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sfBSE/output/H2/SF-BSE/h2_sf_bse_28.out

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H2 output
2021-01-19 14:09:55 +01:00
210 significant shell pairs computed in 0.000101 seconds
0
Computed Electron repulsion integrals Integrals in parallel in 3.579582 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 3.4959933321
------------------
Nuclear repulsion energy = 0.2860417355
------------------
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 = 1.108 seconds
Lowdin orthogonalization
************************************************
* Unrestricted Hartree-Fock calculation *
************************************************
----------------------------------------------------------
| # | E(UHF) | Ex(UHF) | Conv |
----------------------------------------------------------
| 1 | -0.9685923357 | -0.6638325454 | 1.000000 |
| 2 | -0.9826511752 | -0.6513357116 | 0.024361 |
| 3 | -0.9843356803 | -0.6462488033 | 0.008957 |
| 4 | -0.9845580885 | -0.6443246851 | 0.003371 |
| 5 | -0.9845904601 | -0.6436058990 | 0.001302 |
| 6 | -0.9845956302 | -0.6433373806 | 0.000517 |
| 7 | -0.9845965259 | -0.6432368184 | 0.000211 |
| 8 | -0.9845966914 | -0.6431990511 | 0.000088 |
| 9 | -0.9845967235 | -0.6431848301 | 0.000038 |
| 10 | -0.9845967298 | -0.6431794626 | 0.000016 |
| 11 | -0.9845967312 | -0.6431774326 | 0.000007 |
| 12 | -0.9845967314 | -0.6431766634 | 0.000003 |
| 13 | -0.9845967315 | -0.6431763715 | 0.000001 |
| 14 | -0.9845967315 | -0.6431762606 | 0.000001 |
| 15 | -0.9845967315 | -0.6431762184 | 0.000000 |
| 16 | -0.9845967315 | -0.6431762023 | 0.000000 |
| 17 | -0.9845967315 | -0.6431761962 | 0.000000 |
----------------------------------------------------------
-------------------------------------------------
Summary
-------------------------------------------------
One-electron energy: -1.5366823285 au
One-electron a energy: -1.5366823285 au
One-electron b energy: 0.0000000000 au
Kinetic energy: 1.0585013565 au
Kinetic a energy: 1.0585013565 au
Kinetic b energy: 0.0000000000 au
Potential energy: -2.5951836849 au
Potential a energy: -2.5951836849 au
Potential b energy: 0.0000000000 au
-------------------------------------------------
Two-electron energy: 0.2660438615 au
Two-electron aa energy: 0.2660438615 au
Two-electron ab energy: 0.0000000000 au
Two-electron bb energy: 0.0000000000 au
Hartree energy: 0.9092200577 au
Hartree aa energy: 0.9092200577 au
Hartree ab energy: 0.0000000000 au
Hartree bb energy: 0.0000000000 au
Exchange energy: -0.6431761962 au
Exchange a energy: -0.6431761962 au
Exchange b energy: 0.0000000000 au
-------------------------------------------------
Electronic energy: -1.2706384670 au
Nuclear repulsion: 0.2860417355 au
UHF energy: -0.9845967315 au
-------------------------------------------------
UHF HOMO a energy: -11.760018 eV
UHF LUMO a energy: 6.368575 eV
UHF HOMOa-LUMOa gap: 18.128593 eV
-------------------------------------------------
UHF HOMO b energy: 0.000000 eV
UHF LUMO b energy: 0.302476 eV
UHF HOMOb-LUMOb gap : 0.000000 eV
-------------------------------------------------
S (exact) : 3.000000
S : 3.000000
<S**2> (exact) : 2.000000
<S**2> : 2.000000
-------------------------------------------------
Dipole moment (Debye)
X Y Z Tot.
0.000000 0.000000 -0.000001 0.000001
-------------------------------------------------
-----------------------------------------
UHF spin-up orbital coefficients
-----------------------------------------
1 2 3 4 5
1 -0.69455668 0.76210901 0.09351098 0.02355963 0.00000000
2 0.00488180 -0.00122925 0.17336559 0.19188892 0.00000000
3 0.01318707 0.01129709 -1.85196486 -1.86889300 0.00000000
4 0.05330875 0.07129753 1.22697695 2.06343391 0.00000000
5 0.00000000 0.00000000 0.00000000 0.00000000 0.46683194
6 0.00000000 0.00000000 0.00000000 0.00000000 0.11241267
7 0.00311069 -0.00011026 -0.07724529 0.06515749 0.00000000
8 0.00000000 0.00000000 0.00000000 0.00000000 -1.68064047
9 0.00000000 0.00000000 0.00000000 0.00000000 -0.40469657
10 -0.01570027 -0.00543718 0.27443929 -0.24365344 0.00000000
11 0.00000000 0.00000000 0.00000000 0.00000000 0.93170865
12 0.00000000 0.00000000 0.00000000 0.00000000 0.22435452
13 -0.00292859 -0.00854344 -0.14208642 0.10168580 0.00000000
14 -0.00054311 0.00052095 0.01751019 0.01502884 0.00000000
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
