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sfBSE/output/H2/SF-BSE/h2_sf_bse_43.out

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H2 output
2021-01-19 14:09:55 +01:00
210 significant shell pairs computed in 0.000146 seconds
0
Computed Electron repulsion integrals Integrals in parallel in 3.495296 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 4.9132879262
------------------
Nuclear repulsion energy = 0.2035296964
------------------
Gaussian basis set
------------------
Atom n. 1
number of shells 10
------------------
s-type shell with K = 6
Exponents Contraction
82.6400000000 0.0020060000
12.4100000000 0.0153430000
2.8240000000 0.0755790000
0.7977000000 0.2568750000
0.2581000000 0.4973680000
0.0898900000 0.2961330000
s-type shell with K = 1
Exponents Contraction
0.7977000000 1.0000000000
s-type shell with K = 1
Exponents Contraction
0.2581000000 1.0000000000
s-type shell with K = 1
Exponents Contraction
0.0898900000 1.0000000000
p-type shell with K = 1
Exponents Contraction
2.2920000000 1.0000000000
p-type shell with K = 1
Exponents Contraction
0.8380000000 1.0000000000
p-type shell with K = 1
Exponents Contraction
0.2920000000 1.0000000000
d-type shell with K = 1
Exponents Contraction
2.0620000000 1.0000000000
d-type shell with K = 1
Exponents Contraction
0.6620000000 1.0000000000
f-type shell with K = 1
Exponents Contraction
1.3970000000 1.0000000000
------------------
Atom n. 2
number of shells 10
------------------
s-type shell with K = 6
Exponents Contraction
82.6400000000 0.0020060000
12.4100000000 0.0153430000
2.8240000000 0.0755790000
0.7977000000 0.2568750000
0.2581000000 0.4973680000
0.0898900000 0.2961330000
s-type shell with K = 1
Exponents Contraction
0.7977000000 1.0000000000
s-type shell with K = 1
Exponents Contraction
0.2581000000 1.0000000000
s-type shell with K = 1
Exponents Contraction
0.0898900000 1.0000000000
p-type shell with K = 1
Exponents Contraction
2.2920000000 1.0000000000
p-type shell with K = 1
Exponents Contraction
0.8380000000 1.0000000000
p-type shell with K = 1
Exponents Contraction
0.2920000000 1.0000000000
d-type shell with K = 1
Exponents Contraction
2.0620000000 1.0000000000
d-type shell with K = 1
Exponents Contraction
0.6620000000 1.0000000000
f-type shell with K = 1
Exponents Contraction
1.3970000000 1.0000000000
------------------
Number of shells 20
------------------
------------------
Number of basis functions 70
------------------
Scaling integrals by 1.0000000000000000
Total CPU time for reading integrals = 1.156 seconds
Lowdin orthogonalization
************************************************
* Unrestricted Hartree-Fock calculation *
************************************************
----------------------------------------------------------
| # | E(UHF) | Ex(UHF) | Conv |
----------------------------------------------------------
| 1 | -0.9866711580 | -0.6316757810 | 1.000000 |
| 2 | -0.9965607619 | -0.6307760810 | 0.021398 |
| 3 | -0.9977528013 | -0.6300874100 | 0.008459 |
| 4 | -0.9979127236 | -0.6298047046 | 0.003311 |
| 5 | -0.9979352165 | -0.6296952784 | 0.001291 |
| 6 | -0.9979384552 | -0.6296529379 | 0.000503 |
| 7 | -0.9979389287 | -0.6296364784 | 0.000197 |
| 8 | -0.9979389988 | -0.6296300618 | 0.000077 |
| 9 | -0.9979390094 | -0.6296275574 | 0.000030 |
| 10 | -0.9979390110 | -0.6296265796 | 0.000012 |
| 11 | -0.9979390112 | -0.6296261978 | 0.000005 |
| 12 | -0.9979390112 | -0.6296260488 | 0.000002 |
| 13 | -0.9979390112 | -0.6296259907 | 0.000001 |
| 14 | -0.9979390112 | -0.6296259680 | 0.000000 |
| 15 | -0.9979390112 | -0.6296259592 | 0.000000 |
| 16 | -0.9979390112 | -0.6296259557 | 0.000000 |
----------------------------------------------------------
-------------------------------------------------
Summary
-------------------------------------------------
One-electron energy: -1.4021749140 au
One-electron a energy: -1.4021749140 au
One-electron b energy: 0.0000000000 au
Kinetic energy: 1.0124371089 au
Kinetic a energy: 1.0124371089 au
Kinetic b energy: 0.0000000000 au
Potential energy: -2.4146120229 au
Potential a energy: -2.4146120229 au
Potential b energy: 0.0000000000 au
-------------------------------------------------
Two-electron energy: 0.2007062063 au
Two-electron aa energy: 0.2007062063 au
Two-electron ab energy: 0.0000000000 au
Two-electron bb energy: 0.0000000000 au
Hartree energy: 0.8303321620 au
Hartree aa energy: 0.8303321620 au
Hartree ab energy: 0.0000000000 au
Hartree bb energy: 0.0000000000 au
Exchange energy: -0.6296259557 au
Exchange a energy: -0.6296259557 au
Exchange b energy: 0.0000000000 au
-------------------------------------------------
Electronic energy: -1.2014687077 au
Nuclear repulsion: 0.2035296964 au
UHF energy: -0.9979390112 au
-------------------------------------------------
UHF HOMO a energy: -12.980262 eV
UHF LUMO a energy: 6.635147 eV
UHF HOMOa-LUMOa gap: 19.615409 eV
-------------------------------------------------
UHF HOMO b energy: 0.000000 eV
UHF LUMO b energy: 0.646002 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 -0.000001 0.000001
-------------------------------------------------
-----------------------------------------
UHF spin-up orbital coefficients
-----------------------------------------
1 2 3 4 5
1 -0.69509953 0.73891989 -0.03818579 -0.08404814 -0.13247841
2 0.00442023 -0.00273357 -0.18343616 -0.17908565 -0.04637950
3 0.00430257 -0.00240626 1.88405429 1.92025363 0.19647851
4 0.01641329 0.01354522 -1.29457152 -1.73344482 -0.05296046
5 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
6 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
