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sfBSE/output/H2/SF-BSE/h2_sf_bse_10.out

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H2 output
2021-01-19 14:09:55 +01:00
210 significant shell pairs computed in 0.000104 seconds
0
Computed Electron repulsion integrals Integrals in parallel in 3.351091 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 1.7952398192
------------------
Nuclear repulsion energy = 0.5570286428
------------------
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 = 1.114 seconds
Lowdin orthogonalization
************************************************
* Unrestricted Hartree-Fock calculation *
************************************************
----------------------------------------------------------
| # | E(UHF) | Ex(UHF) | Conv |
----------------------------------------------------------
| 1 | -0.8334484204 | -0.7386537652 | 1.000000 |
| 2 | -0.8587363829 | -0.6803313667 | 0.015479 |
| 3 | -0.8615036486 | -0.6610620633 | 0.005282 |
| 4 | -0.8619517549 | -0.6543546130 | 0.002957 |
| 5 | -0.8620509497 | -0.6518611701 | 0.001647 |
| 6 | -0.8620767623 | -0.6508748807 | 0.000916 |
| 7 | -0.8620839743 | -0.6504644763 | 0.000509 |
| 8 | -0.8620860597 | -0.6502871741 | 0.000283 |
| 9 | -0.8620866749 | -0.6502085564 | 0.000157 |
| 10 | -0.8620868588 | -0.6501730883 | 0.000087 |
| 11 | -0.8620869142 | -0.6501569071 | 0.000049 |
| 12 | -0.8620869311 | -0.6501494723 | 0.000027 |
| 13 | -0.8620869362 | -0.6501460409 | 0.000015 |
| 14 | -0.8620869378 | -0.6501444528 | 0.000008 |
| 15 | -0.8620869383 | -0.6501437165 | 0.000005 |
| 16 | -0.8620869384 | -0.6501433748 | 0.000003 |
| 17 | -0.8620869385 | -0.6501432160 | 0.000001 |
| 18 | -0.8620869385 | -0.6501431423 | 0.000001 |
| 19 | -0.8620869385 | -0.6501431080 | 0.000000 |
| 20 | -0.8620869385 | -0.6501430921 | 0.000000 |
| 21 | -0.8620869385 | -0.6501430847 | 0.000000 |
| 22 | -0.8620869385 | -0.6501430813 | 0.000000 |
----------------------------------------------------------
-------------------------------------------------
Summary
-------------------------------------------------
One-electron energy: -1.7824866148 au
One-electron a energy: -1.7824866148 au
One-electron b energy: 0.0000000000 au
Kinetic energy: 1.1682862791 au
Kinetic a energy: 1.1682862791 au
Kinetic b energy: 0.0000000000 au
Potential energy: -2.9507728939 au
Potential a energy: -2.9507728939 au
Potential b energy: 0.0000000000 au
-------------------------------------------------
Two-electron energy: 0.3633710335 au
Two-electron aa energy: 0.3633710335 au
Two-electron ab energy: 0.0000000000 au
Two-electron bb energy: 0.0000000000 au
Hartree energy: 1.0135141148 au
Hartree aa energy: 1.0135141148 au
Hartree ab energy: 0.0000000000 au
Hartree bb energy: 0.0000000000 au
Exchange energy: -0.6501430813 au
Exchange a energy: -0.6501430813 au
Exchange b energy: 0.0000000000 au
-------------------------------------------------
Electronic energy: -1.4191155813 au
Nuclear repulsion: 0.5570286428 au
UHF energy: -0.8620869385 au
-------------------------------------------------
UHF HOMO a energy: -7.382682 eV
UHF LUMO a energy: 4.849303 eV
UHF HOMOa-LUMOa gap: 12.231985 eV
-------------------------------------------------
UHF HOMO b energy: 0.000000 eV
UHF LUMO b energy: -1.864513 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 0.000000 0.000000
-------------------------------------------------
-----------------------------------------
UHF spin-up orbital coefficients
-----------------------------------------
1 2 3 4 5
1 0.83236129 -0.67025981 0.04674374 -0.13930611 -0.00000033
2 -0.00177751 -0.03452739 0.15378317 0.40221269 0.00000038
3 -0.13746648 -0.09778045 -1.44531316 -1.68226752 -0.00000147
4 -0.17853406 -0.70528078 1.08043773 3.24572172 0.00000239
5 0.00000001 -0.00000012 -0.00000000 -0.00000030 0.37583636
6 -0.00000001 0.00000006 0.00000000 0.00000015 -0.21240672
7 -0.00584095 0.00710478 -0.00191159 0.06251440 0.00000006
8 -0.00000003 0.00000040 0.00000002 0.00000104 -1.33200979
9 0.00000002 -0.00000020 -0.00000001 -0.00000052 0.75279523
10 0.05072673 -0.00761335 -0.02630008 -0.07587677 -0.00000007
11 0.00000008 -0.00000028 0.00000000 -0.00000058 0.71452720
12 -0.00000004 0.00000014 -0.00000000 0.00000029 -0.40382036
13 -0.01075818 0.01282768 -0.02272152 0.50039844 0.00000050
14 0.00052873 -0.00062844 0.01334194 0.01192521 0.00000001
15 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000
16 -0.00000000 -0.00000000 0.00000000 -0.00000000 0.00209375
17 0.00052873 -0.00062844 0.01334194 0.01192521 0.00000001
18 0.00000000 0.00000000 0.00000000 0.00000000 -0.00118330
19 0.00303414 -0.00084601 0.01394364 0.03126606 0.00000003
20 0.00431817 -0.00786247 0.17528318 0.19543905 0.00000018
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
22 0.00000000 -0.00000001 -0.00000000 -0.00000001 0.00381742
23 0.00431817 -0.00786247 0.17528318 0.19543905 0.00000018
24 -0.00000000 0.00000000 0.00000000 0.00000000 -0.00215744
25 0.00725874 -0.01923065 0.15446733 0.40241139 0.00000036
26 0.00000002 -0.00000017 -0.00000001 -0.00000043 0.54484353
27 -0.00000000 0.00000004 0.00000000 0.00000010 -0.13770707
28 -0.00677568 0.00196435 0.00078148 0.03698377 0.00000004
29 0.00000001 -0.00000007 -0.00000000 -0.00000019 0.24366143
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
31 0.00000001 -0.00000007 -0.00000000 -0.00000019 0.24465646
32 -0.00000001 0.00000008 0.00000000 0.00000021 -0.30792237
33 -0.00677568 0.00196435 0.00078148 0.03698377 0.00000004
34 -0.00000000 0.00000004 0.00000000 0.00000010 -0.13826941
