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sfBSE/output/H2/SF-BSE/h2_sf_bse_9.out

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H2 output
2021-01-19 14:09:55 +01:00
210 significant shell pairs computed in 0.000103 seconds
0
Computed Electron repulsion integrals Integrals in parallel in 3.571162 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 1.7007535129
------------------
Nuclear repulsion energy = 0.5879746785
------------------
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 = 1.200 seconds
Lowdin orthogonalization
************************************************
* Unrestricted Hartree-Fock calculation *
************************************************
----------------------------------------------------------
| # | E(UHF) | Ex(UHF) | Conv |
----------------------------------------------------------
| 1 | -0.8151924949 | -0.7416059935 | 1.000000 |
| 2 | -0.8417842234 | -0.6795014201 | 0.015503 |
| 3 | -0.8447103767 | -0.6591238863 | 0.004527 |
| 4 | -0.8451993442 | -0.6520088168 | 0.002575 |
| 5 | -0.8453113428 | -0.6493269960 | 0.001459 |
| 6 | -0.8453412567 | -0.6482428076 | 0.000825 |
| 7 | -0.8453497998 | -0.6477798292 | 0.000466 |
| 8 | -0.8453523247 | -0.6475743553 | 0.000264 |
| 9 | -0.8453530872 | -0.6474808228 | 0.000149 |
| 10 | -0.8453533209 | -0.6474375603 | 0.000084 |
| 11 | -0.8453533934 | -0.6474173521 | 0.000048 |
| 12 | -0.8453534161 | -0.6474078564 | 0.000027 |
| 13 | -0.8453534232 | -0.6474033784 | 0.000015 |
| 14 | -0.8453534255 | -0.6474012621 | 0.000009 |
| 15 | -0.8453534262 | -0.6474002607 | 0.000005 |
| 16 | -0.8453534264 | -0.6473997865 | 0.000003 |
| 17 | -0.8453534265 | -0.6473995618 | 0.000002 |
| 18 | -0.8453534265 | -0.6473994554 | 0.000001 |
| 19 | -0.8453534265 | -0.6473994049 | 0.000000 |
| 20 | -0.8453534265 | -0.6473993810 | 0.000000 |
| 21 | -0.8453534265 | -0.6473993697 | 0.000000 |
| 22 | -0.8453534265 | -0.6473993643 | 0.000000 |
----------------------------------------------------------
-------------------------------------------------
Summary
-------------------------------------------------
One-electron energy: -1.7997359699 au
One-electron a energy: -1.7997359699 au
One-electron b energy: 0.0000000000 au
Kinetic energy: 1.1719634742 au
Kinetic a energy: 1.1719634742 au
Kinetic b energy: 0.0000000000 au
Potential energy: -2.9716994441 au
Potential a energy: -2.9716994441 au
Potential b energy: 0.0000000000 au
-------------------------------------------------
Two-electron energy: 0.3664078649 au
Two-electron aa energy: 0.3664078649 au
Two-electron ab energy: 0.0000000000 au
Two-electron bb energy: 0.0000000000 au
Hartree energy: 1.0138072291 au
Hartree aa energy: 1.0138072291 au
Hartree ab energy: 0.0000000000 au
Hartree bb energy: 0.0000000000 au
Exchange energy: -0.6473993643 au
Exchange a energy: -0.6473993643 au
Exchange b energy: 0.0000000000 au
-------------------------------------------------
Electronic energy: -1.4333281050 au
Nuclear repulsion: 0.5879746785 au
UHF energy: -0.8453534265 au
-------------------------------------------------
UHF HOMO a energy: -7.006242 eV
UHF LUMO a energy: 4.684962 eV
UHF HOMOa-LUMOa gap: 11.691204 eV
-------------------------------------------------
UHF HOMO b energy: 0.000000 eV
UHF LUMO b energy: -2.200550 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 -0.85474587 -0.64848990 0.02991605 -0.13460228 -0.00000049
2 0.00169456 -0.04737817 0.14902571 0.52350760 0.00000079
3 0.15595505 -0.10464280 -1.40002755 -1.66207408 -0.00000238
4 0.19081407 -0.81975348 1.07243944 3.37279940 0.00000415
5 0.00000001 0.00000013 0.00000000 0.00000037 -0.29607419
6 -0.00000001 -0.00000014 -0.00000000 -0.00000041 0.31105718
7 0.00506944 0.00985326 0.00392164 0.03142859 0.00000005
8 -0.00000003 -0.00000043 -0.00000001 -0.00000129 1.04731707
9 0.00000004 0.00000048 0.00000001 0.00000145 -1.10031709
10 -0.05162988 -0.02138737 -0.05326245 0.11408447 0.00000016
11 0.00000008 0.00000029 -0.00000001 0.00000071 -0.56031443
12 -0.00000009 -0.00000033 0.00000001 -0.00000080 0.58866944
13 0.01185497 0.00985811 -0.01601069 0.55363439 0.00000089
14 -0.00043966 -0.00070746 0.01261019 0.01223906 0.00000002
15 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000
16 -0.00000000 0.00000000 0.00000000 0.00000000 -0.00105252
17 -0.00043966 -0.00070746 0.01261019 0.01223906 0.00000002
18 0.00000000 -0.00000000 0.00000000 -0.00000000 0.00110578
19 -0.00329142 -0.00114712 0.01302593 0.03708824 0.00000005
20 -0.00473269 -0.01000731 0.17121845 0.20893170 0.00000031
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
22 0.00000000 0.00000001 0.00000000 0.00000001 -0.00446558
23 -0.00473269 -0.01000731 0.17121845 0.20893170 0.00000031
24 -0.00000000 -0.00000001 -0.00000000 -0.00000001 0.00469157
25 -0.00703089 -0.02583906 0.15430304 0.46426532 0.00000068
26 0.00000002 0.00000018 0.00000000 0.00000053 -0.42983431
27 -0.00000001 -0.00000009 -0.00000000 -0.00000027 0.20195553
28 0.00672569 0.00347624 0.00461702 0.01622792 0.00000003
29 0.00000001 0.00000008 0.00000000 0.00000024 -0.19222775
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
31 0.00000001 0.00000008 0.00000000 0.00000024 -0.19221770
32 -0.00000002 -0.00000020 -0.00000000 -0.00000060 0.45158630
33 0.00672569 0.00347624 0.00461702 0.01622792 0.00000003
34 -0.00000001 -0.00000009 -0.00000000 -0.00000027 0.20194497
35 0.01411878 0.00452554 0.01767243 0.09628890 0.00000015
36 -0.85474587 0.64848990 0.02991605 0.13460228 0.00000049
37 0.00169456 0.04737817 0.14902571 -0.52350760 -0.00000079
38 0.15595505 0.10464280 -1.40002755 1.66207408 0.00000238
