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sfBSE/output/H2/BSE/h2_bse_12.out
EnzoMonino 79ebaaf3aa BSE output H2
2021-01-18 09:35:59 +01:00

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210 significant shell pairs computed in 0.000106 seconds
0
Computed Electron repulsion integrals Integrals in parallel in 3.599833 seconds
******************************************************************************************
* QuAcK QuAcK QuAcK *
* __ __ __ __ __ __ __ __ __ *
* <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ *
* ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / *
*|--------------------------------------------------------------------------------------|*
******************************************************************************************
----------------------
Number of atoms 2
----------------------
----------------------
Number of spin-up electron 1
Number of spin-down electron 1
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 1.9842124317
------------------
Nuclear repulsion energy = 0.5039782959
------------------
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 = 1.208 seconds
Lowdin orthogonalization
************************************************
* Unrestricted Hartree-Fock calculation *
************************************************
----------------------------------------------------------
| # | E(UHF) | Ex(UHF) | Conv |
----------------------------------------------------------
| 1 | -1.0441996663 | -0.6675542760 | 1.000000 |
| 2 | -1.0899069942 | -0.5897011019 | 0.020170 |
| 3 | -1.0919650006 | -0.5735415507 | 0.007390 |
| 4 | -1.0922704248 | -0.5696607818 | 0.005509 |
| 5 | -1.0924479015 | -0.5684007725 | 0.004671 |
| 6 | -1.0925835013 | -0.5677903383 | 0.004096 |
| 7 | -1.0926898633 | -0.5673940912 | 0.003624 |
| 8 | -1.0927736870 | -0.5671005882 | 0.003217 |
| 9 | -1.0928399129 | -0.5668727637 | 0.002860 |
| 10 | -1.0928923332 | -0.5666931230 | 0.002545 |
| 11 | -1.0929338872 | -0.5665506960 | 0.002266 |
| 12 | -1.0929668659 | -0.5664375295 | 0.002019 |
| 13 | -1.0929930635 | -0.5663475202 | 0.001800 |
| 14 | -1.0930138897 | -0.5662758872 | 0.001605 |
| 15 | -1.0930304556 | -0.5662188560 | 0.001431 |
| 16 | -1.0930436389 | -0.5661734367 | 0.001277 |
| 17 | -1.0930541341 | -0.5661372568 | 0.001139 |
| 18 | -1.0930624920 | -0.5661084316 | 0.001017 |
| 19 | -1.0930691493 | -0.5660854627 | 0.000907 |
| 20 | -1.0930744530 | -0.5660671583 | 0.000810 |
| 21 | -1.0930786791 | -0.5660525699 | 0.000723 |
| 22 | -1.0930820468 | -0.5660409421 | 0.000645 |
| 23 | -1.0930847308 | -0.5660316737 | 0.000576 |
| 24 | -1.0930868701 | -0.5660242855 | 0.000514 |
| 25 | -1.0930885752 | -0.5660183959 | 0.000459 |
| 26 | -1.0930899344 | -0.5660137009 | 0.000410 |
| 27 | -1.0930910180 | -0.5660099579 | 0.000366 |
| 28 | -1.0930918817 | -0.5660069740 | 0.000327 |
| 29 | -1.0930925703 | -0.5660045951 | 0.000292 |
| 30 | -1.0930931192 | -0.5660026986 | 0.000260 |
| 31 | -1.0930935569 | -0.5660011866 | 0.000233 |
| 32 | -1.0930939058 | -0.5659999812 | 0.000208 |
| 33 | -1.0930941839 | -0.5659990201 | 0.000185 |
| 34 | -1.0930944057 | -0.5659982539 | 0.000166 |
| 35 | -1.0930945825 | -0.5659976430 | 0.000148 |
| 36 | -1.0930947234 | -0.5659971560 | 0.000132 |
| 37 | -1.0930948358 | -0.5659967677 | 0.000118 |
| 38 | -1.0930949254 | -0.5659964581 | 0.000105 |
| 39 | -1.0930949968 | -0.5659962113 | 0.000094 |
| 40 | -1.0930950538 | -0.5659960146 | 0.000084 |
| 41 | -1.0930950992 | -0.5659958577 | 0.000075 |
| 42 | -1.0930951354 | -0.5659957326 | 0.000067 |
| 43 | -1.0930951643 | -0.5659956329 | 0.000060 |
| 44 | -1.0930951873 | -0.5659955534 | 0.000053 |
| 45 | -1.0930952056 | -0.5659954900 | 0.000048 |
| 46 | -1.0930952202 | -0.5659954394 | 0.000043 |
| 47 | -1.0930952319 | -0.5659953991 | 0.000038 |
| 48 | -1.0930952412 | -0.5659953670 | 0.000034 |
| 49 | -1.0930952486 | -0.5659953414 | 0.000030 |
| 50 | -1.0930952545 | -0.5659953210 | 0.000027 |
| 51 | -1.0930952592 | -0.5659953047 | 0.000024 |
| 52 | -1.0930952630 | -0.5659952917 | 0.000022 |
| 53 | -1.0930952660 | -0.5659952814 | 0.000019 |
| 54 | -1.0930952684 | -0.5659952731 | 0.000017 |
| 55 | -1.0930952703 | -0.5659952666 | 0.000015 |
| 56 | -1.0930952718 | -0.5659952613 | 0.000014 |
| 57 | -1.0930952730 | -0.5659952571 | 0.000012 |
| 58 | -1.0930952740 | -0.5659952538 | 0.000011 |
| 59 | -1.0930952747 | -0.5659952511 | 0.000010 |
| 60 | -1.0930952754 | -0.5659952490 | 0.000009 |
| 61 | -1.0930952758 | -0.5659952473 | 0.000008 |
| 62 | -1.0930952762 | -0.5659952460 | 0.000007 |
| 63 | -1.0930952765 | -0.5659952449 | 0.000006 |
| 64 | -1.0930952768 | -0.5659952440 | 0.000006 |
| 65 | -1.0930952770 | -0.5659952434 | 0.000005 |
| 66 | -1.0930952771 | -0.5659952428 | 0.000004 |
| 67 | -1.0930952773 | -0.5659952424 | 0.000004 |
| 68 | -1.0930952774 | -0.5659952420 | 0.000004 |
| 69 | -1.0930952775 | -0.5659952418 | 0.000003 |
| 70 | -1.0930952775 | -0.5659952415 | 0.000003 |
| 71 | -1.0930952776 | -0.5659952414 | 0.000003 |
| 72 | -1.0930952776 | -0.5659952412 | 0.000002 |
| 73 | -1.0930952776 | -0.5659952411 | 0.000002 |
| 74 | -1.0930952777 | -0.5659952410 | 0.000002 |
| 75 | -1.0930952777 | -0.5659952410 | 0.000002 |
| 76 | -1.0930952777 | -0.5659952409 | 0.000001 |
| 77 | -1.0930952777 | -0.5659952409 | 0.000001 |
| 78 | -1.0930952777 | -0.5659952408 | 0.000001 |
| 79 | -1.0930952777 | -0.5659952408 | 0.000001 |
| 80 | -1.0930952777 | -0.5659952408 | 0.000001 |
| 81 | -1.0930952777 | -0.5659952408 | 0.000001 |
| 82 | -1.0930952778 | -0.5659952407 | 0.000001 |
| 83 | -1.0930952778 | -0.5659952407 | 0.000001 |
| 84 | -1.0930952778 | -0.5659952407 | 0.000001 |
| 85 | -1.0930952778 | -0.5659952407 | 0.000001 |
| 86 | -1.0930952778 | -0.5659952407 | 0.000000 |
