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sfBSE/output/H2/BSE/h2_bse_48.out

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BSE output H2
2021-01-18 09:35:59 +01:00
210 significant shell pairs computed in 0.000109 seconds
0
Computed Electron repulsion integrals Integrals in parallel in 3.528810 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 5.3857194576
------------------
Nuclear repulsion energy = 0.1856762143
------------------
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 = 1.070 seconds
Lowdin orthogonalization
************************************************
* Unrestricted Hartree-Fock calculation *
************************************************
----------------------------------------------------------
| # | E(UHF) | Ex(UHF) | Conv |
----------------------------------------------------------
| 1 | -0.8269074931 | -0.4110251921 | 1.000000 |
| 2 | -0.8768640922 | -0.4088503539 | 0.067895 |
| 3 | -0.9414674020 | -0.4873704520 | 0.075506 |
| 4 | -0.9860592683 | -0.5638649163 | 0.041965 |
| 5 | -0.9977046821 | -0.5995732150 | 0.016734 |
| 6 | -0.9997474436 | -0.6139665692 | 0.006334 |
| 7 | -1.0000746619 | -0.6198499360 | 0.002503 |
| 8 | -1.0001267147 | -0.6222850576 | 0.001058 |
| 9 | -1.0001350777 | -0.6232947221 | 0.000442 |
| 10 | -1.0001364355 | -0.6237124136 | 0.000184 |
| 11 | -1.0001366576 | -0.6238846943 | 0.000076 |
| 12 | -1.0001366941 | -0.6239555616 | 0.000031 |
| 13 | -1.0001367002 | -0.6239846485 | 0.000013 |
| 14 | -1.0001367012 | -0.6239965664 | 0.000005 |
| 15 | -1.0001367013 | -0.6240014430 | 0.000002 |
| 16 | -1.0001367014 | -0.6240034364 | 0.000001 |
| 17 | -1.0001367014 | -0.6240042506 | 0.000000 |
| 18 | -1.0001367014 | -0.6240045829 | 0.000000 |
| 19 | -1.0001367014 | -0.6240047185 | 0.000000 |
----------------------------------------------------------
-------------------------------------------------
Summary
-------------------------------------------------
One-electron energy: -1.3718619965 au
One-electron a energy: -0.6859309983 au
One-electron b energy: -0.6859309983 au
Kinetic energy: 0.9977503177 au
Kinetic a energy: 0.4988751589 au
Kinetic b energy: 0.4988751589 au
Potential energy: -2.3696123142 au
Potential a energy: -1.1848061571 au
Potential b energy: -1.1848061571 au
-------------------------------------------------
Two-electron energy: 0.1860490809 au
Two-electron aa energy: -0.0000000000 au
Two-electron ab energy: 0.1860490809 au
Two-electron bb energy: -0.0000000000 au
Hartree energy: 0.8100537994 au
Hartree aa energy: 0.3120023592 au
Hartree ab energy: 0.1860490809 au
Hartree bb energy: 0.3120023592 au
Exchange energy: -0.6240047185 au
Exchange a energy: -0.3120023592 au
Exchange b energy: -0.3120023592 au
-------------------------------------------------
Electronic energy: -1.1858129156 au
Nuclear repulsion: 0.1856762143 au
UHF energy: -1.0001367014 au
-------------------------------------------------
UHF HOMO a energy: -13.602480 eV
UHF LUMO a energy: 1.331096 eV
UHF HOMOa-LUMOa gap: 14.933576 eV
-------------------------------------------------
UHF HOMO b energy: -13.602480 eV
UHF LUMO b energy: 1.331096 eV
UHF HOMOb-LUMOb gap : 14.933576 eV
-------------------------------------------------
S (exact) : 1.000000
S : 2.228817
<S**2> (exact) : 0.000000
<S**2> : 0.991906
-------------------------------------------------
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 -0.01689510 0.73093831 -0.06188508 0.01687669 0.16681617
2 0.00173078 0.02036815 0.00577645 -0.37683173 0.05820021
3 0.00654785 -0.77565905 0.02838535 3.11169121 -0.37708995
4 0.00154778 0.87910918 -0.29483878 -1.94646913 0.19326526
5 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
6 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
7 -0.00002147 -0.00297938 -0.03219675 0.05886795 -0.43672597
8 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
9 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
10 -0.00057891 0.01076458 0.12431815 -0.21400751 1.59426841
11 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
12 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
13 -0.00104198 -0.00497487 -0.06144343 0.10866021 -0.85814440
14 -0.00013710 0.00878016 -0.00154452 -0.02612459 0.00059836
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
16 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
17 -0.00013710 0.00878016 -0.00154452 -0.02612459 0.00059836
18 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
19 -0.00003833 0.00883204 0.00373664 -0.02655366 0.00747150
20 -0.00006398 0.07846881 0.01220948 -0.33880316 0.05920762
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
22 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
23 -0.00006398 0.07846881 0.01220948 -0.33880316 0.05920762
24 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
25 -0.00079076 0.07819594 -0.01001704 -0.33651034 0.02604083
26 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
27 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
28 0.00011638 -0.00194420 -0.02025839 0.03842178 -0.28327573
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 0.00011638 -0.00194420 -0.02025839 0.03842178 -0.28327573