35 -0.01403898 0.00141670 0.00490115 0.13969629 0.00000013
36 0.83236129 0.67025981 0.04674374 0.13930611 0.00000033
37 -0.00177751 0.03452739 0.15378317 -0.40221269 -0.00000038
38 -0.13746648 0.09778045 -1.44531316 1.68226752 0.00000147
39 -0.17853406 0.70528078 1.08043773 -3.24572172 -0.00000239
40 -0.00000001 -0.00000012 0.00000000 -0.00000030 0.37583636
41 0.00000001 0.00000006 -0.00000000 0.00000015 -0.21240672
42 0.00584095 0.00710478 0.00191159 0.06251440 0.00000006
43 0.00000003 0.00000040 -0.00000002 0.00000104 -1.33200979
44 -0.00000002 -0.00000020 0.00000001 -0.00000052 0.75279523
45 -0.05072673 -0.00761335 0.02630008 -0.07587677 -0.00000007
46 -0.00000008 -0.00000028 -0.00000000 -0.00000058 0.71452720
47 0.00000004 0.00000014 0.00000000 0.00000029 -0.40382036
48 0.01075818 0.01282768 0.02272152 0.50039844 0.00000050
49 0.00052873 0.00062844 0.01334194 -0.01192521 -0.00000001
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
51 -0.00000000 0.00000000 0.00000000 0.00000000 -0.00209375
52 0.00052873 0.00062844 0.01334194 -0.01192521 -0.00000001
53 0.00000000 -0.00000000 0.00000000 -0.00000000 0.00118330
54 0.00303414 0.00084601 0.01394364 -0.03126606 -0.00000003
55 0.00431817 0.00786247 0.17528318 -0.19543905 -0.00000018
56 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000
57 0.00000000 0.00000001 -0.00000000 0.00000001 -0.00381742
58 0.00431817 0.00786247 0.17528318 -0.19543905 -0.00000018
59 -0.00000000 -0.00000000 0.00000000 -0.00000000 0.00215744
60 0.00725874 0.01923065 0.15446733 -0.40241139 -0.00000036
61 -0.00000002 -0.00000017 0.00000001 -0.00000043 0.54484353
62 0.00000000 0.00000004 -0.00000000 0.00000010 -0.13770707
63 0.00677568 0.00196435 -0.00078148 0.03698377 0.00000004
64 -0.00000001 -0.00000007 0.00000000 -0.00000019 0.24366143
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
66 -0.00000001 -0.00000007 0.00000000 -0.00000019 0.24465646
67 0.00000001 0.00000008 -0.00000000 0.00000021 -0.30792237
68 0.00677568 0.00196435 -0.00078148 0.03698377 0.00000004
69 0.00000000 0.00000004 -0.00000000 0.00000010 -0.13826941
70 0.01403898 0.00141670 -0.00490115 0.13969629 0.00000013
6 7 8 9 10
1 -0.00000002 -0.20723648 -0.00000001 0.00000001 1.81110701
2 0.00000002 -0.03601224 -0.00000001 0.00000001 0.94338004
3 -0.00000007 1.13529580 -0.00000020 0.00000019 -4.22817184
4 0.00000012 -0.44395050 0.00000009 -0.00000009 0.33598352
5 0.21240672 0.00000015 0.20414534 -0.57163862 -0.00000000
6 0.37583636 -0.00000008 -0.57163862 -0.20414534 0.00000000
7 0.00000000 -0.57641209 0.00000013 -0.00000013 -0.20924005
8 -0.75279523 -0.00000054 -0.74603087 2.08900217 0.00000000
9 -1.33200979 0.00000027 2.08900217 0.74603087 -0.00000000
10 -0.00000000 2.09247350 -0.00000049 0.00000047 0.79750156
11 0.40382036 0.00000046 0.58548630 -1.63945248 0.00000003
12 0.71452720 -0.00000023 -1.63945248 -0.58548630 -0.00000001
13 0.00000002 -1.38376402 0.00000032 -0.00000030 -0.39340497
14 0.00000000 -0.01113166 0.00000000 -0.00000000 0.03328517
15 0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000
16 0.00118330 -0.00000000 -0.00252260 0.00706366 -0.00000000
17 0.00000000 -0.01113166 0.00000000 -0.00000000 0.03328517
18 0.00209375 0.00000000 0.00706366 0.00252260 0.00000000
19 0.00000000 0.01633783 -0.00000001 0.00000000 0.05307730
20 0.00000001 -0.02774659 -0.00000000 -0.00000000 0.69637484
21 -0.00000000 0.00000000 -0.00000001 0.00000000 0.00000000
22 0.00215744 0.00000003 0.02271839 -0.06361503 0.00000001
23 0.00000001 -0.02774659 -0.00000000 0.00000001 0.69637484
24 0.00381742 -0.00000001 -0.06361503 -0.02271839 -0.00000000
25 0.00000002 -0.11342053 0.00000002 -0.00000002 0.59931902
26 0.30792237 0.00000022 0.29398103 -0.82319250 -0.00000000
27 0.24366143 -0.00000005 -0.36814288 -0.13147231 0.00000000
28 0.00000000 -0.37779743 0.00000009 -0.00000008 -0.14145668
29 0.13770707 0.00000010 0.13147231 -0.36814288 -0.00000000
30 0.00000000 0.00000000 -0.00000000 0.00000000 0.00000000
31 0.13826941 0.00000010 0.13782855 -0.38594131 -0.00000000
32 0.54484353 -0.00000011 -0.82319250 -0.29398103 0.00000000
33 0.00000000 -0.37779743 0.00000009 -0.00000008 -0.14145668
34 0.24465646 -0.00000005 -0.38594131 -0.13782855 0.00000000
35 0.00000001 -0.84836941 0.00000020 -0.00000019 -0.30639082
36 0.00000002 -0.20723648 -0.00000001 0.00000001 1.81110701
37 -0.00000002 -0.03601224 -0.00000001 0.00000001 0.94338004
38 0.00000007 1.13529580 -0.00000020 0.00000019 -4.22817184
39 -0.00000012 -0.44395050 0.00000009 -0.00000009 0.33598352
40 0.21240672 -0.00000015 -0.20414534 0.57163862 0.00000000
41 0.37583636 0.00000008 0.57163862 0.20414534 -0.00000000
42 0.00000000 0.57641209 -0.00000013 0.00000013 0.20924005
43 -0.75279523 0.00000054 0.74603087 -2.08900217 -0.00000000
44 -1.33200979 -0.00000027 -2.08900217 -0.74603087 0.00000000
45 -0.00000000 -2.09247350 0.00000049 -0.00000047 -0.79750156
46 0.40382036 -0.00000046 -0.58548630 1.63945248 -0.00000003
47 0.71452720 0.00000023 1.63945248 0.58548630 0.00000001
48 0.00000002 1.38376402 -0.00000032 0.00000030 0.39340497
49 -0.00000000 -0.01113166 0.00000000 -0.00000000 0.03328517
50 -0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000
51 -0.00118330 -0.00000000 -0.00252260 0.00706366 -0.00000000
52 -0.00000000 -0.01113166 0.00000000 -0.00000000 0.03328517
53 -0.00209375 0.00000000 0.00706366 0.00252260 0.00000000
54 -0.00000000 0.01633783 -0.00000001 0.00000000 0.05307730
55 -0.00000001 -0.02774659 -0.00000000 -0.00000000 0.69637484
56 0.00000000 0.00000000 -0.00000001 0.00000000 0.00000000