39 0.19081407 0.81975348 1.07243944 -3.37279940 -0.00000415
40 -0.00000001 0.00000013 -0.00000000 0.00000037 -0.29607419
41 0.00000001 -0.00000014 0.00000000 -0.00000041 0.31105718
42 -0.00506944 0.00985326 -0.00392164 0.03142859 0.00000005
43 0.00000003 -0.00000043 0.00000001 -0.00000129 1.04731707
44 -0.00000004 0.00000048 -0.00000001 0.00000145 -1.10031709
45 0.05162988 -0.02138737 0.05326245 0.11408447 0.00000016
46 -0.00000008 0.00000029 0.00000001 0.00000071 -0.56031443
47 0.00000009 -0.00000033 -0.00000001 -0.00000080 0.58866944
48 -0.01185497 0.00985811 0.01601069 0.55363439 0.00000089
49 -0.00043966 0.00070746 0.01261019 -0.01223906 -0.00000002
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
51 -0.00000000 -0.00000000 0.00000000 -0.00000000 0.00105252
52 -0.00043966 0.00070746 0.01261019 -0.01223906 -0.00000002
53 0.00000000 0.00000000 0.00000000 0.00000000 -0.00110578
54 -0.00329142 0.00114712 0.01302593 -0.03708824 -0.00000005
55 -0.00473269 0.01000731 0.17121845 -0.20893170 -0.00000031
56 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000
57 0.00000000 -0.00000001 0.00000000 -0.00000001 0.00446558
58 -0.00473269 0.01000731 0.17121845 -0.20893170 -0.00000031
59 -0.00000000 0.00000001 -0.00000000 0.00000001 -0.00469157
60 -0.00703089 0.02583906 0.15430304 -0.46426532 -0.00000068
61 -0.00000002 0.00000018 -0.00000000 0.00000053 -0.42983431
62 0.00000001 -0.00000009 0.00000000 -0.00000027 0.20195553
63 -0.00672569 0.00347624 -0.00461702 0.01622792 0.00000003
64 -0.00000001 0.00000008 -0.00000000 0.00000024 -0.19222775
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
66 -0.00000001 0.00000008 -0.00000000 0.00000024 -0.19221770
67 0.00000002 -0.00000020 0.00000000 -0.00000060 0.45158630
68 -0.00672569 0.00347624 -0.00461702 0.01622792 0.00000003
69 0.00000001 -0.00000009 0.00000000 -0.00000027 0.20194497
70 -0.01411878 0.00452554 -0.01767243 0.09628890 0.00000015
6 7 8 9 10
1 -0.00000002 0.23488705 0.00000000 -0.00000000 -1.77075950
2 0.00000003 0.01038096 0.00000002 -0.00000002 -0.94214659
3 -0.00000008 -1.17683191 0.00000031 -0.00000029 4.16785732
4 0.00000014 0.45056016 -0.00000015 0.00000014 -0.33865756
5 0.31105718 0.00000018 0.60301666 0.05739381 0.00000000
6 0.29607419 -0.00000020 -0.05739381 0.60301666 -0.00000000
7 0.00000000 0.55166882 -0.00000020 0.00000019 0.18491582
8 -1.10031709 -0.00000063 -2.19607750 -0.20901785 -0.00000001
9 -1.04731707 0.00000071 0.20901785 -2.19607750 0.00000001
10 0.00000001 -2.03661079 0.00000075 -0.00000070 -0.70714723
11 0.58866944 0.00000056 1.80707944 0.17199387 0.00000004
12 0.56031443 -0.00000063 -0.17199387 1.80707944 -0.00000004
13 0.00000003 1.43552925 -0.00000052 0.00000049 0.41938782
14 0.00000000 0.01314936 -0.00000000 0.00000001 -0.03011688
15 0.00000000 0.00000000 -0.00000000 0.00000000 0.00000000
16 0.00110578 -0.00000000 -0.00534250 -0.00050849 -0.00000000
17 0.00000000 0.01314936 -0.00000001 0.00000000 -0.03011688
18 0.00105252 0.00000000 0.00050849 -0.00534250 0.00000000
19 0.00000000 -0.01723408 0.00000001 -0.00000001 -0.05127863
20 0.00000001 0.02542246 0.00000000 -0.00000001 -0.68952927
21 0.00000000 0.00000000 0.00000001 -0.00000001 0.00000000
22 0.00469157 0.00000004 0.08891409 0.00846265 0.00000001
23 0.00000001 0.02542246 0.00000001 -0.00000000 -0.68952927
24 0.00446558 -0.00000004 -0.00846265 0.08891409 -0.00000001
25 0.00000002 0.13845531 -0.00000005 0.00000004 -0.59152924
26 0.45158630 0.00000025 0.86592961 0.08241729 -0.00000000
27 0.19222775 -0.00000013 -0.03685813 0.38725549 0.00000000
28 0.00000000 0.36160477 -0.00000013 0.00000012 0.12689609
29 0.20195553 0.00000011 0.38725549 0.03685813 -0.00000000
30 0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000
31 0.20194497 0.00000012 0.41486492 0.03948594 0.00000000
32 0.42983431 -0.00000028 -0.08241729 0.86592961 0.00000000
33 0.00000000 0.36160477 -0.00000013 0.00000012 0.12689609
34 0.19221770 -0.00000014 -0.03948594 0.41486492 -0.00000000
35 0.00000001 0.83258693 -0.00000030 0.00000028 0.26540938
36 0.00000002 0.23488705 0.00000000 -0.00000000 -1.77075950
37 -0.00000003 0.01038096 0.00000002 -0.00000002 -0.94214659
38 0.00000008 -1.17683191 0.00000031 -0.00000029 4.16785732
39 -0.00000014 0.45056016 -0.00000015 0.00000014 -0.33865756
40 0.31105718 -0.00000018 -0.60301666 -0.05739381 -0.00000000
41 0.29607419 0.00000020 0.05739381 -0.60301666 0.00000000
42 0.00000000 -0.55166882 0.00000020 -0.00000019 -0.18491582
43 -1.10031709 0.00000063 2.19607750 0.20901785 0.00000001
44 -1.04731707 -0.00000071 -0.20901785 2.19607750 -0.00000001
45 0.00000001 2.03661079 -0.00000075 0.00000070 0.70714723
46 0.58866944 -0.00000056 -1.80707944 -0.17199387 -0.00000004
47 0.56031443 0.00000063 0.17199387 -1.80707944 0.00000004
48 0.00000003 -1.43552925 0.00000052 -0.00000049 -0.41938782
49 -0.00000000 0.01314936 -0.00000000 0.00000001 -0.03011688
50 0.00000000 0.00000000 -0.00000000 0.00000000 0.00000000
51 -0.00110578 -0.00000000 -0.00534250 -0.00050849 -0.00000000
52 -0.00000000 0.01314936 -0.00000001 0.00000000 -0.03011688
53 -0.00105252 0.00000000 0.00050849 -0.00534250 0.00000000
54 -0.00000000 -0.01723408 0.00000001 -0.00000001 -0.05127863
55 -0.00000001 0.02542246 0.00000000 -0.00000001 -0.68952927
56 0.00000000 0.00000000 0.00000001 -0.00000001 0.00000000
57 -0.00469157 0.00000004 0.08891409 0.00846265 0.00000001
58 -0.00000001 0.02542246 0.00000001 -0.00000000 -0.68952927
59 -0.00446558 -0.00000004 -0.00846265 0.08891409 -0.00000001
60 -0.00000002 0.13845531 -0.00000005 0.00000004 -0.59152924
61 0.45158630 -0.00000025 -0.86592961 -0.08241729 0.00000000
62 0.19222775 0.00000013 0.03685813 -0.38725549 -0.00000000
