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sfBSE/output/H2/SF-BSE/h2_sf_bse_20.out

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H2 output
2021-01-19 14:09:55 +01:00
210 significant shell pairs computed in 0.000099 seconds
0
Computed Electron repulsion integrals Integrals in parallel in 3.605523 seconds
******************************************************************************************
* QuAcK QuAcK QuAcK *
* __ __ __ __ __ __ __ __ __ *
* <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ *
* ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / *
*|--------------------------------------------------------------------------------------|*
******************************************************************************************
----------------------
Number of atoms 2
----------------------
----------------------
Number of spin-up electron 2
Number of spin-down electron 0
Total number of electron 2
----------------------
----------------------
Number of core electron 0
Number of Rydberg electron 0
----------------------
------------------
Molecular geometry
------------------
Atom n. 1
Z = 1.0000000000
Atom coordinates: 0.0000000000 0.0000000000 0.0000000000
Atom n. 2
Z = 1.0000000000
Atom coordinates: 0.0000000000 0.0000000000 2.7401028819
------------------
Nuclear repulsion energy = 0.3649498005
------------------
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 = 1.169 seconds
Lowdin orthogonalization
************************************************
* Unrestricted Hartree-Fock calculation *
************************************************
----------------------------------------------------------
| # | E(UHF) | Ex(UHF) | Conv |
----------------------------------------------------------
| 1 | -0.9384297627 | -0.6957876712 | 1.000000 |
| 2 | -0.9554479226 | -0.6689889598 | 0.023737 |
| 3 | -0.9573933696 | -0.6592343401 | 0.008048 |
| 4 | -0.9576576527 | -0.6557309899 | 0.003033 |
| 5 | -0.9577008897 | -0.6544681288 | 0.001346 |
| 6 | -0.9577092041 | -0.6540089239 | 0.000606 |
| 7 | -0.9577109893 | -0.6538403180 | 0.000278 |
| 8 | -0.9577113975 | -0.6537778257 | 0.000129 |
| 9 | -0.9577114940 | -0.6537544608 | 0.000061 |
| 10 | -0.9577115172 | -0.6537456559 | 0.000029 |
| 11 | -0.9577115228 | -0.6537423144 | 0.000014 |
| 12 | -0.9577115241 | -0.6537410383 | 0.000007 |
| 13 | -0.9577115245 | -0.6537405483 | 0.000003 |
| 14 | -0.9577115245 | -0.6537403593 | 0.000002 |
| 15 | -0.9577115246 | -0.6537402861 | 0.000001 |
| 16 | -0.9577115246 | -0.6537402577 | 0.000000 |
| 17 | -0.9577115246 | -0.6537402466 | 0.000000 |
| 18 | -0.9577115246 | -0.6537402422 | 0.000000 |
----------------------------------------------------------
-------------------------------------------------
Summary
-------------------------------------------------
One-electron energy: -1.6335280846 au
One-electron a energy: -1.6335280846 au
One-electron b energy: 0.0000000000 au
Kinetic energy: 1.1087070954 au
Kinetic a energy: 1.1087070954 au
Kinetic b energy: 0.0000000000 au
Potential energy: -2.7422351800 au
Potential a energy: -2.7422351800 au
Potential b energy: 0.0000000000 au
-------------------------------------------------
Two-electron energy: 0.3108667596 au
Two-electron aa energy: 0.3108667596 au
Two-electron ab energy: 0.0000000000 au
Two-electron bb energy: 0.0000000000 au
Hartree energy: 0.9646070018 au
Hartree aa energy: 0.9646070018 au
Hartree ab energy: 0.0000000000 au
Hartree bb energy: 0.0000000000 au
Exchange energy: -0.6537402422 au
Exchange a energy: -0.6537402422 au
Exchange b energy: 0.0000000000 au
-------------------------------------------------
Electronic energy: -1.3226613250 au
Nuclear repulsion: 0.3649498005 au
UHF energy: -0.9577115246 au
-------------------------------------------------
UHF HOMO a energy: -10.381776 eV
UHF LUMO a energy: 5.926373 eV
UHF HOMOa-LUMOa gap: 16.308149 eV
-------------------------------------------------
UHF HOMO b energy: 0.000000 eV
UHF LUMO b energy: -0.151689 eV
UHF HOMOb-LUMOb gap : 0.000000 eV
-------------------------------------------------
S (exact) : 3.000000
S : 3.000000
<S**2> (exact) : 2.000000
<S**2> : 2.000000
-------------------------------------------------
Dipole moment (Debye)
X Y Z Tot.