34 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
35 0.00009601 -0.00437086 -0.04797949 0.08603173 -0.63672210
36 -1.00962339 -0.09406164 0.09218916 -0.01956312 0.13331976
37 0.00501054 0.00602503 0.25220034 -0.00071252 0.04853735
38 0.00714991 -0.08690575 -2.68159059 -0.03410309 -0.23949540
39 0.00238607 -0.01359693 2.10511760 0.27571927 0.01365427
40 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
41 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
42 0.00036566 -0.00486001 0.05344934 -0.02836999 0.52463594
43 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
44 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
45 -0.00132481 0.01262717 -0.19213385 0.11266382 -1.89675679
46 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
47 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
48 0.00061716 -0.01755018 0.10525728 -0.04569781 1.10701422
49 -0.00071566 0.00055554 0.02422551 0.00156678 0.00011872
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
51 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
52 -0.00071566 0.00055554 0.02422551 0.00156678 0.00011872
53 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
54 -0.00069498 0.00176523 0.02473030 -0.00453146 0.00538145
55 -0.00081552 0.01166735 0.28453248 -0.01439092 0.04386957
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
58 -0.00081552 0.01166735 0.28453248 -0.01439092 0.04386957
59 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
60 -0.00091054 0.00764434 0.28163491 0.01194831 0.01772624
61 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
62 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
63 0.00023649 -0.00306979 0.03474569 -0.01762255 0.33954415
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 0.00023649 -0.00306979 0.03474569 -0.01762255 0.33954415
69 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
70 0.00054079 -0.00635856 0.07787351 -0.04267056 0.76198965
6 7 8 9 10
1 0.00000000 0.00000000 0.00000000 0.00000000 0.07064628
2 0.00000000 0.00000000 0.00000000 0.00000000 0.10318346
3 0.00000000 0.00000000 0.00000000 0.00000000 -0.71202066
4 0.00000000 0.00000000 0.00000000 0.00000000 0.61686367
5 0.12361664 0.24378673 -0.05289492 0.74354782 0.00000000
6 -0.24378673 0.12361664 0.74354782 0.05289492 0.00000000
7 0.00000000 0.00000000 0.00000000 0.00000000 0.60246776
8 -0.45047296 -0.88838631 0.19264141 -2.70797444 0.00000000
9 0.88838631 -0.45047296 -2.70797444 -0.19264141 0.00000000
10 0.00000000 0.00000000 0.00000000 0.00000000 -2.19145348
11 0.22380520 0.44137051 -0.10416217 1.46421525 0.00000000
12 -0.44137051 0.22380520 1.46421525 0.10416217 0.00000000
13 0.00000000 0.00000000 0.00000000 0.00000000 1.31204001
14 0.00000000 0.00000000 0.00000000 0.00000000 0.00077440
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
16 -0.00090397 -0.00178273 -0.00005124 0.00072035 0.00000000
17 0.00000000 0.00000000 0.00000000 0.00000000 0.00077440
18 0.00178273 -0.00090397 0.00072035 0.00005124 0.00000000
19 0.00000000 0.00000000 0.00000000 0.00000000 0.01001475
20 0.00000000 0.00000000 0.00000000 0.00000000 0.08657054
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
22 0.00397755 0.00784419 0.00022911 -0.00322064 0.00000000
23 0.00000000 0.00000000 0.00000000 0.00000000 0.08657054
24 -0.00784419 0.00397755 -0.00322064 -0.00022911 0.00000000
25 0.00000000 0.00000000 0.00000000 0.00000000 0.04076309
26 0.18088024 0.35671737 -0.07712281 1.08412095 0.00000000
27 -0.15952886 0.08089210 0.48483363 0.03449037 0.00000000
28 0.00000000 0.00000000 0.00000000 0.00000000 0.39167967
29 0.08089210 0.15952886 -0.03449037 0.48483363 0.00000000
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
31 0.08126797 0.16027011 -0.03447010 0.48454876 0.00000000
32 -0.35671737 0.18088024 1.08412095 0.07712281 0.00000000
33 0.00000000 0.00000000 0.00000000 0.00000000 0.39167967
34 -0.16027011 0.08126797 0.48454876 0.03447010 0.00000000
35 0.00000000 0.00000000 0.00000000 0.00000000 0.87268192
36 0.00000000 0.00000000 0.00000000 0.00000000 -0.11813760
37 0.00000000 0.00000000 0.00000000 0.00000000 -0.11534061
38 0.00000000 0.00000000 0.00000000 0.00000000 0.77311976
39 0.00000000 0.00000000 0.00000000 0.00000000 -0.62185042
40 0.31577773 0.62275128 0.01492677 -0.20982664 0.00000000
41 -0.62275128 0.31577773 -0.20982664 -0.01492677 0.00000000
42 0.00000000 0.00000000 0.00000000 0.00000000 0.42885504
43 -1.14017610 -2.24856302 -0.05371493 0.75507467 0.00000000
44 2.24856302 -1.14017610 0.75507467 0.05371493 0.00000000
45 0.00000000 0.00000000 0.00000000 0.00000000 -1.53888569
46 0.64083638 1.26380564 0.03403656 -0.47845444 0.00000000
47 -1.26380564 0.64083638 -0.47845444 -0.03403656 0.00000000
48 0.00000000 0.00000000 0.00000000 0.00000000 1.03010702
49 0.00000000 0.00000000 0.00000000 0.00000000 -0.00039352
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
51 0.00031694 0.00062505 -0.00016219 0.00227987 0.00000000
52 0.00000000 0.00000000 0.00000000 0.00000000 -0.00039352
53 -0.00062505 0.00031694 0.00227987 0.00016219 0.00000000
54 0.00000000 0.00000000 0.00000000 0.00000000 -0.01248145