63 0.00000000 -0.36160477 0.00000013 -0.00000012 -0.12689609
64 0.20195553 -0.00000011 -0.38725549 -0.03685813 0.00000000
65 0.00000000 0.00000000 -0.00000000 0.00000000 0.00000000
66 0.20194497 -0.00000012 -0.41486492 -0.03948594 -0.00000000
67 0.42983431 0.00000028 0.08241729 -0.86592961 -0.00000000
68 0.00000000 -0.36160477 0.00000013 -0.00000012 -0.12689609
69 0.19221770 0.00000014 0.03948594 -0.41486492 0.00000000
70 0.00000001 -0.83258693 0.00000030 -0.00000028 -0.26540938
11 12 13 14 15
1 -0.36897555 1.88257970 0.00000006 -0.00000005 0.00000000
2 -1.22367146 1.66859976 0.00000007 -0.00000006 0.00000000
3 -10.55734916 -10.21702216 0.00000011 -0.00000010 0.00000000
4 -1.11759871 1.44009934 0.00000004 -0.00000003 0.00000000
5 -0.00000004 0.00000003 -1.38021380 -0.16194354 -0.00000001
6 0.00000005 -0.00000004 0.16194354 -1.38021380 -0.00000001
7 -0.16083542 -0.00385231 0.00000001 -0.00000001 0.00000000
8 0.00000016 -0.00000012 5.22736668 0.61333851 0.00000002
9 -0.00000018 0.00000013 -0.61333851 5.22736668 0.00000002
10 -0.23011592 0.27693296 -0.00000001 0.00000001 0.00000000
11 -0.00000004 0.00000004 -0.97609926 -0.11452789 0.00000001
12 0.00000005 -0.00000004 0.11452789 -0.97609926 0.00000001
13 -6.73261148 -2.19377835 0.00000014 -0.00000012 0.00000000
14 -0.00952720 0.02401375 0.00000000 -0.00000000 -0.08141165
15 0.00000000 0.00000000 -0.00000000 0.00000000 0.00014028
16 0.00000000 -0.00000000 -0.00683395 -0.00080184 0.00000000
17 -0.00952720 0.02401375 0.00000000 -0.00000000 0.08141165
18 -0.00000000 0.00000000 0.00080184 -0.00683395 -0.00000000
19 -0.05373525 0.07812523 0.00000000 -0.00000000 0.00000000
20 0.03295491 0.81906399 0.00000003 -0.00000002 0.56205817
21 0.00000000 0.00000000 -0.00000000 0.00000000 -0.00096846
22 0.00000000 -0.00000000 0.06051731 0.00710063 0.00000000
23 0.03295491 0.81906399 0.00000002 -0.00000003 -0.56205817
24 -0.00000000 0.00000000 -0.00710063 0.06051731 0.00000000
25 -1.29624164 0.93312524 0.00000007 -0.00000006 0.00000000
26 -0.00000006 0.00000005 -2.05072934 -0.24061662 -0.00000001
27 0.00000003 -0.00000002 0.10760702 -0.91711404 -0.00000001
28 -0.08612222 0.00222722 0.00000001 -0.00000001 -0.01172841
29 -0.00000003 0.00000002 -0.91711404 -0.10760702 -0.00000001
30 0.00000000 0.00000000 0.00000000 -0.00000000 0.00002021
31 -0.00000003 0.00000002 -0.91635488 -0.10751795 -0.00000000
32 0.00000007 -0.00000005 0.24061662 -2.05072934 -0.00000001
33 -0.08612222 0.00222722 0.00000001 -0.00000001 0.01172841
34 0.00000003 -0.00000002 0.10751795 -0.91635488 -0.00000001
35 -0.42980536 0.07127940 0.00000002 -0.00000002 0.00000000
36 0.36897555 -1.88257970 -0.00000006 0.00000005 0.00000000
37 1.22367146 -1.66859976 -0.00000007 0.00000006 0.00000000
38 10.55734916 10.21702216 -0.00000011 0.00000010 0.00000000
39 1.11759871 -1.44009934 -0.00000004 0.00000003 0.00000000
40 -0.00000004 0.00000003 -1.38021380 -0.16194354 0.00000001
41 0.00000005 -0.00000004 0.16194354 -1.38021380 0.00000001
42 -0.16083542 -0.00385231 0.00000001 -0.00000001 0.00000000
43 0.00000016 -0.00000012 5.22736668 0.61333851 -0.00000002
44 -0.00000018 0.00000013 -0.61333851 5.22736668 -0.00000002
45 -0.23011592 0.27693296 -0.00000001 0.00000001 0.00000000
46 -0.00000004 0.00000004 -0.97609926 -0.11452789 -0.00000001
47 0.00000005 -0.00000004 0.11452789 -0.97609926 -0.00000001
48 -6.73261148 -2.19377835 0.00000014 -0.00000012 0.00000000
49 0.00952720 -0.02401375 -0.00000000 0.00000000 -0.08141165
50 0.00000000 0.00000000 0.00000000 -0.00000000 0.00014028
51 -0.00000000 0.00000000 0.00683395 0.00080184 0.00000000
52 0.00952720 -0.02401375 -0.00000000 0.00000000 0.08141165
53 0.00000000 -0.00000000 -0.00080184 0.00683395 -0.00000000
54 0.05373525 -0.07812523 -0.00000000 0.00000000 0.00000000
55 -0.03295491 -0.81906399 -0.00000003 0.00000002 0.56205817
56 0.00000000 0.00000000 0.00000000 -0.00000000 -0.00096846
57 -0.00000000 0.00000000 -0.06051731 -0.00710063 0.00000000
58 -0.03295491 -0.81906399 -0.00000002 0.00000003 -0.56205817
59 0.00000000 -0.00000000 0.00710063 -0.06051731 0.00000000
60 1.29624164 -0.93312524 -0.00000007 0.00000006 0.00000000
61 -0.00000006 0.00000005 -2.05072934 -0.24061662 0.00000001
62 0.00000003 -0.00000002 0.10760702 -0.91711404 0.00000001
63 -0.08612222 0.00222722 0.00000001 -0.00000001 0.01172841
64 -0.00000003 0.00000002 -0.91711404 -0.10760702 0.00000001
65 0.00000000 0.00000000 0.00000000 -0.00000000 -0.00002021
66 -0.00000003 0.00000002 -0.91635488 -0.10751795 0.00000000
67 0.00000007 -0.00000005 0.24061662 -2.05072934 0.00000001
68 -0.08612222 0.00222722 0.00000001 -0.00000001 -0.01172841
69 0.00000003 -0.00000002 0.10751795 -0.91635488 0.00000001
70 -0.42980536 0.07127940 0.00000002 -0.00000002 0.00000000
16 17 18 19 20
1 0.00000000 0.49479863 0.00000000 -0.00000000 -0.00000001
2 0.00000000 0.19363745 -0.00000000 0.00000000 -0.00000012
3 0.00000000 -1.47647250 0.00000000 -0.00000000 -0.00000023
4 0.00000000 0.20752984 0.00000000 -0.00000000 -0.00000008
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-----------------------------------------
UHF spin-down orbital coefficients
-----------------------------------------
1 2 3 4 5
1 0.66154676 0.39764703 0.04220349 -0.00000000 0.00000008
2 -0.03736362 0.24879771 -0.22153937 0.00000004 -0.00000080
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2 -2.49011286 -9.29516676 -4.89404417 2.25549650 -0.00000012
3 -0.89703371 -1.09884459 -9.16736162 6.57219405 -0.00000043
4 -0.40169076 0.20604558 -1.99246116 2.64952954 -0.00000018
5 0.00000002 0.00000001 0.00000001 0.00000010 1.42965689
6 -0.00000002 -0.00000002 -0.00000001 -0.00000011 0.13131699