57 -0.00215744 0.00000003 0.02271839 -0.06361503 0.00000001
58 -0.00000001 -0.02774659 -0.00000000 0.00000001 0.69637484
59 -0.00381742 -0.00000001 -0.06361503 -0.02271839 -0.00000000
60 -0.00000002 -0.11342053 0.00000002 -0.00000002 0.59931902
61 0.30792237 -0.00000022 -0.29398103 0.82319250 0.00000000
62 0.24366143 0.00000005 0.36814288 0.13147231 -0.00000000
63 0.00000000 0.37779743 -0.00000009 0.00000008 0.14145668
64 0.13770707 -0.00000010 -0.13147231 0.36814288 0.00000000
65 0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000
66 0.13826941 -0.00000010 -0.13782855 0.38594131 0.00000000
67 0.54484353 0.00000011 0.82319250 0.29398103 -0.00000000
68 0.00000000 0.37779743 -0.00000009 0.00000008 0.14145668
69 0.24465646 0.00000005 0.38594131 0.13782855 -0.00000000
70 0.00000001 0.84836941 -0.00000020 0.00000019 0.30639082
11 12 13 14 15
1 0.41020553 -1.85178212 0.00000005 -0.00000002 0.00000000
2 0.79449986 -1.48362913 0.00000004 -0.00000002 0.00000000
3 8.37596410 9.81245613 0.00000007 -0.00000003 0.00000000
4 1.18583211 -1.30652731 0.00000003 -0.00000001 0.00000000
5 -0.00000004 0.00000003 1.38845315 0.12408842 -0.00000001
6 0.00000002 -0.00000001 -0.12408842 1.38845315 -0.00000000
7 0.25081214 -0.04125329 0.00000001 -0.00000001 0.00000000
8 0.00000015 -0.00000010 -5.25796675 -0.46991344 0.00000002
9 -0.00000008 0.00000005 0.46991344 -5.25796675 0.00000001
10 -0.36034678 0.00765527 -0.00000003 0.00000001 0.00000000
11 -0.00000004 0.00000003 0.98247345 0.08780532 0.00000001
12 0.00000002 -0.00000002 -0.08780532 0.98247345 0.00000000
13 5.97663403 2.24372580 0.00000011 -0.00000004 0.00000000
14 0.01065879 -0.02287255 0.00000000 0.00000000 0.08175383
15 0.00000000 0.00000000 -0.00000000 0.00000000 0.00029352
16 0.00000000 -0.00000000 0.01164146 0.00104042 0.00000000
17 0.01065879 -0.02287255 0.00000000 -0.00000000 -0.08175383
18 0.00000000 0.00000000 -0.00104042 0.01164146 0.00000000
19 0.03723491 -0.07005880 0.00000000 -0.00000000 0.00000000
20 -0.05030949 -0.81032286 0.00000002 -0.00000001 -0.56934602
21 0.00000000 0.00000000 -0.00000000 0.00000000 -0.00204410
22 0.00000000 -0.00000000 -0.07810223 -0.00698013 0.00000000
23 -0.05030949 -0.81032286 0.00000002 -0.00000001 0.56934602
24 -0.00000000 0.00000000 0.00698013 -0.07810223 0.00000000
25 1.11417078 -0.79926405 0.00000005 -0.00000002 0.00000000
26 -0.00000006 0.00000004 2.05790180 0.18391819 -0.00000001
27 0.00000001 -0.00000001 -0.08225071 0.92032166 -0.00000000
28 0.14677380 -0.03075755 0.00000001 -0.00000000 0.00959070
29 -0.00000003 0.00000002 0.92032166 0.08225071 -0.00000001
30 0.00000000 0.00000000 0.00000000 -0.00000000 0.00003443
31 -0.00000003 0.00000002 0.92379604 0.08256122 -0.00000001
32 0.00000003 -0.00000002 -0.18391819 2.05790180 -0.00000000
33 0.14677380 -0.03075755 0.00000001 -0.00000000 -0.00959070
34 0.00000001 -0.00000001 -0.08256122 0.92379604 -0.00000000
35 0.55667367 -0.12379385 0.00000003 -0.00000001 0.00000000
36 -0.41020553 1.85178212 -0.00000005 0.00000002 0.00000000
37 -0.79449986 1.48362913 -0.00000004 0.00000002 0.00000000
38 -8.37596410 -9.81245613 -0.00000007 0.00000003 0.00000000
39 -1.18583211 1.30652731 -0.00000003 0.00000001 0.00000000
40 -0.00000004 0.00000003 1.38845315 0.12408842 0.00000001
41 0.00000002 -0.00000001 -0.12408842 1.38845315 0.00000000
42 0.25081214 -0.04125329 0.00000001 -0.00000001 0.00000000
43 0.00000015 -0.00000010 -5.25796675 -0.46991344 -0.00000002
44 -0.00000008 0.00000005 0.46991344 -5.25796675 -0.00000001
45 -0.36034678 0.00765527 -0.00000003 0.00000001 0.00000000
46 -0.00000004 0.00000003 0.98247345 0.08780532 -0.00000001
47 0.00000002 -0.00000002 -0.08780532 0.98247345 -0.00000000
48 5.97663403 2.24372580 0.00000011 -0.00000004 0.00000000
49 -0.01065879 0.02287255 -0.00000000 0.00000000 0.08175383
50 0.00000000 0.00000000 0.00000000 -0.00000000 0.00029352
51 -0.00000000 0.00000000 -0.01164146 -0.00104042 0.00000000
52 -0.01065879 0.02287255 -0.00000000 0.00000000 -0.08175383
53 0.00000000 -0.00000000 0.00104042 -0.01164146 0.00000000
54 -0.03723491 0.07005880 -0.00000000 0.00000000 0.00000000
55 0.05030949 0.81032286 -0.00000002 0.00000001 -0.56934602
56 0.00000000 0.00000000 0.00000000 -0.00000000 -0.00204410
57 -0.00000000 0.00000000 0.07810223 0.00698013 0.00000000
58 0.05030949 0.81032286 -0.00000002 0.00000001 0.56934602
59 0.00000000 -0.00000000 -0.00698013 0.07810223 0.00000000
60 -1.11417078 0.79926405 -0.00000005 0.00000002 0.00000000
61 -0.00000006 0.00000004 2.05790180 0.18391819 0.00000001
62 0.00000001 -0.00000001 -0.08225071 0.92032166 0.00000000
63 0.14677380 -0.03075755 0.00000001 -0.00000000 -0.00959070
64 -0.00000003 0.00000002 0.92032166 0.08225071 0.00000001
65 0.00000000 0.00000000 0.00000000 -0.00000000 -0.00003443
66 -0.00000003 0.00000002 0.92379604 0.08256122 0.00000001
67 0.00000003 -0.00000002 -0.18391819 2.05790180 0.00000000
68 0.14677380 -0.03075755 0.00000001 -0.00000000 0.00959070
69 0.00000001 -0.00000001 -0.08256122 0.92379604 0.00000000
70 0.55667367 -0.12379385 0.00000003 -0.00000001 0.00000000
16 17 18 19 20
1 0.00000000 -0.49609021 0.00000000 0.00000000 0.00000001
2 0.00000000 -0.26796020 0.00000000 0.00000000 0.00000006
3 0.00000000 1.42417136 -0.00000000 -0.00000001 0.00000015
4 0.00000000 -0.19365981 -0.00000000 -0.00000000 0.00000007
5 0.00000000 -0.00000005 -0.20611479 1.62419154 0.55749738
6 -0.00000001 0.00000002 -1.62419154 -0.20611479 -0.05878128
7 0.00000000 -1.43713607 -0.00000002 -0.00000005 0.00000005
8 -0.00000001 0.00000019 0.79056040 -6.22964283 -2.14002345