7 -0.00013997 0.00025189 0.04031690 0.01367720 0.40599759
8 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
9 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
10 -0.00065399 -0.00232622 -0.15234895 -0.03977896 -1.46383089
11 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
12 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
13 -0.00319886 -0.00295373 0.10151951 0.02180657 0.91081756
14 -0.00052583 0.00047999 -0.01584992 -0.01817537 -0.00005598
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
16 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
17 -0.00052583 0.00047999 -0.01584992 -0.01817537 -0.00005598
18 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
19 -0.00036889 0.00054241 -0.01968414 -0.01452170 -0.00323394
20 0.00019010 0.00092523 -0.20759427 -0.19348698 -0.03083226
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
22 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
23 0.00019010 0.00092523 -0.20759427 -0.19348698 -0.03083226
24 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
25 -0.00109351 -0.00001438 -0.18817955 -0.21054223 -0.00830883
26 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
27 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
28 0.00007085 0.00032132 0.02562613 0.00910964 0.26247342
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 0.00007085 0.00032132 0.02562613 0.00910964 0.26247342
34 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
35 -0.00002960 0.00058380 0.05911755 0.01865552 0.58874665
36 -0.69509916 -0.73892028 -0.03818571 0.08404816 -0.13247835
37 0.00442022 0.00273357 -0.18343591 0.17908590 -0.04637957
38 0.00430261 0.00240627 1.88405163 -1.92025628 0.19647909
39 0.01641328 -0.01354518 -1.29456911 1.73344663 -0.05296091
40 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
41 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
42 0.00013996 0.00025184 -0.04031686 0.01367717 -0.40599754
43 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
44 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
45 0.00065405 -0.00232607 0.15234883 -0.03977883 1.46383073
46 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
47 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
48 0.00319878 -0.00295386 -0.10151944 0.02180651 -0.91081745
49 -0.00052583 -0.00047999 -0.01584989 0.01817539 -0.00005598
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
51 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
52 -0.00052583 -0.00047999 -0.01584989 0.01817539 -0.00005598
53 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
54 -0.00036889 -0.00054241 -0.01968412 0.01452173 -0.00323395
55 0.00019010 -0.00092523 -0.20759400 0.19348727 -0.03083232
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
58 0.00019010 -0.00092523 -0.20759400 0.19348727 -0.03083232
59 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
60 -0.00109352 0.00001438 -0.18817926 0.21054250 -0.00830890
61 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
62 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
63 -0.00007087 0.00032129 -0.02562611 0.00910962 -0.26247340
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 -0.00007087 0.00032129 -0.02562611 0.00910962 -0.26247340
69 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
70 0.00002957 0.00058374 -0.05911749 0.01865547 -0.58874659
6 7 8 9 10
1 0.00000000 0.00000000 0.00000000 0.00000000 0.13670776
2 0.00000000 0.00000000 0.00000000 0.00000000 0.10984038
3 0.00000000 0.00000000 0.00000000 0.00000000 -0.77324347
4 0.00000000 0.00000000 0.00000000 0.00000000 0.71496147
5 -0.48439993 -0.20086702 0.50365713 0.00474705 0.00000000
6 0.20086702 -0.48439993 0.00474705 -0.50365713 0.00000000
7 0.00000000 0.00000000 0.00000000 0.00000000 0.55780625
8 1.75016721 0.72574508 -1.81608764 -0.01711691 0.00000000
9 -0.72574508 1.75016721 -0.01711691 1.81608764 0.00000000
10 0.00000000 0.00000000 0.00000000 0.00000000 -2.01061533
11 -0.96507280 -0.40018853 1.06947045 0.01007993 0.00000000
12 0.40018853 -0.96507280 0.01007993 -1.06947045 0.00000000
13 0.00000000 0.00000000 0.00000000 0.00000000 1.27356450
14 0.00000000 0.00000000 0.00000000 0.00000000 0.00131873
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
16 0.00212663 0.00088185 0.00244513 0.00002305 0.00000000
17 0.00000000 0.00000000 0.00000000 0.00000000 0.00131873
18 -0.00088185 0.00212663 0.00002305 -0.00244513 0.00000000
19 0.00000000 0.00000000 0.00000000 0.00000000 0.01164152
20 0.00000000 0.00000000 0.00000000 0.00000000 0.09495772
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
22 -0.01021996 -0.00423793 -0.01177368 -0.00011097 0.00000000
23 0.00000000 0.00000000 0.00000000 0.00000000 0.09495772
24 0.00423793 -0.01021996 -0.00011097 0.01177368 0.00000000
25 0.00000000 0.00000000 0.00000000 0.00000000 0.03384580
26 -0.70555788 -0.29257499 0.73192165 0.00689848 0.00000000
27 0.13084352 -0.31553508 0.00308509 -0.32732531 0.00000000
28 0.00000000 0.00000000 0.00000000 0.00000000 0.36109788
29 -0.31553508 -0.13084352 0.32732531 0.00308509 0.00000000
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
31 -0.31653737 -0.13125914 0.32619026 0.00307439 0.00000000
32 0.29257499 -0.70555788 0.00689848 -0.73192165 0.00000000
33 0.00000000 0.00000000 0.00000000 0.00000000 0.36109788
34 0.13125914 -0.31653737 0.00307439 -0.32619026 0.00000000
35 0.00000000 0.00000000 0.00000000 0.00000000 0.80394456
36 0.00000000 0.00000000 0.00000000 0.00000000 -0.13670770
37 0.00000000 0.00000000 0.00000000 0.00000000 -0.10984032
38 0.00000000 0.00000000 0.00000000 0.00000000 0.77324315
39 0.00000000 0.00000000 0.00000000 0.00000000 -0.71496141