7 -2.79148637 5.50260763 2.38008875 -0.03217766 0.00000004
8 -0.00000010 -0.00000010 0.00000003 -0.00000062 -8.11170139
9 0.00000011 0.00000012 -0.00000004 0.00000069 -0.74507684
10 9.61172274 -23.39591327 -9.74762226 0.71581958 -0.00000019
11 0.00000001 0.00000001 -0.00000000 0.00000004 0.61784810
12 -0.00000001 -0.00000001 0.00000000 -0.00000005 0.05675065
13 -0.11048765 -3.04166664 -2.13724861 0.00202793 0.00000001
14 0.05900649 0.05601894 -0.64368376 0.53396822 -0.00000004
15 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000
16 -0.00000000 -0.00000002 -0.00000000 -0.00000001 -0.15843378
17 0.05900649 0.05601894 -0.64368376 0.53396822 -0.00000004
18 0.00000000 0.00000002 0.00000000 0.00000002 -0.01455248
19 -0.35946297 -0.54531804 0.18507090 0.16825526 -0.00000002
20 -0.16818194 -1.15205510 0.47842625 -0.75212532 0.00000004
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
22 -0.00000001 0.00000001 0.00000000 -0.00000003 -0.37158585
23 -0.16818194 -1.15205510 0.47842625 -0.75212532 0.00000005
24 0.00000001 -0.00000001 -0.00000000 0.00000004 -0.03413094
25 2.19682616 -7.77250690 -2.34995609 -0.62967742 0.00000002
26 0.00000005 0.00000005 -0.00000002 0.00000033 4.29924743
27 -0.00000003 -0.00000003 0.00000001 -0.00000017 0.17660238
28 -2.77033727 2.91343342 1.45173346 -0.16699409 0.00000005
29 0.00000002 0.00000002 -0.00000001 0.00000015 1.92268190
30 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000
31 0.00000001 0.00000003 -0.00000001 0.00000011 1.53528246
32 -0.00000006 -0.00000006 0.00000002 -0.00000037 0.39489492
33 -2.77033727 2.91343342 1.45173346 -0.16699409 0.00000005
34 -0.00000001 -0.00000003 0.00000002 -0.00000012 0.14101892
35 -3.64091391 4.86391492 2.86013722 -0.49633857 0.00000009
36 1.47142198 2.82370223 -7.99813446 -9.87454514 0.00000066
37 -2.49011286 9.29516676 4.89404417 2.25549650 -0.00000012
38 -0.89703371 1.09884459 9.16736162 6.57219406 -0.00000043
39 -0.40169076 -0.20604558 1.99246116 2.64952954 -0.00000018
40 -0.00000002 0.00000001 0.00000001 -0.00000010 -1.42965689
41 0.00000002 -0.00000002 -0.00000001 0.00000011 -0.13131699
42 2.79148637 5.50260763 2.38008875 0.03217766 -0.00000004
43 0.00000010 -0.00000010 0.00000003 0.00000062 8.11170139
44 -0.00000011 0.00000012 -0.00000004 -0.00000069 0.74507684
45 -9.61172274 -23.39591327 -9.74762226 -0.71581958 0.00000019
46 -0.00000001 0.00000001 -0.00000000 -0.00000004 -0.61784810
47 0.00000001 -0.00000001 0.00000000 0.00000005 -0.05675065
48 0.11048765 -3.04166664 -2.13724861 -0.00202793 -0.00000001
49 0.05900649 -0.05601894 0.64368376 0.53396822 -0.00000004
50 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000
51 -0.00000000 0.00000002 0.00000000 -0.00000001 -0.15843378
52 0.05900649 -0.05601894 0.64368376 0.53396822 -0.00000004
53 0.00000000 -0.00000002 -0.00000000 0.00000002 -0.01455248
54 -0.35946297 0.54531804 -0.18507090 0.16825526 -0.00000002
55 -0.16818194 1.15205510 -0.47842625 -0.75212532 0.00000004
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 -0.00000001 -0.00000001 -0.00000000 -0.00000003 -0.37158585
58 -0.16818194 1.15205510 -0.47842625 -0.75212532 0.00000005
59 0.00000001 0.00000001 0.00000000 0.00000004 -0.03413094
60 2.19682616 7.77250690 2.34995609 -0.62967742 0.00000002
61 -0.00000005 0.00000005 -0.00000002 -0.00000033 -4.29924743
62 0.00000003 -0.00000003 0.00000001 0.00000017 -0.17660238
63 2.77033727 2.91343342 1.45173346 0.16699409 -0.00000005
64 -0.00000002 0.00000002 -0.00000001 -0.00000015 -1.92268190
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
66 -0.00000001 0.00000003 -0.00000001 -0.00000011 -1.53528246
67 0.00000006 -0.00000006 0.00000002 0.00000037 -0.39489492
68 2.77033727 2.91343342 1.45173346 0.16699409 -0.00000005
69 0.00000001 -0.00000003 0.00000002 0.00000012 -0.14101892
70 3.64091391 4.86391491 2.86013722 0.49633857 -0.00000009
61 62 63 64 65
1 -0.00000089 0.00000012 -0.00000016 0.49848147 0.00000006
2 0.00000016 0.00000026 -0.00000034 16.28339690 -0.00000022
3 0.00000058 -0.00000002 0.00000002 2.35952107 -0.00000011
4 0.00000024 -0.00000002 0.00000003 0.05249692 -0.00000000
5 -0.13131699 0.82599012 -0.06075209 -0.00000001 -0.01003540
6 1.42965689 0.06075209 0.82599012 0.00000001 0.00151596
7 -0.00000005 -0.00000016 0.00000021 -12.37661543 -0.00000010
8 0.74507684 -5.94881605 0.43753913 0.00000007 0.05898175
9 -8.11170139 -0.43753913 -5.94881605 -0.00000008 -0.00890985
10 0.00000026 0.00000072 -0.00000095 53.70148585 -0.00000016
11 -0.05675065 0.40723269 -0.02995222 -0.00000001 -0.32472200
12 0.61784810 0.02995222 0.40723269 0.00000001 0.04905290
13 -0.00000001 0.00000006 -0.00000008 2.54115671 0.00000006
14 0.00000006 -0.00000001 0.00000003 -0.08876479 0.00000002
15 0.00000000 -0.00000001 0.00000001 0.00000000 0.00000000
16 0.01455248 -0.10600144 0.00779647 0.00000000 -1.02445265
17 0.00000005 -0.00000002 0.00000001 -0.08876479 0.00000002
18 -0.15843378 -0.00779647 -0.10600144 -0.00000000 0.15475506
19 0.00000002 0.00000001 -0.00000002 -0.14553203 0.00000003
20 -0.00000006 0.00000003 -0.00000005 1.71435281 0.00000002
21 -0.00000000 0.00000000 -0.00000000 0.00000000 -0.00000000
22 0.03413094 0.05863090 -0.00431234 -0.00000000 -0.91573515
23 -0.00000006 0.00000004 -0.00000004 1.71435281 0.00000002
24 -0.37158585 0.00431234 0.05863090 0.00000000 0.13833206
25 -0.00000003 0.00000021 -0.00000027 11.88608212 0.00000018
26 -0.39489492 3.35574024 -0.24681679 -0.00000004 -0.21896897
27 1.92268190 0.11037982 1.50073266 0.00000002 0.01479281
28 -0.00000007 -0.00000010 0.00000014 -8.70293966 0.00000001
29 -0.17660238 1.50073266 -0.11037982 -0.00000002 -0.09792590