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-----------------------------------------
UHF spin-down orbital coefficients
-----------------------------------------
1 2 3 4 5
1 0.64282048 0.40246866 0.02647895 -0.00000005 -0.00000011
2 -0.03321519 0.18421242 -0.22925629 0.00000024 0.00000055
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6 7 8 9 10
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11 12 13 14 15
1 -1.89916145 -1.95569421 0.00000004 0.00000018 0.00000000
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10 -0.72283865 0.07804112 0.00000000 0.00000001 0.00000000
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24 -0.00000000 0.00000001 -0.00000000 -0.00000006 0.36705451
25 1.90340249 -7.81746741 -0.02689983 -0.81967544 -0.00000001
26 -0.00000004 -0.00000004 0.00000005 -0.00000115 -1.65446194
27 0.00000001 0.00000001 -0.00000001 0.00000026 -1.71792846
28 -2.55629123 3.34022852 0.67870707 0.32982651 0.00000000
29 -0.00000002 -0.00000002 0.00000002 -0.00000051 -0.73989787
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
31 -0.00000001 -0.00000002 0.00000003 -0.00000035 -0.51738027
32 0.00000002 0.00000002 -0.00000003 0.00000058 -3.84140481
33 -2.55629123 3.34022852 0.67870707 0.32982651 0.00000000
34 0.00000000 0.00000001 -0.00000001 0.00000018 -1.20127698
35 -3.25885856 5.52571603 1.51769742 0.39011808 0.00000000
36 -0.04319263 0.31314776 -8.31810022 -10.13279302 -0.00000018
37 -1.80899908 8.33037517 2.00014418 2.49991603 0.00000004
38 0.25026410 3.62244545 8.08656068 6.64953050 0.00000012
39 -0.00754770 0.31977583 1.93046886 2.73354877 0.00000005
40 0.00000001 -0.00000001 0.00000000 0.00000037 0.55005473
41 -0.00000000 0.00000001 -0.00000000 -0.00000019 1.27714204
42 2.50639099 5.94402853 0.72076439 -0.33814191 -0.00000000
43 -0.00000007 0.00000007 -0.00000010 -0.00000214 -3.09137028
44 0.00000004 -0.00000004 0.00000005 0.00000107 -7.17768382
45 -8.51131767 -24.16338224 -3.03187777 1.09073796 0.00000001
46 0.00000001 -0.00000001 0.00000001 0.00000016 0.23285502
47 -0.00000000 0.00000000 -0.00000000 -0.00000008 0.54065335
48 0.02287972 -3.38872209 -1.05004791 -0.06655473 -0.00000000
49 0.20475853 0.12492374 0.62035117 0.51119956 0.00000001
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
51 0.00000001 -0.00000002 0.00000000 0.00000008 0.11259380
52 0.20475853 0.12492374 0.62035117 0.51119956 0.00000001
53 -0.00000000 0.00000001 -0.00000000 -0.00000004 0.26142539
54 -0.59004295 0.11901067 -0.33321241 0.26453938 0.00000000
55 -0.38796195 0.67449448 -0.81680611 -0.70089407 -0.00000001
56 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000
57 0.00000000 0.00000001 -0.00000000 0.00000012 0.15808740
58 -0.38796195 0.67449448 -0.81680611 -0.70089407 -0.00000001
59 -0.00000000 -0.00000001 0.00000000 -0.00000006 0.36705451
60 1.90340249 7.81746741 0.02689983 -0.81967544 -0.00000001
61 0.00000004 -0.00000004 0.00000005 0.00000115 1.65446194
62 -0.00000001 0.00000001 -0.00000001 -0.00000026 1.71792846
63 2.55629123 3.34022852 0.67870707 -0.32982651 -0.00000000
64 0.00000002 -0.00000002 0.00000002 0.00000051 0.73989787
65 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000
66 0.00000001 -0.00000002 0.00000003 0.00000035 0.51738027
67 -0.00000002 0.00000002 -0.00000003 -0.00000058 3.84140481
68 2.55629123 3.34022852 0.67870707 -0.32982651 -0.00000000
69 -0.00000000 0.00000001 -0.00000001 -0.00000018 1.20127698
70 3.25885856 5.52571603 1.51769742 -0.39011808 -0.00000000
61 62 63 64 65
1 -0.00000311 -0.00000015 -0.00000013 0.81860264 0.00000003
2 0.00000073 -0.00000018 -0.00000015 10.43526109 -0.00000002
3 0.00000203 0.00000006 0.00000005 1.25394912 -0.00000002
4 0.00000084 0.00000003 0.00000003 -0.17822699 -0.00000001
5 1.27714204 0.83429442 0.20309457 0.00000002 0.06210890
6 -0.55005473 0.20309457 -0.83429442 -0.00000001 0.07933775
7 0.00000005 0.00000014 0.00000012 -9.63871858 -0.00000001
8 -7.17768382 -5.86159546 -1.42690420 -0.00000010 -0.73793285
9 3.09137028 -1.42690420 5.86159546 0.00000005 -0.94263344
10 -0.00000015 -0.00000063 -0.00000053 41.40919201 -0.00000003
11 0.54065335 0.39981917 0.09732907 0.00000001 0.20950529
12 -0.23285502 0.09732907 -0.39981917 -0.00000000 0.26762150
13 0.00000001 -0.00000004 -0.00000004 1.60378923 0.00000001
14 0.00000016 0.00000001 0.00000002 -0.16704938 -0.00000000
15 0.00000000 0.00000000 0.00000001 0.00000000 -0.00000000
16 -0.26142539 -0.10127113 -0.02465271 -0.00000000 0.51984723
17 0.00000017 0.00000002 0.00000001 -0.16704938 0.00000000
18 0.11259380 -0.02465271 0.10127113 0.00000000 0.66405146
19 0.00000008 -0.00000001 -0.00000001 -0.32782439 -0.00000000
20 -0.00000021 -0.00000002 -0.00000002 1.06703325 0.00000000
21 -0.00000000 -0.00000000 -0.00000000 0.00000000 0.00000000
22 -0.36705451 0.05522956 0.01344468 0.00000000 0.44837272
23 -0.00000021 -0.00000003 -0.00000002 1.06703325 0.00000000
24 0.15808740 0.01344468 -0.05522956 -0.00000000 0.57275011
25 -0.00000022 -0.00000018 -0.00000015 8.90205550 0.00000002
26 3.84140481 3.32026418 0.80826098 0.00000005 0.44823180
27 -0.73989787 0.36146530 -1.48486728 -0.00000001 0.25606113
28 0.00000005 0.00000009 0.00000008 -7.07424964 0.00000000
29 1.71792846 1.48486728 0.36146530 0.00000002 0.20045535
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
31 1.20127698 1.49449086 0.36380799 0.00000002 1.03532169
32 -1.65446194 0.80826098 -3.32026418 -0.00000003 0.57257010
33 0.00000005 0.00000010 0.00000008 -7.07424964 0.00000000
34 -0.51738027 0.36380799 -1.49449086 -0.00000001 1.32251716
35 0.00000004 0.00000016 0.00000014 -13.68078682 0.00000003
