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sfBSE/output/H2/SF-BSE/h2_sf_bse_14.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 3.525514 seconds
******************************************************************************************
* QuAcK QuAcK QuAcK *
* __ __ __ __ __ __ __ __ __ *
* <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ *
* ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / *
*|--------------------------------------------------------------------------------------|*
******************************************************************************************
----------------------
Number of atoms 2
----------------------
----------------------
Number of spin-up electron 2
Number of spin-down electron 0
Total number of electron 2
----------------------
----------------------
Number of core electron 0
Number of Rydberg electron 0
----------------------
------------------
Molecular geometry
------------------
Atom n. 1
Z = 1.0000000000
Atom coordinates: 0.0000000000 0.0000000000 0.0000000000
Atom n. 2
Z = 1.0000000000
Atom coordinates: 0.0000000000 0.0000000000 2.1731850443
------------------
Nuclear repulsion energy = 0.4601540962
------------------
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 = 1.138 seconds
Lowdin orthogonalization
************************************************
* Unrestricted Hartree-Fock calculation *
************************************************
----------------------------------------------------------
| # | E(UHF) | Ex(UHF) | Conv |
----------------------------------------------------------
| 1 | -0.8890111381 | -0.7237534882 | 1.000000 |
| 2 | -0.9103535408 | -0.6794328299 | 0.017701 |
| 3 | -0.9127219761 | -0.6644565644 | 0.004690 |
| 4 | -0.9130759828 | -0.6592685150 | 0.002430 |
| 5 | -0.9131450163 | -0.6574101409 | 0.001287 |
| 6 | -0.9131609257 | -0.6567216129 | 0.000675 |
| 7 | -0.9131649066 | -0.6564585565 | 0.000353 |
| 8 | -0.9131659407 | -0.6563553728 | 0.000184 |
| 9 | -0.9131662142 | -0.6563140128 | 0.000096 |
| 10 | -0.9131662871 | -0.6562971451 | 0.000050 |
| 11 | -0.9131663067 | -0.6562901731 | 0.000026 |
| 12 | -0.9131663120 | -0.6562872616 | 0.000014 |
| 13 | -0.9131663134 | -0.6562860365 | 0.000007 |
| 14 | -0.9131663138 | -0.6562855180 | 0.000004 |
| 15 | -0.9131663139 | -0.6562852977 | 0.000002 |
| 16 | -0.9131663139 | -0.6562852037 | 0.000001 |
| 17 | -0.9131663139 | -0.6562851636 | 0.000001 |
| 18 | -0.9131663139 | -0.6562851464 | 0.000000 |
| 19 | -0.9131663139 | -0.6562851391 | 0.000000 |
| 20 | -0.9131663139 | -0.6562851359 | 0.000000 |
----------------------------------------------------------
-------------------------------------------------
Summary
-------------------------------------------------
One-electron energy: -1.7186275929 au
One-electron a energy: -1.7186275929 au
One-electron b energy: 0.0000000000 au
Kinetic energy: 1.1493330689 au
Kinetic a energy: 1.1493330689 au
Kinetic b energy: 0.0000000000 au
Potential energy: -2.8679606618 au
Potential a energy: -2.8679606618 au
Potential b energy: 0.0000000000 au
-------------------------------------------------
Two-electron energy: 0.3453071828 au
Two-electron aa energy: 0.3453071828 au
Two-electron ab energy: 0.0000000000 au
Two-electron bb energy: 0.0000000000 au
Hartree energy: 1.0015923187 au
Hartree aa energy: 1.0015923187 au
Hartree ab energy: 0.0000000000 au
Hartree bb energy: 0.0000000000 au
Exchange energy: -0.6562851359 au
Exchange a energy: -0.6562851359 au
Exchange b energy: 0.0000000000 au
-------------------------------------------------
Electronic energy: -1.3733204101 au
Nuclear repulsion: 0.4601540962 au
UHF energy: -0.9131663139 au
-------------------------------------------------
UHF HOMO a energy: -8.770501 eV
UHF LUMO a energy: 5.383354 eV
UHF HOMOa-LUMOa gap: 14.153855 eV
-------------------------------------------------
UHF HOMO b energy: 0.000000 eV
UHF LUMO b energy: -0.901828 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 0.76570264 -0.73026734 -0.08466807 0.10670716 -0.00000026
2 -0.00129593 -0.01211483 -0.16612042 -0.20609857 0.00000014
3 -0.08120568 -0.06777649 1.59094007 1.77622650 -0.00000105
4 -0.13678928 -0.39605612 -1.11608816 -2.81886152 0.00000134
5 -0.00000002 0.00000010 -0.00000001 -0.00000019 -0.40180163
6 -0.00000001 0.00000005 -0.00000001 -0.00000009 -0.18302682
7 -0.00579320 0.00306255 0.02267172 -0.11456816 0.00000007
8 0.00000005 -0.00000035 0.00000004 0.00000067 1.43580342
9 0.00000002 -0.00000018 0.00000002 0.00000033 0.65403054
10 0.04002283 0.00918130 -0.06174615 0.41332982 -0.00000026
11 -0.00000008 0.00000026 -0.00000002 -0.00000038 -0.77683284
12 -0.00000004 0.00000013 -0.00000001 -0.00000019 -0.35385930
13 -0.00582431 0.01769126 0.04515763 -0.31196241 0.00000023
14 0.00050578 -0.00054049 -0.01547120 -0.01248189 0.00000001
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
16 0.00000000 0.00000000 0.00000000 -0.00000000 -0.00369812
17 0.00050578 -0.00054049 -0.01547120 -0.01248189 0.00000001
18 0.00000000 0.00000000 0.00000000 -0.00000000 -0.00168455
19 0.00172485 -0.00005051 -0.01488829 -0.01444728 0.00000001
20 0.00247103 -0.00370158 -0.18457203 -0.17687670 0.00000011
21 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000
22 -0.00000000 0.00000000 -0.00000000 -0.00000000 0.00330136
23 0.00247103 -0.00370158 -0.18457203 -0.17687670 0.00000011
24 -0.00000000 0.00000000 -0.00000000 -0.00000000 0.00150382
25 0.00655170 -0.00551111 -0.16556225 -0.24019305 0.00000015
26 -0.00000002 0.00000015 -0.00000002 -0.00000027 -0.58160530