| 87 | -1.0930952778 | -0.5659952407 | 0.000000 |
| 88 | -1.0930952778 | -0.5659952407 | 0.000000 |
| 89 | -1.0930952778 | -0.5659952407 | 0.000000 |
| 90 | -1.0930952778 | -0.5659952407 | 0.000000 |
| 91 | -1.0930952778 | -0.5659952407 | 0.000000 |
| 92 | -1.0930952778 | -0.5659952407 | 0.000000 |
| 93 | -1.0930952778 | -0.5659952407 | 0.000000 |
| 94 | -1.0930952778 | -0.5659952407 | 0.000000 |
| 95 | -1.0930952778 | -0.5659952407 | 0.000000 |
| 96 | -1.0930952778 | -0.5659952407 | 0.000000 |
| 97 | -1.0930952778 | -0.5659952407 | 0.000000 |
| 98 | -1.0930952778 | -0.5659952407 | 0.000000 |
| 99 | -1.0930952778 | -0.5659952407 | 0.000000 |
| 100 | -1.0930952778 | -0.5659952407 | 0.000000 |
----------------------------------------------------------
-------------------------------------------------
Summary
-------------------------------------------------
One-electron energy: -2.1630688143 au
One-electron a energy: -1.0815344072 au
One-electron b energy: -1.0815344072 au
Kinetic energy: 0.8915150045 au
Kinetic a energy: 0.4457575022 au
Kinetic b energy: 0.4457575022 au
Potential energy: -3.0545838188 au
Potential a energy: -1.5272919094 au
Potential b energy: -1.5272919094 au
-------------------------------------------------
Two-electron energy: 0.5659952407 au
Two-electron aa energy: 0.0000000000 au
Two-electron ab energy: 0.5659952407 au
Two-electron bb energy: 0.0000000000 au
Hartree energy: 1.1319904814 au
Hartree aa energy: 0.2829976203 au
Hartree ab energy: 0.5659952407 au
Hartree bb energy: 0.2829976203 au
Exchange energy: -0.5659952407 au
Exchange a energy: -0.2829976203 au
Exchange b energy: -0.2829976203 au
-------------------------------------------------
Electronic energy: -1.5970735737 au
Nuclear repulsion: 0.5039782959 au
UHF energy: -1.0930952778 au
-------------------------------------------------
UHF HOMO a energy: -14.028535 eV
UHF LUMO a energy: 2.776149 eV
UHF HOMOa-LUMOa gap: 16.804684 eV
-------------------------------------------------
UHF HOMO b energy: -14.028535 eV
UHF LUMO b energy: 2.776149 eV
UHF HOMOb-LUMOb gap : 16.804684 eV
-------------------------------------------------
S (exact) : 1.000000
S : 1.000000
<S**2> (exact) : 0.000000
<S**2> : 0.000000
-------------------------------------------------
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 0.71022419 0.49626788 -0.09788983 -0.21521230 0.00000000
2 -0.02900075 0.07669122 -0.19667968 0.34962699 0.00000000
3 -0.07978020 -0.54444533 1.70771058 -1.92781679 0.00000000
4 -0.06905153 1.68216068 -1.12725176 2.66225495 0.00000000
5 0.00000000 0.00000000 0.00000000 0.00000000 0.46403925
6 0.00000000 0.00000000 0.00000000 0.00000000 0.09015838
7 0.00555529 0.02399732 0.01456943 0.11583544 0.00000000
8 0.00000000 0.00000000 0.00000000 0.00000000 -1.66457775
9 0.00000000 0.00000000 0.00000000 0.00000000 -0.32341151
10 -0.00049053 -0.09145187 -0.03332176 -0.35064928 0.00000000
11 0.00000000 0.00000000 0.00000000 0.00000000 0.84949507
12 0.00000000 0.00000000 0.00000000 0.00000000 0.16504875
13 0.02458884 0.06905851 0.01785723 0.51487411 0.00000000
14 0.00108809 0.00489056 -0.01595544 0.01228068 0.00000000
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
16 0.00000000 0.00000000 0.00000000 0.00000000 0.00471440
17 0.00108809 0.00489056 -0.01595544 0.01228068 0.00000000
18 0.00000000 0.00000000 0.00000000 0.00000000 0.00091596
19 0.00203184 0.00782315 -0.01686303 0.02293252 0.00000000
20 -0.00041574 0.06269655 -0.20427261 0.21043583 0.00000000
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
22 0.00000000 0.00000000 0.00000000 0.00000000 -0.00657087
23 -0.00041574 0.06269655 -0.20427261 0.21043583 0.00000000
24 0.00000000 0.00000000 0.00000000 0.00000000 -0.00127666
25 0.00435436 0.10085063 -0.18026167 0.35432972 0.00000000
26 0.00000000 0.00000000 0.00000000 0.00000000 0.67335502
27 0.00000000 0.00000000 0.00000000 0.00000000 0.05850736
28 0.00186183 0.01694133 0.00725809 0.07136449 0.00000000
29 0.00000000 0.00000000 0.00000000 0.00000000 0.30113352
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
31 0.00000000 0.00000000 0.00000000 0.00000000 0.30522056
32 0.00000000 0.00000000 0.00000000 0.00000000 0.13082643
33 0.00186183 0.01694133 0.00725809 0.07136449 0.00000000
34 0.00000000 0.00000000 0.00000000 0.00000000 0.05930143
35 0.00482028 0.05322692 0.01900926 0.21325103 0.00000000
36 0.71022642 -0.49626656 -0.09788976 0.21521214 0.00000000
37 -0.02900063 -0.07669117 -0.19668007 -0.34962631 0.00000000
38 -0.07977979 0.54444322 1.70771363 1.92781316 0.00000000
39 -0.06905121 -1.68215916 -1.12725788 -2.66225321 0.00000000
40 0.00000000 0.00000000 0.00000000 0.00000000 0.46403955
41 0.00000000 0.00000000 0.00000000 0.00000000 0.09015844
42 -0.00555527 0.02399724 -0.01456928 0.11583564 0.00000000
43 0.00000000 0.00000000 0.00000000 0.00000000 -1.66457877
44 0.00000000 0.00000000 0.00000000 0.00000000 -0.32341171
45 0.00049052 -0.09145160 0.03332127 -0.35064990 0.00000000
46 0.00000000 0.00000000 0.00000000 0.00000000 0.84949602
47 0.00000000 0.00000000 0.00000000 0.00000000 0.16504894
48 -0.02458881 0.06905819 -0.01785669 0.51487462 0.00000000
49 0.00108809 -0.00489054 -0.01595547 -0.01228065 0.00000000
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
51 0.00000000 0.00000000 0.00000000 0.00000000 -0.00471439
52 0.00108809 -0.00489054 -0.01595547 -0.01228065 0.00000000
53 0.00000000 0.00000000 0.00000000 0.00000000 -0.00091596
54 0.00203184 -0.00782312 -0.01686307 -0.02293249 0.00000000
55 -0.00041574 -0.06269634 -0.20427292 -0.21043533 0.00000000
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 0.00000000 0.00000000 0.00000000 0.00000000 0.00657085
58 -0.00041574 -0.06269634 -0.20427292 -0.21043533 0.00000000
59 0.00000000 0.00000000 0.00000000 0.00000000 0.00127665