36 -0.00000311 0.00000015 0.00000013 -0.81860264 0.00000003
37 0.00000073 0.00000018 0.00000015 -10.43526109 -0.00000002
38 0.00000203 -0.00000006 -0.00000005 -1.25394912 -0.00000002
39 0.00000084 -0.00000003 -0.00000003 0.17822699 -0.00000001
40 -1.27714204 0.83429442 0.20309457 0.00000002 -0.06210890
41 0.55005473 0.20309457 -0.83429442 -0.00000001 -0.07933775
42 -0.00000005 0.00000014 0.00000012 -9.63871858 0.00000001
43 7.17768382 -5.86159546 -1.42690420 -0.00000010 0.73793285
44 -3.09137028 -1.42690420 5.86159546 0.00000005 0.94263344
45 0.00000015 -0.00000063 -0.00000053 41.40919201 0.00000003
46 -0.54065335 0.39981917 0.09732907 0.00000001 -0.20950529
47 0.23285502 0.09732907 -0.39981917 -0.00000000 -0.26762150
48 -0.00000001 -0.00000004 -0.00000004 1.60378923 -0.00000001
49 0.00000016 -0.00000001 -0.00000002 0.16704938 -0.00000000
50 0.00000000 -0.00000000 -0.00000001 0.00000000 -0.00000000
51 -0.26142539 0.10127113 0.02465271 0.00000000 0.51984723
52 0.00000017 -0.00000002 -0.00000001 0.16704938 0.00000000
53 0.11259380 0.02465271 -0.10127113 -0.00000000 0.66405146
54 0.00000008 0.00000001 0.00000001 0.32782439 -0.00000000
55 -0.00000021 0.00000002 0.00000002 -1.06703325 0.00000000
56 -0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 -0.36705451 -0.05522956 -0.01344468 -0.00000000 0.44837272
58 -0.00000021 0.00000003 0.00000002 -1.06703325 0.00000000
59 0.15808740 -0.01344468 0.05522956 0.00000000 0.57275011
60 -0.00000022 0.00000018 0.00000015 -8.90205550 0.00000002
61 -3.84140481 3.32026418 0.80826098 0.00000005 -0.44823180
62 0.73989787 0.36146530 -1.48486728 -0.00000001 -0.25606113
63 -0.00000005 0.00000009 0.00000008 -7.07424964 -0.00000000
64 -1.71792846 1.48486728 0.36146530 0.00000002 -0.20045535
65 -0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000
66 -1.20127698 1.49449086 0.36380799 0.00000002 -1.03532169
67 1.65446194 0.80826098 -3.32026418 -0.00000003 -0.57257010
68 -0.00000005 0.00000010 0.00000008 -7.07424964 -0.00000000
69 0.51738027 0.36380799 -1.49449086 -0.00000001 -1.32251716
70 -0.00000004 0.00000016 0.00000014 -13.68078682 -0.00000003
66 67 68 69 70
1 -0.00000014 0.91196651 1.52157199 54.72031427 -60.55685053
2 0.00000011 -1.30208880 2.94661160 -26.57370544 29.12054739
3 0.00000012 -0.93785231 0.58239038 -31.72814087 39.52162664
4 0.00000003 -0.16884733 0.00316364 -15.55967283 16.77421348
5 -0.07933775 -0.00000001 0.00000000 -0.00000000 0.00000000
6 0.06210890 0.00000000 -0.00000000 0.00000000 -0.00000000
7 0.00000004 -0.68530505 -1.59172506 0.39540457 1.70138119
8 0.94263344 0.00000007 -0.00000001 0.00000001 -0.00000001
9 -0.73793285 -0.00000003 0.00000000 -0.00000001 0.00000000
10 0.00000013 -1.81106637 10.06452394 -0.69731715 -4.72167766
11 -0.26762150 -0.00000002 0.00000000 -0.00000000 0.00000000
12 0.20950529 0.00000001 -0.00000000 0.00000000 -0.00000000
13 -0.00000003 0.48593295 1.95183946 0.03690478 2.20942739
14 -0.00000000 0.05506987 0.31247189 3.53252504 -3.85218168
15 -0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
16 -0.66405146 -0.00000005 -0.00000000 -0.00000000 0.00000000
17 -0.00000000 0.05506987 0.31247189 3.53252504 -3.85218168
18 0.51984723 0.00000002 0.00000000 0.00000000 0.00000000
19 0.00000000 -0.15593218 2.34730381 3.60537326 -3.03214171
20 -0.00000001 0.04587902 0.65699856 3.19398586 -3.94383515
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
22 -0.57275011 -0.00000004 0.00000000 0.00000000 0.00000000
23 -0.00000001 0.04587902 0.65699856 3.19398586 -3.94383515
24 0.44837272 0.00000002 -0.00000000 -0.00000000 0.00000000
25 -0.00000008 1.22561253 4.52797553 3.08315560 -3.02753094
26 -0.57257010 -0.00000004 0.00000000 -0.00000001 0.00000000
27 0.20045535 0.00000001 -0.00000000 0.00000000 -0.00000000
28 -0.00000002 0.17308854 -1.30784422 0.20669514 1.02700383
29 -0.25606113 -0.00000002 0.00000000 -0.00000000 0.00000000
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
31 -1.32251716 -0.00000009 0.00000000 -0.00000000 0.00000000
32 0.44823180 0.00000002 -0.00000000 0.00000000 -0.00000000
33 -0.00000002 0.17308854 -1.30784422 0.20669514 1.02700383
34 1.03532169 0.00000005 -0.00000000 0.00000000 -0.00000000
35 -0.00000013 2.09208389 -0.45522714 0.11351937 3.18526243
36 -0.00000014 0.91196651 -1.52157199 54.72031427 60.55685053
37 0.00000011 -1.30208880 -2.94661160 -26.57370544 -29.12054739
38 0.00000012 -0.93785231 -0.58239038 -31.72814087 -39.52162664
39 0.00000003 -0.16884733 -0.00316364 -15.55967283 -16.77421348
40 0.07933775 0.00000001 0.00000000 0.00000000 0.00000000
41 -0.06210890 -0.00000000 -0.00000000 -0.00000000 -0.00000000
42 -0.00000004 0.68530505 -1.59172506 -0.39540457 1.70138119
43 -0.94263344 -0.00000007 -0.00000001 -0.00000001 -0.00000001
44 0.73793285 0.00000003 0.00000000 0.00000001 0.00000000
45 -0.00000013 1.81106637 10.06452394 0.69731715 -4.72167766
46 0.26762150 0.00000002 0.00000000 0.00000000 0.00000000
47 -0.20950529 -0.00000001 -0.00000000 -0.00000000 -0.00000000
48 0.00000003 -0.48593295 1.95183946 -0.03690478 2.20942739
49 -0.00000000 0.05506987 -0.31247189 3.53252504 3.85218168
50 -0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
51 -0.66405146 -0.00000005 0.00000000 -0.00000000 0.00000000
52 -0.00000000 0.05506987 -0.31247189 3.53252504 3.85218168
53 0.51984723 0.00000002 -0.00000000 0.00000000 0.00000000
54 0.00000000 -0.15593218 -2.34730381 3.60537326 3.03214171
55 -0.00000001 0.04587902 -0.65699856 3.19398586 3.94383515
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 -0.57275011 -0.00000004 -0.00000000 0.00000000 0.00000000