27 -0.00000000 0.00000003 -0.00000000 -0.00000006 -0.11848037
28 -0.00541464 0.00010367 0.01105808 -0.07304872 0.00000005
29 -0.00000001 0.00000007 -0.00000001 -0.00000012 -0.26010180
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
31 -0.00000001 0.00000007 -0.00000001 -0.00000012 -0.26517463
32 -0.00000001 0.00000007 -0.00000001 -0.00000014 -0.26493016
33 -0.00541464 0.00010367 0.01105808 -0.07304872 0.00000005
34 -0.00000000 0.00000003 -0.00000000 -0.00000006 -0.12079112
35 -0.01112581 -0.00141276 0.03165520 -0.19421319 0.00000012
36 0.76570264 0.73026734 -0.08466807 -0.10670716 0.00000026
37 -0.00129593 0.01211483 -0.16612042 0.20609857 -0.00000014
38 -0.08120568 0.06777649 1.59094007 -1.77622650 0.00000105
39 -0.13678928 0.39605612 -1.11608816 2.81886152 -0.00000134
40 0.00000002 0.00000010 0.00000001 -0.00000019 -0.40180163
41 0.00000001 0.00000005 0.00000001 -0.00000009 -0.18302682
42 0.00579320 0.00306255 -0.02267172 -0.11456816 0.00000007
43 -0.00000005 -0.00000035 -0.00000004 0.00000067 1.43580342
44 -0.00000002 -0.00000018 -0.00000002 0.00000033 0.65403054
45 -0.04002283 0.00918130 0.06174615 0.41332982 -0.00000026
46 0.00000008 0.00000026 0.00000002 -0.00000038 -0.77683284
47 0.00000004 0.00000013 0.00000001 -0.00000019 -0.35385930
48 0.00582431 0.01769126 -0.04515763 -0.31196241 0.00000023
49 0.00050578 0.00054049 -0.01547120 0.01248189 -0.00000001
50 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000
51 0.00000000 -0.00000000 0.00000000 0.00000000 0.00369812
52 0.00050578 0.00054049 -0.01547120 0.01248189 -0.00000001
53 0.00000000 -0.00000000 0.00000000 0.00000000 0.00168455
54 0.00172485 0.00005051 -0.01488829 0.01444728 -0.00000001
55 0.00247103 0.00370158 -0.18457203 0.17687670 -0.00000011
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 -0.00000000 -0.00000000 -0.00000000 0.00000000 -0.00330136
58 0.00247103 0.00370158 -0.18457203 0.17687670 -0.00000011
59 -0.00000000 -0.00000000 -0.00000000 0.00000000 -0.00150382
60 0.00655170 0.00551111 -0.16556225 0.24019305 -0.00000015
61 0.00000002 0.00000015 0.00000002 -0.00000027 -0.58160530
62 0.00000000 0.00000003 0.00000000 -0.00000006 -0.11848037
63 0.00541464 0.00010367 -0.01105808 -0.07304872 0.00000005
64 0.00000001 0.00000007 0.00000001 -0.00000012 -0.26010180
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
66 0.00000001 0.00000007 0.00000001 -0.00000012 -0.26517463
67 0.00000001 0.00000007 0.00000001 -0.00000014 -0.26493016
68 0.00541464 0.00010367 -0.01105808 -0.07304872 0.00000005
69 0.00000000 0.00000003 0.00000000 -0.00000006 -0.12079112
70 0.01112581 -0.00141276 -0.03165520 -0.19421319 0.00000012
6 7 8 9 10
1 -0.00000001 -0.12528426 0.00000002 -0.00000000 0.53517491
2 0.00000001 -0.06492736 -0.00000002 0.00000000 -0.00430495
3 -0.00000004 1.04291184 0.00000025 -0.00000002 3.36419373
4 0.00000005 -0.42269036 -0.00000011 0.00000001 1.21233679
5 0.18302682 -0.00000010 0.56310809 0.21960462 0.00000004
6 -0.40180163 -0.00000005 0.21960462 -0.56310809 0.00000002
7 0.00000000 -0.57082675 -0.00000013 0.00000001 0.52805555
8 -0.65403054 0.00000038 -2.05236258 -0.80039394 -0.00000015
9 1.43580342 0.00000019 -0.80039394 2.05236258 -0.00000008
10 -0.00000001 2.01863493 0.00000048 -0.00000005 -1.94192446
11 0.35385930 -0.00000028 1.42149497 0.55436402 0.00000004
12 -0.77683284 -0.00000014 0.55436402 -1.42149497 0.00000002
13 0.00000001 -1.20489617 -0.00000027 0.00000003 3.96720472
14 0.00000000 -0.00515559 -0.00000000 0.00000000 0.01543645
15 0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000
16 0.00168455 0.00000000 -0.00681000 -0.00265581 0.00000000
17 0.00000000 -0.00515559 -0.00000000 -0.00000000 0.01543645
18 -0.00369812 0.00000000 -0.00265581 0.00681000 0.00000000
19 0.00000000 -0.00425113 -0.00000000 0.00000000 -0.01866664
20 0.00000000 -0.05378402 -0.00000002 -0.00000000 -0.06735197
21 -0.00000000 0.00000000 -0.00000000 0.00000000 0.00000000
22 -0.00150382 -0.00000001 0.02422118 0.00944594 -0.00000000
23 0.00000000 -0.05378402 -0.00000001 0.00000000 -0.06735197
24 0.00330136 -0.00000001 0.00944594 -0.02422118 -0.00000000
25 0.00000001 -0.08788548 -0.00000003 0.00000000 0.50422977
26 0.26493016 -0.00000015 0.81508681 0.31787295 0.00000006
27 -0.26010180 -0.00000003 0.14215711 -0.36451790 0.00000001
28 0.00000000 -0.36783912 -0.00000009 0.00000001 0.33142923
29 0.11848037 -0.00000007 0.36451790 0.14215711 0.00000003
30 0.00000000 0.00000000 -0.00000000 0.00000000 0.00000000
31 0.12079112 -0.00000007 0.36458864 0.14218469 0.00000003
32 -0.58160530 -0.00000008 0.31787295 -0.81508681 0.00000003
33 0.00000000 -0.36783912 -0.00000008 0.00000001 0.33142923
34 -0.26517463 -0.00000003 0.14218469 -0.36458864 0.00000001
35 0.00000000 -0.81064827 -0.00000019 0.00000002 0.88179896
36 0.00000001 -0.12528426 0.00000002 -0.00000000 -0.53517491
37 -0.00000001 -0.06492736 -0.00000002 0.00000000 0.00430495
38 0.00000004 1.04291184 0.00000025 -0.00000002 -3.36419373
39 -0.00000005 -0.42269036 -0.00000011 0.00000001 -1.21233679
40 0.18302682 0.00000010 -0.56310809 -0.21960462 0.00000004
41 -0.40180163 0.00000005 -0.21960462 0.56310809 0.00000002
42 0.00000000 0.57082675 0.00000013 -0.00000001 0.52805555
43 -0.65403054 -0.00000038 2.05236258 0.80039394 -0.00000015
44 1.43580342 -0.00000019 0.80039394 -2.05236258 -0.00000008
45 -0.00000001 -2.01863493 -0.00000048 0.00000005 -1.94192446
46 0.35385930 0.00000028 -1.42149497 -0.55436402 0.00000004
47 -0.77683284 0.00000014 -0.55436402 1.42149497 0.00000002
48 0.00000001 1.20489617 0.00000027 -0.00000003 3.96720472