40 -0.48439974 -0.20086694 -0.50365737 -0.00474705 0.00000000
41 0.20086694 -0.48439974 -0.00474705 0.50365737 0.00000000
42 0.00000000 0.00000000 0.00000000 0.00000000 0.55780630
43 1.75016651 0.72574479 1.81608848 0.01711692 0.00000000
44 -0.72574479 1.75016651 0.01711692 -1.81608848 0.00000000
45 0.00000000 0.00000000 0.00000000 0.00000000 -2.01061551
46 -0.96507238 -0.40018835 -1.06947090 -0.01007993 0.00000000
47 0.40018835 -0.96507238 -0.01007993 1.06947090 0.00000000
48 0.00000000 0.00000000 0.00000000 0.00000000 1.27356459
49 0.00000000 0.00000000 0.00000000 0.00000000 -0.00131873
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
51 -0.00212663 -0.00088185 0.00244513 0.00002305 0.00000000
52 0.00000000 0.00000000 0.00000000 0.00000000 -0.00131873
53 0.00088185 -0.00212663 0.00002305 -0.00244513 0.00000000
54 0.00000000 0.00000000 0.00000000 0.00000000 -0.01164151
55 0.00000000 0.00000000 0.00000000 0.00000000 -0.09495767
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 0.01021997 0.00423793 -0.01177367 -0.00011097 0.00000000
58 0.00000000 0.00000000 0.00000000 0.00000000 -0.09495767
59 -0.00423793 0.01021997 -0.00011097 0.01177367 0.00000000
60 0.00000000 0.00000000 0.00000000 0.00000000 -0.03384577
61 -0.70555760 -0.29257488 -0.73192199 -0.00689848 0.00000000
62 0.13084346 -0.31553495 -0.00308509 0.32732546 0.00000000
63 0.00000000 0.00000000 0.00000000 0.00000000 0.36109791
64 -0.31553495 -0.13084346 -0.32732546 -0.00308509 0.00000000
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
66 -0.31653725 -0.13125909 -0.32619041 -0.00307440 0.00000000
67 0.29257488 -0.70555760 -0.00689848 0.73192199 0.00000000
68 0.00000000 0.00000000 0.00000000 0.00000000 0.36109791
69 0.13125909 -0.31653725 -0.00307440 0.32619041 0.00000000
70 0.00000000 0.00000000 0.00000000 0.00000000 0.80394463
11 12 13 14 15
1 2.01117259 2.06713599 0.00000000 0.00000000 0.08009246
2 0.89804057 0.96374084 0.00000000 0.00000000 -0.13460732
3 -4.66887585 -4.91468343 0.00000000 0.00000000 0.09890272
4 0.41601797 0.65471419 0.00000000 0.00000000 -0.31359728
5 0.00000000 0.00000000 1.05851814 -1.11556009 0.00000000
6 0.00000000 0.00000000 -1.11556009 -1.05851814 0.00000000
7 0.07009467 -0.08703063 0.00000000 0.00000000 -1.56469385
8 0.00000000 0.00000000 -4.01662422 4.23307404 0.00000000
9 0.00000000 0.00000000 4.23307404 4.01662422 0.00000000
10 -0.24426410 0.31051598 0.00000000 0.00000000 5.91784058
11 0.00000000 0.00000000 0.73723829 -0.77696694 0.00000000
12 0.00000000 0.00000000 -0.77696694 -0.73723829 0.00000000
13 0.10667977 -0.06990543 0.00000000 0.00000000 -1.30347092
14 0.03687206 0.04801116 0.00000000 0.00000000 0.03056580
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
16 0.00000000 0.00000000 -0.01279697 0.01348658 0.00000000
17 0.03687206 0.04801116 0.00000000 0.00000000 0.03056580
18 0.00000000 0.00000000 0.01348658 0.01279697 0.00000000
19 0.05193679 0.03221989 0.00000000 0.00000000 -0.03903325
20 0.69679302 0.67193595 0.00000000 0.00000000 -0.12828808
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
22 0.00000000 0.00000000 0.08306415 -0.08754035 0.00000000
23 0.69679302 0.67193595 0.00000000 0.00000000 -0.12828808
24 0.00000000 0.00000000 -0.08754035 -0.08306415 0.00000000
25 0.61186673 0.76565802 0.00000000 0.00000000 0.36838703
26 0.00000000 0.00000000 1.56523308 -1.64958113 0.00000000
27 0.00000000 0.00000000 -0.73771511 -0.69999351 0.00000000
28 0.04826567 -0.06003363 0.00000000 0.00000000 -1.03280765
29 0.00000000 0.00000000 0.69999351 -0.73771511 0.00000000
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
31 0.00000000 0.00000000 0.70197717 -0.73980566 0.00000000
32 0.00000000 0.00000000 -1.64958113 -1.56523308 0.00000000
33 0.04826567 -0.06003363 0.00000000 0.00000000 -1.03280765
34 0.00000000 0.00000000 -0.73980566 -0.70197717 0.00000000
35 0.10166229 -0.12724482 0.00000000 0.00000000 -2.30129427
36 2.01117205 -2.06713654 0.00000000 0.00000000 -0.08009259
37 0.89804032 -0.96374108 0.00000000 0.00000000 0.13460727
38 -4.66887457 4.91468468 0.00000000 0.00000000 -0.09890236
39 0.41601781 -0.65471430 0.00000000 0.00000000 0.31359726
40 0.00000000 0.00000000 1.05851760 -1.11555951 0.00000000
41 0.00000000 0.00000000 -1.11555951 -1.05851760 0.00000000
42 -0.07009472 -0.08703059 0.00000000 0.00000000 -1.56469292
43 0.00000000 0.00000000 -4.01662214 4.23307184 0.00000000
44 0.00000000 0.00000000 4.23307184 4.01662214 0.00000000
45 0.24426427 0.31051587 0.00000000 0.00000000 5.91783701
46 0.00000000 0.00000000 0.73723787 -0.77696651 0.00000000
47 0.00000000 0.00000000 -0.77696651 -0.73723787 0.00000000
48 -0.10667985 -0.06990538 0.00000000 0.00000000 -1.30347027
49 0.03687205 -0.04801117 0.00000000 0.00000000 -0.03056581
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
51 0.00000000 0.00000000 0.01279698 -0.01348659 0.00000000
52 0.03687205 -0.04801117 0.00000000 0.00000000 -0.03056581
53 0.00000000 0.00000000 -0.01348659 -0.01279698 0.00000000
54 0.05193678 -0.03221991 0.00000000 0.00000000 0.03903326
55 0.69679284 -0.67193614 0.00000000 0.00000000 0.12828807
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 0.00000000 0.00000000 -0.08306416 0.08754037 0.00000000
58 0.69679284 -0.67193614 0.00000000 0.00000000 0.12828807
59 0.00000000 0.00000000 0.08754037 0.08306416 0.00000000
60 0.61186654 -0.76565818 0.00000000 0.00000000 -0.36838722
61 0.00000000 0.00000000 1.56523227 -1.64958028 0.00000000
62 0.00000000 0.00000000 -0.73771473 -0.69999315 0.00000000
63 -0.04826570 -0.06003361 0.00000000 0.00000000 -1.03280704
64 0.00000000 0.00000000 0.69999315 -0.73771473 0.00000000
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