16 0.00000000 0.00000000 0.00000000 0.00000000 0.00032456
17 -0.00054311 0.00052095 0.01751019 0.01502884 0.00000000
18 0.00000000 0.00000000 0.00000000 0.00000000 0.00007815
19 -0.00046350 0.00040707 0.01421178 0.01642213 0.00000000
20 0.00001947 0.00101671 0.19032019 0.19396794 0.00000000
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
22 0.00000000 0.00000000 0.00000000 0.00000000 0.00110467
23 0.00001947 0.00101671 0.19032019 0.19396794 0.00000000
24 0.00000000 0.00000000 0.00000000 0.00000000 0.00026600
25 -0.00267662 -0.00022607 0.21424423 0.18713076 0.00000000
26 0.00000000 0.00000000 0.00000000 0.00000000 0.68167040
27 0.00000000 0.00000000 0.00000000 0.00000000 0.07340813
28 0.00257296 0.00048264 -0.05063422 0.04480620 0.00000000
29 0.00000000 0.00000000 0.00000000 0.00000000 0.30485227
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
31 0.00000000 0.00000000 0.00000000 0.00000000 0.30166725
32 0.00000000 0.00000000 0.00000000 0.00000000 0.16414556
33 0.00257296 0.00048264 -0.05063422 0.04480620 0.00000000
34 0.00000000 0.00000000 0.00000000 0.00000000 0.07264118
35 0.00510514 0.00084745 -0.10750604 0.09563277 0.00000000
36 -0.69455610 -0.76210933 0.09351071 -0.02355975 0.00000000
37 0.00488182 0.00122924 0.17336516 -0.19188933 0.00000000
38 0.01318718 -0.01129682 -1.85196066 1.86889740 0.00000000
39 0.05330846 -0.07129784 1.22697223 -2.06343677 0.00000000
40 0.00000000 0.00000000 0.00000000 0.00000000 0.46683197
41 0.00000000 0.00000000 0.00000000 0.00000000 0.11241268
42 -0.00311070 -0.00011034 0.07724542 0.06515735 0.00000000
43 0.00000000 0.00000000 0.00000000 0.00000000 -1.68064056
44 0.00000000 0.00000000 0.00000000 0.00000000 -0.40469659
45 0.01570029 -0.00543693 -0.27443978 -0.24365295 0.00000000
46 0.00000000 0.00000000 0.00000000 0.00000000 0.93170871
47 0.00000000 0.00000000 0.00000000 0.00000000 0.22435454
48 0.00292850 -0.00854367 0.14208660 0.10168554 0.00000000
49 -0.00054311 -0.00052095 0.01751016 -0.01502889 0.00000000
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
51 0.00000000 0.00000000 0.00000000 0.00000000 -0.00032456
52 -0.00054311 -0.00052095 0.01751016 -0.01502889 0.00000000
53 0.00000000 0.00000000 0.00000000 0.00000000 -0.00007815
54 -0.00046350 -0.00040707 0.01421175 -0.01642216 0.00000000
55 0.00001947 -0.00101673 0.19031975 -0.19396839 0.00000000
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 0.00000000 0.00000000 0.00000000 0.00000000 -0.00110467
58 0.00001947 -0.00101673 0.19031975 -0.19396839 0.00000000
59 0.00000000 0.00000000 0.00000000 0.00000000 -0.00026600
60 -0.00267662 0.00022605 0.21424381 -0.18713128 0.00000000
61 0.00000000 0.00000000 0.00000000 0.00000000 0.68167044
62 0.00000000 0.00000000 0.00000000 0.00000000 0.07340813
63 -0.00257296 0.00048259 0.05063431 0.04480611 0.00000000
64 0.00000000 0.00000000 0.00000000 0.00000000 0.30485229
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
66 0.00000000 0.00000000 0.00000000 0.00000000 0.30166726
67 0.00000000 0.00000000 0.00000000 0.00000000 0.16414557
68 -0.00257296 0.00048259 0.05063431 0.04480611 0.00000000
69 0.00000000 0.00000000 0.00000000 0.00000000 0.07264118
70 -0.00510515 0.00084735 0.10750623 0.09563258 0.00000000
6 7 8 9 10
1 0.00000000 -0.03656255 0.00000000 0.00000000 -0.40790947
2 0.00000000 0.03980769 0.00000000 0.00000000 -0.04564915
3 0.00000000 -0.55368050 0.00000000 0.00000000 0.52770364
4 0.00000000 0.27495676 0.00000000 0.00000000 -0.97440603
5 0.11241267 0.00000000 0.53802794 0.05001028 0.00000000
6 -0.46683194 0.00000000 -0.05001028 0.53802794 0.00000000
7 0.00000000 0.43471473 0.00000000 0.00000000 -0.70512339
8 -0.40469657 0.00000000 -1.94624543 -0.18090563 0.00000000
9 1.68064047 0.00000000 0.18090563 -1.94624543 0.00000000
10 0.00000000 -1.55450673 0.00000000 0.00000000 2.58766536
11 0.22435452 0.00000000 1.17519373 0.10923554 0.00000000
12 -0.93170865 0.00000000 -0.10923554 1.17519373 0.00000000
13 0.00000000 0.90270157 0.00000000 0.00000000 -1.89604515
14 0.00000000 0.00359884 0.00000000 0.00000000 -0.00814077
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
16 0.00007815 0.00000000 0.00119615 0.00011118 0.00000000
17 0.00000000 0.00359884 0.00000000 0.00000000 -0.00814077
18 -0.00032456 0.00000000 -0.00011118 0.00119615 0.00000000
19 0.00000000 0.00878981 0.00000000 0.00000000 -0.00418762
20 0.00000000 0.06227555 0.00000000 0.00000000 -0.06094831