49 0.00000000 -0.00515559 -0.00000000 0.00000000 -0.01543645
50 -0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000
51 -0.00168455 0.00000000 -0.00681000 -0.00265581 0.00000000
52 -0.00000000 -0.00515559 -0.00000000 -0.00000000 -0.01543645
53 0.00369812 0.00000000 -0.00265581 0.00681000 0.00000000
54 -0.00000000 -0.00425113 -0.00000000 0.00000000 0.01866664
55 -0.00000000 -0.05378402 -0.00000002 -0.00000000 0.06735197
56 0.00000000 0.00000000 -0.00000000 0.00000000 0.00000000
57 0.00150382 -0.00000001 0.02422118 0.00944594 0.00000000
58 -0.00000000 -0.05378402 -0.00000001 0.00000000 0.06735197
59 -0.00330136 -0.00000001 0.00944594 -0.02422118 0.00000000
60 -0.00000001 -0.08788548 -0.00000003 0.00000000 -0.50422977
61 0.26493016 0.00000015 -0.81508681 -0.31787295 0.00000006
62 -0.26010180 0.00000003 -0.14215711 0.36451790 0.00000001
63 0.00000000 0.36783912 0.00000009 -0.00000001 0.33142923
64 0.11848037 0.00000007 -0.36451790 -0.14215711 0.00000003
65 0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000
66 0.12079112 0.00000007 -0.36458864 -0.14218469 0.00000003
67 -0.58160530 0.00000008 -0.31787295 0.81508681 0.00000003
68 0.00000000 0.36783912 0.00000008 -0.00000001 0.33142923
69 -0.26517463 0.00000003 -0.14218469 0.36458864 0.00000001
70 0.00000000 0.81064827 0.00000019 -0.00000002 0.88179896
11 12 13 14 15
1 -1.90678665 -1.81285018 0.00000005 0.00000001 0.46593763
2 -0.96344244 -1.31995748 0.00000001 0.00000000 0.27091299
3 4.40817586 8.03810596 -0.00000000 -0.00000000 -1.23029962
4 -0.34222082 -0.95591918 0.00000003 0.00000001 0.14547920
5 -0.00000001 -0.00000002 -1.37559428 0.26086762 -0.00000004
6 -0.00000001 -0.00000001 -0.26086762 -1.37559428 -0.00000002
7 0.23620928 -0.01262922 0.00000002 0.00000001 1.48451089
8 0.00000004 0.00000008 5.21859881 -0.98965477 0.00000014
9 0.00000002 0.00000004 0.98965477 5.21859881 0.00000007
10 -0.89553608 0.02778366 -0.00000008 -0.00000002 -5.60215573
11 -0.00000000 -0.00000003 -0.97835346 0.18553489 -0.00000002
12 -0.00000000 -0.00000001 -0.18553489 -0.97835346 -0.00000001
13 0.28124955 1.96893520 0.00000007 0.00000002 1.31449970
14 -0.04140539 -0.02286248 0.00000000 0.00000000 0.00607732
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
16 -0.00000000 0.00000000 -0.02583883 0.00490007 -0.00000000
17 -0.04140539 -0.02286248 0.00000000 0.00000000 0.00607732
18 -0.00000000 0.00000000 -0.00490007 -0.02583883 -0.00000000
19 -0.04456694 -0.05423147 0.00000000 0.00000000 -0.00022096
20 -0.69953137 -0.81817371 0.00000002 0.00000000 0.10953536
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
22 0.00000000 0.00000000 0.15914461 -0.03018018 -0.00000001
23 -0.69953137 -0.81817371 0.00000002 0.00000001 0.10953536
24 0.00000000 0.00000000 0.03018018 0.15914461 -0.00000001
25 -0.64943582 -0.59624484 0.00000003 0.00000001 0.20474543
26 -0.00000002 -0.00000004 -2.02858843 0.38470139 -0.00000005
27 -0.00000000 -0.00000001 -0.17204369 -0.90721232 -0.00000001
28 0.14696751 -0.01287434 0.00000001 0.00000000 0.97611076
29 -0.00000001 -0.00000002 -0.90721232 0.17204369 -0.00000002
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
31 -0.00000001 -0.00000002 -0.92785631 0.17595862 -0.00000002
32 -0.00000001 -0.00000002 -0.38470139 -2.02858843 -0.00000003
33 0.14696751 -0.01287434 0.00000001 0.00000000 0.97611076
34 -0.00000000 -0.00000001 -0.17595862 -0.92785631 -0.00000001
35 0.35002265 -0.03808765 0.00000004 0.00000001 2.15799095
36 -1.90678665 1.81285018 -0.00000005 -0.00000001 0.46593763
37 -0.96344244 1.31995748 -0.00000001 -0.00000000 0.27091299
38 4.40817586 -8.03810596 0.00000000 0.00000000 -1.23029962
39 -0.34222082 0.95591918 -0.00000003 -0.00000001 0.14547920
40 0.00000001 -0.00000002 -1.37559428 0.26086762 0.00000004
41 0.00000001 -0.00000001 -0.26086762 -1.37559428 0.00000002
42 -0.23620928 -0.01262922 0.00000002 0.00000001 -1.48451089
43 -0.00000004 0.00000008 5.21859881 -0.98965477 -0.00000014
44 -0.00000002 0.00000004 0.98965477 5.21859881 -0.00000007
45 0.89553608 0.02778366 -0.00000008 -0.00000002 5.60215573
46 0.00000000 -0.00000003 -0.97835346 0.18553489 0.00000002
47 0.00000000 -0.00000001 -0.18553489 -0.97835346 0.00000001
48 -0.28124955 1.96893520 0.00000007 0.00000002 -1.31449970
49 -0.04140539 0.02286248 -0.00000000 0.00000000 0.00607732
50 0.00000000 0.00000000 -0.00000000 -0.00000000 0.00000000
51 -0.00000000 -0.00000000 0.02583883 -0.00490007 -0.00000000
52 -0.04140539 0.02286248 -0.00000000 -0.00000000 0.00607732
53 -0.00000000 -0.00000000 0.00490007 0.02583883 -0.00000000
54 -0.04456694 0.05423147 -0.00000000 -0.00000000 -0.00022096
55 -0.69953137 0.81817371 -0.00000002 -0.00000000 0.10953536
56 0.00000000 0.00000000 -0.00000000 -0.00000000 0.00000000
57 0.00000000 -0.00000000 -0.15914461 0.03018018 -0.00000001
58 -0.69953137 0.81817371 -0.00000002 -0.00000001 0.10953536
59 0.00000000 -0.00000000 -0.03018018 -0.15914461 -0.00000001
60 -0.64943582 0.59624484 -0.00000003 -0.00000001 0.20474543
61 0.00000002 -0.00000004 -2.02858843 0.38470139 0.00000005
62 0.00000000 -0.00000001 -0.17204369 -0.90721232 0.00000001
63 -0.14696751 -0.01287434 0.00000001 0.00000000 -0.97611076
64 0.00000001 -0.00000002 -0.90721232 0.17204369 0.00000002
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
66 0.00000001 -0.00000002 -0.92785631 0.17595862 0.00000002
67 0.00000001 -0.00000002 -0.38470139 -2.02858843 0.00000003
68 -0.14696751 -0.01287434 0.00000001 0.00000000 -0.97611076
69 0.00000000 -0.00000001 -0.17595862 -0.92785631 0.00000001
70 -0.35002265 -0.03808765 0.00000004 0.00000001 -2.15799095