60 0.00435437 -0.10085043 -0.18026218 -0.35432931 0.00000000
61 0.00000000 0.00000000 0.00000000 0.00000000 0.67335544
62 0.00000000 0.00000000 0.00000000 0.00000000 0.05850739
63 -0.00186182 0.01694128 -0.00725800 0.07136461 0.00000000
64 0.00000000 0.00000000 0.00000000 0.00000000 0.30113371
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
66 0.00000000 0.00000000 0.00000000 0.00000000 0.30522075
67 0.00000000 0.00000000 0.00000000 0.00000000 0.13082651
68 -0.00186182 0.01694128 -0.00725800 0.07136461 0.00000000
69 0.00000000 0.00000000 0.00000000 0.00000000 0.05930147
70 -0.00482027 0.05322680 -0.01900896 0.21325130 0.00000000
6 7 8 9 10
1 0.00000000 -0.17808627 0.00000000 0.00000000 0.31498692
2 0.00000000 -0.10149537 0.00000000 0.00000000 0.09991618
3 0.00000000 1.14862854 0.00000000 0.00000000 6.36536911
4 0.00000000 -0.41683181 0.00000000 0.00000000 1.02034804
5 0.09015838 0.00000000 -0.63777789 -0.13525821 0.00000000
6 -0.46403925 0.00000000 -0.13525821 0.63777789 0.00000000
7 0.00000000 -0.64682047 0.00000000 0.00000000 0.41993199
8 -0.32341151 0.00000000 2.34431815 0.49717665 0.00000000
9 1.66457775 0.00000000 0.49717665 -2.34431815 0.00000000
10 0.00000000 2.31743988 0.00000000 0.00000000 -1.37001424
11 0.16504875 0.00000000 -1.62245401 -0.34408565 0.00000000
12 -0.84949507 0.00000000 -0.34408565 1.62245401 0.00000000
13 0.00000000 -1.33701617 0.00000000 0.00000000 5.05749327
14 0.00000000 -0.00651686 0.00000000 0.00000000 0.01097255
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
16 0.00091596 0.00000000 0.00782551 0.00165961 0.00000000
17 0.00000000 -0.00651686 0.00000000 0.00000000 0.01097255
18 -0.00471440 0.00000000 0.00165961 -0.00782551 0.00000000
19 0.00000000 0.00805177 0.00000000 0.00000000 0.00031065
20 0.00000000 -0.05156944 0.00000000 0.00000000 -0.15731652
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
22 -0.00127666 0.00000000 -0.03255361 -0.00690388 0.00000000
23 0.00000000 -0.05156944 0.00000000 0.00000000 -0.15731652
24 0.00657087 0.00000000 -0.00690388 0.03255361 0.00000000
25 0.00000000 -0.09794742 0.00000000 0.00000000 0.72333879
26 0.13082643 0.00000000 -0.92308817 -0.19576604 0.00000000
27 -0.30113352 0.00000000 -0.08754923 0.41281758 0.00000000
28 0.00000000 -0.42264373 0.00000000 0.00000000 0.25849618
29 0.05850736 0.00000000 -0.41281758 -0.08754923 0.00000000
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
31 0.05930143 0.00000000 -0.41857067 -0.08876933 0.00000000
32 -0.67335502 0.00000000 -0.19576604 0.92308817 0.00000000
33 0.00000000 -0.42264373 0.00000000 0.00000000 0.25849618
34 -0.30522056 0.00000000 -0.08876933 0.41857067 0.00000000
35 0.00000000 -0.92736837 0.00000000 0.00000000 0.77691702
36 0.00000000 -0.17808655 0.00000000 0.00000000 -0.31498906
37 0.00000000 -0.10149525 0.00000000 0.00000000 -0.09991735
38 0.00000000 1.14862662 0.00000000 0.00000000 -6.36536399
39 0.00000000 -0.41683148 0.00000000 0.00000000 -1.02034844
40 0.09015844 0.00000000 0.63777743 0.13525811 0.00000000
41 -0.46403955 0.00000000 0.13525811 -0.63777743 0.00000000
42 0.00000000 0.64682049 0.00000000 0.00000000 0.41993151
43 -0.32341171 0.00000000 -2.34431644 -0.49717628 0.00000000
44 1.66457877 0.00000000 -0.49717628 2.34431644 0.00000000
45 0.00000000 -2.31743992 0.00000000 0.00000000 -1.37001249
46 0.16504894 0.00000000 1.62245333 0.34408551 0.00000000
47 -0.84949602 0.00000000 0.34408551 -1.62245333 0.00000000
48 0.00000000 1.33701700 0.00000000 0.00000000 5.05749248
49 0.00000000 -0.00651686 0.00000000 0.00000000 -0.01097259
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
51 -0.00091596 0.00000000 0.00782551 0.00165961 0.00000000
52 0.00000000 -0.00651686 0.00000000 0.00000000 -0.01097259
53 0.00471439 0.00000000 0.00165961 -0.00782551 0.00000000
54 0.00000000 0.00805178 0.00000000 0.00000000 -0.00031072
55 0.00000000 -0.05156934 0.00000000 0.00000000 0.15731566
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 0.00127665 0.00000000 -0.03255359 -0.00690388 0.00000000
58 0.00000000 -0.05156934 0.00000000 0.00000000 0.15731566
59 -0.00657085 0.00000000 -0.00690388 0.03255359 0.00000000
60 0.00000000 -0.09794738 0.00000000 0.00000000 -0.72333949
61 0.13082651 0.00000000 0.92308750 0.19576590 0.00000000
62 -0.30113371 0.00000000 0.08754917 -0.41281728 0.00000000
63 0.00000000 0.42264374 0.00000000 0.00000000 0.25849587
64 0.05850739 0.00000000 0.41281728 0.08754917 0.00000000
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
66 0.05930147 0.00000000 0.41857036 0.08876927 0.00000000
67 -0.67335544 0.00000000 0.19576590 -0.92308750 0.00000000
68 0.00000000 0.42264374 0.00000000 0.00000000 0.25849587
69 -0.30522075 0.00000000 0.08876927 -0.41857036 0.00000000
70 0.00000000 0.92736841 0.00000000 0.00000000 0.77691632
11 12 13 14 15
1 1.94101213 -1.91107488 0.00000000 0.00000000 0.41516078
2 0.93435437 -1.36896339 0.00000000 0.00000000 0.28863586
3 -4.35104523 8.21550292 0.00000000 0.00000000 -1.27085498
4 0.27970049 -1.10078009 0.00000000 0.00000000 0.18264309
5 0.00000000 0.00000000 1.32239359 0.57076587 0.00000000
6 0.00000000 0.00000000 0.57076587 -1.32239359 0.00000000
7 -0.25705042 -0.09246745 0.00000000 0.00000000 1.53539656
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61 62 63 64 65
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32 0.00000000 2.08164863 2.77660989 0.00000000 -2.36381340
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55 -0.56272615 0.00000000 0.00000000 -0.49586641 0.00000000
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57 0.00000000 -0.04271381 0.03202291 0.00000000 -0.12752582
58 -0.56272615 0.00000000 0.00000000 -0.49586641 0.00000000
59 0.00000000 -0.03202291 -0.04271381 0.00000000 -0.27875843
60 -0.89442036 0.00000000 0.00000000 -5.55673246 0.00000000