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
22 0.00026600 0.00000000 -0.00902934 -0.00083929 0.00000000
23 0.00000000 0.06227555 0.00000000 0.00000000 -0.06094831
24 -0.00110467 0.00000000 0.00083929 -0.00902934 0.00000000
25 0.00000000 0.01233691 0.00000000 0.00000000 -0.09750186
26 0.16414556 0.00000000 0.77841547 0.07235457 0.00000000
27 -0.30485227 0.00000000 -0.03235795 0.34811798 0.00000000
28 0.00000000 0.28030584 0.00000000 0.00000000 -0.44968531
29 0.07340813 0.00000000 0.34811798 0.03235795 0.00000000
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
31 0.07264118 0.00000000 0.35151349 0.03267356 0.00000000
32 -0.68167040 0.00000000 -0.07235457 0.77841547 0.00000000
33 0.00000000 0.28030584 0.00000000 0.00000000 -0.44968531
34 -0.30166725 0.00000000 -0.03267356 0.35151349 0.00000000
35 0.00000000 0.62030242 0.00000000 0.00000000 -1.02527152
36 0.00000000 -0.03656242 0.00000000 0.00000000 0.40790926
37 0.00000000 0.03980764 0.00000000 0.00000000 0.04564902
38 0.00000000 -0.55368023 0.00000000 0.00000000 -0.52770295
39 0.00000000 0.27495661 0.00000000 0.00000000 0.97440593
40 0.11241268 0.00000000 -0.53802790 -0.05001028 0.00000000
41 -0.46683197 0.00000000 0.05001028 -0.53802790 0.00000000
42 0.00000000 -0.43471471 0.00000000 0.00000000 -0.70512340
43 -0.40469659 0.00000000 1.94624529 0.18090562 0.00000000
44 1.68064056 0.00000000 -0.18090562 1.94624529 0.00000000
45 0.00000000 1.55450665 0.00000000 0.00000000 2.58766537
46 0.22435454 0.00000000 -1.17519366 -0.10923553 0.00000000
47 -0.93170871 0.00000000 0.10923553 -1.17519366 0.00000000
48 0.00000000 -0.90270155 0.00000000 0.00000000 -1.89604514
49 0.00000000 0.00359884 0.00000000 0.00000000 0.00814077
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
51 -0.00007815 0.00000000 0.00119615 0.00011118 0.00000000
52 0.00000000 0.00359884 0.00000000 0.00000000 0.00814077
53 0.00032456 0.00000000 -0.00011118 0.00119615 0.00000000
54 0.00000000 0.00878981 0.00000000 0.00000000 0.00418761
55 0.00000000 0.06227552 0.00000000 0.00000000 0.06094822
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 -0.00026600 0.00000000 -0.00902935 -0.00083929 0.00000000
58 0.00000000 0.06227552 0.00000000 0.00000000 0.06094822
59 0.00110467 0.00000000 0.00083929 -0.00902935 0.00000000
60 0.00000000 0.01233688 0.00000000 0.00000000 0.09750176
61 0.16414557 0.00000000 -0.77841542 -0.07235456 0.00000000
62 -0.30485229 0.00000000 0.03235794 -0.34811796 0.00000000
63 0.00000000 -0.28030583 0.00000000 0.00000000 -0.44968531
64 0.07340813 0.00000000 -0.34811796 -0.03235794 0.00000000
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
66 0.07264118 0.00000000 -0.35151347 -0.03267356 0.00000000
67 -0.68167044 0.00000000 0.07235456 -0.77841542 0.00000000
68 0.00000000 -0.28030583 0.00000000 0.00000000 -0.44968531
69 -0.30166726 0.00000000 0.03267356 -0.35151347 0.00000000
70 0.00000000 -0.62030239 0.00000000 0.00000000 -1.02527153
11 12 13 14 15
1 -2.07625287 1.94318894 0.07163580 0.00000000 0.00000000
2 -0.91043310 1.13240777 0.06126455 0.00000000 0.00000000
3 4.70447901 -5.34344201 -0.43182735 0.00000000 0.00000000
4 -0.37204842 0.64780719 0.09211583 0.00000000 0.00000000
5 0.00000000 0.00000000 0.00000000 1.54124260 -0.34911296
6 0.00000000 0.00000000 0.00000000 0.34911296 1.54124260
7 -0.00136878 -0.22272544 -1.35227462 0.00000000 0.00000000
8 0.00000000 0.00000000 0.00000000 -5.83055247 1.32070151
9 0.00000000 0.00000000 0.00000000 -1.32070151 -5.83055247
10 0.01886873 0.85786522 5.08379053 0.00000000 0.00000000
11 0.00000000 0.00000000 0.00000000 1.06029607 -0.24017186
12 0.00000000 0.00000000 0.00000000 0.24017186 1.06029607
13 -0.11063562 -0.72751585 -1.00975730 0.00000000 0.00000000
14 -0.04543954 0.03797466 0.02496622 0.00000000 0.00000000
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
16 0.00000000 0.00000000 0.00000000 0.02558194 -0.00579467
17 -0.04543954 0.03797466 0.02496622 0.00000000 0.00000000
18 0.00000000 0.00000000 0.00000000 0.00579467 0.02558194
19 -0.03394676 0.04510917 -0.03784397 0.00000000 0.00000000
20 -0.66032031 0.75442178 -0.04658594 0.00000000 0.00000000
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
22 0.00000000 0.00000000 0.00000000 -0.17027681 0.03857007
23 -0.66032031 0.75442178 -0.04658594 0.00000000 0.00000000
24 0.00000000 0.00000000 0.00000000 -0.03857007 -0.17027681
25 -0.74653734 0.71047330 0.51981960 0.00000000 0.00000000