16 17 18 19 20
1 0.00000000 0.00000000 0.00000001 0.00000000 0.00000001
2 0.00000000 0.00000000 -0.00000000 -0.00000000 -0.00000000
3 0.00000000 0.00000000 -0.00000003 -0.00000001 -0.00000000
4 0.00000000 0.00000000 0.00000000 0.00000000 0.00000003
5 -0.00000003 0.00000001 -1.66491511 0.18003123 -0.12837772
6 0.00000001 0.00000003 -0.18003123 -1.66491511 -0.63928644
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-----------------------------------------
1 2 3 4 5
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26 -0.00000004 0.07875752 -2.06649329 0.00000015 0.00000045
27 -0.00000001 -0.92416389 -0.03522143 0.00000003 0.00000010
28 -1.94581914 0.00000002 0.00000004 1.37554913 -1.25934724
29 -0.00000002 0.03522143 -0.92416389 0.00000007 0.00000020
30 0.00000000 -0.00000000 -0.00000000 0.00000000 0.00000000
31 -0.00000002 -0.00614461 0.16122640 -0.00000000 0.00000019
32 -0.00000002 -2.06649329 -0.07875752 0.00000007 0.00000022
33 -1.94581914 0.00000002 0.00000004 1.37554913 -1.25934724
34 -0.00000001 0.16122640 0.00614461 -0.00000000 0.00000010
35 -2.53083305 0.00000001 0.00000003 1.74552744 -2.54033810
36 0.48390618 0.00000012 0.00000026 3.99516630 8.00884774
37 -2.12568473 -0.00000001 -0.00000003 -0.26901766 -1.84063639
38 -3.15156549 -0.00000009 -0.00000020 -3.04879401 -6.40146048
39 -0.29882344 -0.00000003 -0.00000007 -1.03313140 -1.85035589
40 -0.00000002 -0.03206748 0.84140827 -0.00000007 0.00000010
41 -0.00000001 0.84140827 0.03206748 -0.00000003 0.00000005
42 -3.18221894 -0.00000001 -0.00000003 -1.11580381 -1.02793631
43 0.00000008 0.13438734 -3.52614629 0.00000026 -0.00000078
44 0.00000004 -3.52614629 -0.13438734 0.00000013 -0.00000039
45 11.20825498 0.00000004 0.00000008 4.10371874 5.33317248
46 -0.00000001 -0.00994634 0.26097871 -0.00000001 0.00000005
47 -0.00000000 0.26097871 0.00994634 -0.00000001 0.00000003
48 2.36234212 0.00000001 0.00000002 0.04514510 0.22599819
49 -0.25096392 -0.00000002 -0.00000002 -0.49326715 -0.50195917
50 0.00000000 0.00000001 0.00000001 0.00000000 0.00000000
51 -0.00000004 -0.02051875 0.53838479 -0.00000002 0.00000001
52 -0.25096392 -0.00000001 -0.00000004 -0.49326715 -0.50195917
53 -0.00000002 0.53838479 0.02051875 -0.00000001 0.00000000
54 0.76434843 0.00000002 0.00000005 0.72194587 -0.03005488
55 0.30955288 0.00000002 0.00000004 0.71648003 0.70492217
56 0.00000000 -0.00000000 -0.00000000 0.00000000 0.00000000
57 0.00000002 -0.01139212 0.29891414 -0.00000003 -0.00000000
58 0.30955288 0.00000002 0.00000005 0.71648003 0.70492217
59 0.00000001 0.29891414 0.01139212 -0.00000002 -0.00000000
60 -4.35655499 -0.00000002 -0.00000003 -0.60685271 -0.03171900
61 -0.00000004 -0.07875752 2.06649329 -0.00000015 0.00000045
62 -0.00000001 0.92416389 0.03522143 -0.00000003 0.00000010
63 -1.94581914 -0.00000002 -0.00000004 -1.37554913 -1.25934724
64 -0.00000002 -0.03522143 0.92416389 -0.00000007 0.00000020
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
66 -0.00000002 0.00614461 -0.16122640 0.00000000 0.00000019
67 -0.00000002 2.06649329 0.07875752 -0.00000007 0.00000022
68 -1.94581914 -0.00000002 -0.00000004 -1.37554913 -1.25934724
69 -0.00000001 -0.16122640 -0.00614461 0.00000000 0.00000010
70 -2.53083305 -0.00000001 -0.00000003 -1.74552744 -2.54033810
61 62 63 64 65
1 -0.00000199 -0.00000356 -3.56305767 7.45131358 0.00000030
2 -0.00000061 -0.00000110 -1.79423621 -1.90610276 -0.00000010
3 0.00000126 0.00000225 2.08782383 -4.70391536 -0.00000021
4 0.00000052 0.00000093 0.96613389 -2.04506604 -0.00000008
5 -0.03811484 -0.89685629 0.00000066 0.00000002 -0.74322353
6 -0.89685629 0.03811484 0.00000033 0.00000001 -0.63583333
7 0.00000199 0.00000357 5.09966682 -1.10630018 -0.00000002
8 0.26039546 6.12720089 -0.00000453 -0.00000010 4.88385252
9 6.12720089 -0.26039546 -0.00000228 -0.00000005 4.17817262
10 -0.00000820 -0.00001470 -21.19386177 5.42944251 -0.00000001
11 -0.01766378 -0.41563535 0.00000031 0.00000001 -0.44867883
12 -0.41563535 0.01766378 0.00000015 0.00000001 -0.38384812
13 -0.00000011 -0.00000020 -0.26825854 -0.34420860 0.00000001
14 0.00000017 0.00000029 0.31251080 -0.34460052 -0.00000000
15 -0.00000001 -0.00000000 0.00000000 0.00000000 -0.00000001
16 0.00175256 0.04123840 -0.00000004 -0.00000001 -0.07053866
17 0.00000016 0.00000030 0.31251080 -0.34460052 0.00000000
18 0.04123840 -0.00175256 -0.00000002 -0.00000000 -0.06034636
19 0.00000006 0.00000011 0.13479267 -0.37326187 -0.00000002
20 -0.00000023 -0.00000040 -0.44929050 0.41826811 0.00000002
21 0.00000001 0.00000000 0.00000000 0.00000000 0.00000000
22 -0.00139948 -0.03293025 0.00000003 0.00000000 -0.06826963
23 -0.00000022 -0.00000041 -0.44929050 0.41826811 0.00000002
24 -0.03293025 0.00139948 0.00000001 0.00000000 -0.05840518
25 -0.00000188 -0.00000336 -4.61236518 0.69809816 0.00000005
26 -0.14868975 -3.49872446 0.00000259 0.00000006 -2.64679003
27 -1.56467715 0.06649608 0.00000058 0.00000001 -1.01264757
28 0.00000163 0.00000292 4.24757450 -1.51762282 -0.00000001
29 -0.06649608 -1.56467715 0.00000116 0.00000003 -1.18368049
30 -0.00000000 -0.00000000 0.00000000 0.00000000 0.00000000
31 -0.06404757 -1.50706277 0.00000112 0.00000002 -1.40719319
32 -3.49872446 0.14868975 0.00000130 0.00000003 -2.26434881
33 0.00000163 0.00000292 4.24757450 -1.51762282 -0.00000001
34 -1.50706277 0.06404757 0.00000056 0.00000001 -1.20386437
35 0.00000277 0.00000497 7.32930480 -2.71847180 0.00000002
36 0.00000199 0.00000356 3.56305767 7.45131358 0.00000030
37 0.00000061 0.00000110 1.79423621 -1.90610276 -0.00000010
38 -0.00000126 -0.00000225 -2.08782383 -4.70391536 -0.00000021