66 0.00000000 0.00000000 0.70197681 -0.73980528 0.00000000
67 0.00000000 0.00000000 -1.64958028 -1.56523227 0.00000000
68 -0.04826570 -0.06003361 0.00000000 0.00000000 -1.03280704
69 0.00000000 0.00000000 -0.73980528 -0.70197681 0.00000000
70 -0.10166237 -0.12724477 0.00000000 0.00000000 -2.30129289
16 17 18 19 20
1 0.00000000 0.00000000 -0.20440403 0.06202654 0.00000000
2 0.00000000 0.00000000 -0.11029397 -0.15813535 0.00000000
3 0.00000000 0.00000000 0.57805225 0.03839136 0.00000000
4 0.00000000 0.00000000 -0.05037320 -0.08522975 0.00000000
5 1.58101407 0.17477156 0.00000000 0.00000000 0.14123411
6 -0.17477156 1.58101407 0.00000000 0.00000000 -0.22158942
7 0.00000000 0.00000000 -1.30437381 0.68367883 0.00000000
8 -6.00502497 -0.66381927 0.00000000 0.00000000 -0.54397776
9 0.66381927 -6.00502497 0.00000000 0.00000000 0.85347451
10 0.00000000 0.00000000 4.99158698 -2.62164975 0.00000000
11 1.18282631 0.13075431 0.00000000 0.00000000 0.11908390
12 -0.13075431 1.18282631 0.00000000 0.00000000 -0.18683682
13 0.00000000 0.00000000 -0.88521897 0.53829114 0.00000000
14 0.00000000 0.00000000 -0.02616780 -0.04051906 0.00000000
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
16 0.02245611 0.00248239 0.00000000 0.00000000 0.05574674
17 0.00000000 0.00000000 -0.02616780 -0.04051906 0.00000000
18 -0.00248239 0.02245611 0.00000000 0.00000000 -0.08746391
19 0.00000000 0.00000000 0.03750022 0.10643190 0.00000000
20 0.00000000 0.00000000 0.06451146 0.39162865 0.00000000
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
22 -0.15109446 -0.01670258 0.00000000 0.00000000 -0.40412673
23 0.00000000 0.00000000 0.06451146 0.39162865 0.00000000
24 0.01670258 -0.15109446 0.00000000 0.00000000 0.63405509
25 0.00000000 0.00000000 -0.38016319 -0.64861150 0.00000000
26 2.33569443 0.25819692 0.00000000 0.00000000 0.20677142
27 -0.11546917 1.04455430 0.00000000 0.00000000 -0.14508246
28 0.00000000 0.00000000 -0.85832438 0.45123284 0.00000000
29 1.04455430 0.11546917 0.00000000 0.00000000 0.09247099
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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27 -1.60098071 0.00000000 0.00000000 0.00000000 0.00000000
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31 -0.32879300 0.00000000 0.00000000 0.00000000 0.00000000
32 -3.57990169 0.00000000 0.00000000 0.00000000 0.00000000
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34 -1.60698089 0.00000000 0.00000000 0.00000000 0.00000000
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36 0.00000000 -2.45169530 2.97901948 -54.35364741 -54.44871729
37 0.00000000 0.49897109 -0.62067749 26.38123508 26.29409031
38 0.00000000 1.72545523 -1.97107801 31.94098791 32.32486963
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44 -6.41942170 0.00000000 0.00000000 0.00000000 0.00000000
45 0.00000000 -6.78037167 -6.48550190 0.32438737 -0.18765517
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47 0.49463376 0.00000000 0.00000000 0.00000000 0.00000000
48 0.00000000 0.62658458 0.47532084 -0.00780368 -0.00609629
49 0.00000000 0.08634484 -0.13162565 -3.53192048 -3.50478355
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51 0.00364429 0.00000000 0.00000000 0.00000000 0.00000000
52 0.00000000 0.08634484 -0.13162565 -3.53192048 -3.50478355
53 0.01781151 0.00000000 0.00000000 0.00000000 0.00000000
54 0.00000000 0.16870289 -0.17344365 -3.49176290 -3.55215439
55 0.00000000 -0.14713162 0.18486226 -3.24510588 -3.36433638
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 -0.00323150 0.00000000 0.00000000 0.00000000 0.00000000
58 0.00000000 -0.14713162 0.18486226 -3.24510588 -3.36433638
59 -0.01579401 0.00000000 0.00000000 0.00000000 0.00000000
60 0.00000000 -0.23077005 0.23456675 -3.32357055 -3.27667118
61 0.73246054 0.00000000 0.00000000 0.00000000 0.00000000
62 1.60098542 0.00000000 0.00000000 0.00000000 0.00000000
63 0.00000000 1.65654579 1.61950296 -0.08321721 0.05645776
64 0.32756631 0.00000000 0.00000000 0.00000000 0.00000000
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
66 0.32879396 0.00000000 0.00000000 0.00000000 0.00000000
67 3.57991223 0.00000000 0.00000000 0.00000000 0.00000000
68 0.00000000 1.65654579 1.61950296 -0.08321721 0.05645776
69 1.60698559 0.00000000 0.00000000 0.00000000 0.00000000
70 0.00000000 3.73446450 3.59075186 -0.14889906 0.08501146
-----------------------------------------
UHF spin-down orbital coefficients
-----------------------------------------
1 2 3 4 5
1 -0.49308896 -0.55219769 0.02539981 0.03180170 0.10541093
2 -0.01127511 -0.02037262 0.28041460 -0.26383312 -0.01898163
3 0.50464463 0.61682474 -2.22999843 2.19630925 0.26341296
4 -0.51364932 -0.79449513 1.20784950 -1.60380000 -0.14549514
5 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
6 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
7 0.00411023 0.00037851 -0.10485058 0.00249367 -0.43267434
8 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
9 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
10 -0.01744359 0.00196491 0.38710298 -0.00279786 1.57620108
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12 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
13 0.01149639 -0.00366946 -0.24337716 -0.01723760 -0.91479108
14 -0.00550957 -0.00707219 0.01712421 -0.01921969 -0.00336857
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16 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
17 -0.00550957 -0.00707219 0.01712421 -0.01921969 -0.00336857
18 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
19 -0.00629983 -0.00598315 0.02214569 -0.01515681 -0.00119731
20 -0.05191695 -0.06025652 0.25418807 -0.22669936 -0.02298732