61 0.00000000 2.77661007 -2.08164877 0.00000000 1.08139184
62 0.00000000 0.93094163 1.24173777 0.00000000 1.05712901
63 -1.10859844 0.00000000 0.00000000 -5.11517518 0.00000000
64 0.00000000 1.24173777 -0.93094163 0.00000000 0.48361313
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
66 0.00000000 1.21362770 -0.90986726 0.00000000 0.80354481
67 0.00000000 2.08164877 2.77661007 0.00000000 2.36381234
68 -1.10859844 0.00000000 0.00000000 -5.11517518 0.00000000
69 0.00000000 0.90986726 1.21362770 0.00000000 1.75646705
70 -1.82578363 0.00000000 0.00000000 -9.52865267 -0.00000000
66 67 68 69 70
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4 0.00000000 -0.84740289 0.26183759 15.46733153 16.75799873
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26 -2.36381340 0.00000000 0.00000000 0.00000000 0.00000000
27 0.48361335 0.00000000 0.00000000 0.00000000 0.00000000
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29 -1.05712949 0.00000000 0.00000000 0.00000000 0.00000000
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
31 -1.75646751 0.00000000 0.00000000 0.00000000 0.00000000
32 1.08139233 0.00000000 0.00000000 0.00000000 0.00000000
33 0.00000000 0.42028325 -1.34608890 0.03036598 0.72886703
34 0.80354502 0.00000000 0.00000000 0.00000000 0.00000000
35 0.00000000 2.18063131 -0.47686992 0.00386332 2.58582336
36 0.00000000 3.27835684 -0.37910406 -54.49517100 60.28549975
37 0.00000000 -1.26000164 -1.61801284 26.67423428 -28.76998760
38 0.00000000 -2.19880099 -0.81435537 31.76112633 -38.09045118
39 0.00000000 -0.84740280 -0.26183753 15.46733171 -16.75799856
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41 -0.27766812 0.00000000 0.00000000 0.00000000 0.00000000
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43 -4.39827356 0.00000000 0.00000000 0.00000000 0.00000000
44 2.01211284 0.00000000 0.00000000 0.00000000 0.00000000
45 0.00000000 2.70633862 8.91256483 -0.06265666 -3.67974286
46 0.46988827 0.00000000 0.00000000 0.00000000 0.00000000
47 -0.21496349 0.00000000 0.00000000 0.00000000 0.00000000
48 0.00000000 -0.48774344 1.70427740 0.05476418 1.71419708
49 0.00000000 -0.01987051 -0.25920361 -3.51915355 3.83048140
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
51 -0.35462213 0.00000000 0.00000000 0.00000000 0.00000000
52 0.00000000 -0.01987051 -0.25920361 -3.51915355 3.83048140
53 0.16223178 0.00000000 0.00000000 0.00000000 0.00000000
54 0.00000000 -0.53522949 -1.71748710 -3.61463682 3.21222800
55 0.00000000 0.05392211 -0.46500884 -3.23238740 3.80536082
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 -0.27875843 0.00000000 0.00000000 0.00000000 0.00000000
58 0.00000000 0.05392211 -0.46500884 -3.23238740 3.80536082
59 0.12752582 0.00000000 0.00000000 0.00000000 0.00000000
60 0.00000000 0.96466626 -4.18476504 -3.30775032 3.01889067
61 2.36381234 0.00000000 0.00000000 0.00000000 0.00000000
62 -0.48361313 0.00000000 0.00000000 0.00000000 0.00000000
63 0.00000000 -0.42028314 -1.34608891 -0.03036599 0.72886703
64 1.05712901 0.00000000 0.00000000 0.00000000 0.00000000
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
66 1.75646705 0.00000000 0.00000000 0.00000000 0.00000000
67 -1.08139184 0.00000000 0.00000000 0.00000000 0.00000000
68 0.00000000 -0.42028314 -1.34608891 -0.03036599 0.72886703
69 -0.80354481 0.00000000 0.00000000 0.00000000 0.00000000
70 0.00000000 -2.18063103 -0.47686995 -0.00386335 2.58582336
-----------------------------------------
UHF spin-down orbital coefficients
-----------------------------------------
1 2 3 4 5
1 0.71022642 -0.49626656 -0.09788976 -0.21521214 0.00000000
2 -0.02900063 -0.07669117 -0.19668007 0.34962631 0.00000000
3 -0.07977979 0.54444322 1.70771363 -1.92781316 0.00000000
4 -0.06905121 -1.68215916 -1.12725788 2.66225321 0.00000000
5 0.00000000 0.00000000 0.00000000 0.00000000 -0.39808891
6 0.00000000 0.00000000 0.00000000 0.00000000 -0.25492443
7 0.00555527 -0.02399724 0.01456928 0.11583564 0.00000000
8 0.00000000 0.00000000 0.00000000 0.00000000 1.42800405
9 0.00000000 0.00000000 0.00000000 0.00000000 0.91445178
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12 0.00000000 0.00000000 0.00000000 0.00000000 -0.46667851
13 0.02458881 -0.06905819 0.01785669 0.51487462 0.00000000
14 0.00108809 -0.00489054 -0.01595547 0.01228065 0.00000000
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
16 0.00000000 0.00000000 0.00000000 0.00000000 -0.00404437
17 0.00108809 -0.00489054 -0.01595547 0.01228065 0.00000000
18 0.00000000 0.00000000 0.00000000 0.00000000 -0.00258990
19 0.00203184 -0.00782312 -0.01686307 0.02293249 0.00000000
20 -0.00041574 -0.06269634 -0.20427292 0.21043533 0.00000000
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23 -0.00041574 -0.06269634 -0.20427292 0.21043533 0.00000000
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25 0.00435437 -0.10085043 -0.18026218 0.35432931 0.00000000
26 0.00000000 0.00000000 0.00000000 0.00000000 -0.57765623
27 0.00000000 0.00000000 0.00000000 0.00000000 -0.16543059
28 0.00186182 -0.01694128 0.00725800 0.07136461 0.00000000
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32 0.00000000 0.00000000 0.00000000 0.00000000 -0.36991405
33 0.00186182 -0.01694128 0.00725800 0.07136461 0.00000000
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51 0.00000000 0.00000000 0.00000000 0.00000000 0.00404437
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55 -0.00041574 0.06269655 -0.20427261 -0.21043583 0.00000000
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58 -0.00041574 0.06269655 -0.20427261 -0.21043583 0.00000000
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63 -0.00186183 -0.01694133 -0.00725809 0.07136449 0.00000000
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70 -0.00482028 -0.05322692 -0.01900926 0.21325103 0.00000000