39 -0.00000052 -0.00000093 -0.96613389 -2.04506604 -0.00000008
40 -0.03811484 -0.89685629 0.00000066 -0.00000002 0.74322353
41 -0.89685629 0.03811484 0.00000033 -0.00000001 0.63583333
42 0.00000199 0.00000357 5.09966682 1.10630018 0.00000002
43 0.26039546 6.12720089 -0.00000453 0.00000010 -4.88385252
44 6.12720089 -0.26039546 -0.00000228 0.00000005 -4.17817262
45 -0.00000820 -0.00001470 -21.19386177 -5.42944251 0.00000001
46 -0.01766378 -0.41563535 0.00000031 -0.00000001 0.44867883
47 -0.41563535 0.01766378 0.00000015 -0.00000001 0.38384812
48 -0.00000011 -0.00000020 -0.26825854 0.34420860 -0.00000001
49 -0.00000017 -0.00000029 -0.31251080 -0.34460052 -0.00000000
50 0.00000001 0.00000000 0.00000000 0.00000000 -0.00000001
51 -0.00175256 -0.04123840 0.00000004 -0.00000001 -0.07053866
52 -0.00000016 -0.00000030 -0.31251080 -0.34460052 0.00000000
53 -0.04123840 0.00175256 0.00000002 -0.00000000 -0.06034636
54 -0.00000006 -0.00000011 -0.13479267 -0.37326187 -0.00000002
55 0.00000023 0.00000040 0.44929050 0.41826811 0.00000002
56 -0.00000001 -0.00000000 0.00000000 0.00000000 0.00000000
57 0.00139948 0.03293025 -0.00000003 0.00000000 -0.06826963
58 0.00000022 0.00000041 0.44929050 0.41826811 0.00000002
59 0.03293025 -0.00139948 -0.00000001 0.00000000 -0.05840518
60 0.00000188 0.00000336 4.61236518 0.69809816 0.00000005
61 -0.14868975 -3.49872446 0.00000259 -0.00000006 2.64679003
62 -1.56467715 0.06649608 0.00000058 -0.00000001 1.01264757
63 0.00000163 0.00000292 4.24757450 1.51762282 0.00000001
64 -0.06649608 -1.56467715 0.00000116 -0.00000003 1.18368049
65 -0.00000000 -0.00000000 0.00000000 0.00000000 -0.00000000
66 -0.06404757 -1.50706277 0.00000112 -0.00000002 1.40719319
67 -3.49872446 0.14868975 0.00000130 -0.00000003 2.26434881
68 0.00000163 0.00000292 4.24757450 1.51762282 0.00000001
69 -1.50706277 0.06404757 0.00000056 -0.00000001 1.20386437
70 0.00000277 0.00000497 7.32930480 2.71847180 -0.00000002
66 67 68 69 70
1 0.00000007 5.78101323 -0.11327064 -54.68451049 -59.21502541
2 -0.00000003 -1.64117041 0.56596653 26.75894915 28.19724863
3 -0.00000005 -3.65085397 0.81399990 31.94459646 36.61733320
4 -0.00000002 -1.55150138 0.34237266 15.50848693 16.44813055
5 -0.63583333 0.00000002 -0.00000000 -0.00000000 -0.00000000
6 0.74322353 0.00000001 -0.00000000 -0.00000000 -0.00000000
7 -0.00000000 0.04368037 -1.73870777 0.08354940 0.72882225
8 4.17817262 -0.00000017 0.00000001 0.00000001 0.00000001
9 -4.88385252 -0.00000008 0.00000001 0.00000001 0.00000000
10 -0.00000000 -2.78632482 5.68291700 -0.24358217 -2.81668775
11 -0.38384812 0.00000002 -0.00000000 -0.00000000 -0.00000000
12 0.44867883 0.00000001 -0.00000000 -0.00000000 -0.00000000
13 0.00000000 0.44150695 1.44870712 -0.04821260 1.21668254
14 -0.00000001 -0.05115704 0.19709339 -3.53047763 -3.77431301
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
16 -0.06034636 0.00000001 0.00000000 -0.00000000 0.00000000
17 0.00000001 -0.05115704 0.19709339 -3.53047763 -3.77431301
18 0.07053866 0.00000000 0.00000000 0.00000000 0.00000000
19 -0.00000000 -0.71636128 1.14526701 -3.59823399 -3.41962798
20 0.00000001 0.14623984 0.24938978 -3.26771451 -3.69818517
21 -0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
22 -0.05840518 0.00000000 -0.00000000 0.00000000 0.00000000
23 0.00000000 0.14623984 0.24938978 -3.26771451 -3.69818517
24 0.06826963 0.00000000 -0.00000000 0.00000000 0.00000000
25 0.00000001 0.87484715 3.36768577 -3.36259365 -3.17210089
26 -2.26434881 0.00000009 -0.00000001 -0.00000001 -0.00000000
27 1.18368049 0.00000002 -0.00000000 -0.00000000 -0.00000000
28 -0.00000000 0.47552385 -0.94565652 0.15313404 0.49496304
29 -1.01264757 0.00000004 -0.00000000 -0.00000000 -0.00000000
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
31 -1.20386437 0.00000006 -0.00000001 -0.00000000 -0.00000000
32 2.64679003 0.00000005 -0.00000000 -0.00000000 -0.00000000
33 -0.00000000 0.47552385 -0.94565652 0.15313404 0.49496304
34 1.40719319 0.00000003 -0.00000000 -0.00000000 -0.00000000
35 0.00000001 1.94211474 0.33577032 0.07044239 1.91934053
36 0.00000007 5.78101323 0.11327064 -54.68451049 59.21502541
37 -0.00000003 -1.64117041 -0.56596653 26.75894915 -28.19724863
38 -0.00000005 -3.65085397 -0.81399990 31.94459646 -36.61733320
39 -0.00000002 -1.55150138 -0.34237266 15.50848693 -16.44813055
40 0.63583333 -0.00000002 -0.00000000 0.00000000 -0.00000000
41 -0.74322353 -0.00000001 -0.00000000 0.00000000 -0.00000000
42 0.00000000 -0.04368037 -1.73870777 -0.08354940 0.72882225
43 -4.17817262 0.00000017 0.00000001 -0.00000001 0.00000001
44 4.88385252 0.00000008 0.00000001 -0.00000001 0.00000000
45 0.00000000 2.78632482 5.68291700 0.24358217 -2.81668775
46 0.38384812 -0.00000002 -0.00000000 0.00000000 -0.00000000
47 -0.44867883 -0.00000001 -0.00000000 0.00000000 -0.00000000
48 -0.00000000 -0.44150695 1.44870712 0.04821260 1.21668254
49 -0.00000001 -0.05115704 -0.19709339 -3.53047763 3.77431301
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
51 -0.06034636 0.00000001 -0.00000000 -0.00000000 0.00000000
52 0.00000001 -0.05115704 -0.19709339 -3.53047763 3.77431301
53 0.07053866 0.00000000 -0.00000000 0.00000000 0.00000000
54 -0.00000000 -0.71636128 -1.14526701 -3.59823399 3.41962798
55 0.00000001 0.14623984 -0.24938978 -3.26771451 3.69818517
56 -0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 -0.05840518 0.00000000 0.00000000 0.00000000 0.00000000
58 0.00000000 0.14623984 -0.24938978 -3.26771451 3.69818517
59 0.06826963 0.00000000 0.00000000 0.00000000 0.00000000