26 0.00000000 0.00000000 0.00000000 2.28858263 -0.51839591
27 0.00000000 0.00000000 0.00000000 0.23183370 1.02348527
28 0.00293511 -0.13381496 -0.89232152 0.00000000 0.00000000
29 0.00000000 0.00000000 0.00000000 1.02348527 -0.23183370
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
31 0.00000000 0.00000000 0.00000000 1.00617387 -0.22791242
32 0.00000000 0.00000000 0.00000000 0.51839591 2.28858263
33 0.00293511 -0.13381496 -0.89232152 0.00000000 0.00000000
34 0.00000000 0.00000000 0.00000000 0.22791242 1.00617387
35 -0.01427621 -0.33165023 -1.95383201 0.00000000 0.00000000
36 -2.07625211 -1.94318991 0.07163584 0.00000000 0.00000000
37 -0.91043259 -1.13240816 0.06126456 0.00000000 0.00000000
38 4.70447666 5.34344406 -0.43182743 0.00000000 0.00000000
39 -0.37204821 -0.64780734 0.09211586 0.00000000 0.00000000
40 0.00000000 0.00000000 0.00000000 1.54124262 -0.34911296
41 0.00000000 0.00000000 0.00000000 0.34911296 1.54124262
42 0.00136896 -0.22272539 1.35227455 0.00000000 0.00000000
43 0.00000000 0.00000000 0.00000000 -5.83055254 1.32070153
44 0.00000000 0.00000000 0.00000000 -1.32070153 -5.83055254
45 -0.01886943 0.85786506 -5.08379027 0.00000000 0.00000000
46 0.00000000 0.00000000 0.00000000 1.06029610 -0.24017186
47 0.00000000 0.00000000 0.00000000 0.24017186 1.06029610
48 0.11063618 -0.72751576 1.00975724 0.00000000 0.00000000
49 -0.04543953 -0.03797468 0.02496622 0.00000000 0.00000000
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
51 0.00000000 0.00000000 0.00000000 -0.02558194 0.00579467
52 -0.04543953 -0.03797468 0.02496622 0.00000000 0.00000000
53 0.00000000 0.00000000 0.00000000 -0.00579467 -0.02558194
54 -0.03394674 -0.04510919 -0.03784397 0.00000000 0.00000000
55 -0.66031998 -0.75442207 -0.04658593 0.00000000 0.00000000
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 0.00000000 0.00000000 0.00000000 0.17027683 -0.03857008
58 -0.66031998 -0.75442207 -0.04658593 0.00000000 0.00000000
59 0.00000000 0.00000000 0.00000000 0.03857008 0.17027683
60 -0.74653702 -0.71047361 0.51981964 0.00000000 0.00000000
61 0.00000000 0.00000000 0.00000000 2.28858265 -0.51839591
62 0.00000000 0.00000000 0.00000000 0.23183370 1.02348528
63 -0.00293500 -0.13381494 0.89232148 0.00000000 0.00000000
64 0.00000000 0.00000000 0.00000000 1.02348528 -0.23183370
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
66 0.00000000 0.00000000 0.00000000 1.00617387 -0.22791243
67 0.00000000 0.00000000 0.00000000 0.51839591 2.28858265
68 -0.00293500 -0.13381494 0.89232148 0.00000000 0.00000000
69 0.00000000 0.00000000 0.00000000 0.22791243 1.00617387
70 0.01427649 -0.33165016 1.95383190 0.00000000 0.00000000
16 17 18 19 20
1 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
2 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
3 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
4 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
5 -1.60160535 -0.06079722 0.03840244 0.21938579 0.00000000
6 -0.06079722 1.60160535 -0.21938579 0.03840244 0.00000000
7 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
8 6.10188595 0.23162866 -0.15067705 -0.86078907 0.00000000
9 0.23162866 -6.10188595 0.86078907 -0.15067705 0.00000000
10 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
11 -1.27583119 -0.04843077 0.01444671 0.08253130 0.00000000
12 -0.04843077 1.27583119 -0.08253130 0.01444671 0.00000000
13 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
14 0.00000000 0.00000000 0.00000000 0.00000000 -0.09155850
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00018413
16 -0.00969151 -0.00036789 -0.01741960 -0.09951481 0.00000000
17 0.00000000 0.00000000 0.00000000 0.00000000 0.09155850
18 -0.00036789 0.00969151 0.09951481 -0.01741960 0.00000000
19 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
20 0.00000000 0.00000000 0.00000000 0.00000000 0.65522524
21 0.00000000 0.00000000 0.00000000 0.00000000 -0.00131771
22 0.07512809 0.00285188 0.12090200 0.69068990 0.00000000
23 0.00000000 0.00000000 0.00000000 0.00000000 -0.65522524
24 0.00285188 -0.07512809 -0.69068990 0.12090200 0.00000000
25 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
26 -2.35487420 -0.08939144 0.05544431 0.31674270 0.00000000
27 -0.03997707 1.05313176 -0.14165164 0.02479545 0.00000000
28 0.00000000 0.00000000 0.00000000 0.00000000 0.00501928
29 -1.05313176 -0.03997707 0.02479545 0.14165164 0.00000000