30 0.00000000 -0.00000001 0.00000001 0.00000000 -0.00000000
31 -0.14101892 1.54925359 -0.11394857 -0.00000002 -1.59081181
32 4.29924743 0.24681679 3.35574024 0.00000004 0.03307772
33 -0.00000007 -0.00000011 0.00000013 -8.70293966 0.00000001
34 1.53528246 0.11394857 1.54925359 0.00000002 0.24030996
35 -0.00000013 -0.00000018 0.00000023 -17.05320787 0.00000024
36 -0.00000089 -0.00000012 0.00000016 -0.49848147 0.00000006
37 0.00000016 -0.00000026 0.00000034 -16.28339690 -0.00000022
38 0.00000058 0.00000002 -0.00000002 -2.35952107 -0.00000011
39 0.00000024 0.00000002 -0.00000003 -0.05249692 -0.00000000
40 0.13131699 0.82599012 -0.06075209 -0.00000001 0.01003540
41 -1.42965689 0.06075209 0.82599012 0.00000001 -0.00151596
42 0.00000005 -0.00000016 0.00000021 -12.37661543 0.00000010
43 -0.74507684 -5.94881605 0.43753913 0.00000007 -0.05898175
44 8.11170139 -0.43753913 -5.94881605 -0.00000008 0.00890985
45 -0.00000026 0.00000072 -0.00000095 53.70148585 0.00000016
46 0.05675065 0.40723269 -0.02995222 -0.00000001 0.32472200
47 -0.61784810 0.02995222 0.40723269 0.00000001 -0.04905290
48 0.00000001 0.00000006 -0.00000008 2.54115671 -0.00000006
49 0.00000006 0.00000001 -0.00000003 0.08876479 0.00000002
50 0.00000000 0.00000001 -0.00000001 0.00000000 0.00000000
51 0.01455248 0.10600144 -0.00779647 -0.00000000 -1.02445265
52 0.00000005 0.00000002 -0.00000001 0.08876479 0.00000002
53 -0.15843378 0.00779647 0.10600144 0.00000000 0.15475506
54 0.00000002 -0.00000001 0.00000002 0.14553203 0.00000003
55 -0.00000006 -0.00000003 0.00000005 -1.71435281 0.00000002
56 -0.00000000 -0.00000000 0.00000000 0.00000000 -0.00000000
57 0.03413094 -0.05863090 0.00431234 0.00000000 -0.91573515
58 -0.00000006 -0.00000004 0.00000004 -1.71435281 0.00000002
59 -0.37158585 -0.00431234 -0.05863090 -0.00000000 0.13833206
60 -0.00000003 -0.00000021 0.00000027 -11.88608212 0.00000018
61 0.39489492 3.35574024 -0.24681679 -0.00000004 0.21896897
62 -1.92268190 0.11037982 1.50073266 0.00000002 -0.01479281
63 0.00000007 -0.00000010 0.00000014 -8.70293966 -0.00000001
64 0.17660238 1.50073266 -0.11037982 -0.00000002 0.09792590
65 -0.00000000 -0.00000001 0.00000001 0.00000000 0.00000000
66 0.14101892 1.54925359 -0.11394857 -0.00000002 1.59081181
67 -4.29924743 0.24681679 3.35574024 0.00000004 -0.03307772
68 0.00000007 -0.00000011 0.00000013 -8.70293966 -0.00000001
69 -1.53528246 0.11394857 1.54925359 0.00000002 -0.24030996
70 0.00000013 -0.00000018 0.00000023 -17.05320787 -0.00000024
66 67 68 69 70
1 -0.00000005 0.03806823 2.23821105 55.34261392 -60.28010066
2 0.00000019 -1.64703303 3.28505105 -26.62714842 29.41125556
3 0.00000009 -0.53353954 0.43229605 -31.94342170 40.21322925
4 0.00000000 0.08910434 -0.18988547 -15.76295319 16.63733395
5 -0.00151596 0.00000000 -0.00000000 0.00000000 -0.00000000
6 -0.01003540 -0.00000000 0.00000000 -0.00000000 0.00000000
7 0.00000008 -0.91237037 -0.72848362 0.57106105 1.78763873
8 0.00890985 -0.00000002 0.00000001 -0.00000001 0.00000001
9 0.05898175 0.00000002 -0.00000001 0.00000001 -0.00000001
10 0.00000014 -1.16084811 8.40401587 -0.98951315 -4.42760748
11 -0.04905290 0.00000003 -0.00000000 0.00000000 -0.00000000
12 -0.32472200 -0.00000004 0.00000000 -0.00000000 0.00000000
13 -0.00000005 0.48013273 1.98794798 -0.00971229 2.48545052
14 -0.00000002 0.14343451 0.31349909 3.56467651 -3.84488574
15 -0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
16 -0.15475506 0.00000011 0.00000000 0.00000000 0.00000000
17 -0.00000001 0.14343451 0.31349909 3.56467651 -3.84488574
18 -1.02445265 -0.00000012 -0.00000000 -0.00000000 0.00000000
19 -0.00000002 0.14582685 2.69547413 3.58866880 -2.99220455
20 -0.00000001 0.09162196 0.64652283 3.18388146 -3.99465256
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
22 -0.13833206 0.00000009 -0.00000000 -0.00000000 0.00000000
23 -0.00000002 0.09162196 0.64652283 3.18388146 -3.99465256
24 -0.91573515 -0.00000010 0.00000000 0.00000000 0.00000000
25 -0.00000015 1.43719160 4.14966091 2.88557821 -2.90193740
26 -0.03307772 0.00000003 -0.00000000 0.00000001 -0.00000000
27 -0.09792590 -0.00000001 0.00000000 -0.00000000 0.00000000
28 -0.00000001 0.01740065 -0.92476319 0.32415104 1.05706119
29 -0.01479281 0.00000001 -0.00000000 0.00000000 -0.00000000
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
31 -0.24030996 0.00000017 -0.00000000 0.00000000 -0.00000000
32 -0.21896897 -0.00000003 0.00000000 -0.00000001 0.00000000
33 -0.00000001 0.01740065 -0.92476319 0.32415104 1.05706119
34 -1.59081181 -0.00000019 0.00000000 -0.00000000 0.00000000
35 -0.00000020 1.95009225 0.30587023 0.10015461 3.15746322
36 -0.00000005 0.03806823 -2.23821105 55.34261391 60.28010066
37 0.00000019 -1.64703303 -3.28505105 -26.62714842 -29.41125556
38 0.00000009 -0.53353954 -0.43229605 -31.94342170 -40.21322925
39 0.00000000 0.08910434 0.18988547 -15.76295319 -16.63733395
40 0.00151596 -0.00000000 -0.00000000 -0.00000000 -0.00000000
41 0.01003540 0.00000000 0.00000000 0.00000000 0.00000000
42 -0.00000009 0.91237037 -0.72848362 -0.57106105 1.78763873
43 -0.00890985 0.00000002 0.00000001 0.00000001 0.00000001
44 -0.05898175 -0.00000002 -0.00000001 -0.00000001 -0.00000001
45 -0.00000014 1.16084811 8.40401587 0.98951316 -4.42760748
46 0.04905290 -0.00000003 -0.00000000 -0.00000000 -0.00000000
47 0.32472200 0.00000004 0.00000000 0.00000000 0.00000000
48 0.00000005 -0.48013273 1.98794798 0.00971229 2.48545052
49 -0.00000002 0.14343451 -0.31349909 3.56467651 3.84488574
50 -0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
51 -0.15475506 0.00000011 -0.00000000 0.00000000 0.00000000
52 -0.00000001 0.14343451 -0.31349909 3.56467651 3.84488574