-0.000000 0.000000 0.000003 0.000003
-------------------------------------------------
-----------------------------------------
UHF spin-up orbital coefficients
-----------------------------------------
1 2 3 4 5
1 -0.71640289 0.76305934 -0.09740173 0.02985085 0.00000000
2 0.00300364 0.00289323 -0.17347667 -0.18276219 0.00000000
3 0.03698055 0.03434943 1.72966464 1.83891583 0.00000000
4 0.09215700 0.18081090 -1.16732303 -2.39264328 0.00000000
5 0.00000000 0.00000000 0.00000000 0.00000000 0.05454203
6 0.00000000 0.00000000 0.00000000 0.00000000 0.45315741
7 0.00477283 -0.00099006 0.04830478 -0.11212175 0.00000000
8 0.00000000 0.00000000 0.00000000 0.00000000 -0.19609027
9 0.00000000 0.00000000 0.00000000 0.00000000 -1.62919797
10 -0.02761711 -0.00884230 -0.17149781 0.41428231 0.00000000
11 0.00000000 0.00000000 0.00000000 0.00000000 0.10759735
12 0.00000000 0.00000000 0.00000000 0.00000000 0.89396270
13 0.00059781 -0.01481729 0.08708721 -0.17400458 0.00000000
14 -0.00045027 0.00055414 -0.01666485 -0.01415224 0.00000000
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
16 0.00000000 0.00000000 0.00000000 0.00000000 0.00017688
17 -0.00045027 0.00055414 -0.01666485 -0.01415224 0.00000000
18 0.00000000 0.00000000 0.00000000 0.00000000 0.00146958
19 -0.00096932 0.00004600 -0.01465674 -0.01551408 0.00000000
20 -0.00095696 0.00179233 -0.18660719 -0.18643375 0.00000000
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
22 0.00000000 0.00000000 0.00000000 0.00000000 -0.00090804
23 -0.00095696 0.00179233 -0.18660719 -0.18643375 0.00000000
24 0.00000000 0.00000000 0.00000000 0.00000000 -0.00754436
25 -0.00475497 -0.00025970 -0.18832437 -0.17160983 0.00000000
26 0.00000000 0.00000000 0.00000000 0.00000000 0.07931021
27 0.00000000 0.00000000 0.00000000 0.00000000 0.29468764
28 0.00402317 0.00052967 0.02720056 -0.07385119 0.00000000
29 0.00000000 0.00000000 0.00000000 0.00000000 0.03546860
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
31 0.00000000 0.00000000 0.00000000 0.00000000 0.03568741
32 0.00000000 0.00000000 0.00000000 0.00000000 0.65894158
33 0.00402317 0.00052967 0.02720056 -0.07385119 0.00000000
34 0.00000000 0.00000000 0.00000000 0.00000000 0.29650559
35 0.00817001 0.00081452 0.07367924 -0.16236917 0.00000000
36 -0.71640370 -0.76305906 -0.09740223 -0.02985093 0.00000000
37 0.00300358 -0.00289322 -0.17347705 0.18276177 0.00000000
38 0.03698044 -0.03435009 1.72966848 -1.83891178 0.00000000
39 0.09215750 -0.18081012 -1.16732838 2.39264065 0.00000000
40 0.00000000 0.00000000 0.00000000 0.00000000 0.05454202
41 0.00000000 0.00000000 0.00000000 0.00000000 0.45315737
42 -0.00477283 -0.00098996 -0.04830456 -0.11212182 0.00000000
43 0.00000000 0.00000000 0.00000000 0.00000000 -0.19609025
44 0.00000000 0.00000000 0.00000000 0.00000000 -1.62919783
45 0.02761712 -0.00884263 0.17149698 0.41428255 0.00000000
46 0.00000000 0.00000000 0.00000000 0.00000000 0.10759734
47 0.00000000 0.00000000 0.00000000 0.00000000 0.89396257
48 -0.00059771 -0.01481696 -0.08708691 -0.17400473 0.00000000
49 -0.00045027 -0.00055413 -0.01666488 0.01415220 0.00000000
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
51 0.00000000 0.00000000 0.00000000 0.00000000 -0.00017688
52 -0.00045027 -0.00055413 -0.01666488 0.01415220 0.00000000
53 0.00000000 0.00000000 0.00000000 0.00000000 -0.00146958
54 -0.00096932 -0.00004600 -0.01465678 0.01551404 0.00000000
55 -0.00095696 -0.00179227 -0.18660758 0.18643331 0.00000000
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 0.00000000 0.00000000 0.00000000 0.00000000 0.00090804
58 -0.00095696 -0.00179227 -0.18660758 0.18643331 0.00000000
59 0.00000000 0.00000000 0.00000000 0.00000000 0.00754436
60 -0.00475498 0.00025975 -0.18832472 0.17160937 0.00000000
61 0.00000000 0.00000000 0.00000000 0.00000000 0.07931020
62 0.00000000 0.00000000 0.00000000 0.00000000 0.29468761
63 -0.00402317 0.00052973 -0.02720042 -0.07385122 0.00000000
64 0.00000000 0.00000000 0.00000000 0.00000000 0.03546860
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
66 0.00000000 0.00000000 0.00000000 0.00000000 0.03568741
67 0.00000000 0.00000000 0.00000000 0.00000000 0.65894152
68 -0.00402317 0.00052973 -0.02720042 -0.07385122 0.00000000
69 0.00000000 0.00000000 0.00000000 0.00000000 0.29650556
70 -0.00817001 0.00081467 -0.07367892 -0.16236928 0.00000000
6 7 8 9 10
1 0.00000000 0.05028379 0.00000000 0.00000000 0.56937949
2 0.00000000 0.05821533 0.00000000 0.00000000 -0.07140807
3 0.00000000 -0.88016402 0.00000000 0.00000000 0.56202527
4 0.00000000 0.37223861 0.00000000 0.00000000 1.10246670