55 0.00000000 0.00000000 0.00000000 0.00000000 -0.10248649
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 -0.00143124 -0.00282258 0.00074390 -0.01045699 0.00000000
58 0.00000000 0.00000000 0.00000000 0.00000000 -0.10248649
59 0.00282258 -0.00143124 -0.01045699 -0.00074390 0.00000000
60 0.00000000 0.00000000 0.00000000 0.00000000 -0.04056853
61 0.45972593 0.90663428 0.02161191 -0.30380024 0.00000000
62 -0.40545918 0.20559569 -0.13586360 -0.00966514 0.00000000
63 0.00000000 0.00000000 0.00000000 0.00000000 0.27814487
64 0.20559569 0.40545918 0.00966514 -0.13586360 0.00000000
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
66 0.20573204 0.40572809 0.00959873 -0.13493010 0.00000000
67 -0.90663428 0.45972593 -0.30380024 -0.02161191 0.00000000
68 0.00000000 0.00000000 0.00000000 0.00000000 0.27814487
69 -0.40572809 0.20573204 -0.13493010 -0.00959873 0.00000000
70 0.00000000 0.00000000 0.00000000 0.00000000 0.61754463
11 12 13 14 15
1 -1.03542338 -2.81220947 0.00000000 0.00000000 -0.21148870
2 -0.39821610 -1.22887089 0.00000000 0.00000000 -0.08166610
3 2.22443761 6.34931354 0.00000000 0.00000000 0.42265491
4 -0.05962571 -0.65884462 0.00000000 0.00000000 0.06276406
5 0.00000000 0.00000000 -0.38996944 0.65108162 0.00000000
6 0.00000000 0.00000000 0.65108162 0.38996944 0.00000000
7 0.01786205 0.00517643 0.00000000 0.00000000 -0.93804580
8 0.00000000 0.00000000 1.46935563 -2.45319334 0.00000000
9 0.00000000 0.00000000 -2.45319334 -1.46935563 0.00000000
10 -0.07680796 -0.01691128 0.00000000 0.00000000 3.56171443
11 0.00000000 0.00000000 -0.25078398 0.41870163 0.00000000
12 0.00000000 0.00000000 0.41870163 0.25078398 0.00000000
13 -0.00750387 -0.04742653 0.00000000 0.00000000 -0.53396307
14 -0.01783918 -0.06003374 0.00000000 0.00000000 -0.02673077
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
16 0.00000000 0.00000000 0.00705183 -0.01177353 0.00000000
17 -0.01783918 -0.06003374 0.00000000 0.00000000 -0.02673077
18 0.00000000 0.00000000 -0.01177353 -0.00705183 0.00000000
19 -0.03323580 -0.05657634 0.00000000 0.00000000 0.03785289
20 -0.36737508 -0.93887780 0.00000000 0.00000000 0.07514691
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
22 0.00000000 0.00000000 -0.04404554 0.07353715 0.00000000
23 -0.36737508 -0.93887780 0.00000000 0.00000000 0.07514691
24 0.00000000 0.00000000 0.07353715 0.04404554 0.00000000
25 -0.28981084 -0.95631706 0.00000000 0.00000000 -0.33969627
26 0.00000000 0.00000000 -0.57695375 0.96326517 0.00000000
27 0.00000000 0.00000000 0.43078528 0.25802156 0.00000000
28 0.00943500 0.00513655 0.00000000 0.00000000 -0.61650185
29 0.00000000 0.00000000 -0.25802156 0.43078528 0.00000000
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
31 0.00000000 0.00000000 -0.25903263 0.43247333 0.00000000
32 0.00000000 0.00000000 0.96326517 0.57695375 0.00000000
33 0.00943500 0.00513655 0.00000000 0.00000000 -0.61650185
34 0.00000000 0.00000000 0.43247333 0.25903263 0.00000000
35 0.02808755 0.00926116 0.00000000 0.00000000 -1.38796783
36 -2.73933551 0.96170759 0.00000000 0.00000000 -0.11603442
37 -1.22626989 0.48426282 0.00000000 0.00000000 -0.11959910
38 6.40401493 -2.33907846 0.00000000 0.00000000 0.39767916
39 -0.67558196 0.40269033 0.00000000 0.00000000 -0.08884599
40 0.00000000 0.00000000 -1.07915706 1.80172919 0.00000000
41 0.00000000 0.00000000 1.80172919 1.07915706 0.00000000
42 -0.02068788 -0.03270546 0.00000000 0.00000000 1.76765935
43 0.00000000 0.00000000 4.09638024 -6.83919708 0.00000000
44 0.00000000 0.00000000 -6.83919708 -4.09638024 0.00000000
45 0.08352269 0.13335977 0.00000000 0.00000000 -6.72733524
46 0.00000000 0.00000000 -0.77506762 1.29403031 0.00000000
47 0.00000000 0.00000000 1.29403031 0.77506762 0.00000000
48 0.02745195 -0.04916414 0.00000000 0.00000000 1.25876092
49 -0.05544764 0.02389158 0.00000000 0.00000000 -0.01000333
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
51 0.00000000 0.00000000 -0.00276887 0.00462283 0.00000000
52 -0.05544764 0.02389158 0.00000000 0.00000000 -0.01000333
53 0.00000000 0.00000000 0.00462283 0.00276887 0.00000000
54 -0.06238346 0.00795083 0.00000000 0.00000000 0.01778495
55 -0.93028575 0.29568506 0.00000000 0.00000000 0.01889330
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 0.00000000 0.00000000 0.01797047 -0.03000298 0.00000000
58 -0.93028575 0.29568506 0.00000000 0.00000000 0.01889330
59 0.00000000 0.00000000 -0.03000298 -0.01797047 0.00000000
60 -0.89407324 0.38022281 0.00000000 0.00000000 -0.16554024
61 0.00000000 0.00000000 -1.59522086 2.66333427 0.00000000
62 0.00000000 0.00000000 1.19107929 0.71340446 0.00000000
63 -0.01342277 -0.01850042 0.00000000 0.00000000 1.16593103
64 0.00000000 0.00000000 -0.71340446 1.19107929 0.00000000
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
66 0.00000000 0.00000000 -0.71375062 1.19165724 0.00000000
67 0.00000000 0.00000000 2.66333427 1.59522086 0.00000000
68 -0.01342277 -0.01850042 0.00000000 0.00000000 1.16593103
69 0.00000000 0.00000000 1.19165724 0.71375062 0.00000000
70 -0.03268916 -0.04862222 0.00000000 0.00000000 2.61093961
16 17 18 19 20
1 0.00000000 0.00000000 0.11142736 0.00000000 0.00000000