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22 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
23 -0.05191695 -0.06025652 0.25418807 -0.22669936 -0.02298732
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25 -0.04852199 -0.06471607 0.22767332 -0.24638653 -0.03979311
26 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
27 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
28 0.00271219 0.00019179 -0.06724778 0.00225859 -0.28078070
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 0.00271219 0.00019179 -0.06724778 0.00225859 -0.28078070
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36 -0.49308863 0.55219797 0.02539989 -0.03180158 0.10541102
37 -0.01127510 0.02037263 0.28041399 0.26383380 -0.01898164
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54 -0.00629982 0.00598315 0.02214566 0.01515687 -0.00119731
55 -0.05191692 0.06025656 0.25418754 0.22669997 -0.02298733
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58 -0.05191692 0.06025656 0.25418754 0.22669997 -0.02298733
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60 -0.04852195 0.06471611 0.22767274 0.24638708 -0.03979316
61 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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63 -0.00271218 0.00019177 0.06724777 0.00225877 0.28078064
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69 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
70 -0.00628451 0.00008711 0.15277360 0.00308433 0.62914002
6 7 8 9 10
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3 0.00000000 0.00000000 0.00000000 0.00000000 0.71497135
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5 -0.56621957 -0.05507203 -0.54957503 0.03363690 0.00000000
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7 0.00000000 0.00000000 0.00000000 0.00000000 -0.61321280
8 2.06320681 0.20067300 2.00101952 -0.12247297 0.00000000
9 0.20067300 -2.06320681 0.12247297 2.00101952 0.00000000
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11 -1.07484186 -0.10454199 -1.10762142 0.06779229 0.00000000
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24 -0.00110967 0.01140895 0.00074050 0.01209858 0.00000000
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26 -0.82660300 -0.08039761 -0.80069791 0.04900694 0.00000000
27 -0.03595491 0.36966810 -0.02191657 -0.35808299 0.00000000
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29 -0.36966810 -0.03595491 -0.35808299 0.02191657 0.00000000
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31 -0.37076650 -0.03606174 -0.35691682 0.02184520 0.00000000
32 -0.08039761 0.82660300 -0.04900694 -0.80069791 0.00000000
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34 -0.03606174 0.37076650 -0.02184520 -0.35691682 0.00000000
35 0.00000000 0.00000000 0.00000000 0.00000000 -0.88634323
36 0.00000000 0.00000000 0.00000000 0.00000000 0.13821426
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39 0.00000000 0.00000000 0.00000000 0.00000000 0.66343195
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41 -0.05507201 0.56621936 0.03363691 0.54957526 0.00000000
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43 2.06320607 0.20067293 -2.00102036 0.12247302 0.00000000
44 0.20067293 -2.06320607 -0.12247302 -2.00102036 0.00000000
45 0.00000000 0.00000000 0.00000000 0.00000000 2.23258762
46 -1.07484144 -0.10454195 1.10762184 -0.06779231 0.00000000
47 -0.10454195 1.07484144 0.06779231 1.10762184 0.00000000
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49 0.00000000 0.00000000 0.00000000 0.00000000 0.00044138
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
51 -0.00241088 -0.00023449 -0.00257002 0.00015730 0.00000000
52 0.00000000 0.00000000 0.00000000 0.00000000 0.00044138
53 -0.00023449 0.00241088 -0.00015730 -0.00257002 0.00000000
54 0.00000000 0.00000000 0.00000000 0.00000000 0.01171435
55 0.00000000 0.00000000 0.00000000 0.00000000 0.09019793
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57 0.01140897 0.00110967 0.01209856 -0.00074050 0.00000000
58 0.00000000 0.00000000 0.00000000 0.00000000 0.09019793
59 0.00110967 -0.01140897 0.00074050 0.01209856 0.00000000
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61 -0.82660271 -0.08039758 0.80069825 -0.04900697 0.00000000
62 -0.03595489 0.36966797 0.02191658 0.35808314 0.00000000
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67 -0.08039758 0.82660271 0.04900697 0.80069825 0.00000000
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69 -0.03606173 0.37076636 0.02184521 0.35691697 0.00000000
70 0.00000000 0.00000000 0.00000000 0.00000000 -0.88634334
11 12 13 14 15
1 2.07564895 2.13401263 0.00000000 0.00000000 -0.05714731
2 0.87595356 0.94855448 0.00000000 0.00000000 0.14592441
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28 0.05283807 -0.07008007 0.00000000 0.00000000 1.03602891
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33 0.05283807 -0.07008007 0.00000000 0.00000000 1.03602891
34 0.00000000 0.00000000 0.80020192 0.65046674 0.00000000
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36 2.07564803 -2.13401354 0.00000000 0.00000000 0.05714737
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58 0.71533624 -0.69564586 0.00000000 0.00000000 -0.14125133
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63 -0.05283810 -0.07008006 0.00000000 0.00000000 1.03602835
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68 -0.05283810 -0.07008006 0.00000000 0.00000000 1.03602835
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70 -0.11201816 -0.14963544 0.00000000 0.00000000 2.30890527
16 17 18 19 20