53 -1.02445265 -0.00000012 0.00000000 -0.00000000 0.00000000
54 -0.00000002 0.14582685 -2.69547413 3.58866880 2.99220455
55 -0.00000001 0.09162196 -0.64652283 3.18388146 3.99465256
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 -0.13833206 0.00000009 0.00000000 -0.00000000 0.00000000
58 -0.00000002 0.09162196 -0.64652283 3.18388146 3.99465256
59 -0.91573515 -0.00000010 -0.00000000 0.00000000 0.00000000
60 -0.00000015 1.43719160 -4.14966091 2.88557821 2.90193740
61 0.03307772 -0.00000003 -0.00000000 -0.00000001 -0.00000000
62 0.09792590 0.00000001 0.00000000 0.00000000 0.00000000
63 0.00000001 -0.01740065 -0.92476319 -0.32415104 1.05706119
64 0.01479281 -0.00000001 -0.00000000 -0.00000000 -0.00000000
65 -0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
66 0.24030996 -0.00000017 -0.00000000 -0.00000000 -0.00000000
67 0.21896897 0.00000003 0.00000000 0.00000001 0.00000000
68 0.00000001 -0.01740065 -0.92476319 -0.32415104 1.05706119
69 1.59081181 0.00000019 0.00000000 0.00000000 0.00000000
70 0.00000020 -1.95009225 0.30587023 -0.10015461 3.15746322
---------------------------------------
UHF spin-up orbital energies
---------------------------------------
1
1 -0.80944557
2 -0.25747466
3 0.17216917
4 0.31175266
5 0.37273665
6 0.37273665
7 0.64303474
8 0.67683885
9 0.67683885
10 0.98769107
11 1.01255452
12 1.19533436
13 1.58618933
14 1.58618933
15 1.81631284
16 1.81631284
17 1.88228479
18 2.05867517
19 2.05867517
20 2.29378319
21 2.29378319
22 2.39899519
23 2.39899519
24 2.46332171
25 2.83411024
26 3.12182767
27 3.12182767
28 3.13459187
29 3.30509905
30 4.20693078
31 4.20693078
32 4.24142274
33 4.64205825
34 4.64205825
35 4.71971175
36 5.63280862
37 5.63280862
38 5.72789692
39 5.72789692
40 6.40387000
41 6.40387000
42 6.78840474
43 6.78840474
44 6.84847363
45 7.60923247
46 7.60923247
47 7.60971192
48 7.60971192
49 7.79007876
50 7.92411330
51 7.92411330
52 8.29498560
53 8.29498560
54 8.32536751
55 8.32536751
56 8.60421197
57 9.14815183
58 9.38887014
59 9.44511462
60 9.61321173
61 9.61321173
62 9.64901294
63 9.64901294
64 10.79819213
65 10.95644989
66 10.95644989
67 11.18394913
68 13.96031586
69 23.09708171
70 25.98001451
---------------------------------------
UHF spin-down orbital energies
---------------------------------------
1
1 -0.08086871
2 0.16034006
3 0.24485084
4 0.44640475
5 0.44640475
6 0.48898203
7 0.73962415
8 0.73962415
9 0.73990271
10 1.05995054
11 1.06540348
12 1.30268079
13 1.66347726
14 1.66347726
15 1.86334214
16 1.86334214
17 1.98217851
18 2.12807256
19 2.12807256
20 2.35147852
21 2.35147852
22 2.44078867
23 2.44078867
24 2.53006750
25 2.89837164
26 3.15668611
27 3.15668611
28 3.20528059
29 3.36620062
30 4.25849864
31 4.25849864
32 4.30032586
33 4.69208678
34 4.69208678
35 4.77933946
36 5.66643560
37 5.66643560
38 5.76827334
39 5.76827334
40 6.43491036
41 6.43491036
42 6.83857541
43 6.83857541
44 6.88039039
45 7.63974889
46 7.63974889
47 7.64563609
48 7.64563609
49 7.84610695
50 7.97096954
51 7.97096954
52 8.33482899
53 8.33482899
54 8.37076737
55 8.37076737
56 8.63827849
57 9.20355048
58 9.44878537
59 9.51077023
60 9.65856277
61 9.65856277
62 9.69624558
63 9.69624558
64 10.81576350
65 10.99393650
66 10.99393650
67 11.22920471
68 14.00023233
69 23.11218933
70 25.99733198
Total CPU time for UHF = 1.819 seconds
AO to MO transformation... Please be patient
Total CPU time for AO to MO transformation = 15.173 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 | 0.448184 | 12.195720 |
| 2 | 0.615672 | 16.753280 |
| 3 | 0.651055 | 17.716118 |
| 4 | 0.651055 | 17.716118 |
| 5 | 0.962818 | 26.199604 |
| 6 | 0.973071 | 26.478620 |
| 7 | 0.973071 | 26.478620 |
| 8 | 1.007069 | 27.403730 |
| 9 | 1.157437 | 31.495455 |
| 10 | 1.236355 | 33.642945 |
| 11 | 1.236355 | 33.642945 |
| 12 | 1.258080 | 34.234107 |
| 13 | 1.300815 | 35.396976 |
| 14 | 1.476521 | 40.178182 |
| 15 | 1.495578 | 40.696753 |
| 16 | 1.502328 | 40.880429 |
| 17 | 1.502328 | 40.880429 |
| 18 | 1.836344 | 49.969454 |
| 19 | 1.849805 | 50.335763 |
| 20 | 1.857208 | 50.537215 |
-------------------------------------------------------------
*** 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| -22.026136 -2.200550| 0.926631 -1.813090| 0.914383 0.952331| -21.178840 -3.927212|
| 2| -7.006242 4.363075| -0.122457 -0.557035| 0.964795 0.979996| -7.124388 3.817184|
| 3| 4.684962 6.662731| -0.189292 -0.881818| 0.991827 0.959889| 4.497216 5.816283|
| 4| 8.483222 12.147292| -0.271088 -0.921400| 0.985529 0.965697| 8.216057 11.257499|
| 5| 10.142681 12.147292| -0.606841 -0.921400| 0.977978 0.965697| 9.549204 11.257499|
| 6| 10.142681 13.305879| -0.606841 -1.632158| 0.977978 0.933742| 9.549204 11.781864|
| 7| 17.497867 20.126198| -0.534045 -0.694644| 0.976864 0.941907| 16.976177 19.471909|
| 8| 18.417723 20.126198| -0.549275 -0.694644| 0.958492 0.941907| 17.891248 19.471909|
| 9| 18.417723 20.133778| -0.549275 -0.960174| 0.958492 0.927975| 17.891248 19.242761|
| 10| 26.876443 28.842723| -0.878094 -1.212399| 0.931635 0.602505| 26.058380 28.112247|
| 11| 27.553012 28.991105| -1.088193 -1.218196| 0.527205 0.856904| 26.979312 27.947228|
| 12| 32.526705 35.447750| -0.864927 -1.440491| 0.843930 0.750027| 31.796767 34.367343|
| 13| 43.162410 45.265522| -1.005966 -1.163156| 0.875588 0.847188| 42.281599 44.280110|
| 14| 43.162410 45.265522| -1.005966 -1.163156| 0.875588 0.847188| 42.281599 44.280110|
| 15| 49.424390 50.704122| -0.435081 -0.464409| 0.860647 0.838527| 49.049938 50.314703|
| 16| 49.424390 50.704122| -0.435081 -0.464409| 0.860647 0.838527| 49.049938 50.314703|
| 17| 51.219578 53.937825| -1.449213 -1.873466| 0.822998 0.684985| 50.026878 52.654529|