2 0.00000000 0.00000000 -0.14981961 0.00000000 0.00000000
3 0.00000000 0.00000000 0.11652244 0.00000000 0.00000000
4 0.00000000 0.00000000 -0.22976187 0.00000000 0.00000000
5 0.32504019 -2.10319253 0.00000000 0.00000000 0.00000000
6 -2.10319253 -0.32504019 0.00000000 0.00000000 0.00000000
7 0.00000000 0.00000000 -1.71381700 0.00000000 0.00000000
8 -1.22824189 7.94741460 0.00000000 0.00000000 0.00000000
9 7.94741460 1.22824189 0.00000000 0.00000000 0.00000000
10 0.00000000 0.00000000 6.45845736 0.00000000 0.00000000
11 0.22906853 -1.48220200 0.00000000 0.00000000 0.00000000
12 -1.48220200 -0.22906853 0.00000000 0.00000000 0.00000000
13 0.00000000 0.00000000 -1.28009778 0.00000000 0.00000000
14 0.00000000 0.00000000 0.02917273 0.00150697 0.00000252
15 0.00000000 0.00000000 0.00000000 -0.00000291 0.00174010
16 0.00104415 -0.00675623 0.00000000 0.00000000 0.00000000
17 0.00000000 0.00000000 0.02917273 -0.00150697 -0.00000252
18 -0.00675623 -0.00104415 0.00000000 0.00000000 0.00000000
19 0.00000000 0.00000000 -0.03226514 0.00000000 0.00000000
20 0.00000000 0.00000000 -0.12317375 -0.01052381 -0.00001758
21 0.00000000 0.00000000 0.00000000 0.00002029 -0.01215185
22 -0.00677781 0.04385621 0.00000000 0.00000000 0.00000000
23 0.00000000 0.00000000 -0.12317375 0.01052381 0.00001758
24 0.04385621 0.00677781 0.00000000 0.00000000 0.00000000
25 0.00000000 0.00000000 0.28833404 0.00000000 0.00000000
26 0.47978751 -3.10449455 0.00000000 0.00000000 0.00000000
27 -1.38837217 -0.21456750 0.00000000 0.00000000 0.00000000
28 0.00000000 0.00000000 -1.13362504 -0.00001721 -0.00000003
29 0.21456750 -1.38837217 0.00000000 0.00000000 0.00000000
30 0.00000000 0.00000000 0.00000000 0.00000003 -0.00001987
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69 0.54420139 0.04204821 0.00000000 0.00000000 0.00000000
70 0.00000000 0.00000000 -0.68676397 -0.02888599 0.01133914
-----------------------------------------
UHF spin-down orbital coefficients
-----------------------------------------
1 2 3 4 5
1 -1.00962339 -0.09406164 -0.09218916 0.01956312 -0.13331976
2 0.00501054 0.00602503 -0.25220034 0.00071252 -0.04853735
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16 17 18 19 20
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56 57 58 59 60
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65 0.00002338 -0.00000012 0.00000000 0.00000000 0.00000000
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70 0.00000000 0.00000000 0.00000000 0.00000000 0.18106617
61 62 63 64 65
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2 -3.20646275 0.00000000 0.00000000 -0.87856040 0.14319243
3 -9.37069435 0.00000000 0.00000000 -2.89918067 0.60805420
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9 0.00000000 -8.83157324 -0.01018368 0.00000000 0.00000000
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31 0.00000000 0.00255382 -2.21474871 0.00000000 0.00000000
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33 0.03775325 0.00000000 0.00000000 -0.56348639 -2.28384716
34 0.00000000 2.21474871 0.00255382 0.00000000 0.00000000
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37 -1.10138512 0.00000000 0.00000000 3.06250515 -0.64744969
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39 -1.26643757 0.00000000 0.00000000 3.62195931 -0.75505501
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51 0.00000000 -0.00001588 0.01377419 0.00000000 0.00000000
52 -0.14673589 0.00000000 0.00000000 0.56917809 -0.11776045
53 0.00000000 -0.01377419 -0.00001588 0.00000000 0.00000000
54 -0.20754561 0.00000000 0.00000000 0.52386069 -0.20868963
55 0.25653855 0.00000000 0.00000000 -0.91859104 0.17422128
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 0.00000000 0.00001326 -0.01150003 0.00000000 0.00000000
58 0.25653855 0.00000000 0.00000000 -0.91859104 0.17422128
59 0.00000000 0.01150003 0.00001326 0.00000000 0.00000000
60 0.30533062 0.00000000 0.00000000 -0.88041242 0.25574786
61 0.00000000 0.00125761 -1.09063875 0.00000000 -0.00000000
62 0.00000000 0.48774848 0.00056242 0.00000000 0.00000000
63 -0.11505190 0.00000000 0.00000000 -0.08402390 0.18320731
64 0.00000000 0.00056242 -0.48774848 0.00000000 -0.00000000
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
66 0.00000000 0.00055835 -0.48421595 0.00000000 -0.00000000
67 0.00000000 1.09063875 0.00125761 0.00000000 -0.00000000
68 -0.11505190 0.00000000 0.00000000 -0.08402390 0.18320731
69 0.00000000 0.48421595 0.00055835 0.00000000 0.00000000
70 -0.27935739 0.00000000 0.00000000 -0.20313837 0.38246422
66 67 68 69 70
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2 0.00000000 0.00000000 -0.08919555 -26.74907162 -25.81433207
3 0.00000000 0.00000000 -0.46094104 -32.31780523 -31.71487533
4 0.00000000 0.00000000 -0.08676865 -15.55144623 -14.90470182
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7 0.00000000 0.00000000 0.25853424 0.02195913 0.00254391
8 -0.48887763 -2.14079859 0.00000000 0.00000000 0.00000000
9 2.14079859 -0.48887763 0.00000000 0.00000000 0.00000000
10 0.00000000 -0.00000000 -1.32412383 -0.07143509 -0.02124105
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16 -0.00298676 -0.01307903 0.00000000 0.00000000 0.00000000