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5 1.59846234 -0.17361328 0.00000000 0.00000000 -0.16575475
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69 0.11427732 1.05215449 0.00000000 0.00000000 0.15330975
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21 22 23 24 25
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66 0.29988195 0.00000000 0.00000000 0.00000000 0.00000000
67 3.57242486 0.00000000 0.00000000 0.00000000 0.00000000
68 0.00000000 -1.62389285 -1.58533587 -0.08323978 0.05642351
69 1.60359343 0.00000000 0.00000000 0.00000000 0.00000000
70 0.00000000 -3.65881816 -3.51370902 -0.14894252 0.08493197
---------------------------------------
UHF spin-up orbital energies
---------------------------------------
1
1 -0.52374666
2 -0.47701583
3 0.24383715
4 0.25880838
5 0.39912172
6 0.44251877
7 0.44251877
8 0.51603082
9 0.51603082
10 0.69820438
11 1.07577875
12 1.17167516
13 1.79044910
14 1.79044910
15 1.83719168
16 1.85287163
17 1.85287163
18 1.86679218
19 2.04277012
20 2.05200081
21 2.05200081
22 2.06648877
23 2.06648877
24 2.07056257
25 2.07056257
26 2.10859670
27 2.10859670
28 2.39727410
29 3.06784014
30 3.09308374
31 4.41538312
32 4.41538312
33 4.45819914
34 4.45819914
35 4.51753805
36 4.54402793
37 6.05589719
38 6.05589719
39 6.05597848
40 6.05597848
41 6.05611507
42 6.05611507
43 6.05611762
44 6.05611762
45 6.05625015
46 6.05625015
47 6.05734418
48 6.05734418
49 6.06268616
50 6.07961733
51 8.08217638
52 8.10750841
53 8.10750841
54 8.12123542
55 8.12123542
56 8.12376404
57 8.12376404
58 8.14234692
59 8.14234692
60 8.27875852
61 9.63952928
62 9.65713162
63 9.69569680
64 9.69569680
65 9.71400066
66 9.71400066
67 9.75754524
68 9.76352965
69 22.52993596
70 22.58583407
---------------------------------------
UHF spin-down orbital energies
---------------------------------------
1
1 0.02374015
2 0.08385992
3 0.35168243
4 0.36377306
5 0.48042160
6 0.50819071
7 0.50819071
8 0.58393581
9 0.58393581
10 0.76388881
11 1.17643220
12 1.26428970
13 1.86115619
14 1.86115619
15 1.89974960
16 1.91995873
17 1.91995873
18 1.93475485
19 2.09261493
20 2.09782786
21 2.09782786
22 2.11155455
23 2.11155455
24 2.11556904
25 2.11556904
26 2.15409902
27 2.15409902
28 2.44400954
29 3.14444628
30 3.16699642
31 4.46432704
32 4.46432704
33 4.50630526
34 4.50630526
35 4.56484559
36 4.59087212
37 6.08782369
38 6.08782369
39 6.08789107
40 6.08789107
41 6.08803953
42 6.08803953
43 6.08804175
44 6.08804175
45 6.08821529
46 6.08821529
47 6.08922734
48 6.08922734
49 6.09468074
50 6.11138393
51 8.12708481
52 8.15216780
53 8.15216780
54 8.16575107
55 8.16575107
56 8.16825202
57 8.16825202
58 8.18668371
59 8.18668371
60 8.32225788
61 9.69998270
62 9.71796951
63 9.73919090
64 9.73919090
65 9.75727144
66 9.75727144
67 9.80165951
68 9.80826214
69 22.54213552
70 22.59807805
Total CPU time for UHF = 1.290 seconds
AO to MO transformation... Please be patient
Total CPU time for AO to MO transformation = 15.512 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 | 0.739136 | 20.112925 |
| 2 | 0.748077 | 20.356218 |
| 3 | 0.802703 | 21.842665 |
| 4 | 0.808787 | 22.008217 |
| 5 | 0.904989 | 24.625994 |
| 6 | 0.940752 | 25.599168 |
| 7 | 0.940752 | 25.599168 |
| 8 | 0.961530 | 26.164566 |
| 9 | 0.977772 | 26.606525 |
| 10 | 0.977772 | 26.606525 |
| 11 | 1.052557 | 28.641531 |
| 12 | 1.052557 | 28.641531 |
| 13 | 1.075487 | 29.265484 |
| 14 | 1.075487 | 29.265484 |
| 15 | 1.214537 | 33.049228 |
| 16 | 1.251916 | 34.066361 |
| 17 | 1.586002 | 43.157308 |
| 18 | 1.617784 | 44.022143 |
| 19 | 1.708725 | 46.496770 |
| 20 | 1.741031 | 47.375855 |
-------------------------------------------------------------
*** 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| -14.251873 0.646002| 0.065428 -0.786819| 0.963201 0.981789| -14.188852 -0.126488|
| 2| -12.980262 2.281945| 0.009187 -0.822144| 0.964311 0.980715| -12.971403 1.475656|
| 3| 6.635147 9.569766| -0.162389 -0.898448| 0.993875 0.972460| 6.473753 8.696062|
| 4| 7.042535 9.898769| -0.135827 -1.000906| 0.994888 0.969108| 6.907402 8.928783|
| 5| 10.860655 13.072938| -0.348225 -0.724507| 0.988262 0.973900| 10.516517 12.367340|
| 6| 12.041549 13.828574| -0.291227 -0.565046| 0.990460 0.979545| 11.753100 13.275085|
| 7| 12.041549 13.828574| -0.291227 -0.565046| 0.990460 0.979545| 11.753100 13.275085|
| 8| 14.041914 15.889703| -0.329054 -0.632457| 0.989294 0.975187| 13.716382 15.272939|
| 9| 14.041914 15.889703| -0.329054 -0.632457| 0.989294 0.975187| 13.716382 15.272939|
| 10| 18.999109 20.786473| -0.443738 -0.826613| 0.984055 0.938902| 18.562446 20.010365|
| 11| 29.273431 32.012351| 0.602654 3.950124| 0.197396 0.044591| 29.392392 32.188490|
| 12| 31.882905 34.403075| -0.635607 -0.525128| 0.767843 0.329387| 31.394859 34.230104|
| 13| 48.720602 50.644639| -0.699340 -0.894948| 0.812482 0.849150| 48.152401 49.884694|
| 14| 48.720602 50.644639| -0.699340 -0.894948| 0.812482 0.849150| 48.152401 49.884694|
| 15| 49.992532 51.694820| -0.846653 -1.024292| 0.831855 0.793655| 49.288239 50.881885|
| 16| 50.419205 52.244738| -0.882605 -1.069179| 0.931212 0.914999| 49.597313 51.266441|
| 17| 50.419205 52.244738| -0.882605 -1.069179| 0.931212 0.914999| 49.597313 51.266441|
| 18| 50.798003 52.647361| -0.841984 -0.899930| 0.678807 0.699860| 50.226458 52.017536|
| 19| 55.586606 56.942953| -0.288924 -0.597776| 0.518086 0.459354| 55.436919 56.668362|
| 20| 55.837786 57.084804| -0.558098 -0.617398| 0.820234 0.907124| 55.380015 56.524747|
| 21| 55.837786 57.084804| -0.558098 -0.617398| 0.820234 0.907124| 55.380015 56.524747|
| 22| 56.232024 57.458326| -0.572308 -0.672579| 0.954601 0.949743| 55.685698 56.819549|