5 -0.45315741 0.00000000 -0.00755030 -0.57732949 0.00000000
6 0.05454203 0.00000000 -0.57732949 0.00755030 0.00000000
7 0.00000000 0.50730247 0.00000000 0.00000000 0.73166200
8 1.62919797 0.00000000 0.02737068 2.09288273 0.00000000
9 -0.19609027 0.00000000 2.09288273 -0.02737068 0.00000000
10 0.00000000 -1.83174415 0.00000000 0.00000000 -2.70010497
11 -0.89396270 0.00000000 -0.01737353 -1.32845685 0.00000000
12 0.10759735 0.00000000 -1.32845685 0.01737353 0.00000000
13 0.00000000 1.03526574 0.00000000 0.00000000 2.59563416
14 0.00000000 0.00394366 0.00000000 0.00000000 0.01556643
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
16 -0.00146958 0.00000000 0.00001647 0.00125913 0.00000000
17 0.00000000 0.00394366 0.00000000 0.00000000 0.01556643
18 0.00017688 0.00000000 0.00125913 -0.00001647 0.00000000
19 0.00000000 0.01178449 0.00000000 0.00000000 -0.01010589
20 0.00000000 0.07358387 0.00000000 0.00000000 0.00055155
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
22 0.00754436 0.00000000 -0.00009324 -0.00712960 0.00000000
23 0.00000000 0.07358387 0.00000000 0.00000000 0.00055155
24 -0.00090804 0.00000000 -0.00712960 0.00009324 0.00000000
25 0.00000000 0.06731192 0.00000000 0.00000000 0.11777625
26 -0.65894158 0.00000000 -0.01092299 -0.83522001 0.00000000
27 0.03546860 0.00000000 -0.37352175 0.00488491 0.00000000
28 0.00000000 0.32278083 0.00000000 0.00000000 0.46791292
29 -0.29468764 0.00000000 -0.00488491 -0.37352175 0.00000000
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
31 -0.29650559 0.00000000 -0.00489758 -0.37449022 0.00000000
32 0.07931021 0.00000000 -0.83522001 0.01092299 0.00000000
33 0.00000000 0.32278083 0.00000000 0.00000000 0.46791292
34 0.03568741 0.00000000 -0.37449022 0.00489758 0.00000000
35 0.00000000 0.74885860 0.00000000 0.00000000 1.04086748
36 0.00000000 0.05028361 0.00000000 0.00000000 -0.56938013
37 0.00000000 0.05821537 0.00000000 0.00000000 0.07140770
38 0.00000000 -0.88016424 0.00000000 0.00000000 -0.56202349
39 0.00000000 0.37223870 0.00000000 0.00000000 -1.10246689
40 -0.45315737 0.00000000 0.00755030 0.57732953 0.00000000
41 0.05454202 0.00000000 0.57732953 -0.00755030 0.00000000
42 0.00000000 -0.50730253 0.00000000 0.00000000 0.73166195
43 1.62919783 0.00000000 -0.02737068 -2.09288291 0.00000000
44 -0.19609025 0.00000000 -2.09288291 0.02737068 0.00000000
45 0.00000000 1.83174439 0.00000000 0.00000000 -2.70010479
46 -0.89396257 0.00000000 0.01737353 1.32845695 0.00000000
47 0.10759734 0.00000000 1.32845695 -0.01737353 0.00000000
48 0.00000000 -1.03526585 0.00000000 0.00000000 2.59563412
49 0.00000000 0.00394367 0.00000000 0.00000000 -0.01556645
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
51 0.00146958 0.00000000 0.00001647 0.00125913 0.00000000
52 0.00000000 0.00394367 0.00000000 0.00000000 -0.01556645
53 -0.00017688 0.00000000 0.00125913 -0.00001647 0.00000000
54 0.00000000 0.01178450 0.00000000 0.00000000 0.01010587
55 0.00000000 0.07358389 0.00000000 0.00000000 -0.00055182
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 -0.00754436 0.00000000 -0.00009324 -0.00712961 0.00000000
58 0.00000000 0.07358389 0.00000000 0.00000000 -0.00055182
59 0.00090804 0.00000000 -0.00712961 0.00009324 0.00000000
60 0.00000000 0.06731194 0.00000000 0.00000000 -0.11777653
61 -0.65894152 0.00000000 0.01092299 0.83522008 0.00000000
62 0.03546860 0.00000000 0.37352177 -0.00488491 0.00000000
63 0.00000000 -0.32278087 0.00000000 0.00000000 0.46791289
64 -0.29468761 0.00000000 0.00488491 0.37352177 0.00000000
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
66 -0.29650556 0.00000000 0.00489758 0.37449026 0.00000000
67 0.07931020 0.00000000 0.83522008 -0.01092299 0.00000000
68 0.00000000 -0.32278087 0.00000000 0.00000000 0.46791289
69 0.03568741 0.00000000 0.37449026 -0.00489758 0.00000000
70 0.00000000 -0.74885869 0.00000000 0.00000000 1.04086741
11 12 13 14 15
1 1.99429720 -1.86580219 0.34811654 0.00000000 0.00000000
2 0.96601222 -1.26611906 0.11178930 0.00000000 0.00000000
3 -4.60612772 6.34652388 -0.70610555 0.00000000 0.00000000
4 0.36708788 -0.72598414 0.04235428 0.00000000 0.00000000
5 0.00000000 0.00000000 0.00000000 0.31292597 1.34532247
6 0.00000000 0.00000000 0.00000000 1.34532247 -0.31292597
7 -0.16212910 0.15695664 1.41707548 0.00000000 0.00000000
8 0.00000000 0.00000000 0.00000000 -1.18623753 -5.09983883
9 0.00000000 0.00000000 0.00000000 -5.09983883 1.18623753
10 0.64197996 -0.61161770 -5.44013119 0.00000000 0.00000000
11 0.00000000 0.00000000 0.00000000 0.22396162 0.96284944
12 0.00000000 0.00000000 0.00000000 0.96284944 -0.22396162