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24 -0.01113222 0.00254218 0.00000000 0.00000000 0.00000000
25 0.00000000 0.00000000 0.09998885 3.32952524 3.24342831
26 0.26995941 1.18215414 0.00000000 0.00000000 0.00000000
27 -0.52867541 0.12072952 0.00000000 0.00000000 0.00000000
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30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
31 0.12151722 0.53212477 0.00000000 0.00000000 0.00000000
32 -1.18215414 0.26995941 0.00000000 0.00000000 0.00000000
33 0.00000000 0.00000000 0.29401091 0.00325838 0.01569850
34 -0.53212477 0.12151722 0.00000000 0.00000000 0.00000000
35 0.00000000 0.00000000 0.68676397 0.02888599 0.01133914
36 0.00000000 -0.00000000 -0.54955679 52.77936159 -55.70104989
37 0.00000000 0.00000000 0.09654108 -25.64980361 26.90729101
38 0.00000000 0.00000000 0.44835358 -30.96766592 33.03505905
39 0.00000000 0.00000000 0.06517189 -14.91713972 15.54076018
40 -0.29730730 -1.30191075 0.00000000 0.00000000 0.00000000
41 1.30191075 -0.29730730 0.00000000 0.00000000 0.00000000
42 0.00000000 0.00000000 1.49565717 -0.02186886 0.00348678
43 1.96851582 8.62014466 0.00000000 0.00000000 0.00000000
44 -8.62014466 1.96851582 0.00000000 0.00000000 0.00000000
45 0.00000000 0.00000000 -9.47833247 0.07058103 -0.02435244
46 -0.14678628 -0.64277816 0.00000000 0.00000000 0.00000000
47 0.64277816 -0.14678628 0.00000000 0.00000000 0.00000000
48 0.00000000 0.00000000 0.77277793 -0.02702176 0.00144815
49 0.00000000 0.00000000 0.01101380 3.43896669 -3.58687902
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
51 -0.00087491 -0.00383124 0.00000000 0.00000000 0.00000000
52 0.00000000 0.00000000 0.01101380 3.43896669 -3.58687902
53 0.00383124 -0.00087491 0.00000000 0.00000000 0.00000000
54 0.00000000 0.00000000 0.05198118 3.40693829 -3.61743382
55 0.00000000 0.00000000 -0.03295286 3.14165236 -3.42513577
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 0.00073434 0.00321569 0.00000000 0.00000000 0.00000000
58 0.00000000 0.00000000 -0.03295286 3.14165236 -3.42513577
59 -0.00321569 0.00073434 0.00000000 0.00000000 0.00000000
60 0.00000000 0.00000000 -0.06910028 3.19116963 -3.37916714
61 -1.10296686 -4.82989967 0.00000000 0.00000000 0.00000000
62 2.15999680 -0.49326178 0.00000000 0.00000000 0.00000000
63 0.00000000 0.00000000 2.34667629 -0.00261228 0.01585867
64 -0.49326178 -2.15999680 0.00000000 0.00000000 0.00000000
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
66 -0.49348051 -2.16095462 0.00000000 0.00000000 0.00000000
67 4.82989967 -1.10296686 0.00000000 0.00000000 0.00000000
68 0.00000000 0.00000000 2.34667629 -0.00261228 0.01585867
69 2.16095462 -0.49348051 0.00000000 0.00000000 0.00000000
70 0.00000000 0.00000000 5.25586255 -0.02842479 0.01261039
---------------------------------------
UHF spin-up orbital energies
---------------------------------------
1
1 -0.49988191
2 0.04891688
3 0.25373552
4 0.35898946
5 0.42514653
6 0.47011368
7 0.47011368
8 0.55322306
9 0.55322306
10 0.69261567
11 1.11022153
12 1.23169673
13 1.81484198
14 1.81484198
15 1.82519237
16 1.90264907
17 1.90264907
18 1.91462570
19 2.06803241
20 2.06803241
21 2.07113210
22 2.07113210
23 2.09362979
24 2.11272972
25 2.11272972
26 2.11734954
27 2.11734954
28 2.28436543
29 3.05487159
30 3.15295219
31 4.42371699
32 4.42371699
33 4.49063383
34 4.49063383
35 4.49697795
36 4.56918338
37 6.05479501
38 6.05479501
39 6.05479566
40 6.05479566
41 6.05498017
42 6.05498017
43 6.05961223
44 6.08642821
45 6.08642821
46 6.08643570
47 6.08643570
48 6.08659368
49 6.08659368
50 6.09133601
51 8.12054259
52 8.12054259
53 8.12062731
54 8.12062731
55 8.12328998
56 8.16460114
57 8.16460114
58 8.16570372
59 8.16570372
60 8.20580249
61 9.63819356
62 9.69876086
63 9.69876086
64 9.71192580
65 9.74172345
66 9.74659781
67 9.74659781
68 9.78357943
69 22.33914230
70 22.62482055
---------------------------------------
UHF spin-down orbital energies
---------------------------------------
1
1 -0.49988191
2 0.04891688
3 0.25373552
4 0.35898946
5 0.42514653
6 0.47011368
7 0.47011368
8 0.55322306
9 0.55322306
10 0.69261567
11 1.11022153
12 1.23169673
13 1.81484198
14 1.81484198
15 1.82519237
16 1.90264907
17 1.90264907
18 1.91462570
19 2.06803241
20 2.06803241
21 2.07113210
22 2.07113210
23 2.09362979
24 2.11272972
25 2.11272972
26 2.11734954
27 2.11734954
28 2.28436543
29 3.05487159
30 3.15295219
31 4.42371699
32 4.42371699
33 4.49063383
34 4.49063383
35 4.49697795
36 4.56918338
37 6.05479501
38 6.05479501
39 6.05479566
40 6.05479566
41 6.05498017
42 6.05498017
43 6.05961223
44 6.08642821
45 6.08642821
46 6.08643570
47 6.08643570
48 6.08659368
49 6.08659368
50 6.09133601
51 8.12054259
52 8.12054259
53 8.12062731
54 8.12062731
55 8.12328998
56 8.16460114
57 8.16460114
58 8.16570372
59 8.16570372
60 8.20580249
61 9.63819356
62 9.69876086
63 9.69876086
64 9.71192580
65 9.74172345
66 9.74659781
67 9.74659781
68 9.78357943
69 22.33914230
70 22.62482055
Total CPU time for UHF = 1.664 seconds
AO to MO transformation... Please be patient
Total CPU time for AO to MO transformation = 15.852 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 | 0.552225 | 15.026805 |