| 23| 56.232024 57.458326| -0.572308 -0.672579| 0.954601 0.949743| 55.685698 56.819549|
| 24| 56.342877 57.567566| -0.568037 -0.667853| 0.953684 0.948718| 55.801150 56.933961|
| 25| 56.342877 57.567566| -0.568037 -0.667853| 0.953684 0.948718| 55.801150 56.933961|
| 26| 57.377839 58.616020| -0.605544 -0.707105| 0.922309 0.923206| 56.819340 57.963217|
| 27| 57.377839 58.616020| -0.605544 -0.707105| 0.922309 0.923206| 56.819340 57.963217|
| 28| 65.233151 66.504887| -1.371923 -1.556732| 0.196172 0.439611| 64.964018 65.820530|
| 29| 83.480182 85.564742| -1.982107 -4.002125| 0.153928 0.052943| 83.175080 85.352855|
| 30| 84.167096 86.178362| -0.077515 -0.314225| 0.437833 0.443136| 84.133157 86.039117|
| 31| 120.148695 121.480526| -0.611480 -0.708990| 0.701171 0.731300| 119.719943 120.962042|
| 32| 120.148695 121.480526| -0.611480 -0.708990| 0.701171 0.731300| 119.719943 120.962042|
| 33| 121.313778 122.622812| -0.697786 -0.845528| 0.719423 0.610350| 120.811774 122.106744|
| 34| 121.313778 122.622812| -0.697786 -0.845528| 0.719423 0.610350| 120.811774 122.106744|
| 35| 122.928472 124.215775| -0.535138 -0.553754| 0.869482 0.824617| 122.463179 123.759141|
| 36| 123.649298 124.923993| -0.578841 -0.624100| 0.912288 0.891163| 123.121228 124.367819|
| 37| 164.789356 165.658120| -0.771613 -0.810292| 0.959619 0.957443| 164.048902 164.882312|
| 38| 164.789356 165.658120| -0.771613 -0.810292| 0.959619 0.957443| 164.048902 164.882312|
| 39| 164.791568 165.659954| -0.771957 -0.810604| 0.959612 0.957442| 164.050789 164.883847|
| 40| 164.791568 165.659954| -0.771957 -0.810604| 0.959612 0.957442| 164.050789 164.883847|
| 41| 164.795285 165.663994| -0.772593 -0.811545| 0.960016 0.957857| 164.053583 164.886650|
| 42| 164.795285 165.663994| -0.772593 -0.811545| 0.960016 0.957857| 164.053583 164.886650|
| 43| 164.795354 165.664054| -0.772582 -0.811532| 0.960015 0.957856| 164.053664 164.886723|
| 44| 164.795354 165.664054| -0.772582 -0.811532| 0.960015 0.957856| 164.053664 164.886723|
| 45| 164.798961 165.668777| -0.760833 -0.806738| 0.903772 0.904680| 164.111341 164.938937|
| 46| 164.798961 165.668777| -0.760833 -0.806738| 0.903772 0.904680| 164.111341 164.938937|
| 47| 164.828731 165.696316| -0.760462 -0.797383| 0.957154 0.954782| 164.100852 164.934988|
| 48| 164.828731 165.696316| -0.760462 -0.797383| 0.957154 0.954782| 164.100852 164.934988|
| 49| 164.974093 165.844710| -0.746395 -0.785583| 0.942408 0.938112| 164.270685 165.107746|
| 50| 165.434814 166.299227| -0.769447 -0.797085| 0.945975 0.929456| 164.706936 165.558372|
| 51| 219.927221 221.149242| -1.924471 -2.006791| 0.873191 0.872048| 218.246790 219.399223|
| 52| 220.616541 221.831785| -2.099447 -2.199015| 0.835439 0.856375| 218.862582 219.948605|
| 53| 220.616541 221.831785| -2.099447 -2.199015| 0.835439 0.856375| 218.862582 219.948605|
| 54| 220.990072 222.201405| -2.214462 -2.310118| 0.867660 0.860828| 219.068673 220.212790|
| 55| 220.990072 222.201405| -2.214462 -2.310118| 0.867660 0.860828| 219.068673 220.212790|
| 56| 221.058879 222.269459| -2.223735 -2.319826| 0.866517 0.859597| 219.131976 220.275342|
| 57| 221.058879 222.269459| -2.223735 -2.319826| 0.866517 0.859597| 219.131976 220.275342|
| 58| 221.564545 222.771011| -2.221242 -2.315232| 0.857316 0.845927| 219.660238 220.812493|
| 59| 221.564545 222.771011| -2.221242 -2.315232| 0.857316 0.845927| 219.660238 220.812493|
| 60| 225.276494 226.460172| -2.840139 -2.996650| 0.718358 0.687618| 223.236259 224.399621|
| 61| 262.304952 263.949974| -2.840040 -2.434101| 0.514137 0.536341| 260.844783 262.644465|
| 62| 262.783936 264.439420| -2.921248 -2.348629| 0.478429 0.298508| 261.386325 263.738336|
| 63| 263.833348 265.016883| -1.689836 -1.758018| 0.906253 0.901145| 262.301929 263.432654|
| 64| 263.833348 265.016883| -1.689836 -1.758018| 0.906253 0.901145| 262.301929 263.432654|
| 65| 264.331422 265.508880| -1.707968 -1.758135| 0.862904 0.843737| 262.857609 264.025477|
| 66| 264.331422 265.508880| -1.707968 -1.758135| 0.862904 0.843737| 262.857609 264.025477|
| 67| 265.516330 266.716741| -1.778598 -1.892162| 0.894687 0.900029| 263.925042 265.013740|
| 68| 265.679174 266.896407| -1.813113 -1.932019| 0.873454 0.872514| 264.095504 265.210693|
| 69| 613.070784 613.402751| -0.981697 -0.985641| 0.965851 0.965589| 612.122612 612.451027|
| 70| 614.591849 614.925025| -1.039122 -1.043570| 0.961820 0.961511| 613.592401 613.921621|
--------------------------------------------------------------------------------------------------------------------------------
UG0W0 HOMO energy: 0.000000 eV
UG0W0 LUMO energy: -0.126488 eV
UG0W0 HOMO-LUMO gap : -0.126488 eV
--------------------------------------------------------------------------------------------------------------------------------
RPA@UG0W0 total energy : -1.026447 au
RPA@UG0W0 correlation energy: -0.028508 au
GM@UG0W0 total energy : -1.052508 au
GM@UG0W0 correlation energy: -0.054569 au
--------------------------------------------------------------------------------------------------------------------------------
-------------------------------------------------------------
BSE@UGW calculation: spin-flip manifold
-------------------------------------------------------------
| State | Excitation energy (au) | Excitation energy (eV) |
-------------------------------------------------------------
| 1 | 0.018394 | 0.500519 |
| 2 | 0.024364 | 0.662969 |
| 3 | 0.322817 | 8.784293 |
| 4 | 0.330466 | 8.992442 |
| 5 | 0.455168 | 12.385753 |
| 6 | 0.456595 | 12.424577 |
| 7 | 0.586028 | 15.946627 |
| 8 | 0.586028 | 15.946627 |
| 9 | 0.587082 | 15.975326 |
| 10 | 0.597851 | 16.268365 |
| 11 | 0.597851 | 16.268365 |