30 0.00000000 0.00000000 0.00000000 0.00000000 -0.00001009
31 -1.06513393 -0.04043267 0.02805264 0.16025936 0.00000000
32 -0.08939144 2.35487420 -0.31674270 0.05544431 0.00000000
33 0.00000000 0.00000000 0.00000000 0.00000000 -0.00501928
34 -0.04043267 1.06513393 -0.16025936 0.02805264 0.00000000
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69 -1.63757699 0.00000000 0.00000000 0.00000000 0.00000000
70 0.00000000 -3.76881557 3.30698773 0.08754759 -0.42468474
-----------------------------------------
UHF spin-down orbital coefficients
-----------------------------------------
1 2 3 4 5
1 0.51177590 0.53377836 0.04537731 0.12557653 0.00000000
2 0.00068726 0.04046931 0.25099875 -0.28422371 0.00000000
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17 0.00550111 0.00712868 0.01888720 -0.01554441 0.00000000
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68 0.00000000 1.61939184 1.65047279 -0.02267802 -0.28638628
69 1.62799199 0.00000000 0.00000000 0.00000000 0.00000000
70 0.00000000 3.74940984 3.19595076 0.08774735 -0.42493131
---------------------------------------
UHF spin-up orbital energies
---------------------------------------
1
1 -0.57242189
2 -0.43217271
3 0.23404081
4 0.26086678
5 0.40767900
6 0.40767900
7 0.48117810
8 0.57534726
9 0.57534726
10 0.84305444
11 1.12143381
12 1.17668094
13 1.58340786
14 1.80259591
15 1.80259591
16 1.86514988
17 1.86514988
18 1.86822787
19 1.86822787
20 2.01627864
21 2.01627864
22 2.05591592
23 2.11643608
24 2.11643608
25 2.24053075
26 2.42158141
27 2.42158141
28 3.01941424
29 3.04588399
30 3.15968926
31 4.37658287
32 4.37658287
33 4.45789969
34 4.50527297
35 4.50527297
36 4.71333765
37 5.92608754
38 5.92608754
39 5.98963288
40 6.02153852
41 6.02153852
42 6.05278276
43 6.05278276
44 6.05745044
45 6.05745044
46 6.08666490
47 6.08666490
48 6.24015707
49 6.24015707
50 6.68209408
51 8.03159641
52 8.03159641
53 8.09185266
54 8.09185266
55 8.15807039
56 8.15807039
57 8.26591599
58 8.39021048
59 8.39021048
60 9.04949915
61 9.61764174
62 9.68040332
63 9.68771208
64 9.68771208
65 9.73729140
66 9.73729140
67 9.91375020
68 9.95491931
69 22.58699222
70 23.12150935
---------------------------------------
UHF spin-down orbital energies
---------------------------------------
1
1 0.01111577
2 0.11283923
3 0.32249008
4 0.38660247
5 0.47756043
6 0.47756043
7 0.57909810
8 0.64238987
9 0.64238987
10 0.90453650
11 1.22568318
12 1.26077534
13 1.64665038
14 1.86844389
15 1.86844389
16 1.92173099
17 1.92173099
18 1.93598971
19 1.93598971
20 2.06221255
21 2.06221255
22 2.13137169
23 2.16198024
24 2.16198024
25 2.29623991
26 2.46564083
27 2.46564083
28 3.09148545
29 3.09698527
30 3.23377068
31 4.42746631
32 4.42746631
33 4.51233182
34 4.55406089
35 4.55406089
36 4.75643556
37 5.96006644
38 5.96006644
39 6.02292374
40 6.05456375
41 6.05456375
42 6.08539218
43 6.08539218
44 6.09001988
45 6.09001988
46 6.11913851
47 6.11913851
48 6.27257774
49 6.27257774
50 6.71778738
51 8.07799044
52 8.07799044
53 8.13776191
54 8.13776191
55 8.20349042
56 8.20349042
57 8.31092690
58 8.43400648
59 8.43400648
60 9.09061766
61 9.68218340
62 9.73259996
63 9.73259996
64 9.73507509
65 9.78154027
66 9.78154027
67 9.95713649
68 10.00395441
69 22.59968664
70 23.13459413
Total CPU time for UHF = 1.354 seconds
AO to MO transformation... Please be patient
Total CPU time for AO to MO transformation = 14.987 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 | 0.680862 | 18.527205 |
| 2 | 0.715190 | 19.461304 |
| 3 | 0.834756 | 22.714865 |
| 4 | 0.853532 | 23.225779 |
| 5 | 0.861934 | 23.454425 |
| 6 | 0.861934 | 23.454425 |
| 7 | 0.959018 | 26.096206 |
| 8 | 0.995107 | 27.078234 |
| 9 | 0.995107 | 27.078234 |
| 10 | 1.072885 | 29.194687 |
| 11 | 1.072885 | 29.194687 |
| 12 | 1.095035 | 29.797425 |
| 13 | 1.176074 | 32.002616 |
| 14 | 1.176074 | 32.002616 |
| 15 | 1.313880 | 35.752497 |
| 16 | 1.438650 | 39.147674 |
| 17 | 1.593477 | 43.360720 |
| 18 | 1.632400 | 44.419857 |
| 19 | 1.747039 | 47.539349 |
| 20 | 1.786848 | 48.622619 |
-------------------------------------------------------------
*** 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| -15.576393 0.302476| 0.191258 -0.954336| 0.957549 0.978161| -15.393254 -0.631018|
| 2| -11.760018 3.070512| -0.007691 -0.720425| 0.965051 0.983096| -11.767441 2.362265|
| 3| 6.368575 8.775402| -0.155597 -0.856372| 0.994348 0.973889| 6.213858 7.941391|