| 18| 56.019405 57.907804| -1.336514 -1.415454| 0.770704 0.663682| 54.989348 56.968393|
| 19| 56.019405 57.907804| -1.336514 -1.415454| 0.770704 0.663682| 54.989348 56.968393|
| 20| 62.417020 63.986990| -1.031179 -0.889890| 0.910779 0.417094| 61.477844 63.615822|
| 21| 62.417020 63.986990| -1.031179 -0.889890| 0.910779 0.417094| 61.477844 63.615822|
| 22| 65.279984 66.417243| -0.978071 -1.000796| 0.912461 0.900980| 64.387533 65.515546|
| 23| 65.279984 66.417243| -0.978071 -1.000796| 0.912461 0.900980| 64.387533 65.515546|
| 24| 67.030398 68.846643| -1.809085 -1.968087| 0.653124 0.491773| 65.848842 67.878791|
| 25| 77.120068 78.868710| -2.174532 -15.387554| 0.013721 0.022535| 77.090231 78.521958|
| 26| 84.949258 85.897804| -2.001945 -1.679633| 0.712774 0.559874| 83.522323 84.957421|
| 27| 84.949258 85.897804| -2.001945 -1.679633| 0.712774 0.559874| 83.522323 84.957421|
| 28| 85.296590 87.220128| -2.918791 -2.242379| 0.116663 0.120177| 84.956074 86.950644|
| 29| 89.936326 91.598984| -2.736575 -1.757106| 0.456417 0.269787| 88.687306 91.124941|
| 30| 114.476417 115.879650| -1.153929 -0.785452| 0.542867 0.584317| 113.849988 115.420698|
| 31| 114.476417 115.879650| -1.153929 -0.785452| 0.542867 0.584317| 113.849988 115.420698|
| 32| 115.414992 117.017827| -1.529302 -1.472941| 0.638574 0.679040| 114.438419 116.017641|
| 33| 126.316839 127.678185| -1.170337 -1.253619| 0.636397 0.704874| 125.572040 126.794541|
| 34| 126.316839 127.678185| -1.170337 -1.253619| 0.636397 0.704874| 125.572040 126.794541|
| 35| 128.429898 130.052451| -0.868354 -0.936442| 0.744689 0.771273| 127.783245 129.330199|
| 36| 153.276530 154.191566| -0.776252 -0.796995| 0.924024 0.920865| 152.559254 153.457641|
| 37| 153.276530 154.191566| -0.776252 -0.796995| 0.924024 0.920865| 152.559254 153.457641|
| 38| 155.864014 156.962713| -0.690458 -0.718043| 0.584205 0.556260| 155.460645 156.563294|
| 39| 155.864014 156.962713| -0.690458 -0.718043| 0.584205 0.556260| 155.460645 156.563294|
| 40| 174.258179 175.102830| -1.340664 -1.417667| 0.750272 0.527049| 173.252316 174.355650|
| 41| 174.258179 175.102830| -1.340664 -1.417667| 0.750272 0.527049| 173.252316 174.355650|
| 42| 184.721902 186.087115| -1.796138 -1.484971| 0.406638 0.482555| 183.991524 185.370535|
| 43| 184.721902 186.087115| -1.796138 -1.484971| 0.406638 0.482555| 183.991524 185.370535|
| 44| 186.356460 187.224959| -0.712529 -0.736512| 0.911610 0.877050| 185.706911 186.579001|
| 45| 207.057762 207.888156| -1.246231 -1.160795| 0.708425 0.674597| 206.174901 207.105087|
| 46| 207.057762 207.888156| -1.246231 -1.160795| 0.708425 0.674597| 206.174901 207.105087|
| 47| 207.070809 208.048355| -0.728460 -0.619868| 0.703053 0.616449| 206.558663 207.666238|
| 48| 207.070809 208.048355| -0.728460 -0.619868| 0.703053 0.616449| 206.558663 207.666238|
| 49| 211.978840 213.503445| -4.377211 4.417861| 0.190289 0.029586| 211.145905 213.634151|
| 50| 215.626106 216.901129| -2.213671 -2.547634| 0.434747 0.543548| 214.663719 215.516368|
| 51| 215.626106 216.901129| -2.213671 -2.547634| 0.434747 0.543548| 214.663719 215.516368|
| 52| 225.718055 226.802249| -2.346572 -2.515456| 0.344625 0.441917| 224.909369 225.690627|
| 53| 225.718055 226.802249| -2.346572 -2.515456| 0.344625 0.441917| 224.909369 225.690627|
| 54| 226.544789 227.780182| -2.323903 -2.391808| 0.741239 0.710451| 224.822221 226.080920|
| 55| 226.544789 227.780182| -2.323903 -2.391808| 0.741239 0.710451| 224.822221 226.080920|
| 56| 234.132533 235.059530| -1.436534 -1.510315| 0.618434 0.803530| 233.244132 233.845947|
| 57| 248.933891 250.441365| -1.776977 -1.813969| 0.870748 0.857899| 247.386592 248.885164|
| 58| 255.484170 257.114546| -2.740206 -3.025864| 0.560836 0.681047| 253.947364 255.053789|
| 59| 257.014660 258.801240| -3.061013 -3.307773| 0.830043 0.731911| 254.473888 256.380244|
| 60| 261.588815 262.822880| -2.081418 -2.132833| 0.736717 0.769528| 260.055399 261.181606|
| 61| 261.588815 262.822880| -2.081418 -2.132833| 0.736717 0.769528| 260.055399 261.181606|
| 62| 262.563016 263.848281| -2.703824 -1.579485| 0.213734 0.242725| 261.985116 263.464901|
| 63| 262.563016 263.848281| -2.703824 -1.579485| 0.213734 0.242725| 261.985116 263.464901|
| 64| 293.833774 294.311916| 6.035853 -6.438885| 0.058944 0.066722| 294.189555 293.882304|
| 65| 298.140187 299.160250| -1.205909 -1.077625| 0.678631 0.566864| 297.321820 298.549383|
| 66| 298.140187 299.160250| -1.205909 -1.077625| 0.678631 0.566864| 297.321820 298.549383|
| 67| 304.330757 305.562224| -17.316059 -10.227220| 0.019065 0.067619| 304.000630 304.870665|
| 68| 379.879544 380.965726| -3.030651 -2.205378| 0.142490 0.505520| 379.447705 379.850863|
| 69| 628.503606 628.914706| -1.226542 -1.228276| 0.950511 0.950925| 627.337765 627.746707|
| 70| 706.952204 707.423436| -1.485772 -1.408876| 0.566134 0.806062| 706.111058 706.287795|
--------------------------------------------------------------------------------------------------------------------------------
UG0W0 HOMO energy: 0.000000 eV
UG0W0 LUMO energy: -3.927212 eV
UG0W0 HOMO-LUMO gap : -3.927212 eV
--------------------------------------------------------------------------------------------------------------------------------
RPA@UG0W0 total energy : -0.876773 au
RPA@UG0W0 correlation energy: -0.031419 au
GM@UG0W0 total energy : -0.904611 au
GM@UG0W0 correlation energy: -0.059258 au
--------------------------------------------------------------------------------------------------------------------------------
-------------------------------------------------------------
BSE@UGW calculation: spin-flip manifold
-------------------------------------------------------------
