 -2.201258| 0.849195 0.849195| 219.245640 219.245640|
| 56| 222.172813 222.172813| -2.344681 -2.344681| 0.859741 0.859741| 220.156995 220.156995|
| 57| 222.172813 222.172813| -2.344681 -2.344681| 0.859741 0.859741| 220.156995 220.156995|
| 58| 222.185504 222.185504| -2.306890 -2.306890| 0.858525 0.858525| 220.204981 220.204981|
| 59| 222.185504 222.185504| -2.306890 -2.306890| 0.858525 0.858525| 220.204981 220.204981|
| 60| 222.803171 222.803171| -2.345467 -2.345467| 0.821210 0.821210| 220.877051 220.877051|
| 61| 262.176761 262.176761| -2.778237 -2.778237| 0.841679 0.841679| 259.838375 259.838375|
| 62| 263.908201 263.908201| -1.730359 -1.730359| 0.925932 0.925932| 262.306007 262.306007|
| 63| 263.908201 263.908201| -1.730359 -1.730359| 0.925932 0.925932| 262.306007 262.306007|
| 64| 264.297491 264.297491| -2.919996 -2.919996| 0.797968 0.797968| 261.967428 261.967428|
| 65| 264.747598 264.747598| -1.733921 -1.733921| 0.910097 0.910097| 263.169562 263.169562|
| 66| 265.208588 265.208588| -1.811892 -1.811892| 0.919442 0.919442| 263.542658 263.542658|
| 67| 265.208588 265.208588| -1.811892 -1.811892| 0.919442 0.919442| 263.542658 263.542658|
| 68| 266.252652 266.252652| -1.957840 -1.957840| 0.695185 0.695185| 264.891591 264.891591|
| 69| 605.794764 605.794764| -0.857362 -0.857362| 0.972168 0.972168| 604.961265 604.961265|
| 70| 616.726804 616.726804| -1.465441 -1.465441| 0.899115 0.899115| 615.409203 615.409203|
--------------------------------------------------------------------------------------------------------------------------------
UG0W0 HOMO energy: -13.566923 eV
UG0W0 LUMO energy: 0.547039 eV
UG0W0 HOMO-LUMO gap : 14.113962 eV
--------------------------------------------------------------------------------------------------------------------------------
RPA@UG0W0 total energy : -1.028526 au
RPA@UG0W0 correlation energy: -0.028459 au
GM@UG0W0 total energy : -1.054450 au
GM@UG0W0 correlation energy: -0.054384 au
--------------------------------------------------------------------------------------------------------------------------------
-------------------------------------------------------------
BSE@UGW calculation: spin-conserved manifold
-------------------------------------------------------------
| State | Excitation energy (au) | Excitation energy (eV) |
-------------------------------------------------------------
| 1 | 0.337597 | 9.186495 |
| 2 | 0.338905 | 9.222079 |
| 3 | 0.483816 | 13.165297 |
| 4 | 0.487436 | 13.263814 |
| 5 | 0.582776 | 15.858144 |
| 6 | 0.599219 | 16.305568 |
| 7 | 0.601192 | 16.359266 |
| 8 | 0.601192 | 16.359266 |
| 9 | 0.612163 | 16.657809 |
| 10 | 0.612163 | 16.657809 |
| 11 | 0.668772 | 18.198214 |
| 12 | 0.670803 | 18.253477 |
| 13 | 0.850637 | 23.147015 |
| 14 | 0.850637 | 23.147015 |
| 15 | 0.851294 | 23.164882 |
| 16 | 0.851294 | 23.164882 |
| 17 | 0.914246 | 24.877909 |
| 18 | 0.917784 | 24.974163 |
| 19 | 1.238797 | 33.709373 |
| 20 | 1.239755 | 33.735465 |
-------------------------------------------------------------
---------------------------------------------------------------
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 0.607021 0.368474 0.083252
3 0.000000 0.000000 0.402580 0.162071 0.052275
4 -0.000000 -0.000000 -0.000000 0.000000 0.000000
5 -0.000000 -0.000000 -1.106049 1.223345 0.475291
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 0.000000 0.000000 0.000000
9 0.192346 1.323118 -0.000000 1.787638 0.729551
10 1.323118 -0.192346 -0.000000 1.787638 0.729551
11 0.000000 0.000000 0.246813 0.060917 0.027160
12 0.000000 -0.000000 -0.000000 0.000000 0.000000
13 -0.005593 -0.004016 -0.000000 0.000047 0.000027
14 0.004016 -0.005593 -0.000000 0.000047 0.000027
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 0.249714 0.062357 0.038154
19 0.000000 0.000000 -0.001415 0.000002 0.000002
20 -0.000000 -0.000000 -0.000000 0.000000 0.000000
---------------------------------------------------------------
-------------------------------------------------------------
Excitation n. 1: 9.186495 eV f = 0.0000 <S**2> = 0.2217
-------------------------------------------------------------
1A -> 2A = 0.699026
1B -> 2B = -0.699026
-------------------------------------------------------------
Excitation n. 2: 9.222079 eV f = 0.0833 <S**2> = 0.2385
-------------------------------------------------------------
1A -> 2A = 0.699121
1B -> 2B = 0.699121
-------------------------------------------------------------
Excitation n. 3: 13.165297 eV f = 0.0523 <S**2> = 0.9895
-------------------------------------------------------------
1A -> 3A = -0.697636
1A -> 5A = -0.101092
1B -> 3B = 0.697636
1B -> 5B = -0.101092
-------------------------------------------------------------
Excitation n. 4: 13.263814 eV f = 0.0000 <S**2> = 0.9924
-------------------------------------------------------------
1A -> 3A = 0.699414
1B -> 3B = 0.699414
-------------------------------------------------------------