58 -0.00000001 0.04587902 -0.65699856 3.19398586 3.94383515
59 0.44837272 0.00000002 0.00000000 -0.00000000 0.00000000
60 -0.00000008 1.22561253 -4.52797553 3.08315560 3.02753094
61 0.57257010 0.00000004 0.00000000 0.00000001 0.00000000
62 -0.20045535 -0.00000001 -0.00000000 -0.00000000 -0.00000000
63 0.00000002 -0.17308854 -1.30784422 -0.20669514 1.02700383
64 0.25606113 0.00000002 0.00000000 0.00000000 0.00000000
65 -0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
66 1.32251716 0.00000009 0.00000000 0.00000000 0.00000000
67 -0.44823180 -0.00000002 -0.00000000 -0.00000000 -0.00000000
68 0.00000002 -0.17308854 -1.30784422 -0.20669514 1.02700383
69 -1.03532169 -0.00000005 -0.00000000 -0.00000000 -0.00000000
70 0.00000013 -2.09208389 -0.45522714 -0.11351937 3.18526243
---------------------------------------
UHF spin-up orbital energies
---------------------------------------
1
1 -0.78443597
2 -0.27130857
3 0.17820860
4 0.30513429
5 0.37556795
6 0.37556795
7 0.63639881
8 0.67282634
9 0.67282634
10 1.00291040
11 1.00490676
12 1.19237827
13 1.59733379
14 1.59733379
15 1.82316339
16 1.82316339
17 1.85381154
18 2.04667954
19 2.04667954
20 2.25740132
21 2.25740132
22 2.38218795
23 2.38218795
24 2.44270736
25 2.85095840
26 3.10476494
27 3.10476494
28 3.12958560
29 3.27456942
30 4.21746983
31 4.24289207
32 4.24289207
33 4.61348315
34 4.61348315
35 4.63598305
36 5.65909976
37 5.65909976
38 5.67820007
39 5.67820007
40 6.35363649
41 6.35363649
42 6.44462381
43 6.57813430
44 6.57813430
45 7.53014756
46 7.53014756
47 7.71744101
48 7.78639966
49 7.78639966
50 7.95652344
51 7.95652344
52 8.24667732
53 8.24667732
54 8.33026195
55 8.33026195
56 8.71145523
57 8.96412487
58 9.36401316
59 9.50322842
60 9.56270834
61 9.56270834
62 9.65180501
63 9.65180501
64 10.41145168
65 10.52976817
66 10.52976817
67 10.94521371
68 13.53949706
69 22.68257132
70 26.17952261
---------------------------------------
UHF spin-down orbital energies
---------------------------------------
1
1 -0.06851958
2 0.15847795
3 0.25137276
4 0.44965949
5 0.44965949
6 0.48194074
7 0.73276967
8 0.73592483
9 0.73592483
10 1.05514240
11 1.08114445
12 1.29653101
13 1.67356845
14 1.67356845
15 1.87052511
16 1.87052511
17 1.95510108
18 2.11750492
19 2.11750492
20 2.31574156
21 2.31574156
22 2.42484017
23 2.42484017
24 2.51031743
25 2.91291423
26 3.14065022
27 3.14065022
28 3.20051051
29 3.34090324
30 4.27383847
31 4.29398143
32 4.29398143
33 4.66384960
34 4.66384960
35 4.69555966
36 5.69887391
37 5.69887391
38 5.71182810
39 5.71182810
40 6.38512040
41 6.38512040
42 6.47691392
43 6.62631437
44 6.62631437
45 7.56048979
46 7.56048979
47 7.77290740
48 7.82286575
49 7.82286575
50 8.00356158
51 8.00356158
52 8.29297737
53 8.29297737
54 8.37186624
55 8.37186624
56 8.74500296
57 9.01700563
58 9.42297598
59 9.56954762
60 9.60736004
61 9.60736004
62 9.69896807
63 9.69896807
64 10.43459094
65 10.56797715
66 10.56797715
67 10.98998859
68 13.57923857
69 22.69734156
70 26.19665473
Total CPU time for UHF = 1.681 seconds
AO to MO transformation... Please be patient
Total CPU time for AO to MO transformation = 14.895 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 | 0.466645 | 12.698056 |
| 2 | 0.620770 | 16.892000 |
| 3 | 0.667904 | 18.174583 |
| 4 | 0.667904 | 18.174583 |
| 5 | 0.968369 | 26.350672 |
| 6 | 0.981549 | 26.709299 |
| 7 | 0.981549 | 26.709299 |
| 8 | 0.988374 | 26.895033 |
| 9 | 1.124524 | 30.599853 |
| 10 | 1.215174 | 33.066570 |
| 11 | 1.215174 | 33.066570 |
| 12 | 1.287866 | 35.044617 |
| 13 | 1.306794 | 35.559674 |
| 14 | 1.451318 | 39.492373 |
| 15 | 1.474165 | 40.114068 |
| 16 | 1.474165 | 40.114068 |
| 17 | 1.501192 | 40.849516 |
| 18 | 1.805321 | 49.125292 |
| 19 | 1.839816 | 50.063950 |
| 20 | 1.882736 | 51.231863 |
-------------------------------------------------------------
*** 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| -21.345590 -1.864513| 0.851048 -1.722526| 0.918862 0.955507| -20.563594 -3.510399|
| 2| -7.382682 4.312405| -0.105106 -0.549231| 0.964529 0.982169| -7.484060 3.772967|
| 3| 4.849303 6.840201| -0.187629 -0.888460| 0.992209 0.961695| 4.663135 5.985774|
| 4| 8.303127 12.235858| -0.247957 -0.899674| 0.987255 0.967207| 8.058330 11.365687|
| 5| 10.219725 12.235858| -0.583056 -0.899674| 0.979170 0.967207| 9.648813 11.365687|
| 6| 10.219725 13.114275| -0.583056 -1.599841| 0.979170 0.937942| 9.648813 11.613717|
| 7| 17.317294 19.939678| -0.520418 -0.918250| 0.979026 0.927748| 16.807790 19.087773|
| 8| 18.308537 20.025535| -0.511632 -0.643486| 0.968180 0.940955| 17.813186 19.420043|
| 9| 18.308537 20.025535| -0.511632 -0.643486| 0.968180 0.940955| 17.813186 19.420043|
| 10| 27.290582 28.711887| -0.900893 -1.168447| 0.929820 0.612790| 26.452913 27.995874|
| 11| 27.344906 29.419439| -0.815746 -1.284948| 0.830320 0.860306| 26.667575 28.313990|
| 12| 32.446265 35.280406| -0.837643 -1.416852| 0.813419 0.697512| 31.764910 34.292135|
| 13| 43.465666 45.540117| -1.041388 -1.203849| 0.874510 0.848630| 42.554962 44.518495|
| 14| 43.465666 45.540117| -1.041388 -1.203849| 0.874510 0.848630| 42.554962 44.518495|
| 15| 49.610803 50.899581| -0.481371 -0.525467| 0.877639 0.861055| 49.188333 50.447125|
| 16| 49.610803 50.899581| -0.481371 -0.525467| 0.877639 0.861055| 49.188333 50.447125|
| 17| 50.444781 53.201010| -1.333121 -1.734006| 0.859902 0.691236| 49.298428 52.002402|
| 18| 55.692987 57.620244| -1.439177 -1.676162| 0.754509 0.693479| 54.607115 56.457860|
| 19| 55.692987 57.620244| -1.439177 -1.676162| 0.754509 0.693479| 54.607115 56.457860|
| 20| 61.427019 63.014537| -0.929857 -1.014472| 0.881140 0.773211| 60.607684 62.230137|