60 0.00000001 0.87484715 -3.36768577 -3.36259365 3.17210089
61 2.26434881 -0.00000009 -0.00000001 0.00000001 -0.00000000
62 -1.18368049 -0.00000002 -0.00000000 0.00000000 -0.00000000
63 0.00000000 -0.47552385 -0.94565652 -0.15313404 0.49496304
64 1.01264757 -0.00000004 -0.00000000 0.00000000 -0.00000000
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
66 1.20386437 -0.00000006 -0.00000001 0.00000000 -0.00000000
67 -2.64679003 -0.00000005 -0.00000000 0.00000000 -0.00000000
68 0.00000000 -0.47552385 -0.94565652 -0.15313404 0.49496304
69 -1.40719319 -0.00000003 -0.00000000 0.00000000 -0.00000000
70 -0.00000001 -1.94211474 0.33577032 -0.07044239 1.91934053
---------------------------------------
UHF spin-up orbital energies
---------------------------------------
1
1 -0.70570325
2 -0.32230997
3 0.19783459
4 0.28610369
5 0.38408802
6 0.38408802
7 0.60709061
8 0.65271397
9 0.65271397
10 0.97625325
11 1.05803855
12 1.18347544
13 1.63665175
14 1.63665175
15 1.75442372
16 1.85662030
17 1.85662030
18 1.99020186
19 1.99020186
20 2.12432449
21 2.12432449
22 2.30871491
23 2.30871491
24 2.39045270
25 2.85876421
26 2.99258124
27 2.99258124
28 3.09477979
29 3.10172098
30 4.25797078
31 4.29063770
32 4.34695184
33 4.34695184
34 4.53559187
35 4.53559187
36 5.36773143
37 5.55686941
38 5.55686941
39 5.85397483
40 5.85397483
41 5.93206805
42 5.93206805
43 6.19465214
44 6.19465214
45 6.96761326
46 6.98221427
47 6.98221427
48 8.03730398
49 8.03730398
50 8.21294884
51 8.21294884
52 8.35716419
53 8.35716419
54 8.36354701
55 8.36354701
56 8.59385799
57 8.67111350
58 8.67111350
59 9.00777569
60 9.52129092
61 9.62555456
62 9.62555456
63 9.64767763
64 9.68939380
65 9.83034150
66 9.83034150
67 10.38954453
68 11.93110952
69 22.58483898
70 25.37070494
---------------------------------------
UHF spin-down orbital energies
---------------------------------------
1
1 -0.03314158
2 0.14960974
3 0.27430507
4 0.45454492
5 0.45864072
6 0.45864072
7 0.70284479
8 0.71663547
9 0.71663547
10 1.03349353
11 1.13915511
12 1.27785928
13 1.70827283
14 1.70827283
15 1.85722323
16 1.90431064
17 1.90431064
18 2.06400190
19 2.06400190
20 2.18409147
21 2.18409147
22 2.35347939
23 2.35347939
24 2.46157692
25 2.90749909
26 3.03238042
27 3.03238042
28 3.17273646
29 3.18040285
30 4.31190188
31 4.33966759
32 4.39768849
33 4.39768849
34 4.58585603
35 4.58585603
36 5.40642326
37 5.59463874
38 5.59463874
39 5.88753351
40 5.88753351
41 5.97399693
42 5.97399693
43 6.22721805
44 6.22721805
45 7.01445998
46 7.01445998
47 7.01706895
48 8.08460896
49 8.08460896
50 8.25904361
51 8.25904361
52 8.40153429
53 8.40153429
54 8.40280277
55 8.40280277
56 8.63963867
57 8.70887970
58 8.70887970
59 9.05145193
60 9.58131914
61 9.67250287
62 9.67250287
63 9.68148434
64 9.74556395
65 9.87551054
66 9.87551054
67 10.43877566
68 11.97082394
69 22.59852075
70 25.38654786
Total CPU time for UHF = 1.545 seconds
AO to MO transformation... Please be patient
Total CPU time for AO to MO transformation = 14.533 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 | 0.533882 | 14.527674 |
| 2 | 0.645190 | 17.556512 |
| 3 | 0.727851 | 19.805832 |
| 4 | 0.727851 | 19.805832 |
| 5 | 0.930116 | 25.309748 |
| 6 | 0.980714 | 26.686597 |
| 7 | 1.005581 | 27.363244 |
| 8 | 1.005581 | 27.363244 |
| 9 | 1.025283 | 27.899364 |
| 10 | 1.149542 | 31.280624 |
| 11 | 1.149542 | 31.280624 |
| 12 | 1.313725 | 35.748281 |
| 13 | 1.366261 | 37.177848 |
| 14 | 1.378434 | 37.509097 |
| 15 | 1.378434 | 37.509097 |
| 16 | 1.399027 | 38.069466 |
| 17 | 1.539075 | 41.880377 |
| 18 | 1.701975 | 46.313106 |
| 19 | 1.814363 | 49.371344 |
| 20 | 1.922145 | 52.304222 |
-------------------------------------------------------------
*** 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| -19.203164 -0.901828| 0.595216 -1.421250| 0.935735 0.965510| -18.646199 -2.274059|
| 2| -8.770501 4.071088| -0.059577 -0.554645| 0.964572 0.985347| -8.827967 3.524570|
| 3| 5.383354 7.464221| -0.177078 -0.896491| 0.993302 0.967343| 5.207461 6.597007|
| 4| 7.785278 12.368797| -0.188300 -1.524335| 0.991350 0.920664| 7.598607 10.965397|
| 5| 10.451567 12.480250| -0.502768 -0.822552| 0.982934 0.971619| 9.957379 11.681042|
| 6| 10.451567 12.480250| -0.502768 -0.822552| 0.982934 0.971619| 9.957379 11.681042|
| 7| 16.519777 19.125381| -0.493298 -0.709791| 0.983113 0.719088| 16.034810 18.614978|
| 8| 17.761252 19.500644| -0.430206 -0.072096| 0.982284 0.501817| 17.338668 19.464465|
| 9| 17.761252 19.500644| -0.430206 -0.072096| 0.982284 0.501817| 17.338668 19.464465|
| 10| 26.565204 28.122791| -0.547188 -0.818055| 0.876309 0.847264| 26.085699 27.429683|
| 11| 28.790695 30.997989| -1.037274 -1.642578| 0.881246 0.738456| 27.876602 29.785017|
| 12| 32.204007 34.772322| -0.929629 -2.478123| 0.411731 0.326151| 31.821250 33.964080|
| 13| 44.535562 46.484471| -1.002398 -1.190346| 0.414890 0.640709| 44.119677 45.721806|
| 14| 44.535562 46.484471| -1.002398 -1.190346| 0.414890 0.640709| 44.119677 45.721806|
| 15| 47.740301 50.537618| -1.013775 -0.623766| 0.859558 0.212482| 46.868903 50.405079|
| 16| 50.521212 51.818932| -0.607392 -0.670242| 0.904731 0.899663| 49.971685 51.215941|
| 17| 50.521212 51.818932| -0.607392 -0.670242| 0.904731 0.899663| 49.971685 51.215941|
| 18| 54.156151 56.164352| -1.221323 -1.470396| 0.632479 0.657931| 53.383690 55.196934|
| 19| 54.156151 56.164352| -1.221323 -1.470396| 0.632479 0.657931| 53.383690 55.196934|
| 20| 57.805814 59.432156| -0.785021 -0.879599| 0.909193 0.892441| 57.092079 58.647166|
| 21| 57.805814 59.432156| -0.785021 -0.879599| 0.909193 0.892441| 57.092079 58.647166|