13 -0.10186845 1.35030291 1.18644837 0.00000000 0.00000000
14 0.04437324 -0.02951544 -0.00579970 0.00000000 0.00000000
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
16 0.00000000 0.00000000 0.00000000 0.00830688 0.03571269
17 0.04437324 -0.02951544 -0.00579970 0.00000000 0.00000000
18 0.00000000 0.00000000 0.00000000 0.03571269 -0.00830688
19 0.03926342 -0.05396771 0.02169321 0.00000000 0.00000000
20 0.67910063 -0.81345010 0.09408754 0.00000000 0.00000000
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
22 0.00000000 0.00000000 0.00000000 -0.06764661 -0.29082439
23 0.67910063 -0.81345010 0.09408754 0.00000000 0.00000000
24 0.00000000 0.00000000 0.00000000 -0.29082439 0.06764661
25 0.73481257 -0.63773952 -0.03225623 0.00000000 0.00000000
26 0.00000000 0.00000000 0.00000000 0.46251059 1.98841246
27 0.00000000 0.00000000 0.00000000 0.88924508 -0.20684103
28 -0.09527620 0.09438198 0.91738621 0.00000000 0.00000000
29 0.00000000 0.00000000 0.00000000 0.20684103 0.88924508
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
31 0.00000000 0.00000000 0.00000000 0.20723891 0.89095566
32 0.00000000 0.00000000 0.00000000 1.98841246 -0.46251059
33 -0.09527620 0.09438198 0.91738621 0.00000000 0.00000000
34 0.00000000 0.00000000 0.00000000 0.89095566 -0.20723891
35 -0.25026527 0.22226959 2.13831374 0.00000000 0.00000000
36 1.99429846 1.86580036 0.34811660 0.00000000 0.00000000
37 0.96601336 1.26611825 0.11178930 0.00000000 0.00000000
38 -4.60613349 -6.34651995 -0.70610564 0.00000000 0.00000000
39 0.36708820 0.72598388 0.04235434 0.00000000 0.00000000
40 0.00000000 0.00000000 0.00000000 0.31292600 1.34532262
41 0.00000000 0.00000000 0.00000000 1.34532262 -0.31292600
42 0.16212951 0.15695654 -1.41707560 0.00000000 0.00000000
43 0.00000000 0.00000000 0.00000000 -1.18623767 -5.09983941
44 0.00000000 0.00000000 0.00000000 -5.09983941 1.18623767
45 -0.64198152 -0.61161728 5.44013162 0.00000000 0.00000000
46 0.00000000 0.00000000 0.00000000 0.22396164 0.96284956
47 0.00000000 0.00000000 0.00000000 0.96284956 -0.22396164
48 0.10187057 1.35030287 -1.18644846 0.00000000 0.00000000
49 0.04437326 0.02951540 -0.00579969 0.00000000 0.00000000
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
51 0.00000000 0.00000000 0.00000000 -0.00830688 -0.03571269
52 0.04437326 0.02951540 -0.00579969 0.00000000 0.00000000
53 0.00000000 0.00000000 0.00000000 -0.03571269 0.00830688
54 0.03926347 0.05396768 0.02169321 0.00000000 0.00000000
55 0.67910135 0.81344952 0.09408756 0.00000000 0.00000000
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 0.00000000 0.00000000 0.00000000 0.06764661 0.29082437
58 0.67910135 0.81344952 0.09408756 0.00000000 0.00000000
59 0.00000000 0.00000000 0.00000000 0.29082437 -0.06764661
60 0.73481310 0.63773890 -0.03225616 0.00000000 0.00000000
61 0.00000000 0.00000000 0.00000000 0.46251065 1.98841269
62 0.00000000 0.00000000 0.00000000 0.88924519 -0.20684105
63 0.09527646 0.09438193 -0.91738629 0.00000000 0.00000000
64 0.00000000 0.00000000 0.00000000 0.20684105 0.88924519
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
66 0.00000000 0.00000000 0.00000000 0.20723894 0.89095577
67 0.00000000 0.00000000 0.00000000 1.98841269 -0.46251065
68 0.09527646 0.09438193 -0.91738629 0.00000000 0.00000000
69 0.00000000 0.00000000 0.00000000 0.89095577 -0.20723894
70 0.25026586 0.22226943 -2.13831391 0.00000000 0.00000000
16 17 18 19 20
1 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
2 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
3 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
4 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
5 0.02582792 -1.64736290 0.00000000 0.00000000 -0.23890131
6 1.64736290 0.02582792 0.00000000 0.00000000 -0.73025779
7 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
8 -0.09851823 6.28371459 0.00000000 0.00000000 0.90637278
9 -6.28371459 -0.09851823 0.00000000 0.00000000 2.77054067
10 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
11 0.02204061 -1.40579946 0.00000000 0.00000000 -0.13304583
12 1.40579946 0.02204061 0.00000000 0.00000000 -0.40668574
13 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
14 0.00000000 0.00000000 0.08932431 0.00017517 0.00000000
15 0.00000000 0.00000000 0.00020227 -0.10314283 0.00000000
16 -0.00003615 0.00230587 0.00000000 0.00000000 0.02405241
17 0.00000000 0.00000000 -0.08932431 -0.00017517 0.00000000
18 -0.00230587 -0.00003615 0.00000000 0.00000000 0.07352182
19 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
20 0.00000000 0.00000000 -0.63276101 -0.00124090 0.00000000
21 0.00000000 0.00000000 -0.00143287 0.73064948 0.00000000