| State | Excitation energy (au) | Excitation energy (eV) |
-------------------------------------------------------------
| 1 | -0.289674 | -7.882442 |
| 2 | 0.023387 | 0.636382 |
| 3 | 0.156510 | 4.258867 |
| 4 | 0.198502 | 5.401511 |
| 5 | 0.333899 | 9.085850 |
| 6 | 0.333899 | 9.085850 |
| 7 | 0.375643 | 10.221766 |
| 8 | 0.555694 | 15.121216 |
| 9 | 0.630200 | 17.148613 |
| 10 | 0.630200 | 17.148613 |
| 11 | 0.654617 | 17.813036 |
| 12 | 0.684986 | 18.639406 |
| 13 | 0.806861 | 21.955813 |
| 14 | 0.806861 | 21.955813 |
| 15 | 0.850713 | 23.149082 |
| 16 | 0.954233 | 25.966003 |
| 17 | 0.958518 | 26.082613 |
| 18 | 1.140884 | 31.045025 |
| 19 | 1.143535 | 31.117168 |
| 20 | 1.143535 | 31.117168 |
-------------------------------------------------------------
-------------------------------------------------------------
Excitation n. 1: -7.882442 eV f = 0.0000 <S**2> = 0.0267
-------------------------------------------------------------
2A -> 1B = 0.981465
2A -> 3B = 0.154122
-------------------------------------------------------------
Excitation n. 2: 0.636382 eV f = 0.0000 <S**2> = 1.9959
-------------------------------------------------------------
1A -> 1B = 0.675715
1A -> 3B = 0.164901
2A -> 2B = 0.625688
2A -> 6B = 0.343252
-------------------------------------------------------------
Excitation n. 3: 4.258867 eV f = 0.0000 <S**2> = 0.1602
-------------------------------------------------------------
1A -> 1B = 0.640942
1A -> 3B = 0.185617
2A -> 2B = -0.738792
-------------------------------------------------------------
Excitation n. 4: 5.401511 eV f = 0.0000 <S**2> = 0.9810
-------------------------------------------------------------
2A -> 1B = 0.160063
2A -> 3B = -0.980511
-------------------------------------------------------------
Excitation n. 5: 9.085850 eV f = 0.0000 <S**2> = 1.0000
-------------------------------------------------------------
2A -> 5B = 0.995283
-------------------------------------------------------------
Excitation n. 6: 9.085850 eV f = 0.0000 <S**2> = 1.0000
-------------------------------------------------------------
2A -> 4B = 0.995283
-------------------------------------------------------------
Excitation n. 7: 10.221766 eV f = 0.0000 <S**2> = 0.8615
-------------------------------------------------------------
1A -> 1B = 0.261944
2A -> 2B = 0.242193
2A -> 6B = -0.929125
-------------------------------------------------------------
Excitation n. 8: 15.121216 eV f = 0.0000 <S**2> = 0.3645
-------------------------------------------------------------
1A -> 2B = 0.715924
1A -> 6B = 0.353308
2A -> 9B = 0.591430
-------------------------------------------------------------
Excitation n. 9: 17.148613 eV f = 0.0000 <S**2> = 1.0000
-------------------------------------------------------------
1A -> 5B = 0.304188
2A -> 7B = 0.950876
-------------------------------------------------------------
Excitation n. 10: 17.148613 eV f = 0.0000 <S**2> = 1.0000
-------------------------------------------------------------
1A -> 4B = -0.304188
2A -> 8B = 0.950876
-------------------------------------------------------------
Excitation n. 11: 17.813036 eV f = 0.0000 <S**2> = 0.6616
-------------------------------------------------------------
1A -> 2B = -0.563753
1A -> 6B = -0.184414
2A -> 9B = 0.798384
-------------------------------------------------------------
Excitation n. 12: 18.639406 eV f = 0.0000 <S**2> = 1.0003
-------------------------------------------------------------
1A -> 1B = 0.246136
1A -> 3B = -0.950282
1A -> 11B = 0.121403
-------------------------------------------------------------
Excitation n. 13: 21.955813 eV f = 0.0000 <S**2> = 1.0000
-------------------------------------------------------------
1A -> 5B = -0.947001
2A -> 7B = 0.306642
-------------------------------------------------------------
Excitation n. 14: 21.955813 eV f = 0.0000 <S**2> = 1.0000
-------------------------------------------------------------
1A -> 4B = -0.947001
2A -> 8B = -0.306642
-------------------------------------------------------------
Excitation n. 15: 23.149082 eV f = 0.0000 <S**2> = 0.9795
-------------------------------------------------------------
1A -> 2B = -0.406062
1A -> 6B = 0.884297
1A -> 12B = -0.132660
2A -> 11B = -0.129988
-------------------------------------------------------------
Excitation n. 16: 25.966003 eV f = 0.0000 <S**2> = 0.9910
-------------------------------------------------------------
1A -> 6B = -0.150468
2A -> 11B = -0.983203
-------------------------------------------------------------
Excitation n. 17: 26.082613 eV f = 0.0000 <S**2> = 0.9956
-------------------------------------------------------------
1A -> 9B = 0.256331
2A -> 10B = -0.960045
-------------------------------------------------------------
Excitation n. 18: 31.045025 eV f = 0.0000 <S**2> = 0.9935
-------------------------------------------------------------
1A -> 9B = 0.940831
2A -> 10B = 0.270747
2A -> 12B = 0.165090
-------------------------------------------------------------
Excitation n. 19: 31.117168 eV f = 0.0000 <S**2> = 1.0000
-------------------------------------------------------------
1A -> 8B = -0.995183
-------------------------------------------------------------
Excitation n. 20: 31.117168 eV f = 0.0000 <S**2> = 1.0000
-------------------------------------------------------------
1A -> 7B = -0.995183
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 = -0.8453534265
-------------------------------------------------------------------------------
Total CPU time for G0W0 = 0.488 seconds
Total CPU time for QuAcK = 18.682 seconds
Reference in New Issue Copy Permalink