| 21| 61.427019 63.014537| -0.929857 -1.014472| 0.881140 0.773211| 60.607684 62.230137|
| 22| 64.822636 65.983262| -0.923705 -0.927074| 0.902667 0.875949| 63.988838 65.171192|
| 23| 64.822636 65.983262| -0.923705 -0.927074| 0.902667 0.875949| 63.988838 65.171192|
| 24| 66.469453 68.309217| -1.658374 -1.721773| 0.720496 0.670897| 65.274601 67.154084|
| 25| 77.578530 79.264433| 7.328376 -0.377306| 0.045320 0.028673| 77.910655 79.253615|
| 26| 84.484957 85.461446| -2.196319 -1.935391| 0.683593 0.682711| 82.983570 84.140133|
| 27| 84.484957 85.461446| -2.196319 -1.935391| 0.683593 0.682711| 82.983570 84.140133|
| 28| 85.160362 87.090327| 1.283510 0.641509| 0.065693 0.143272| 85.244679 87.182237|
| 29| 89.105572 90.910608| -3.183570 -2.462786| 0.340841 0.322234| 88.020481 90.117014|
| 30| 114.763200 116.297068| -1.530606 -1.386392| 0.563772 0.642237| 113.900287 115.406676|
| 31| 115.454974 116.845186| 0.090500 -3.084638| 0.246064 0.112397| 115.477243 116.498481|
| 32| 115.454974 116.845186| 0.090500 -3.084638| 0.246064 0.112397| 115.477243 116.498481|
| 33| 125.539271 126.909812| -0.909036 -1.063193| 0.522548 0.779845| 125.064256 126.080686|
| 34| 125.539271 126.909812| -0.909036 -1.063193| 0.522548 0.779845| 125.064256 126.080686|
| 35| 126.151524 127.772687| -0.728424 -0.699277| 0.742221 0.503120| 125.610873 127.420866|
| 36| 153.991948 155.074258| -2.155199 -1.924570| 0.125313 0.169287| 153.721873 154.748453|
| 37| 153.991948 155.074258| -2.155199 -1.924570| 0.125313 0.169287| 153.721873 154.748453|
| 38| 154.511694 155.426759| -0.802451 -0.826864| 0.933265 0.930866| 153.762795 154.657060|
| 39| 154.511694 155.426759| -0.802451 -0.826864| 0.933265 0.930866| 153.762795 154.657060|
| 40| 172.891255 173.747976| -0.761353 -1.657079| 0.341706 0.388244| 172.631096 173.104625|
| 41| 172.891255 173.747976| -0.761353 -1.657079| 0.341706 0.388244| 172.631096 173.104625|
| 42| 175.367146 176.245805| 0.659257 1.192353| 0.421517 0.167617| 175.645035 176.445664|
| 43| 179.000152 180.311198| -2.295897 -2.177631| 0.582558 0.559218| 177.662659 179.093428|
| 44| 179.000152 180.311198| -2.295897 -2.177631| 0.582558 0.559218| 177.662659 179.093428|
| 45| 204.905752 205.731406| -1.340379 -1.237751| 0.681601 0.700284| 203.992148 204.864630|
| 46| 204.905752 205.731406| -1.340379 -1.237751| 0.681601 0.700284| 203.992148 204.864630|
| 47| 210.002266 211.511584| -1.858168 -1.652260| 0.610583 0.476899| 208.867701 210.723622|
| 48| 211.878727 212.871020| -1.065418 -0.993594| 0.780079 0.601193| 211.047617 212.273678|
| 49| 211.878727 212.871020| -1.065418 -0.993594| 0.780079 0.601193| 211.047617 212.273678|
| 50| 216.508031 217.788004| -2.484091 -2.623548| 0.728091 0.699274| 214.699387 215.953425|
| 51| 216.508031 217.788004| -2.484091 -2.623548| 0.728091 0.699274| 214.699387 215.953425|
| 52| 224.403520 225.663408| -2.048108 -2.222901| 0.487639 0.632811| 223.404782 224.256733|
| 53| 224.403520 225.663408| -2.048108 -2.222901| 0.487639 0.632811| 223.404782 224.256733|
| 54| 226.677973 227.810084| -3.138480 -2.819381| 0.233000 0.458053| 225.946706 226.518658|
| 55| 226.677973 227.810084| -3.138480 -2.819381| 0.233000 0.458053| 225.946706 226.518658|
| 56| 237.050771 237.963651| 0.630560 0.176397| 0.282902 0.466441| 237.229158 238.045930|
| 57| 243.926262 245.365221| -1.914554 -2.531131| 0.647560 0.263332| 242.686473 244.698693|
| 58| 254.807777 256.412237| -3.112338 -3.270697| 0.815305 0.786837| 252.270273 253.838731|
| 59| 258.596017 260.400654| -3.278122 -4.083770| 0.738487 0.380199| 256.175167 258.848009|
| 60| 260.214548 261.429583| -2.219071 -2.120604| 0.617160 0.445707| 258.845027 260.484414|
| 61| 260.214548 261.429583| -2.219071 -2.120604| 0.617160 0.445707| 258.845027 260.484414|
| 62| 262.638992 263.922364| -2.133416 -2.277837| 0.810178 0.776056| 260.910546 262.154636|
| 63| 262.638992 263.922364| -2.133416 -2.277837| 0.810178 0.776056| 260.910546 262.154636|
| 64| 283.310031 283.939682| -1.656067 -1.076748| 0.258905 0.494304| 282.881266 283.407442|
| 65| 286.529586 287.569306| -4.935915 -3.470421| 0.042928 0.071157| 286.317696 287.322362|
| 66| 286.529586 287.569306| -4.935915 -3.470421| 0.042928 0.071157| 286.317696 287.322362|
| 67| 297.834435 299.052822| -7.328584 -5.210873| 0.103327 0.142273| 297.077193 298.311453|
| 68| 368.428481 369.509903| -0.821461 -0.372003| 0.560984 0.450209| 367.967655 369.342423|
| 69| 617.224204 617.626123| -1.226080 -1.175369| 0.825481 0.931621| 616.212098 616.531125|
| 70| 712.381096 712.847284| -1.972598 -2.001550| 0.668296 0.659588| 711.062817 711.527087|
--------------------------------------------------------------------------------------------------------------------------------
UG0W0 HOMO energy: 0.000000 eV
UG0W0 LUMO energy: -3.510399 eV
UG0W0 HOMO-LUMO gap : -3.510399 eV
--------------------------------------------------------------------------------------------------------------------------------
RPA@UG0W0 total energy : -0.893513 au
RPA@UG0W0 correlation energy: -0.031426 au
GM@UG0W0 total energy : -0.921417 au
GM@UG0W0 correlation energy: -0.059330 au
--------------------------------------------------------------------------------------------------------------------------------
-------------------------------------------------------------
BSE@UGW calculation: spin-flip manifold
-------------------------------------------------------------
| State | Excitation energy (au) | Excitation energy (eV) |
-------------------------------------------------------------
| 1 | -0.265112 | -7.214072 |