22 0.00055371 -0.03531668 0.00000000 0.00000000 -0.18500447
23 0.00000000 0.00000000 0.63276101 0.00124090 0.00000000
24 0.03531668 0.00055371 0.00000000 0.00000000 -0.56550948
25 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
26 0.03794135 -2.41998471 0.00000000 0.00000000 -0.35581394
27 1.08225006 0.01696789 0.00000000 0.00000000 -0.48640232
28 0.00000000 0.00000000 -0.01100763 -0.00002159 0.00000000
29 0.01696789 -1.08225006 0.00000000 0.00000000 -0.15912483
30 0.00000000 0.00000000 -0.00002493 0.01271052 0.00000000
31 0.01705118 -1.08756240 0.00000000 0.00000000 -0.15641546
32 2.41998471 0.03794135 0.00000000 0.00000000 -1.08762865
33 0.00000000 0.00000000 0.01100763 0.00002159 0.00000000
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68 1.97740611 -1.02875209 0.34824800 -0.11482148 0.51031278
69 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
70 3.45169980 -1.94508727 2.09297954 -0.07578636 1.03916780
-----------------------------------------
UHF spin-down orbital coefficients
-----------------------------------------
1 2 3 4 5
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2 0.00684874 -0.05027559 -0.25308488 0.28068401 0.00000000
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60 1.70831842 0.66953328 -1.50636673 -3.25724217 3.86120757
61 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
62 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
63 1.92024640 0.98141577 0.35218133 -0.11498852 0.51051027
64 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
66 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
67 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
68 1.92024640 0.98141577 0.35218133 -0.11498852 0.51051027
69 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
70 3.37013151 1.85145426 2.09092056 -0.07610027 1.03960832
---------------------------------------
UHF spin-up orbital energies
---------------------------------------
1
1 -0.63027132
2 -0.38152324
3 0.21779019
4 0.27028408
5 0.39364889
6 0.39364889
7 0.55233807
8 0.61875191
9 0.61875191
10 0.92468912
11 1.11099796
12 1.17652243
13 1.63104101
14 1.69548085
15 1.69548085
16 1.92093322
17 1.92093322
18 1.92590233
19 1.92590233
20 1.96228064
21 1.96228064
22 2.20673358
23 2.20673358
24 2.27869575
25 2.58613035
26 2.73957149
27 2.73957149
28 3.03084953
29 3.07605468
30 3.73385932
31 4.39469870
32 4.39469870
33 4.48157939
34 4.50750778
35 4.50750778
36 4.87161547
37 5.63792719
38 5.63792719
39 5.78325212
40 5.78325212
41 5.99740377
42 6.00634855
43 6.00634855
44 6.08324066
45 6.08324066
46 6.36072140
47 6.36072140
48 7.16918023
49 7.16918023
50 8.06454291
51 8.06454291
52 8.20309932
53 8.20309932
54 8.20591513
55 8.20591513
56 8.25827725
57 8.59829903
58 8.59829903
59 8.90841277
60 9.18913502
61 9.55711335
62 9.67950934
63 9.67950934
64 9.74187911
65 9.74187911
66 9.85253271
67 9.88974658
68 10.38712664
69 22.54529481
70 23.64891508
---------------------------------------
UHF spin-down orbital energies
---------------------------------------
1
1 -0.00557446
2 0.13376098
3 0.29988254
4 0.41861378
5 0.46678513
6 0.46678513
7 0.64876011
8 0.68404239
9 0.68404239
10 0.98582106
11 1.20059980
12 1.26254186
13 1.72315171
14 1.75971829
15 1.75971829
16 1.97279623
17 1.97279623
18 1.99477673
19 1.99477673
20 2.02309132
21 2.02309132
22 2.25243537
23 2.25243537
24 2.35417600
25 2.63706313
26 2.78232941
27 2.78232941
28 3.11377683
29 3.14396563
30 3.78659209
31 4.44741596
32 4.44741596
33 4.52764068
34 4.55662369
35 4.55662369
36 4.91437616
37 5.67399166
38 5.67399166
39 5.81850357
40 5.81850357
41 6.03956284
42 6.03956284
43 6.03964250
44 6.11616707
45 6.11616707
46 6.39343054
47 6.39343054
48 7.20325135
49 7.20325135
50 8.11149437
51 8.11149437
52 8.24985573
53 8.24985573
54 8.25190168
55 8.25190168
56 8.30027226
57 8.64033217
58 8.64033217
59 8.95317238
60 9.22924822
61 9.60906295
62 9.72544933
63 9.72544933
64 9.78719416
65 9.78719416
66 9.90765917
67 9.94666454
68 10.42998520
69 22.55883994
70 23.66265450
Total CPU time for UHF = 1.518 seconds
AO to MO transformation... Please be patient
Total CPU time for AO to MO transformation = 15.163 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 | 0.612242 | 16.659949 |
| 2 | 0.680622 | 18.520657 |
| 3 | 0.796918 | 21.685233 |
| 4 | 0.796918 | 21.685233 |
| 5 | 0.875410 | 23.821106 |
| 6 | 0.920555 | 25.049571 |
| 7 | 0.987896 | 26.882012 |
| 8 | 1.013982 | 27.591850 |
| 9 | 1.013982 | 27.591850 |
| 10 | 1.096376 | 29.833924 |
| 11 | 1.096376 | 29.833924 |
| 12 | 1.215998 | 33.089002 |
| 13 | 1.273017 | 34.640566 |
| 14 | 1.273017 | 34.640566 |