6 7 8 9 10
1 0.00000000 -0.17808655 0.00000000 0.00000000 0.31498906
2 0.00000000 -0.10149525 0.00000000 0.00000000 0.09991735
3 0.00000000 1.14862662 0.00000000 0.00000000 6.36536399
4 0.00000000 -0.41683148 0.00000000 0.00000000 1.02034844
5 0.25492443 0.00000000 0.63938978 -0.12741867 0.00000000
6 -0.39808891 0.00000000 0.12741867 0.63938978 0.00000000
7 0.00000000 -0.64682049 0.00000000 0.00000000 0.41993151
8 -0.91445178 0.00000000 -2.35024304 0.46836039 0.00000000
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27 -0.25833572 0.00000000 0.08247490 0.41386091 0.00000000
28 0.00000000 -0.42264374 0.00000000 0.00000000 0.25849587
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30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
31 0.16767585 0.00000000 0.41962854 -0.08362428 0.00000000
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34 -0.26184190 0.00000000 0.08362428 0.41962854 0.00000000
35 0.00000000 -0.92736841 0.00000000 0.00000000 0.77691632
36 0.00000000 -0.17808627 0.00000000 0.00000000 -0.31498692
37 0.00000000 -0.10149537 0.00000000 0.00000000 -0.09991618
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43 -0.91445121 0.00000000 2.35024476 -0.46836073 0.00000000
44 1.42800317 0.00000000 0.46836073 2.35024476 0.00000000
45 0.00000000 -2.31743988 0.00000000 0.00000000 -1.37001424
46 0.46667799 0.00000000 -1.62655570 0.32414276 0.00000000
47 -0.72876239 0.00000000 -0.32414276 -1.62655570 0.00000000
48 0.00000000 1.33701617 0.00000000 0.00000000 5.05749327
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51 -0.00258990 0.00000000 -0.00784529 0.00156342 0.00000000
52 0.00000000 -0.00651686 0.00000000 0.00000000 -0.01097255
53 0.00404437 0.00000000 -0.00156342 -0.00784529 0.00000000
54 0.00000000 0.00805177 0.00000000 0.00000000 -0.00031065
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69 -0.26184174 0.00000000 -0.08362434 -0.41962884 0.00000000
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11 12 13 14 15
1 -1.94101481 -1.91107145 0.00000000 0.00000000 0.41516033
2 -0.93435657 -1.36896189 0.00000000 0.00000000 0.28863578
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35 1.82578363 0.00000000 0.00000000 -9.52865267 0.00000000
36 -9.30762644 0.00000000 0.00000000 -1.49355077 0.00000000
37 2.44204003 0.00000000 0.00000000 -4.50989146 0.00000000
38 5.97490610 0.00000000 0.00000000 0.26071272 0.00000000
39 2.53455302 0.00000000 0.00000000 0.46765810 0.00000000
40 0.00000000 0.70289610 0.54145647 0.00000000 -0.29736765
41 0.00000000 0.54145647 -0.70289610 0.00000000 -0.59754987
42 -0.89035661 0.00000000 0.00000000 -6.36990497 0.00000000
43 0.00000000 -4.82842768 -3.71944502 0.00000000 2.15486483
44 0.00000000 -3.71944502 4.82842768 0.00000000 4.33012537
45 3.88675823 0.00000000 0.00000000 27.24633794 -0.00000000
46 0.00000000 0.32746679 0.25225494 0.00000000 -0.23021432
47 0.00000000 0.25225494 -0.32746679 0.00000000 -0.46260761
48 -0.21698393 0.00000000 0.00000000 0.55082117 0.00000000
49 0.43073213 0.00000000 0.00000000 0.24052218 0.00000000
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
51 0.00000000 0.07098675 0.05468267 0.00000000 0.17374145
52 0.43073213 0.00000000 0.00000000 0.24052218 0.00000000
53 0.00000000 0.05468267 -0.07098675 0.00000000 0.34912736
54 0.36874109 0.00000000 0.00000000 0.26871839 0.00000000
55 -0.56272654 0.00000000 0.00000000 -0.49586655 0.00000000
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 0.00000000 -0.04229159 -0.03257815 0.00000000 0.13657325
58 -0.56272654 0.00000000 0.00000000 -0.49586655 0.00000000
59 0.00000000 -0.03257815 0.04229159 0.00000000 0.27443916
60 -0.89441911 0.00000000 0.00000000 -5.55673278 0.00000000
61 0.00000000 2.74917420 2.11774991 0.00000000 -1.15811264
62 0.00000000 0.94708655 -1.22946808 0.00000000 -1.04074956
63 -1.10859658 0.00000000 0.00000000 -5.11517552 0.00000000
64 0.00000000 1.22946808 0.94708655 0.00000000 -0.51792372
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
66 0.00000000 1.20163536 0.92564639 0.00000000 -0.86055322
67 0.00000000 2.11774991 -2.74917420 0.00000000 -2.32718677
68 -1.10859658 0.00000000 0.00000000 -5.11517552 0.00000000
69 0.00000000 0.92564639 -1.20163536 0.00000000 -1.72925153
70 -1.82577990 0.00000000 0.00000000 -9.52865314 0.00000000
66 67 68 69 70
1 0.00000000 3.27835684 0.37910406 -54.49517100 -60.28549975
2 0.00000000 -1.26000164 1.61801284 26.67423428 28.76998760
3 0.00000000 -2.19880099 0.81435537 31.76112633 38.09045118
4 0.00000000 -0.84740280 0.26183753 15.46733171 16.75799856
5 0.59754962 0.00000000 0.00000000 0.00000000 0.00000000
6 -0.29736752 0.00000000 0.00000000 0.00000000 0.00000000
7 0.00000000 -0.22990566 -2.02223018 -0.07968198 1.14576600
8 -4.33012354 0.00000000 0.00000000 0.00000000 0.00000000
9 2.15486392 0.00000000 0.00000000 0.00000000 0.00000000
10 0.00000000 -2.70633862 8.91256483 0.06265666 -3.67974286
11 0.46260748 0.00000000 0.00000000 0.00000000 0.00000000
12 -0.23021426 0.00000000 0.00000000 0.00000000 0.00000000
13 0.00000000 0.48774344 1.70427740 -0.05476418 1.71419708
14 0.00000000 -0.01987051 0.25920361 -3.51915355 -3.83048140
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
16 0.34912736 0.00000000 0.00000000 0.00000000 0.00000000
17 0.00000000 -0.01987051 0.25920361 -3.51915355 -3.83048140
18 -0.17374145 0.00000000 0.00000000 0.00000000 0.00000000
19 0.00000000 -0.53522949 1.71748710 -3.61463682 -3.21222800
20 0.00000000 0.05392211 0.46500884 -3.23238740 -3.80536082
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
22 0.27443915 0.00000000 0.00000000 0.00000000 0.00000000
23 0.00000000 0.05392211 0.46500884 -3.23238740 -3.80536082
24 -0.13657325 0.00000000 0.00000000 0.00000000 0.00000000
25 0.00000000 0.96466626 4.18476504 -3.30775032 -3.01889067