| 22| 62.823333 64.041436| -1.088425 -1.071007| 0.833923 0.878303| 61.915670 63.100767|
| 23| 62.823333 64.041436| -1.088425 -1.071007| 0.833923 0.878303| 61.915670 63.100767|
| 24| 65.047531 66.982920| -1.452056 -1.629788| 0.755774 0.746086| 63.950105 65.766958|
| 25| 77.790936 79.117080| -1.324719 -0.053756| 0.191964 0.351768| 77.536638 79.098170|
| 26| 81.432283 82.515274| -2.355991 -1.930993| 0.656976 0.599694| 79.884455 81.357269|
| 27| 81.432283 82.515274| -2.355991 -1.930993| 0.656976 0.599694| 79.884455 81.357269|
| 28| 84.213247 86.334556| -8.519838 -2.409240| 0.045408 0.110838| 83.826377 86.067521|
| 29| 84.402127 86.543170| -3.627551 -4.019288| 0.147322 0.127695| 83.867708 86.029926|
| 30| 115.865286 117.332827| 0.772047 1.535856| 0.543416 0.284209| 116.284829 117.769331|
| 31| 116.754199 118.088370| -1.223258 -0.907913| 0.485450 0.644701| 116.160368 117.503037|
| 32| 118.286585 119.667199| -0.646782 -0.536158| 0.761191 0.744090| 117.794260 119.268249|
| 33| 118.286585 119.667199| -0.646782 -0.536158| 0.761191 0.744090| 117.794260 119.268249|
| 34| 123.419741 124.787499| -0.702312 -0.983193| 0.591564 0.473956| 123.004279 124.321508|
| 35| 123.419741 124.787499| -0.702312 -0.983193| 0.591564 0.473956| 123.004279 124.321508|
| 36| 146.063412 147.116270| 0.510039 1.112692| 0.301502 0.202700| 146.217189 147.341813|
| 37| 151.210119 152.237874| -0.530286 -0.475096| 0.762435 0.708287| 150.805810 151.901370|
| 38| 151.210119 152.237874| -0.530286 -0.475096| 0.762435 0.708287| 150.805810 151.901370|
| 39| 159.294769 160.207947| -0.847434 -0.878967| 0.944660 0.943296| 158.494232 159.378820|
| 40| 159.294769 160.207947| -0.847434 -0.878967| 0.944660 0.943296| 158.494232 159.378820|
| 41| 161.419794 162.560737| -0.967986 -0.878057| 0.640236 0.639670| 160.800054 161.999070|
| 42| 161.419794 162.560737| -0.967986 -0.878057| 0.640236 0.639670| 160.800054 161.999070|
| 43| 168.565071 169.451234| -1.114387 -1.077416| 0.925057 0.898598| 167.534199 168.483070|
| 44| 168.565071 169.451234| -1.114387 -1.077416| 0.925057 0.898598| 167.534199 168.483070|
| 45| 189.598414 190.873178| -1.020499 1.340917| 0.468788 0.221067| 189.120017 191.169611|
| 46| 189.995728 190.873178| 0.641700 1.340917| 0.396048 0.221067| 190.249872 191.169611|
| 47| 189.995728 190.944172| 0.641700 -2.552061| 0.396048 0.175272| 190.249872 190.496866|
| 48| 218.706181 219.993415| -3.190044 -3.443099| 0.338588 0.336389| 217.626069 218.835195|
| 49| 218.706181 219.993415| -3.190044 -3.443099| 0.338588 0.336389| 217.626069 218.835195|
| 50| 223.485721 224.740024| -2.321794 -2.501889| 0.833932 0.799326| 221.549503 222.740199|
| 51| 223.485721 224.740024| -2.321794 -2.501889| 0.833932 0.799326| 221.549503 222.740199|
| 52| 227.410021 228.617393| -2.765371 -0.732369| 0.194364 0.258173| 226.872533 228.428315|
| 53| 227.410021 228.617393| -2.765371 -0.732369| 0.194364 0.258173| 226.872533 228.428315|
| 54| 227.583706 228.651910| -1.013664 -1.562648| 0.526908 0.340041| 227.049599 228.120546|
| 55| 227.583706 228.651910| -1.013664 -1.562648| 0.526908 0.340041| 227.049599 228.120546|
| 56| 233.850787 235.096543| -1.850934 -1.895396| 0.697788 0.694255| 232.559227 233.780655|
| 57| 235.953017 236.980687| -1.550631 -1.573652| 0.832228 0.819205| 234.662539 235.691543|
| 58| 235.953017 236.980687| -1.550631 -1.573652| 0.832228 0.819205| 234.662539 235.691543|
| 59| 245.114061 246.302553| -1.858773 -1.890709| 0.880599 0.872408| 243.477229 244.653082|
| 60| 259.087523 260.720974| -3.139880 -4.108291| 0.225070 0.131567| 258.380828 260.180459|
| 61| 261.924681 263.202209| -1.973496 -2.064684| 0.781971 0.763136| 260.381463 261.626575|
| 62| 261.924681 263.202209| -1.973496 -2.064684| 0.781971 0.763136| 260.381463 261.626575|
| 63| 262.526680 263.446608| 1.003988 1.270261| 0.084203 0.072610| 262.611219 263.538842|
| 64| 263.661835 265.190302| -2.248775 -2.444415| 0.789901 0.787202| 261.885526 263.266055|
| 65| 267.497217 268.726330| -2.426606 -1.335022| 0.268030 0.211298| 266.846814 268.444241|
| 66| 267.497217 268.726330| -2.426606 -1.335022| 0.268030 0.211298| 266.846814 268.444241|
| 67| 282.713907 284.053554| -3.695461 -3.739964| 0.453116 0.466973| 281.039433 282.307090|
| 68| 324.662027 325.742711| -0.768195 -0.567187| 0.631153 0.611802| 324.177178 325.395705|
| 69| 614.564772 614.937072| -1.025506 -1.006621| 0.932598 0.946074| 613.608387 613.984734|
| 70| 690.372046 690.803153| -0.897520 -0.902149| 0.925447 0.925208| 689.541438 689.968478|
--------------------------------------------------------------------------------------------------------------------------------
UG0W0 HOMO energy: 0.000000 eV
UG0W0 LUMO energy: -2.274059 eV
UG0W0 HOMO-LUMO gap : -2.274059 eV
--------------------------------------------------------------------------------------------------------------------------------
RPA@UG0W0 total energy : -0.944273 au
RPA@UG0W0 correlation energy: -0.031107 au
GM@UG0W0 total energy : -0.972152 au
GM@UG0W0 correlation energy: -0.058985 au
--------------------------------------------------------------------------------------------------------------------------------
-------------------------------------------------------------
BSE@UGW calculation: spin-flip manifold
-------------------------------------------------------------
| State | Excitation energy (au) | Excitation energy (eV) |
-------------------------------------------------------------
| 1 | -0.179759 | -4.891498 |
| 2 | 0.025424 | 0.691826 |
| 3 | 0.206740 | 5.625694 |
| 4 | 0.274685 | 7.474558 |
| 5 | 0.401083 | 10.914018 |