| 15 | 1.348114 | 36.684051 |
| 16 | 1.518181 | 41.311808 |
| 17 | 1.580652 | 43.011742 |
| 18 | 1.587651 | 43.202171 |
| 19 | 1.789697 | 48.700138 |
| 20 | 1.839066 | 50.043523 |
-------------------------------------------------------------
*** 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| -17.150556 -0.151689| 0.354692 -1.145173| 0.949026 0.973519| -16.813945 -1.266537|
| 2| -10.381776 3.639822| -0.028511 -0.618933| 0.965138 0.985119| -10.409293 3.030099|
| 3| 5.926373 8.160220| -0.164620 -0.881741| 0.994039 0.971791| 5.762734 7.303352|
| 4| 7.354804 11.391061| -0.152300 -1.359714| 0.993674 0.954162| 7.203468 10.093673|
| 5| 10.711732 12.701870| -0.424439 -0.737993| 0.986079 0.975034| 10.293202 11.982302|
| 6| 10.711732 12.701870| -0.424439 -0.737993| 0.986079 0.975034| 10.293202 11.982302|
| 7| 15.029885 17.653662| -0.479362 -0.879006| 0.985007 0.941151| 14.557710 16.826384|
| 8| 16.837097 18.613741| -0.388286 -0.767053| 0.986672 0.936162| 16.453987 17.895656|
| 9| 16.837097 18.613741| -0.388286 -0.767053| 0.986672 0.936162| 16.453987 17.895656|
| 10| 25.162073 26.825557| -0.682984 -0.510637| 0.833933 0.382550| 24.592510 26.630213|
| 11| 30.231794 32.669985| -0.479195 -0.557413| 0.466628 0.408088| 30.008189 32.442511|
| 12| 32.014806 34.355514| -1.410601 -2.817557| 0.266213 0.206704| 31.639286 33.773114|
| 13| 44.382887 46.889346| -0.699819 -0.753782| 0.821434 0.562310| 43.808031 46.465487|
| 14| 46.136384 47.884374| -0.975742 -0.659963| 0.634567 0.368348| 45.517210 47.641278|
| 15| 46.136384 47.884374| -0.975742 -0.659963| 0.634567 0.368348| 45.517210 47.641278|
| 16| 52.271255 53.682520| -0.811964 0.669869| 0.373215 0.251150| 51.968218 53.850757|
| 17| 52.271255 53.682520| -0.811964 0.669869| 0.373215 0.251150| 51.968218 53.850757|
| 18| 52.406472 54.280640| 0.112494 -1.577858| 0.563918 0.277298| 52.469909 53.843103|
| 19| 52.406472 54.280640| 0.112494 -1.577858| 0.563918 0.277298| 52.469909 53.843103|
| 20| 53.396376 55.051119| -0.530155 -0.643414| 0.896753 0.890137| 52.920958 54.478392|
| 21| 53.396376 55.051119| -0.530155 -0.643414| 0.896753 0.890137| 52.920958 54.478392|
| 22| 60.048279 61.291888| -0.772065 -0.982919| 0.940394 0.880987| 59.322234 60.425950|
| 23| 60.048279 61.291888| -0.772065 -0.982919| 0.940394 0.880987| 59.322234 60.425950|
| 24| 62.006470 64.060392| -0.365713 -1.156189| 0.175360 0.414285| 61.942338 63.581401|
| 25| 70.372191 71.758143| -1.060086 -0.866329| 0.823747 0.629863| 69.498949 71.212475|
| 26| 74.547537 75.711040| -1.639943 -1.443281| 0.750914 0.592019| 73.316081 74.856590|
| 27| 74.547537 75.711040| -1.639943 -1.443281| 0.750914 0.592019| 73.316081 74.856590|
| 28| 82.473617 84.730183| 0.239620 -1.487610| 0.163166 0.041518| 82.512714 84.668421|
| 29| 83.703711 85.551663| 1.924417 2.061119| 0.343675 0.307544| 84.365085 86.185547|
| 30| 101.603487 103.038419| 0.074845 0.495469| 0.494803 0.310280| 101.640521 103.192153|
| 31| 119.585843 121.020352| -0.522372 -0.554289| 0.763997 0.696198| 119.186752 120.634457|
| 32| 119.585843 121.020352| -0.522372 -0.554289| 0.763997 0.696198| 119.186752 120.634457|
| 33| 121.949987 123.203378| -0.317756 -0.151785| 0.761751 0.602080| 121.707936 123.111991|
| 34| 122.655534 123.992046| -0.791700 -0.971428| 0.703627 0.789478| 122.098473 123.225125|
| 35| 122.655534 123.992046| -0.791700 -0.971428| 0.703627 0.789478| 122.098473 123.225125|
| 36| 132.563409 133.726987| -0.641673 -1.021968| 0.391349 0.665327| 132.312291 133.047044|
| 37| 153.415813 154.397177| -1.378530 -0.968780| 0.436293 0.635207| 152.814371 153.781802|
| 38| 153.415813 154.397177| -1.378530 -0.968780| 0.436293 0.635207| 152.814371 153.781802|
| 39| 157.370306 158.329547| -0.555535 -0.599170| 0.907422 0.930900| 156.866202 157.771780|
| 40| 157.370306 158.329547| -0.555535 -0.599170| 0.907422 0.930900| 156.866202 157.771780|
| 41| 163.197669 164.344876| -0.617294 -0.858452| 0.786801 0.954390| 162.711981 163.525577|
| 42| 163.441069 164.344876| -0.818517 -0.858452| 0.956719 0.954390| 162.657979 163.525577|
| 43| 163.441069 164.347044| -0.818517 -0.551286| 0.956719 0.855967| 162.657979 163.875160|
| 44| 165.533410 166.429383| -0.885882 -0.932299| 0.953544 0.950150| 164.688683 165.543559|
| 45| 165.533410 166.429383| -0.885882 -0.932299| 0.953544 0.950150| 164.688683 165.543559|
| 46| 173.084045 173.974107| -0.153419 -2.486729| 0.189171 0.198098| 173.055023 173.481490|
| 47| 173.084045 173.974107| -0.153419 -2.486729| 0.189171 0.198098| 173.055023 173.481490|
| 48| 195.083331 196.010453| 0.455983 0.851557| 0.139899 0.114283| 195.147123 196.107772|