| 2 | 0.554049 | 15.076443 |
| 3 | 0.797190 | 21.692654 |
| 4 | 0.798856 | 21.737981 |
| 5 | 0.859606 | 23.391067 |
| 6 | 0.859837 | 23.397357 |
| 7 | 0.953507 | 25.946242 |
| 8 | 0.971780 | 26.443480 |
| 9 | 1.011881 | 27.534689 |
| 10 | 1.011881 | 27.534689 |
| 11 | 1.023762 | 27.857980 |
| 12 | 1.023762 | 27.857980 |
| 13 | 1.068545 | 29.076580 |
| 14 | 1.068545 | 29.076580 |
| 15 | 1.069821 | 29.111305 |
| 16 | 1.069821 | 29.111305 |
| 17 | 1.220855 | 33.221155 |
| 18 | 1.221714 | 33.244522 |
| 19 | 1.668159 | 45.392911 |
| 20 | 1.671842 | 45.493149 |
-------------------------------------------------------------
*** 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| -13.602480 -13.602480| 0.043392 0.043392| 0.962504 0.962504| -13.560714 -13.560714|
| 2| 1.331096 1.331096| -0.791618 -0.791618| 0.980826 0.980826| 0.554657 0.554657|
| 3| 6.904495 6.904495| -0.167471 -0.167471| 0.993593 0.993593| 6.738097 6.738097|
| 4| 9.768601 9.768601| -0.997435 -0.997435| 0.967660 0.967660| 8.803423 8.803423|
| 5| 11.568826 11.568826| -0.428115 -0.428115| 0.983362 0.983362| 11.147835 11.147835|
| 6| 12.792445 12.792445| -0.326750 -0.326750| 0.988861 0.988861| 12.469334 12.469334|
| 7| 12.792445 12.792445| -0.326750 -0.326750| 0.988861 0.988861| 12.469334 12.469334|
| 8| 15.053966 15.053966| -0.581599 -0.581599| 0.977694 0.977694| 14.485341 14.485341|
| 9| 15.053966 15.053966| -0.581599 -0.581599| 0.977694 0.977694| 14.485341 14.485341|
| 10| 18.847032 18.847032| -0.640554 -0.640554| 0.965001 0.965001| 18.228897 18.228897|
| 11| 30.210667 30.210667| -0.657006 -0.657006| 0.610520 0.610520| 29.809551 29.809551|
| 12| 33.516175 33.516175| -0.281207 -0.281207| 0.453835 0.453835| 33.388554 33.388554|
| 13| 49.384366 49.384366| -0.840497 -0.840497| 0.930828 0.930828| 48.602008 48.602008|
| 14| 49.384366 49.384366| -0.840497 -0.840497| 0.930828 0.930828| 48.602008 48.602008|
| 15| 49.666014 49.666014| -0.726591 -0.726591| 0.871947 0.871947| 49.032466 49.032466|
| 16| 51.773718 51.773718| -1.068738 -1.068738| 0.928300 0.928300| 50.781608 50.781608|
| 17| 51.773718 51.773718| -1.068738 -1.068738| 0.928300 0.928300| 50.781608 50.781608|
| 18| 52.099619 52.099619| -0.171822 -0.171822| 0.344957 0.344957| 52.040348 52.040348|
| 19| 56.274028 56.274028| -0.584833 -0.584833| 0.953482 0.953482| 55.716400 55.716400|
| 20| 56.274028 56.274028| -0.584833 -0.584833| 0.953482 0.953482| 55.716400 55.716400|
| 21| 56.358375 56.358375| -0.555782 -0.555782| 0.935202 0.935202| 55.838607 55.838607|
| 22| 56.358375 56.358375| -0.555782 -0.555782| 0.935202 0.935202| 55.838607 55.838607|
| 23| 56.970568 56.970568| -0.824777 -0.824777| 0.355183 0.355183| 56.677622 56.677622|
| 24| 57.490304 57.490304| -0.685094 -0.685094| 0.948787 0.948787| 56.840296 56.840296|
| 25| 57.490304 57.490304| -0.685094 -0.685094| 0.948787 0.948787| 56.840296 56.840296|
| 26| 57.616016 57.616016| -0.683517 -0.683517| 0.839487 0.839487| 57.042212 57.042212|
| 27| 57.616016 57.616016| -0.683517 -0.683517| 0.839487 0.839487| 57.042212 57.042212|
| 28| 62.160749 62.160749| -1.156905 -1.156905| 0.793891 0.793891| 61.242294 61.242294|
| 29| 83.127290 83.127290| 1.359403 1.359403| 0.095351 0.095351| 83.256910 83.256910|
| 30| 85.796199 85.796199| 0.541872 0.541872| 0.365490 0.365490| 85.994248 85.994248|
| 31| 120.375471 120.375471| -0.770396 -0.770396| 0.671464 0.671464| 119.858177 119.858177|
| 32| 120.375471 120.375471| -0.770396 -0.770396| 0.671464 0.671464| 119.858177 119.858177|
| 33| 122.196370 122.196370| -0.788796 -0.788796| 0.862367 0.862367| 121.516138 121.516138|
| 34| 122.196370 122.196370| -0.788796 -0.788796| 0.862367 0.862367| 121.516138 121.516138|
| 35| 122.369003 122.369003| -0.581914 -0.581914| 0.869421 0.869421| 121.863074 121.863074|
| 36| 124.333813 124.333813| -0.673560 -0.673560| 0.895111 0.895111| 123.730902 123.730902|
| 37| 164.759364 164.759364| -0.800892 -0.800892| 0.957838 0.957838| 163.992239 163.992239|
| 38| 164.759364 164.759364| -0.800892 -0.800892| 0.957838 0.957838| 163.992239 163.992239|
| 39| 164.759382 164.759382| -0.798383 -0.798383| 0.957724 0.957724| 163.994752 163.994752|
| 40| 164.759382 164.759382| -0.798383 -0.798383| 0.957724 0.957724| 163.994752 163.994752|
| 41| 164.764403 164.764403| -0.791864 -0.791864| 0.956623 0.956623| 164.006888 164.006888|
| 42| 164.764403 164.764403| -0.791864 -0.791864| 0.956623 0.956623| 164.006888 164.006888|
| 43| 164.890447 164.890447| -0.786692 -0.786692| 0.955508 0.955508| 164.138756 164.138756|
| 44| 165.620148 165.620148| -0.836641 -0.836641| 0.955617 0.955617| 164.820639 164.820639|
| 45| 165.620148 165.620148| -0.836641 -0.836641| 0.955617 0.955617| 164.820639 164.820639|
| 46| 165.620351 165.620351| -0.839156 -0.839156| 0.955738 0.955738| 164.818338 164.818338|
| 47| 165.620351 165.620351| -0.839156 -0.839156| 0.955738 0.955738| 164.818338 164.818338|
| 48| 165.624650 165.624650| -0.831317 -0.831317| 0.947247 0.947247| 164.837188 164.837188|
| 49| 165.624650 165.624650| -0.831317 -0.831317| 0.947247 0.947247| 164.837188 164.837188|
| 50| 165.753696 165.753696| -0.830173 -0.830173| 0.952030 0.952030| 164.963347 164.963347|