| 4| 7.098547 10.519989| -0.138891 -1.193635| 0.994592 0.962802| 6.960407 9.370755|
| 5| 11.093511 12.995081| -0.359751 -0.655921| 0.988240 0.977361| 10.737990 12.354009|
| 6| 11.093511 12.995081| -0.359751 -0.655921| 0.988240 0.977361| 10.737990 12.354009|
| 7| 13.093523 15.758062| -0.461773 -0.844030| 0.985563 0.969887| 12.638417 14.939448|
| 8| 15.655996 17.480319| -0.366851 -0.690177| 0.988030 0.968210| 15.293537 16.812082|
| 9| 15.655996 17.480319| -0.366851 -0.690177| 0.988030 0.968210| 15.293537 16.812082|
| 10| 22.940680 24.613692| -0.522973 -0.785087| 0.971902 0.834260| 22.432402 23.958725|
| 11| 30.515768 33.352538| -0.304835 -2.395567| 0.280455 0.238329| 30.430276 32.781605|
| 12| 32.019119 34.307445| -1.002396 -0.775985| 0.561922 0.397366| 31.455851 33.999094|
| 13| 43.086722 44.807639| 0.808794 0.524926| 0.167192 0.151056| 43.221946 44.886932|
| 14| 49.051133 50.842948| -0.783464 -0.870091| 0.921905 0.882939| 48.328854 50.074711|
| 15| 49.051133 50.842948| -0.783464 -0.870091| 0.921905 0.882939| 48.328854 50.074711|
| 16| 50.753313 52.292964| -1.118447 -0.363825| 0.606852 0.862449| 50.074581 51.979184|
| 17| 50.753313 52.292964| -1.118447 -0.363825| 0.606852 0.862449| 50.074581 51.979184|
| 18| 50.837070 52.680963| -0.268990 -1.416940| 0.867124 0.566770| 50.603822 51.877885|
| 19| 50.837070 52.680963| -0.268990 -1.416940| 0.867124 0.566770| 50.603822 51.877885|
| 20| 54.865736 56.115662| -0.495732 -0.588760| 0.942562 0.936309| 54.398478 55.564401|
| 21| 54.865736 56.115662| -0.495732 -0.588760| 0.942562 0.936309| 54.398478 55.564401|
| 22| 55.944322 57.997578| -2.500768 -1.952341| 0.287486 0.553273| 55.225387 56.917399|
| 23| 57.591159 58.830479| -0.628739 -0.738845| 0.947342 0.940741| 56.995528 58.135417|
| 24| 57.591159 58.830479| -0.628739 -0.738845| 0.947342 0.940741| 56.995528 58.135417|
| 25| 60.967947 62.483871| -0.168933 -1.312185| 0.356903 0.575560| 60.907654 61.728630|
| 26| 65.894586 67.093505| -1.194221 -1.224397| 0.774053 0.813741| 64.970196 66.097163|
| 27| 65.894586 67.093505| -1.194221 -1.224397| 0.774053 0.813741| 64.970196 66.097163|
| 28| 82.162446 84.123604| 1.023371 -0.947326| 0.101553 0.087473| 82.266373 84.040738|
| 29| 82.882725 84.273262| 1.555717 0.288629| 0.154752 0.098068| 83.123475 84.301567|
| 30| 85.979524 87.995382| 0.417962 -1.499126| 0.053278 0.044434| 86.001792 87.928770|
| 31| 119.092886 120.477495| -0.458435 -0.196847| 0.653969 0.410656| 118.793084 120.396659|
| 32| 119.092886 120.477495| -0.458435 -0.196847| 0.653969 0.410656| 118.793084 120.396659|
| 33| 121.305629 122.786803| -0.354777 -0.368134| 0.647796 0.636631| 121.075806 122.552437|
| 34| 122.594722 123.922309| -0.809402 -0.929903| 0.633137 0.726944| 122.082259 123.246321|
| 35| 122.594722 123.922309| -0.809402 -0.929903| 0.633137 0.726944| 122.082259 123.246321|
| 36| 128.256450 129.429204| -0.861048 -0.898493| 0.816922 0.778682| 127.553041 128.729564|
| 37| 161.257056 162.181669| -0.497961 -0.512571| 0.920163 0.886936| 160.798851 161.727051|
| 38| 161.257056 162.181669| -0.497961 -0.512571| 0.920163 0.886936| 160.798851 161.727051|
| 39| 162.986212 163.892103| -0.230301 -0.216337| 0.900733 0.889673| 162.778773 163.699633|
| 40| 163.854409 164.753071| -0.731932 -0.767244| 0.955218 0.951860| 163.155254 164.022763|
| 41| 163.854409 164.753071| -0.731932 -0.767244| 0.955218 0.951860| 163.155254 164.022763|
| 42| 164.704608 165.591956| -0.800118 -0.840916| 0.959212 0.956892| 163.937125 164.787290|
| 43| 164.704608 165.591956| -0.800118 -0.840916| 0.959212 0.956892| 163.937125 164.787290|
| 44| 164.831622 165.717882| -0.803752 -0.844697| 0.958875 0.956528| 164.060924 164.909906|
| 45| 164.831622 165.717882| -0.803752 -0.844697| 0.958875 0.956528| 164.060924 164.909906|
| 46| 165.626588 166.510240| -0.814949 -0.854550| 0.953444 0.950624| 164.849580 165.697884|
| 47| 165.626588 166.510240| -0.814949 -0.854550| 0.953444 0.950624| 164.849580 165.697884|
| 48| 169.803323 170.685534| -0.967782 -1.020895| 0.922495 0.911792| 168.910549 169.754690|
| 49| 169.803323 170.685534| -0.967782 -1.020895| 0.922495 0.911792| 168.910549 169.754690|
| 50| 181.829042 182.800306| 0.025331 -0.016146| 0.162548 0.199262| 181.833159 182.797088|
| 51| 218.550870 219.813316| -0.877552 -1.581338| 0.173582 0.440181| 218.398544 219.117241|
| 52| 218.550870 219.813316| -0.877552 -1.581338| 0.173582 0.440181| 218.398544 219.117241|