| 49| 195.083331 196.010453| 0.455983 0.851557| 0.139899 0.114283| 195.147123 196.107772|
| 50| 219.447390 220.725005| -2.375980 -2.882983| 0.474317 0.366826| 218.320423 219.667450|
| 51| 219.447390 220.725005| -2.375980 -2.882983| 0.474317 0.366826| 218.320423 219.667450|
| 52| 223.217702 224.490009| -0.548028 -0.948242| 0.308958 0.385219| 223.048384 224.124728|
| 53| 223.217702 224.490009| -0.548028 -0.948242| 0.308958 0.385219| 223.048384 224.124728|
| 54| 223.294324 224.545682| -2.220431 -2.435458| 0.676645 0.553574| 221.791880 223.197475|
| 55| 223.294324 224.545682| -2.220431 -2.435458| 0.676645 0.553574| 221.791880 223.197475|
| 56| 224.719170 225.861913| -2.182734 0.850146| 0.093469 0.262553| 224.515152 226.085121|
| 57| 233.971634 235.115414| -0.301203 -1.007189| 0.160207 0.113944| 233.923379 235.000651|
| 58| 233.971634 235.115414| -0.301203 -1.007189| 0.160207 0.113944| 233.923379 235.000651|
| 59| 242.410259 243.628230| -1.788189 -2.075782| 0.680094 0.432128| 241.194122 242.731227|
| 60| 250.049100 251.140636| -2.848635 -2.332834| 0.184995 0.512618| 249.522118 249.944783|
| 61| 260.062301 261.475921| -1.928984 -1.882400| 0.777090 0.670744| 258.563306 260.213313|
| 62| 263.392865 264.642956| -1.738286 -1.817883| 0.883292 0.878534| 261.857451 263.045883|
| 63| 263.392865 264.642956| -1.738286 -1.817883| 0.883292 0.878534| 261.857451 263.045883|
| 64| 265.090033 266.323118| -1.914664 -1.996998| 0.850261 0.835109| 263.462068 264.655408|
| 65| 265.090033 266.323118| -1.914664 -1.996998| 0.850261 0.835109| 263.462068 264.655408|
| 66| 268.101071 269.601138| -1.721166 -2.566805| 0.224017 0.269591| 267.715501 268.909149|
| 67| 269.113712 270.662528| -2.294045 -2.513230| 0.736899 0.775206| 267.423231 268.714256|
| 68| 282.648113 283.814353| -3.348599 -3.218813| 0.443070 0.464694| 281.164450 282.318589|
| 69| 613.488720 613.857302| -0.924924 -0.927770| 0.968677 0.968465| 612.592767 612.958789|
| 70| 643.519757 643.893626| -0.018654 -0.012227| 0.694677 0.692125| 643.506799 643.885163|
--------------------------------------------------------------------------------------------------------------------------------
UG0W0 HOMO energy: 0.000000 eV
UG0W0 LUMO energy: -1.266537 eV
UG0W0 HOMO-LUMO gap : -1.266537 eV
--------------------------------------------------------------------------------------------------------------------------------
RPA@UG0W0 total energy : -0.987970 au
RPA@UG0W0 correlation energy: -0.030258 au
GM@UG0W0 total energy : -1.015413 au
GM@UG0W0 correlation energy: -0.057702 au
--------------------------------------------------------------------------------------------------------------------------------
-------------------------------------------------------------
BSE@UGW calculation: spin-flip manifold
-------------------------------------------------------------
| State | Excitation energy (au) | Excitation energy (eV) |
-------------------------------------------------------------
| 1 | -0.088911 | -2.419383 |
| 2 | 0.025777 | 0.701429 |
| 3 | 0.247402 | 6.732155 |
| 4 | 0.341132 | 9.282670 |
| 5 | 0.401281 | 10.919421 |
| 6 | 0.423678 | 11.528866 |
| 7 | 0.466339 | 12.689719 |
| 8 | 0.466339 | 12.689719 |
| 9 | 0.599320 | 16.308327 |
| 10 | 0.619306 | 16.852180 |
| 11 | 0.619306 | 16.852180 |
| 12 | 0.649597 | 17.676430 |
| 13 | 0.681950 | 18.556806 |
| 14 | 0.771856 | 21.003283 |
| 15 | 0.771856 | 21.003283 |
| 16 | 0.856154 | 23.297137 |
| 17 | 0.943744 | 25.680595 |
| 18 | 0.943744 | 25.680595 |
| 19 | 1.051803 | 28.621018 |
| 20 | 1.185095 | 32.248071 |
-------------------------------------------------------------
-------------------------------------------------------------
Excitation n. 1: -2.419383 eV f = 0.0000 <S**2> = 0.0167
-------------------------------------------------------------
1A -> 2B = 0.192179
1A -> 4B = 0.168740
2A -> 1B = -0.931218
2A -> 3B = 0.248408
-------------------------------------------------------------
Excitation n. 2: 0.701429 eV f = 0.0000 <S**2> = 1.9963
-------------------------------------------------------------
1A -> 1B = -0.677913
1A -> 3B = 0.225921
2A -> 2B = 0.586370
2A -> 4B = 0.369501
-------------------------------------------------------------
Excitation n. 3: 6.732155 eV f = 0.0000 <S**2> = 0.1663
-------------------------------------------------------------
1A -> 1B = 0.627343
1A -> 3B = -0.182050
2A -> 2B = 0.745589
-------------------------------------------------------------
Excitation n. 4: 9.282670 eV f = 0.0000 <S**2> = 0.8864
-------------------------------------------------------------
1A -> 2B = 0.216825
1A -> 4B = 0.267085