26 2.32718572 0.00000000 0.00000000 0.00000000 0.00000000
27 -0.51792349 0.00000000 0.00000000 0.00000000 0.00000000
28 0.00000000 0.42028314 -1.34608891 0.03036599 0.72886703
29 1.04074910 0.00000000 0.00000000 0.00000000 0.00000000
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
31 1.72925108 0.00000000 0.00000000 0.00000000 0.00000000
32 -1.15811212 0.00000000 0.00000000 0.00000000 0.00000000
33 0.00000000 0.42028314 -1.34608891 0.03036599 0.72886703
34 -0.86055299 0.00000000 0.00000000 0.00000000 0.00000000
35 0.00000000 2.18063103 -0.47686995 0.00386335 2.58582336
36 0.00000000 3.27835727 -0.37910384 -54.49517035 60.28550036
37 0.00000000 -1.26000171 -1.61801288 26.67423397 -28.76998790
38 0.00000000 -2.19880124 -0.81435549 31.76112591 -38.09045154
39 0.00000000 -0.84740289 -0.26183759 15.46733153 -16.75799873
40 -0.59754987 0.00000000 0.00000000 0.00000000 0.00000000
41 0.29736765 0.00000000 0.00000000 0.00000000 0.00000000
42 0.00000000 0.22990561 -2.02223017 0.07968200 1.14576599
43 4.33012537 0.00000000 0.00000000 0.00000000 0.00000000
44 -2.15486483 0.00000000 0.00000000 0.00000000 0.00000000
45 0.00000000 2.70633904 8.91256478 -0.06265671 -3.67974286
46 -0.46260761 0.00000000 0.00000000 0.00000000 0.00000000
47 0.23021432 0.00000000 0.00000000 0.00000000 0.00000000
48 0.00000000 -0.48774351 1.70427740 0.05476420 1.71419708
49 0.00000000 -0.01987053 -0.25920362 -3.51915350 3.83048144
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
51 0.34912736 0.00000000 0.00000000 0.00000000 0.00000000
52 0.00000000 -0.01987053 -0.25920362 -3.51915350 3.83048144
53 -0.17374145 0.00000000 0.00000000 0.00000000 0.00000000
54 0.00000000 -0.53522950 -1.71748712 -3.61463678 3.21222804
55 0.00000000 0.05392214 -0.46500883 -3.23238736 3.80536085
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 0.27443916 0.00000000 0.00000000 0.00000000 0.00000000
58 0.00000000 0.05392214 -0.46500883 -3.23238736 3.80536085
59 -0.13657325 0.00000000 0.00000000 0.00000000 0.00000000
60 0.00000000 0.96466633 -4.18476502 -3.30775029 3.01889070
61 -2.32718677 0.00000000 0.00000000 0.00000000 0.00000000
62 0.51792372 0.00000000 0.00000000 0.00000000 0.00000000
63 0.00000000 -0.42028325 -1.34608890 -0.03036598 0.72886703
64 -1.04074956 0.00000000 0.00000000 0.00000000 0.00000000
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
66 -1.72925153 0.00000000 0.00000000 0.00000000 0.00000000
67 1.15811264 0.00000000 0.00000000 0.00000000 0.00000000
68 0.00000000 -0.42028325 -1.34608890 -0.03036598 0.72886703
69 0.86055322 0.00000000 0.00000000 0.00000000 0.00000000
70 0.00000000 -2.18063131 -0.47686992 -0.00386332 2.58582336
---------------------------------------
UHF spin-up orbital energies
---------------------------------------
1
1 -0.51553917
2 0.10202158
3 0.22692988
4 0.39820710
5 0.44265454
6 0.44265454
7 0.68729838
8 0.71740377
9 0.71740377
10 1.02399898
11 1.11140179
12 1.26542445
13 1.71289612
14 1.71289612
15 1.87953473
16 1.91916391
17 1.91916391
18 2.08937420
19 2.08937420
20 2.24806183
21 2.24806183
22 2.41030092
23 2.41030092
24 2.45277020
25 2.94700832
26 3.10990819
27 3.10990819
28 3.19999812
29 3.26382711
30 4.31178340
31 4.39138870
32 4.39138870
33 4.52202695
34 4.64426713
35 4.64426713
36 5.66616307
37 5.66616307
38 5.81810495
39 5.85626680
40 5.85626680
41 6.33184219
42 6.33184219
43 6.34455088
44 6.34455088
45 7.34243589
46 7.34243589
47 7.49165351
48 8.09916018
49 8.09916018
50 8.15122471
51 8.15122471
52 8.29725726
53 8.29725726
54 8.42895188
55 8.42895188
56 8.74016273
57 8.93433022
58 9.37450212
59 9.37450212
60 9.51215423
61 9.72885584
62 9.73686445
63 9.73686445
64 10.03494711
65 10.06065983
66 10.06065983
67 10.72811871
68 12.82370547
69 22.50851381
70 26.12648502
---------------------------------------
UHF spin-down orbital energies
---------------------------------------
1
1 -0.51553917
2 0.10202158
3 0.22692988
4 0.39820710
5 0.44265454
6 0.44265454
7 0.68729838
8 0.71740377
9 0.71740377
10 1.02399898
11 1.11140179
12 1.26542445
13 1.71289612
14 1.71289612
15 1.87953473
16 1.91916391
17 1.91916391
18 2.08937420
19 2.08937420
20 2.24806183
21 2.24806183
22 2.41030092
23 2.41030092
24 2.45277020
25 2.94700832
26 3.10990819
27 3.10990819
28 3.19999812
29 3.26382711
30 4.31178340
31 4.39138870
32 4.39138870
33 4.52202695
34 4.64426713
35 4.64426713
36 5.66616307
37 5.66616307
38 5.81810495
39 5.85626680
40 5.85626680
41 6.33184219
42 6.33184219
43 6.34455088
44 6.34455088
45 7.34243589
46 7.34243589
47 7.49165351
48 8.09916018
49 8.09916018
50 8.15122471
51 8.15122471
52 8.29725726
53 8.29725726
54 8.42895188
55 8.42895188
56 8.74016273
57 8.93433022
58 9.37450212
59 9.37450212
60 9.51215423
61 9.72885584
62 9.73686445
63 9.73686445
64 10.03494711
65 10.06065983
66 10.06065983
67 10.72811871
68 12.82370547
69 22.50851381
70 26.12648502
Total CPU time for UHF = 8.729 seconds
AO to MO transformation... Please be patient
Total CPU time for AO to MO transformation = 16.000 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 | 0.617561 | 16.804684 |
| 2 | 0.686701 | 18.686075 |
| 3 | 0.742469 | 20.203612 |
| 4 | 0.802653 | 21.841296 |
| 5 | 0.913746 | 24.864302 |
| 6 | 0.958194 | 26.073779 |
| 7 | 0.958194 | 26.073779 |
| 8 | 1.059230 | 28.823124 |
| 9 | 1.061513 | 28.885249 |
| 10 | 1.061513 | 28.885249 |
| 11 | 1.202838 | 32.730877 |
| 12 | 1.232943 | 33.550086 |
| 13 | 1.232943 | 33.550086 |
| 14 | 1.258968 | 34.258259 |
| 15 | 1.271502 | 34.599322 |
| 16 | 1.271502 | 34.599322 |
| 17 | 1.539538 | 41.892967 |
| 18 | 1.575040 | 42.859028 |
| 19 | 1.626941 | 44.271318 |
| 20 | 1.725124 | 46.943010 |
-------------------------------------------------------------
*** Quasiparticle energies obtained by linearization ***
--------------------------------------------------------------------------------------------------------------------------------