| 53| 220.190526 221.439781| -2.251140 -2.422522| 0.775346 0.642028| 218.445114 219.884453|
| 54| 220.190526 221.439781| -2.251140 -2.422522| 0.775346 0.642028| 218.445114 219.884453|
| 55| 221.992403 223.228344| -2.326147 -2.456223| 0.807600 0.772717| 220.113805 221.330379|
| 56| 221.992403 223.228344| -2.326147 -2.456223| 0.807600 0.772717| 220.113805 221.330379|
| 57| 224.927031 226.151840| -3.487986 -2.337911| 0.106450 0.404490| 224.555734 225.206178|
| 58| 228.309256 229.501006| -3.276972 -3.938214| 0.325920 0.158221| 227.241226 228.877899|
| 59| 228.309256 229.501006| -3.276972 -3.938214| 0.325920 0.158221| 227.241226 228.877899|
| 60| 246.249415 247.368306| -3.266244 -3.117477| 0.451874 0.449602| 244.773485 245.966683|
| 61| 261.709362 263.465630| -2.607306 -2.809457| 0.302605 0.346889| 260.920379 262.491061|
| 62| 263.417191 264.837534| -2.323818 -1.803463| 0.882052 0.818772| 261.367462 263.360909|
| 63| 263.616073 264.837534| -1.771521 -1.803463| 0.745078 0.818772| 262.296152 263.360909|
| 64| 263.616073 264.904886| -1.771521 -2.395262| 0.745078 0.856444| 262.296152 262.853478|
| 65| 264.965195 266.169268| -1.737666 -1.601803| 0.459572 0.629736| 264.166612 265.160555|
| 66| 264.965195 266.169268| -1.737666 -1.601803| 0.459572 0.629736| 264.166612 265.160555|
| 67| 269.766884 270.947485| -1.380711 -1.544761| 0.383146 0.457995| 269.237869 270.239992|
| 68| 270.887152 272.221465| -2.263458 -2.460126| 0.777712 0.760455| 269.126834 270.350651|
| 69| 614.623364 614.968797| -0.902111 -0.905297| 0.971092 0.970888| 613.747331 614.089855|
| 70| 629.168316 629.524371| -1.647248 -1.650368| 0.876555 0.874223| 627.724413 628.081581|
--------------------------------------------------------------------------------------------------------------------------------
UG0W0 HOMO energy: 0.000000 eV
UG0W0 LUMO energy: -0.631018 eV
UG0W0 HOMO-LUMO gap : -0.631018 eV
--------------------------------------------------------------------------------------------------------------------------------
RPA@UG0W0 total energy : -1.013943 au
RPA@UG0W0 correlation energy: -0.029346 au
GM@UG0W0 total energy : -1.040676 au
GM@UG0W0 correlation energy: -0.056079 au
--------------------------------------------------------------------------------------------------------------------------------
-------------------------------------------------------------
BSE@UGW calculation: spin-flip manifold
-------------------------------------------------------------
| State | Excitation energy (au) | Excitation energy (eV) |
-------------------------------------------------------------
| 1 | -0.021323 | -0.580237 |
| 2 | 0.025194 | 0.685565 |
| 3 | 0.281113 | 7.649482 |
| 4 | 0.336114 | 9.146128 |
| 5 | 0.417241 | 11.353698 |
| 6 | 0.440391 | 11.983644 |
| 7 | 0.528418 | 14.378998 |
| 8 | 0.528418 | 14.378998 |
| 9 | 0.600466 | 16.339514 |
| 10 | 0.603761 | 16.429165 |
| 11 | 0.603761 | 16.429165 |
| 12 | 0.622747 | 16.945797 |
| 13 | 0.647230 | 17.612036 |
| 14 | 0.744977 | 20.271853 |
| 15 | 0.790054 | 21.498459 |
| 16 | 0.790054 | 21.498459 |
| 17 | 0.876238 | 23.843657 |
| 18 | 0.876238 | 23.843657 |
| 19 | 1.007560 | 27.417106 |
| 20 | 1.124194 | 30.590887 |
-------------------------------------------------------------
-------------------------------------------------------------
Excitation n. 1: -0.580237 eV f = 0.0000 <S**2> = 0.0106
-------------------------------------------------------------
1A -> 2B = 0.326213
1A -> 4B = 0.220725
2A -> 1B = -0.875080
2A -> 3B = 0.264882
-------------------------------------------------------------
Excitation n. 2: 0.685565 eV f = 0.0000 <S**2> = 1.9964
-------------------------------------------------------------
1A -> 1B = 0.672983
1A -> 3B = -0.238086
2A -> 2B = -0.603086
2A -> 4B = -0.341013
-------------------------------------------------------------
Excitation n. 3: 7.649482 eV f = 0.0000 <S**2> = 0.1563
-------------------------------------------------------------
1A -> 1B = 0.656412
1A -> 3B = -0.136455
1A -> 7B = 0.124208
2A -> 2B = 0.724904
-------------------------------------------------------------
Excitation n. 4: 9.146128 eV f = 0.0000 <S**2> = 0.2203
-------------------------------------------------------------
1A -> 2B = 0.772835
1A -> 4B = 0.324272
2A -> 1B = 0.455816
2A -> 3B = 0.226181
2A -> 7B = 0.179816
-------------------------------------------------------------
Excitation n. 5: 11.353698 eV f = 0.0000 <S**2> = 0.9165