Excitation n. 5: 15.858144 eV f = 0.4753 <S**2> = 0.9400
-------------------------------------------------------------
1A -> 4A = 0.330388
1A -> 5A = 0.587011
1A -> 10A = -0.174621
1B -> 4B = -0.330388
1B -> 5B = 0.587011
1B -> 10B = 0.174621
-------------------------------------------------------------
Excitation n. 6: 16.305568 eV f = 0.0000 <S**2> = 0.8571
-------------------------------------------------------------
1A -> 4A = 0.375911
1A -> 5A = 0.566641
1A -> 10A = -0.173364
1B -> 4B = 0.375911
1B -> 5B = -0.566641
1B -> 10B = -0.173364
-------------------------------------------------------------
Excitation n. 7: 16.359266 eV f = 0.0000 <S**2> = 1.0127
-------------------------------------------------------------
1A -> 6A = 0.462042
1A -> 7A = -0.515702
1A -> 9A = -0.128067
1B -> 6B = -0.335587
1B -> 7B = -0.605651
1B -> 9B = -0.128965
-------------------------------------------------------------
Excitation n. 8: 16.359266 eV f = 0.0000 <S**2> = 1.0127
-------------------------------------------------------------
1A -> 6A = 0.515702
1A -> 7A = 0.462042
1A -> 8A = 0.128067
1B -> 6B = -0.605651
1B -> 7B = 0.335587
1B -> 8B = 0.128965
-------------------------------------------------------------
Excitation n. 9: 16.657809 eV f = 0.7296 <S**2> = 0.9905
-------------------------------------------------------------
1A -> 6A = -0.662474
1A -> 7A = -0.190735
1A -> 9A = 0.119812
1B -> 6B = -0.688315
1B -> 8B = 0.155089
-------------------------------------------------------------
Excitation n. 10: 16.657809 eV f = 0.7296 <S**2> = 0.9905
-------------------------------------------------------------
1A -> 6A = 0.190735
1A -> 7A = -0.662474
1A -> 8A = -0.119812
1B -> 7B = 0.688315
1B -> 9B = 0.155089
-------------------------------------------------------------
Excitation n. 11: 18.198214 eV f = 0.0272 <S**2> = 0.9058
-------------------------------------------------------------
1A -> 4A = 0.623209
1A -> 5A = -0.324617
1B -> 4B = -0.623209
1B -> 5B = -0.324617
-------------------------------------------------------------
Excitation n. 12: 18.253477 eV f = 0.0000 <S**2> = 0.9035
-------------------------------------------------------------
1A -> 4A = -0.596435
1A -> 5A = 0.370937
1B -> 4B = -0.596435
1B -> 5B = -0.370937
-------------------------------------------------------------
Excitation n. 13: 23.147015 eV f = 0.0000 <S**2> = 1.0094
-------------------------------------------------------------
1A -> 7A = -0.137452
1A -> 8A = 0.687594
1B -> 6B = -0.101531
1B -> 7B = 0.117798
1B -> 8B = -0.495217
1B -> 9B = -0.480070
-------------------------------------------------------------
Excitation n. 14: 23.147015 eV f = 0.0000 <S**2> = 1.0094
-------------------------------------------------------------
1A -> 6A = -0.137452
1A -> 9A = -0.687594
1B -> 6B = -0.117798
1B -> 7B = -0.101531
1B -> 8B = -0.480070
1B -> 9B = 0.495217
-------------------------------------------------------------
Excitation n. 15: 23.164882 eV f = 0.0000 <S**2> = 0.9874
-------------------------------------------------------------
1A -> 7A = 0.124550
1A -> 8A = -0.690367
1B -> 7B = 0.106564
1B -> 8B = -0.499816
1B -> 9B = -0.479713
-------------------------------------------------------------
Excitation n. 16: 23.164882 eV f = 0.0000 <S**2> = 0.9874
-------------------------------------------------------------
1A -> 6A = -0.124550
1A -> 9A = -0.690367
1B -> 6B = 0.106564
1B -> 8B = 0.479713
1B -> 9B = -0.499816
-------------------------------------------------------------
Excitation n. 17: 24.877909 eV f = 0.0000 <S**2> = 1.0488
-------------------------------------------------------------
1A -> 5A = -0.174402
1A -> 10A = -0.681496
1B -> 5B = 0.174402
1B -> 10B = -0.681496
-------------------------------------------------------------
Excitation n. 18: 24.974163 eV f = 0.0382 <S**2> = 0.9401
-------------------------------------------------------------
1A -> 5A = 0.173813
1A -> 10A = 0.681953
1B -> 5B = 0.173813
1B -> 10B = -0.681953
-------------------------------------------------------------
Excitation n. 19: 33.709373 eV f = 0.0000 <S**2> = 1.0170
-------------------------------------------------------------
1A -> 11A = -0.692747
1A -> 12A = 0.131787
1B -> 11B = -0.692747
1B -> 12B = 0.131787
-------------------------------------------------------------
Excitation n. 20: 33.735465 eV f = 0.0000 <S**2> = 0.9842
-------------------------------------------------------------
1A -> 11A = 0.691385
1A -> 12A = -0.138795
1B -> 11B = -0.691385
1B -> 12B = 0.138795
Thomas-Reiche-Kuhn sum rule = 2.135288
-------------------------------------------------------------------------------
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 = -1.0000666840
-------------------------------------------------------------------------------
Total CPU time for G0W0 = 0.520 seconds
Total CPU time for QuAcK = 19.102 seconds
Reference in New Issue Copy Permalink