2A -> 1B = 0.334260
2A -> 3B = 0.869473
-------------------------------------------------------------
Excitation n. 5: 10.919421 eV f = 0.0000 <S**2> = 0.2258
-------------------------------------------------------------
1A -> 2B = 0.849966
1A -> 4B = 0.266705
2A -> 1B = 0.138190
2A -> 3B = -0.353041
2A -> 7B = -0.247270
-------------------------------------------------------------
Excitation n. 6: 11.528866 eV f = 0.0000 <S**2> = 0.9026
-------------------------------------------------------------
1A -> 1B = -0.318976
1A -> 3B = -0.264009
2A -> 2B = 0.290416
2A -> 4B = -0.853043
-------------------------------------------------------------
Excitation n. 7: 12.689719 eV f = 0.0000 <S**2> = 1.0000
-------------------------------------------------------------
1A -> 8B = 0.131506
2A -> 5B = -0.726287
2A -> 6B = 0.665800
-------------------------------------------------------------
Excitation n. 8: 12.689719 eV f = 0.0000 <S**2> = 1.0000
-------------------------------------------------------------
1A -> 9B = -0.131506
2A -> 5B = -0.665800
2A -> 6B = -0.726287
-------------------------------------------------------------
Excitation n. 9: 16.308327 eV f = 0.0000 <S**2> = 0.9726
-------------------------------------------------------------
1A -> 1B = 0.209375
1A -> 3B = 0.903612
1A -> 7B = 0.111134
2A -> 4B = -0.330632
-------------------------------------------------------------
Excitation n. 10: 16.852180 eV f = 0.0000 <S**2> = 1.0000
-------------------------------------------------------------
1A -> 5B = -0.738365
2A -> 8B = 0.659087
2A -> 9B = -0.115799
-------------------------------------------------------------
Excitation n. 11: 16.852180 eV f = 0.0000 <S**2> = 1.0000
-------------------------------------------------------------
1A -> 6B = 0.738365
2A -> 8B = 0.115799
2A -> 9B = 0.659087
-------------------------------------------------------------
Excitation n. 12: 17.676430 eV f = 0.0000 <S**2> = 0.9802
-------------------------------------------------------------
1A -> 2B = -0.355330
1A -> 4B = 0.279674
2A -> 7B = -0.884199
-------------------------------------------------------------
Excitation n. 13: 18.556806 eV f = 0.0000 <S**2> = 0.9042
-------------------------------------------------------------
1A -> 2B = -0.258956
1A -> 4B = 0.850105
1A -> 10B = -0.116667
2A -> 3B = -0.221167
2A -> 7B = 0.370319
-------------------------------------------------------------
Excitation n. 14: 21.003283 eV f = 0.0000 <S**2> = 1.0000
-------------------------------------------------------------
1A -> 5B = -0.659705
1A -> 6B = 0.118154
2A -> 8B = -0.739494
-------------------------------------------------------------
Excitation n. 15: 21.003283 eV f = 0.0000 <S**2> = 1.0000
-------------------------------------------------------------
1A -> 5B = 0.118154
1A -> 6B = 0.659705
2A -> 9B = -0.739494
-------------------------------------------------------------
Excitation n. 16: 23.297137 eV f = 0.0000 <S**2> = 0.9731
-------------------------------------------------------------
1A -> 3B = -0.121026
1A -> 7B = 0.908183
2A -> 10B = -0.380678
-------------------------------------------------------------
Excitation n. 17: 25.680595 eV f = 0.0000 <S**2> = 1.0000
-------------------------------------------------------------
1A -> 8B = -0.918595
1A -> 9B = 0.352305
2A -> 5B = -0.159175
-------------------------------------------------------------
Excitation n. 18: 25.680595 eV f = 0.0000 <S**2> = 1.0000
-------------------------------------------------------------
1A -> 8B = 0.352305
1A -> 9B = 0.918595
2A -> 6B = -0.159175
-------------------------------------------------------------
Excitation n. 19: 28.621018 eV f = 0.0000 <S**2> = 1.0001
-------------------------------------------------------------
1A -> 7B = -0.376079
2A -> 10B = -0.910757
-------------------------------------------------------------
Excitation n. 20: 32.248071 eV f = 0.0000 <S**2> = 0.9962
-------------------------------------------------------------
1A -> 4B = -0.129550
1A -> 10B = -0.290301
1A -> 12B = 0.261475
2A -> 11B = -0.904435
Thomas-Reiche-Kuhn sum rule = 0.000000
-------------------------------------------------------------------------------
Tr@BSE@UG0W0 correlation energy (spin-conserved) = 0.0000000000
Tr@BSE@UG0W0 correlation energy (spin-flip) = -0.0000000000
Tr@BSE@UG0W0 correlation energy = -0.0000000000
Tr@BSE@UG0W0 total energy = -0.9577115246
-------------------------------------------------------------------------------
Total CPU time for G0W0 = 0.564 seconds
Total CPU time for QuAcK = 18.416 seconds
Reference in New Issue Copy Permalink