-------------------------------------------------------------
1A -> 2B = -0.410788
1A -> 4B = 0.205851
2A -> 1B = 0.160000
2A -> 3B = 0.857186
2A -> 7B = -0.129955
-------------------------------------------------------------
Excitation n. 6: 11.983644 eV f = 0.0000 <S**2> = 0.9628
-------------------------------------------------------------
1A -> 1B = -0.307111
1A -> 3B = -0.438654
2A -> 2B = 0.291829
2A -> 4B = -0.779540
-------------------------------------------------------------
Excitation n. 7: 14.378998 eV f = 0.0000 <S**2> = 1.0000
-------------------------------------------------------------
1A -> 8B = 0.204695
1A -> 9B = -0.174893
2A -> 5B = 0.949717
2A -> 6B = 0.147967
-------------------------------------------------------------
Excitation n. 8: 14.378998 eV f = 0.0000 <S**2> = 1.0000
-------------------------------------------------------------
1A -> 8B = 0.174893
1A -> 9B = 0.204695
2A -> 5B = 0.147967
2A -> 6B = -0.949717
-------------------------------------------------------------
Excitation n. 9: 16.339514 eV f = 0.0000 <S**2> = 0.9467
-------------------------------------------------------------
1A -> 1B = -0.144716
1A -> 3B = -0.834664
1A -> 7B = 0.161948
2A -> 2B = -0.117399
2A -> 4B = 0.488102
-------------------------------------------------------------
Excitation n. 10: 16.429165 eV f = 0.0000 <S**2> = 1.0000
-------------------------------------------------------------
1A -> 5B = 0.782868
1A -> 6B = -0.103319
2A -> 8B = 0.555944
2A -> 9B = -0.249119
-------------------------------------------------------------
Excitation n. 11: 16.429165 eV f = 0.0000 <S**2> = 1.0000
-------------------------------------------------------------
1A -> 5B = 0.103319
1A -> 6B = 0.782868
2A -> 8B = -0.249119
2A -> 9B = -0.555944
-------------------------------------------------------------
Excitation n. 12: 16.945797 eV f = 0.0000 <S**2> = 0.9999
-------------------------------------------------------------
1A -> 2B = 0.348220
1A -> 4B = -0.539883
2A -> 3B = 0.186765
2A -> 7B = -0.732182
-------------------------------------------------------------
Excitation n. 13: 17.612036 eV f = 0.0000 <S**2> = 0.8671
-------------------------------------------------------------
1A -> 4B = 0.697261
1A -> 10B = -0.163508
2A -> 3B = -0.316021
2A -> 7B = -0.614864
-------------------------------------------------------------
Excitation n. 14: 20.271853 eV f = 0.0000 <S**2> = 0.9505
-------------------------------------------------------------
1A -> 3B = -0.154101
1A -> 7B = -0.921054
2A -> 2B = 0.106764
2A -> 10B = -0.315435
-------------------------------------------------------------
Excitation n. 15: 21.498459 eV f = 0.0000 <S**2> = 1.0000
-------------------------------------------------------------
1A -> 5B = 0.601345
1A -> 6B = 0.109264
2A -> 8B = -0.587713
2A -> 9B = 0.528319
-------------------------------------------------------------
Excitation n. 16: 21.498459 eV f = 0.0000 <S**2> = 1.0000
-------------------------------------------------------------
1A -> 5B = 0.109264
1A -> 6B = -0.601345
2A -> 8B = -0.528319
2A -> 9B = -0.587713
-------------------------------------------------------------
Excitation n. 17: 23.843657 eV f = 0.0000 <S**2> = 1.0000
-------------------------------------------------------------
1A -> 8B = -0.960122
2A -> 5B = 0.230439
2A -> 6B = -0.144622
-------------------------------------------------------------
Excitation n. 18: 23.843657 eV f = 0.0000 <S**2> = 1.0000
-------------------------------------------------------------
1A -> 9B = -0.960122
2A -> 5B = -0.144622
2A -> 6B = -0.230439
-------------------------------------------------------------
Excitation n. 19: 27.417106 eV f = 0.0000 <S**2> = 0.9995
-------------------------------------------------------------
1A -> 7B = 0.309237
1A -> 11B = 0.115057
2A -> 10B = -0.935372
-------------------------------------------------------------
Excitation n. 20: 30.590887 eV f = 0.0000 <S**2> = 0.9992
-------------------------------------------------------------
1A -> 4B = -0.120392
1A -> 10B = -0.938231
2A -> 7B = 0.151836
2A -> 11B = 0.262565
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 = -0.9845967315
-------------------------------------------------------------------------------
Total CPU time for G0W0 = 0.479 seconds
Total CPU time for QuAcK = 17.930 seconds
Reference in New Issue Copy Permalink