Unrestricted one-shot G0W0 calculation (eV)
--------------------------------------------------------------------------------------------------------------------------------
| | e_HF | Sig_c | Z | e_QP |
| #| up dw | up dw | up dw | up dw |
--------------------------------------------------------------------------------------------------------------------------------
| 1| -14.028535 -14.028535| -0.615677 -0.615677| 0.952078 0.952078| -14.614708 -14.614708|
| 2| 2.776149 2.776149| -0.377377 -0.377377| 0.983170 0.983170| 2.405123 2.405123|
| 3| 6.175077 6.175077| -0.312564 -0.312564| 0.990494 0.990494| 5.865484 5.865484|
| 4| 10.835767 10.835767| -0.809478 -0.809478| 0.967610 0.967610| 10.052509 10.052509|
| 5| 12.045243 12.045243| -0.650571 -0.650571| 0.981025 0.981025| 11.407018 11.407018|
| 6| 12.045243 12.045243| -0.650571 -0.650571| 0.981025 0.981025| 11.407018 11.407018|
| 7| 18.702342 18.702342| -1.327457 -1.327457| 0.825274 0.825274| 17.606826 17.606826|
| 8| 19.521551 19.521551| -0.847404 -0.847404| 0.959828 0.959828| 18.708189 18.708189|
| 9| 19.521551 19.521551| -0.847404 -0.847404| 0.959828 0.959828| 18.708189 18.708189|
| 10| 27.864432 27.864432| -0.924505 -0.924505| 0.916320 0.916320| 27.017289 27.017289|
| 11| 30.242783 30.242783| -1.310137 -1.310137| 0.761382 0.761382| 29.245269 29.245269|
| 12| 34.433953 34.433953| -2.901760 -2.901760| 0.181962 0.181962| 33.905944 33.905944|
| 13| 46.610278 46.610278| -0.515389 -0.515389| 0.282568 0.282568| 46.464645 46.464645|
| 14| 46.610278 46.610278| -0.515389 -0.515389| 0.282568 0.282568| 46.464645 46.464645|
| 15| 51.144745 51.144745| -1.789354 -1.789354| 0.675331 0.675331| 49.936339 49.936339|
| 16| 52.223110 52.223110| -1.191056 -1.191056| 0.785051 0.785051| 51.288071 51.288071|
| 17| 52.223110 52.223110| -1.191056 -1.191056| 0.785051 0.785051| 51.288071 51.288071|
| 18| 56.854768 56.854768| -0.957918 -0.957918| 0.192944 0.192944| 56.669943 56.669943|
| 19| 56.854768 56.854768| -0.957918 -0.957918| 0.192944 0.192944| 56.669943 56.669943|
| 20| 61.172878 61.172878| -1.040189 -1.040189| 0.846482 0.846482| 60.292377 60.292377|
| 21| 61.172878 61.172878| -1.040189 -1.040189| 0.846482 0.846482| 60.292377 60.292377|
| 22| 65.587629 65.587629| -1.835619 -1.835619| 0.847970 0.847970| 64.031079 64.031079|
| 23| 65.587629 65.587629| -1.835619 -1.835619| 0.847970 0.847970| 64.031079 64.031079|
| 24| 66.743277 66.743277| -2.927423 -2.927423| 0.617526 0.617526| 64.935517 64.935517|
| 25| 80.192181 80.192181| -0.175092 -0.175092| 0.660998 0.660998| 80.076445 80.076445|
| 26| 84.624912 84.624912| -2.387622 -2.387622| 0.583869 0.583869| 83.230854 83.230854|
| 27| 84.624912 84.624912| -2.387622 -2.387622| 0.583869 0.583869| 83.230854 83.230854|
| 28| 87.076384 87.076384| 2.319984 2.319984| 0.260616 0.260616| 87.681009 87.681009|
| 29| 88.813259 88.813259| -0.021950 -0.021950| 0.138899 0.138899| 88.810211 88.810211|
| 30| 117.329602 117.329602| -0.703945 -0.703945| 0.307740 0.307740| 117.112971 117.112971|
| 31| 119.495773 119.495773| -0.755595 -0.755595| 0.754277 0.754277| 118.925845 118.925845|
| 32| 119.495773 119.495773| -0.755595 -0.755595| 0.754277 0.754277| 118.925845 118.925845|
| 33| 123.050621 123.050621| -0.201714 -0.201714| 0.765226 0.765226| 122.896264 122.896264|
| 34| 126.376946 126.376946| -1.759701 -1.759701| 0.773800 0.773800| 125.015289 125.015289|
| 35| 126.376946 126.376946| -1.759701 -1.759701| 0.773800 0.773800| 125.015289 125.015289|
| 36| 154.184151 154.184151| -1.473875 -1.473875| 0.773151 0.773151| 153.044624 153.044624|
| 37| 154.184151 154.184151| -1.473875 -1.473875| 0.773151 0.773151| 153.044624 153.044624|
| 38| 158.318700 158.318700| 0.391479 0.391479| 0.685896 0.685896| 158.587214 158.587214|
| 39| 159.357136 159.357136| -1.124901 -1.124901| 0.933320 0.933320| 158.307244 158.307244|
| 40| 159.357136 159.357136| -1.124901 -1.124901| 0.933320 0.933320| 158.307244 158.307244|
| 41| 172.298202 172.298202| -1.477018 -1.477018| 0.868326 0.868326| 171.015668 171.015668|
| 42| 172.298202 172.298202| -1.477018 -1.477018| 0.868326 0.868326| 171.015668 171.015668|
| 43| 172.644023 172.644023| -2.397182 -2.397182| 0.815655 0.815655| 170.688750 170.688750|
| 44| 172.644023 172.644023| -2.397182 -2.397182| 0.815655 0.815655| 170.688750 170.688750|
| 45| 199.797857 199.797857| -0.779148 -0.779148| 0.513806 0.513806| 199.397527 199.397527|
| 46| 199.797857 199.797857| -0.779148 -0.779148| 0.513806 0.513806| 199.397527 199.397527|
| 47| 203.858276 203.858276| -1.363238 -1.363238| 0.791458 0.791458| 202.779330 202.779330|
| 48| 220.389374 220.389374| -4.656121 -4.656121| 0.324041 0.324041| 218.880601 218.880601|
| 49| 220.389374 220.389374| -4.656121 -4.656121| 0.324041 0.324041| 218.880601 218.880601|
| 50| 221.806122 221.806122| -3.503479 -3.503479| 0.175001 0.175001| 221.193010 221.193010|
| 51| 221.806122 221.806122| -3.503479 -3.503479| 0.175001 0.175001| 221.193010 221.193010|
| 52| 225.779870 225.779870| -3.579737 -3.579737| 0.743952 0.743952| 223.116719 223.116719|
| 53| 225.779870 225.779870| -3.579737 -3.579737| 0.743952 0.743952| 223.116719 223.116719|
| 54| 229.363463 229.363463| -3.239252 -3.239252| 0.566537 0.566537| 227.528307 227.528307|
| 55| 229.363463 229.363463| -3.239252 -3.239252| 0.566537 0.566537| 227.528307 227.528307|
| 56| 237.831942 237.831942| -1.318664 -1.318664| 0.817454 0.817454| 236.753995 236.753995|
| 57| 243.115508 243.115508| -1.456131 -1.456131| 0.911963 0.911963| 241.787571 241.787571|
| 58| 255.093196 255.093196| -0.947135 -0.947135| 0.151509 0.151509| 254.949696 254.949696|
| 59| 255.093196 255.093196| -0.947135 -0.947135| 0.151509 0.151509| 254.949696 254.949696|