| 51| 220.971219 220.971219| -2.253917 -2.253917| 0.866659 0.866659| 219.017843 219.017843|
| 52| 220.971219 220.971219| -2.253917 -2.253917| 0.866659 0.866659| 219.017843 219.017843|
| 53| 220.973524 220.973524| -2.206104 -2.206104| 0.864960 0.864960| 219.065332 219.065332|
| 54| 220.973524 220.973524| -2.206104 -2.206104| 0.864960 0.864960| 219.065332 219.065332|
| 55| 221.045979 221.045979| -2.161556 -2.161556| 0.856331 0.856331| 219.194972 219.194972|
| 56| 222.170113 222.170113| -2.347876 -2.347876| 0.860108 0.860108| 220.150687 220.150687|
| 57| 222.170113 222.170113| -2.347876 -2.347876| 0.860108 0.860108| 220.150687 220.150687|
| 58| 222.200116 222.200116| -2.305332 -2.305332| 0.860205 0.860205| 220.217059 220.217059|
| 59| 222.200116 222.200116| -2.305332 -2.305332| 0.860205 0.860205| 220.217059 220.217059|
| 60| 223.291259 223.291259| -2.397019 -2.397019| 0.811317 0.811317| 221.346517 221.346517|
| 61| 262.268605 262.268605| -2.806046 -2.806046| 0.751575 0.751575| 260.159650 260.159650|
| 62| 263.916726 263.916726| -1.737850 -1.737850| 0.921043 0.921043| 262.316091 262.316091|
| 63| 263.916726 263.916726| -1.737850 -1.737850| 0.921043 0.921043| 262.316091 262.316091|
| 64| 264.274962 264.274962| -2.909967 -2.909967| 0.841974 0.841974| 261.824845 261.824845|
| 65| 265.085797 265.085797| -1.822631 -1.822631| 0.893027 0.893027| 263.458138 263.458138|
| 66| 265.218435 265.218435| -1.821861 -1.821861| 0.913770 0.913770| 263.553674 263.553674|
| 67| 265.218435 265.218435| -1.821861 -1.821861| 0.913770 0.913770| 263.553674 263.553674|
| 68| 266.224756 266.224756| -2.060918 -2.060918| 0.483536 0.483536| 265.228228 265.228228|
| 69| 607.879024 607.879024| -0.899976 -0.899976| 0.970153 0.970153| 607.005910 607.005910|
| 70| 615.652726 615.652726| -1.269265 -1.269265| 0.935933 0.935933| 614.464779 614.464779|
--------------------------------------------------------------------------------------------------------------------------------
UG0W0 HOMO energy: -13.560714 eV
UG0W0 LUMO energy: 0.554657 eV
UG0W0 HOMO-LUMO gap : 14.115371 eV
--------------------------------------------------------------------------------------------------------------------------------
RPA@UG0W0 total energy : -1.028652 au
RPA@UG0W0 correlation energy: -0.028515 au
GM@UG0W0 total energy : -1.054603 au
GM@UG0W0 correlation energy: -0.054466 au
--------------------------------------------------------------------------------------------------------------------------------
-------------------------------------------------------------
BSE@UGW calculation: spin-conserved manifold
-------------------------------------------------------------
| State | Excitation energy (au) | Excitation energy (eV) |
-------------------------------------------------------------
| 1 | 0.332499 | 9.047770 |
| 2 | 0.334353 | 9.098200 |
| 3 | 0.482860 | 13.139299 |
| 4 | 0.487477 | 13.264915 |
| 5 | 0.586456 | 15.958276 |
| 6 | 0.599647 | 16.317218 |
| 7 | 0.599647 | 16.317218 |
| 8 | 0.604630 | 16.452810 |
| 9 | 0.612039 | 16.654430 |
| 10 | 0.612039 | 16.654430 |
| 11 | 0.659289 | 17.940167 |
| 12 | 0.660827 | 17.982025 |
| 13 | 0.845449 | 23.005827 |
| 14 | 0.845449 | 23.005827 |
| 15 | 0.846406 | 23.031880 |
| 16 | 0.846406 | 23.031880 |
| 17 | 0.922709 | 25.108181 |
| 18 | 0.926822 | 25.220116 |
| 19 | 1.237585 | 33.676395 |
| 20 | 1.238954 | 33.713663 |
-------------------------------------------------------------
---------------------------------------------------------------
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 0.646732 0.418263 0.093231
3 -0.000000 -0.000000 -0.437380 0.191301 0.061581
4 -0.000000 0.000000 0.000000 0.000000 0.000000
5 0.000000 -0.000000 -1.084786 1.176762 0.460079
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 -0.141598 1.329870 0.000000 1.788603 0.729796
10 -1.329870 -0.141598 -0.000000 1.788603 0.729796
11 0.000000 0.000000 -0.178398 0.031826 0.013988
12 -0.000000 0.000000 0.000000 0.000000 0.000000
13 0.006882 -0.015829 0.000000 0.000298 0.000168
14 -0.015829 -0.006882 0.000000 0.000298 0.000168
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 0.262311 0.068807 0.042515
19 -0.000000 0.000000 -0.000999 0.000001 0.000001
20 0.000000 0.000000 0.000000 0.000000 0.000000
---------------------------------------------------------------
-------------------------------------------------------------
Excitation n. 1: 9.047770 eV f = 0.0000 <S**2> = 0.2146
-------------------------------------------------------------
1A -> 2A = 0.699094
1B -> 2B = 0.699094
-------------------------------------------------------------
Excitation n. 2: 9.098200 eV f = 0.0932 <S**2> = 0.2298
-------------------------------------------------------------
1A -> 2A = 0.699026
1B -> 2B = -0.699026
-------------------------------------------------------------
Excitation n. 3: 13.139299 eV f = 0.0616 <S**2> = 0.9950
-------------------------------------------------------------
1A -> 3A = 0.697336
1A -> 5A = 0.105522
1B -> 3B = 0.697336
1B -> 5B = 0.105522
-------------------------------------------------------------