| 2 | 0.024039 | 0.654136 |
| 3 | 0.167765 | 4.565117 |
| 4 | 0.214611 | 5.839870 |
| 5 | 0.347971 | 9.468765 |
| 6 | 0.347971 | 9.468765 |
| 7 | 0.381063 | 10.369260 |
| 8 | 0.538053 | 14.641158 |
| 9 | 0.634788 | 17.273471 |
| 10 | 0.634788 | 17.273471 |
| 11 | 0.652743 | 17.762045 |
| 12 | 0.668949 | 18.203021 |
| 13 | 0.795447 | 21.645210 |
| 14 | 0.795447 | 21.645210 |
| 15 | 0.826212 | 22.482386 |
| 16 | 0.960097 | 26.125565 |
| 17 | 0.975444 | 26.543191 |
| 18 | 1.118056 | 30.423862 |
| 19 | 1.119758 | 30.470169 |
| 20 | 1.119758 | 30.470169 |
-------------------------------------------------------------
-------------------------------------------------------------
Excitation n. 1: -7.214072 eV f = 0.0000 <S**2> = 0.0257
-------------------------------------------------------------
2A -> 1B = 0.977823
2A -> 3B = 0.167674
-------------------------------------------------------------
Excitation n. 2: 0.654136 eV f = 0.0000 <S**2> = 1.9961
-------------------------------------------------------------
1A -> 1B = 0.677721
1A -> 3B = 0.173533
2A -> 2B = -0.615289
2A -> 6B = -0.353163
-------------------------------------------------------------
Excitation n. 3: 4.565117 eV f = 0.0000 <S**2> = 0.1681
-------------------------------------------------------------
1A -> 1B = -0.633053
1A -> 3B = -0.189610
2A -> 2B = -0.744374
-------------------------------------------------------------
Excitation n. 4: 5.839870 eV f = 0.0000 <S**2> = 0.9816
-------------------------------------------------------------
2A -> 1B = -0.175256
2A -> 3B = 0.977103
-------------------------------------------------------------
Excitation n. 5: 9.468765 eV f = 0.0000 <S**2> = 1.0000
-------------------------------------------------------------
2A -> 4B = 0.914408
2A -> 5B = -0.395591
-------------------------------------------------------------
Excitation n. 6: 9.468765 eV f = 0.0000 <S**2> = 1.0000
-------------------------------------------------------------
2A -> 4B = -0.395591
2A -> 5B = -0.914408
-------------------------------------------------------------
Excitation n. 7: 10.369260 eV f = 0.0000 <S**2> = 0.8558
-------------------------------------------------------------
1A -> 1B = 0.273237
2A -> 2B = -0.250120
2A -> 6B = 0.922825
-------------------------------------------------------------
Excitation n. 8: 14.641158 eV f = 0.0000 <S**2> = 0.2623
-------------------------------------------------------------
1A -> 2B = 0.776133
1A -> 6B = 0.374770
2A -> 7B = 0.491811
-------------------------------------------------------------
Excitation n. 9: 17.273471 eV f = 0.0000 <S**2> = 1.0000
-------------------------------------------------------------
1A -> 4B = 0.138799
1A -> 5B = 0.333093
2A -> 9B = -0.930423
-------------------------------------------------------------
Excitation n. 10: 17.273471 eV f = 0.0000 <S**2> = 1.0000
-------------------------------------------------------------
1A -> 4B = 0.333093
1A -> 5B = -0.138799
2A -> 8B = 0.930423
-------------------------------------------------------------
Excitation n. 11: 17.762045 eV f = 0.0000 <S**2> = 0.7701
-------------------------------------------------------------
1A -> 2B = 0.477936
1A -> 6B = 0.132126
2A -> 7B = -0.862094
-------------------------------------------------------------
Excitation n. 12: 18.203021 eV f = 0.0000 <S**2> = 0.9995
-------------------------------------------------------------
1A -> 1B = -0.249450
1A -> 3B = 0.947644
1A -> 11B = -0.118383
2A -> 6B = 0.105661
-------------------------------------------------------------
Excitation n. 13: 21.645210 eV f = 0.0000 <S**2> = 1.0000
-------------------------------------------------------------
1A -> 4B = -0.352903
1A -> 5B = -0.859202
2A -> 9B = -0.362845
-------------------------------------------------------------
Excitation n. 14: 21.645210 eV f = 0.0000 <S**2> = 1.0000
-------------------------------------------------------------
1A -> 4B = -0.859202
1A -> 5B = 0.352903
2A -> 8B = 0.362845
-------------------------------------------------------------
Excitation n. 15: 22.482386 eV f = 0.0000 <S**2> = 0.9729
-------------------------------------------------------------
1A -> 2B = -0.404574
1A -> 6B = 0.887952
1A -> 12B = -0.126125
-------------------------------------------------------------
Excitation n. 16: 26.125565 eV f = 0.0000 <S**2> = 0.9941
-------------------------------------------------------------
1A -> 7B = 0.323689
2A -> 10B = -0.938210
-------------------------------------------------------------
Excitation n. 17: 26.543191 eV f = 0.0000 <S**2> = 0.9921
-------------------------------------------------------------
1A -> 6B = 0.124712
2A -> 11B = -0.985489
-------------------------------------------------------------
Excitation n. 18: 30.423862 eV f = 0.0000 <S**2> = 0.9950
-------------------------------------------------------------
1A -> 7B = 0.935998
2A -> 10B = 0.331224
-------------------------------------------------------------
Excitation n. 19: 30.470169 eV f = 0.0000 <S**2> = 1.0000
-------------------------------------------------------------
1A -> 8B = 0.993535
-------------------------------------------------------------
Excitation n. 20: 30.470169 eV f = 0.0000 <S**2> = 1.0000
-------------------------------------------------------------
1A -> 9B = -0.993535
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 = -0.8620869385
-------------------------------------------------------------------------------
Total CPU time for G0W0 = 0.470 seconds
Total CPU time for QuAcK = 18.162 seconds
Reference in New Issue Copy Permalink