| 6 | 0.401083 | 10.914018 |
| 7 | 0.401739 | 10.931874 |
| 8 | 0.470155 | 12.793564 |
| 9 | 0.625366 | 17.017081 |
| 10 | 0.649160 | 17.664549 |
| 11 | 0.649160 | 17.664549 |
| 12 | 0.665863 | 18.119046 |
| 13 | 0.749796 | 20.402979 |
| 14 | 0.779518 | 21.211767 |
| 15 | 0.779518 | 21.211767 |
| 16 | 0.946193 | 25.747221 |
| 17 | 1.055788 | 28.729454 |
| 18 | 1.055788 | 28.729454 |
| 19 | 1.060477 | 28.857056 |
| 20 | 1.065392 | 28.990779 |
-------------------------------------------------------------
-------------------------------------------------------------
Excitation n. 1: -4.891498 eV f = 0.0000 <S**2> = 0.0217
-------------------------------------------------------------
1A -> 2B = 0.111265
1A -> 4B = -0.121073
2A -> 1B = 0.961211
2A -> 3B = -0.212041
-------------------------------------------------------------
Excitation n. 2: 0.691826 eV f = 0.0000 <S**2> = 1.9964
-------------------------------------------------------------
1A -> 1B = -0.680242
1A -> 3B = 0.202252
2A -> 2B = -0.590377
2A -> 4B = 0.373424
-------------------------------------------------------------
Excitation n. 3: 5.625694 eV f = 0.0000 <S**2> = 0.1795
-------------------------------------------------------------
1A -> 1B = -0.617840
1A -> 3B = 0.196687
2A -> 2B = 0.753811
-------------------------------------------------------------
Excitation n. 4: 7.474558 eV f = 0.0000 <S**2> = 0.9821
-------------------------------------------------------------
1A -> 4B = -0.111548
2A -> 1B = -0.231266
2A -> 3B = -0.960135
-------------------------------------------------------------
Excitation n. 5: 10.914018 eV f = 0.0000 <S**2> = 1.0000
-------------------------------------------------------------
2A -> 6B = -0.993689
-------------------------------------------------------------
Excitation n. 6: 10.914018 eV f = 0.0000 <S**2> = 1.0000
-------------------------------------------------------------
2A -> 5B = 0.993689
-------------------------------------------------------------
Excitation n. 7: 10.931874 eV f = 0.0000 <S**2> = 0.8574
-------------------------------------------------------------
1A -> 1B = -0.304057
1A -> 3B = -0.117798
2A -> 2B = -0.273498
2A -> 4B = -0.897950
-------------------------------------------------------------
Excitation n. 8: 12.793564 eV f = 0.0000 <S**2> = 0.1313
-------------------------------------------------------------
1A -> 2B = -0.858710
1A -> 4B = 0.382235
2A -> 1B = 0.140960
2A -> 7B = -0.295123
-------------------------------------------------------------
Excitation n. 9: 17.017081 eV f = 0.0000 <S**2> = 0.9925
-------------------------------------------------------------
1A -> 1B = 0.247143
1A -> 3B = 0.935198
1A -> 11B = 0.102915
2A -> 4B = -0.190558
-------------------------------------------------------------
Excitation n. 10: 17.664549 eV f = 0.0000 <S**2> = 1.0000
-------------------------------------------------------------
1A -> 6B = 0.635494
2A -> 9B = 0.767810
-------------------------------------------------------------
Excitation n. 11: 17.664549 eV f = 0.0000 <S**2> = 1.0000
-------------------------------------------------------------
1A -> 5B = 0.635494
2A -> 8B = 0.767810
-------------------------------------------------------------
Excitation n. 12: 18.119046 eV f = 0.0000 <S**2> = 0.9300
-------------------------------------------------------------
1A -> 2B = -0.328399
2A -> 7B = 0.937637
-------------------------------------------------------------
Excitation n. 13: 20.402979 eV f = 0.0000 <S**2> = 0.9475
-------------------------------------------------------------
1A -> 2B = -0.377162
1A -> 4B = -0.890275
1A -> 12B = 0.107378
2A -> 3B = 0.134466
2A -> 7B = -0.139942
-------------------------------------------------------------
Excitation n. 14: 21.211767 eV f = 0.0000 <S**2> = 1.0000
-------------------------------------------------------------
1A -> 6B = 0.768395
2A -> 9B = -0.637039
-------------------------------------------------------------
Excitation n. 15: 21.211767 eV f = 0.0000 <S**2> = 1.0000
-------------------------------------------------------------
1A -> 5B = -0.768395
2A -> 8B = 0.637039
-------------------------------------------------------------
Excitation n. 16: 25.747221 eV f = 0.0000 <S**2> = 0.9861
-------------------------------------------------------------
1A -> 3B = -0.105446
1A -> 7B = 0.649366
2A -> 10B = 0.746446
-------------------------------------------------------------
Excitation n. 17: 28.729454 eV f = 0.0000 <S**2> = 1.0000
-------------------------------------------------------------
1A -> 9B = -0.991602
2A -> 6B = 0.101082
-------------------------------------------------------------
Excitation n. 18: 28.729454 eV f = 0.0000 <S**2> = 1.0000
-------------------------------------------------------------
1A -> 8B = 0.991602
2A -> 5B = -0.101082
-------------------------------------------------------------
Excitation n. 19: 28.857056 eV f = 0.0000 <S**2> = 0.9940
-------------------------------------------------------------
1A -> 4B = 0.107063
1A -> 12B = 0.135147
2A -> 11B = -0.979194
-------------------------------------------------------------
Excitation n. 20: 28.990779 eV f = 0.0000 <S**2> = 0.9979
-------------------------------------------------------------
1A -> 7B = 0.745502
2A -> 10B = -0.650222
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 = -0.9131663139
-------------------------------------------------------------------------------
Total CPU time for G0W0 = 0.503 seconds
Total CPU time for QuAcK = 17.720 seconds
Reference in New Issue Copy Permalink