Excitation n. 4: 13.264915 eV f = 0.0000 <S**2> = 0.9962
-------------------------------------------------------------
1A -> 3A = -0.700130
1B -> 3B = 0.700130
-------------------------------------------------------------
Excitation n. 5: 15.958276 eV f = 0.4601 <S**2> = 0.9627
-------------------------------------------------------------
1A -> 4A = 0.248868
1A -> 5A = 0.626760
1A -> 10A = 0.166490
1B -> 4B = 0.248868
1B -> 5B = 0.626760
1B -> 10B = -0.166490
-------------------------------------------------------------
Excitation n. 6: 16.317218 eV f = 0.0000 <S**2> = 1.0182
-------------------------------------------------------------
1A -> 6A = 0.610020
1A -> 7A = -0.320005
1A -> 8A = 0.156904
1B -> 6B = -0.368680
1B -> 7B = -0.581896
1B -> 8B = -0.133608
-------------------------------------------------------------
Excitation n. 7: 16.317218 eV f = 0.0000 <S**2> = 1.0182
-------------------------------------------------------------
1A -> 6A = -0.320005
1A -> 7A = -0.610020
1A -> 9A = 0.156904
1B -> 6B = 0.581896
1B -> 7B = -0.368680
1B -> 9B = 0.133608
-------------------------------------------------------------
Excitation n. 8: 16.452810 eV f = 0.0000 <S**2> = 0.8525
-------------------------------------------------------------
1A -> 4A = 0.305374
1A -> 5A = 0.609353
1A -> 10A = 0.166400
1B -> 4B = -0.305374
1B -> 5B = -0.609353
1B -> 10B = 0.166400
-------------------------------------------------------------
Excitation n. 9: 16.654430 eV f = 0.7298 <S**2> = 0.9860
-------------------------------------------------------------
1A -> 6A = 0.640206
1A -> 7A = -0.243325
1A -> 8A = 0.173885
1B -> 6B = 0.433127
1B -> 7B = 0.530539
1B -> 8B = 0.157581
-------------------------------------------------------------
Excitation n. 10: 16.654430 eV f = 0.7298 <S**2> = 0.9860
-------------------------------------------------------------
1A -> 6A = 0.243325
1A -> 7A = 0.640206
1A -> 9A = -0.173885
1B -> 6B = 0.530539
1B -> 7B = -0.433127
1B -> 9B = 0.157581
-------------------------------------------------------------
Excitation n. 11: 17.940167 eV f = 0.0140 <S**2> = 0.8980
-------------------------------------------------------------
1A -> 4A = -0.660224
1A -> 5A = 0.242576
1B -> 4B = -0.660224
1B -> 5B = 0.242576
-------------------------------------------------------------
Excitation n. 12: 17.982025 eV f = 0.0000 <S**2> = 0.9029
-------------------------------------------------------------
1A -> 4A = 0.635560
1A -> 5A = -0.301176
1B -> 4B = -0.635560
1B -> 5B = 0.301176
-------------------------------------------------------------
Excitation n. 13: 23.005827 eV f = 0.0002 <S**2> = 1.0138
-------------------------------------------------------------
1A -> 6A = 0.174072
1A -> 8A = -0.646146
1A -> 9A = 0.227925
1B -> 6B = 0.145661
1B -> 8B = -0.679047
-------------------------------------------------------------
Excitation n. 14: 23.005827 eV f = 0.0002 <S**2> = 1.0138
-------------------------------------------------------------
1A -> 7A = -0.174072
1A -> 8A = -0.227925
1A -> 9A = -0.646146
1B -> 7B = 0.145661
1B -> 9B = 0.679047
-------------------------------------------------------------
Excitation n. 15: 23.031880 eV f = 0.0000 <S**2> = 0.9820
-------------------------------------------------------------
1A -> 6A = 0.156798
1A -> 8A = -0.661135
1A -> 9A = 0.194634
1B -> 6B = -0.127039
1B -> 8B = 0.677229
1B -> 9B = -0.127840
-------------------------------------------------------------
Excitation n. 16: 23.031880 eV f = 0.0000 <S**2> = 0.9820
-------------------------------------------------------------
1A -> 7A = 0.156798
1A -> 8A = 0.194634
1A -> 9A = 0.661135
1B -> 7B = 0.127039
1B -> 8B = 0.127840
1B -> 9B = 0.677229
-------------------------------------------------------------
Excitation n. 17: 25.108181 eV f = 0.0000 <S**2> = 1.0610
-------------------------------------------------------------
1A -> 5A = -0.164275
1A -> 10A = 0.684037
1B -> 5B = 0.164275
1B -> 10B = 0.684037
-------------------------------------------------------------
Excitation n. 18: 25.220116 eV f = 0.0425 <S**2> = 0.9288
-------------------------------------------------------------
1A -> 5A = 0.164122
1A -> 10A = -0.684454
1B -> 5B = 0.164122
1B -> 10B = 0.684454
-------------------------------------------------------------
Excitation n. 19: 33.676395 eV f = 0.0000 <S**2> = 1.0236
-------------------------------------------------------------
1A -> 11A = 0.689979
1A -> 12A = -0.144464
1B -> 11B = -0.689979
1B -> 12B = 0.144464
-------------------------------------------------------------
Excitation n. 20: 33.713663 eV f = 0.0000 <S**2> = 0.9780
-------------------------------------------------------------
1A -> 11A = 0.688162
1A -> 12A = -0.152989
1B -> 11B = 0.688162
1B -> 12B = -0.152989
Thomas-Reiche-Kuhn sum rule = 2.131324
-------------------------------------------------------------------------------
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 = -1.0001367014
-------------------------------------------------------------------------------
Total CPU time for G0W0 = 0.520 seconds
Total CPU time for QuAcK = 19.107 seconds
Reference in New Issue Copy Permalink