| 12 | 0.618305 | 16.824938 |
| 13 | 0.645198 | 17.556719 |
| 14 | 0.648484 | 17.646138 |
| 15 | 0.831167 | 22.617209 |
| 16 | 0.831167 | 22.617209 |
| 17 | 0.845122 | 22.996947 |
| 18 | 0.845122 | 22.996947 |
| 19 | 0.929997 | 25.306510 |
| 20 | 0.967772 | 26.334427 |
-------------------------------------------------------------
-------------------------------------------------------------
Excitation n. 1: 0.500519 eV f = 0.0000 <S**2> = 0.0047
-------------------------------------------------------------
1A -> 2B = 0.531970
1A -> 4B = -0.260005
2A -> 1B = -0.749127
2A -> 3B = -0.275896
-------------------------------------------------------------
Excitation n. 2: 0.662969 eV f = 0.0000 <S**2> = 1.9965
-------------------------------------------------------------
1A -> 1B = 0.658748
1A -> 3B = 0.257534
2A -> 2B = -0.634074
2A -> 4B = 0.293475
-------------------------------------------------------------
Excitation n. 3: 8.784293 eV f = 0.0000 <S**2> = 0.1947
-------------------------------------------------------------
1A -> 1B = 0.707253
1A -> 5B = 0.159596
2A -> 2B = 0.681204
-------------------------------------------------------------
Excitation n. 4: 8.992442 eV f = 0.0000 <S**2> = 0.2205
-------------------------------------------------------------
1A -> 2B = -0.721719
1A -> 4B = 0.181478
2A -> 1B = -0.634341
2A -> 3B = 0.101134
2A -> 5B = -0.176212
-------------------------------------------------------------
Excitation n. 5: 12.385753 eV f = 0.0000 <S**2> = 1.0023
-------------------------------------------------------------
1A -> 1B = 0.241547
1A -> 3B = -0.581685
2A -> 2B = -0.319809
2A -> 4B = -0.692195
-------------------------------------------------------------
Excitation n. 6: 12.424577 eV f = 0.0000 <S**2> = 0.9740
-------------------------------------------------------------
1A -> 2B = 0.381064
1A -> 4B = 0.515665
2A -> 1B = -0.183846
2A -> 3B = 0.728413
-------------------------------------------------------------
Excitation n. 7: 15.946627 eV f = 0.0000 <S**2> = 1.0000
-------------------------------------------------------------
1A -> 9B = 0.524588
2A -> 7B = 0.848273
-------------------------------------------------------------
Excitation n. 8: 15.946627 eV f = 0.0000 <S**2> = 1.0000
-------------------------------------------------------------
1A -> 8B = -0.524588
2A -> 6B = 0.848273
-------------------------------------------------------------
Excitation n. 9: 15.975326 eV f = 0.0000 <S**2> = 0.9378
-------------------------------------------------------------
1A -> 2B = -0.196479
1A -> 10B = -0.276430
2A -> 5B = 0.935037
-------------------------------------------------------------
Excitation n. 10: 16.268365 eV f = 0.0000 <S**2> = 1.0000
-------------------------------------------------------------
1A -> 6B = -0.726120
1A -> 7B = -0.169198
2A -> 8B = 0.650102
2A -> 9B = -0.127120
-------------------------------------------------------------
Excitation n. 11: 16.268365 eV f = 0.0000 <S**2> = 1.0000
-------------------------------------------------------------
1A -> 6B = -0.169198
1A -> 7B = 0.726120
2A -> 8B = 0.127120
2A -> 9B = 0.650102
-------------------------------------------------------------
Excitation n. 12: 16.824938 eV f = 0.0000 <S**2> = 0.9562
-------------------------------------------------------------
1A -> 5B = 0.920599
2A -> 2B = -0.170835
2A -> 10B = -0.337549
-------------------------------------------------------------
Excitation n. 13: 17.556719 eV f = 0.0000 <S**2> = 0.8673
-------------------------------------------------------------
1A -> 3B = -0.764527
2A -> 4B = 0.638793
-------------------------------------------------------------
Excitation n. 14: 17.646138 eV f = 0.0000 <S**2> = 0.8811
-------------------------------------------------------------
1A -> 2B = 0.108039
1A -> 4B = 0.781951
2A -> 3B = -0.608530
-------------------------------------------------------------
Excitation n. 15: 22.617209 eV f = 0.0000 <S**2> = 1.0000
-------------------------------------------------------------
1A -> 6B = -0.600061
1A -> 7B = 0.286374
2A -> 8B = -0.661823
2A -> 9B = -0.345481
-------------------------------------------------------------
Excitation n. 16: 22.617209 eV f = 0.0000 <S**2> = 1.0000
-------------------------------------------------------------
1A -> 6B = -0.286374
1A -> 7B = -0.600061
2A -> 8B = -0.345481
2A -> 9B = 0.661823
-------------------------------------------------------------
Excitation n. 17: 22.996947 eV f = 0.0000 <S**2> = 1.0000
-------------------------------------------------------------
1A -> 8B = 0.687831
1A -> 9B = 0.497494
2A -> 6B = 0.438242
2A -> 7B = -0.293650
-------------------------------------------------------------
Excitation n. 18: 22.996947 eV f = 0.0000 <S**2> = 1.0000
-------------------------------------------------------------
1A -> 8B = 0.497494
1A -> 9B = -0.687831
2A -> 6B = 0.293650
2A -> 7B = 0.438242
-------------------------------------------------------------
Excitation n. 19: 25.306510 eV f = 0.0000 <S**2> = 0.9956
-------------------------------------------------------------
1A -> 5B = 0.340102
2A -> 10B = 0.930784
-------------------------------------------------------------
Excitation n. 20: 26.334427 eV f = 0.0000 <S**2> = 0.9958
-------------------------------------------------------------
1A -> 10B = 0.950097
2A -> 5B = 0.275930
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 = -0.9979390112
-------------------------------------------------------------------------------
Total CPU time for G0W0 = 0.523 seconds
Total CPU time for QuAcK = 18.482 seconds
Reference in New Issue Copy Permalink