| 60| 258.838901 258.838901| -5.109583 -5.109583| 0.597465 0.597465| 255.786101 255.786101|
| 61| 264.735652 264.735652| -3.560625 -3.560625| 0.343537 0.343537| 263.512444 263.512444|
| 62| 264.953577 264.953577| -2.733994 -2.733994| 0.464588 0.464588| 263.683398 263.683398|
| 63| 264.953577 264.953577| -2.733994 -2.733994| 0.464588 0.464588| 263.683398 263.683398|
| 64| 273.064819 273.064819| 3.940030 3.940030| 0.164987 0.164987| 273.714873 273.714873|
| 65| 273.764498 273.764498| -3.053898 -3.053898| 0.559787 0.559787| 272.054966 272.054966|
| 66| 273.764498 273.764498| -3.053898 -3.053898| 0.559787 0.559787| 272.054966 272.054966|
| 67| 291.926980 291.926980| 1.518453 1.518453| 0.117477 0.117477| 292.105362 292.105362|
| 68| 348.950800 348.950800| -0.662856 -0.662856| 0.604472 0.604472| 348.550122 348.550122|
| 69| 612.487858 612.487858| -1.010892 -1.010892| 0.966755 0.966755| 611.510573 611.510573|
| 70| 710.937869 710.937869| -1.388326 -1.388326| 0.782331 0.782331| 709.851739 709.851739|
--------------------------------------------------------------------------------------------------------------------------------
UG0W0 HOMO energy: -14.614708 eV
UG0W0 LUMO energy: 2.405123 eV
UG0W0 HOMO-LUMO gap : 17.019831 eV
--------------------------------------------------------------------------------------------------------------------------------
RPA@UG0W0 total energy : -1.151237 au
RPA@UG0W0 correlation energy: -0.058141 au
GM@UG0W0 total energy : -1.200376 au
GM@UG0W0 correlation energy: -0.107280 au
--------------------------------------------------------------------------------------------------------------------------------
-------------------------------------------------------------
BSE@UGW calculation: spin-conserved manifold
-------------------------------------------------------------
| State | Excitation energy (au) | Excitation energy (eV) |
-------------------------------------------------------------
| 1 | 0.251246 | 6.836753 |
| 2 | 0.418457 | 11.386804 |
| 3 | 0.461640 | 12.561866 |
| 4 | 0.544319 | 14.811671 |
| 5 | 0.559420 | 15.222606 |
| 6 | 0.559420 | 15.222606 |
| 7 | 0.584847 | 15.914499 |
| 8 | 0.680358 | 18.513496 |
| 9 | 0.680358 | 18.513496 |
| 10 | 0.701594 | 19.091349 |
| 11 | 0.825277 | 22.456924 |
| 12 | 0.870831 | 23.696511 |
| 13 | 0.870831 | 23.696511 |
| 14 | 0.887177 | 24.141315 |
| 15 | 0.914033 | 24.872097 |
| 16 | 0.914033 | 24.872097 |
| 17 | 1.193586 | 32.479140 |
| 18 | 1.216653 | 33.106811 |
| 19 | 1.231083 | 33.499482 |
| 20 | 1.315900 | 35.807457 |
-------------------------------------------------------------
---------------------------------------------------------------
Transition dipole moment (au)
---------------------------------------------------------------
# X Y Z dip. str. osc. str.
---------------------------------------------------------------
1 0.000000 0.000000 -0.000000 0.000000 0.000000
2 -0.000000 -0.000000 -1.569393 2.462993 0.687105
3 0.000000 0.000000 -0.000001 0.000000 0.000000
4 0.000000 -0.000000 0.000000 0.000000 0.000000
5 -0.000000 0.000000 0.000000 0.000000 0.000000
6 0.000000 0.000000 0.000000 0.000000 0.000000
7 0.000000 -0.000000 -0.000000 0.000000 0.000000
8 1.222725 0.484565 -0.000000 1.729860 0.784616
9 0.484565 -1.222725 -0.000000 1.729860 0.784616
10 -0.000000 0.000000 -0.727363 0.529057 0.247455
11 -0.000000 0.000000 0.000002 0.000000 0.000000
12 -0.000001 -0.000000 -0.000000 0.000000 0.000000
13 -0.000000 0.000001 -0.000000 0.000000 0.000000
14 0.000000 0.000000 0.000000 0.000000 0.000000
15 0.000000 0.000000 -0.000000 0.000000 0.000000
16 0.000000 -0.000000 -0.000000 0.000000 0.000000
17 -0.000000 -0.000000 -0.000000 0.000000 0.000000
18 0.000000 0.000000 -0.000000 0.000000 0.000000
19 -0.000000 0.000000 -0.003099 0.000010 0.000008
20 -0.000000 -0.000000 -0.000000 0.000000 0.000000
---------------------------------------------------------------
-------------------------------------------------------------
Excitation n. 1: 6.836753 eV f = 0.0000 <S**2> = 2.0000
-------------------------------------------------------------
1A -> 2A = 0.652900
1A -> 4A = -0.267292
1B -> 2B = 0.652900
1B -> 4B = 0.267292
-------------------------------------------------------------
Excitation n. 2: 11.386804 eV f = 0.6871 <S**2> = 0.0000
-------------------------------------------------------------
1A -> 2A = 0.705860
1B -> 2B = -0.705860
-------------------------------------------------------------
Excitation n. 3: 12.561866 eV f = 0.0000 <S**2> = 2.0000
-------------------------------------------------------------
1A -> 3A = -0.701443
1B -> 3B = 0.701443
-------------------------------------------------------------
Excitation n. 4: 14.811671 eV f = 0.0000 <S**2> = 0.0000
-------------------------------------------------------------
1A -> 3A = 0.706964
1B -> 3B = 0.706964
-------------------------------------------------------------
Excitation n. 5: 15.222606 eV f = 0.0000 <S**2> = 2.0000
-------------------------------------------------------------
1A -> 5A = -0.233087
1A -> 6A = -0.666061
1B -> 6B = 0.705074
-------------------------------------------------------------
Excitation n. 6: 15.222606 eV f = 0.0000 <S**2> = 2.0000
-------------------------------------------------------------
1A -> 5A = 0.666061
1A -> 6A = -0.233087
1B -> 5B = 0.705074
-------------------------------------------------------------
Excitation n. 7: 15.914499 eV f = 0.0000 <S**2> = 2.0000
-------------------------------------------------------------
1A -> 2A = -0.271290
1A -> 4A = -0.647191
1B -> 2B = -0.271290
1B -> 4B = 0.647191
-------------------------------------------------------------
Excitation n. 8: 18.513496 eV f = 0.7846 <S**2> = 0.0000
-------------------------------------------------------------
1A -> 5A = 0.694967
1A -> 6A = -0.130353
1B -> 5B = -0.694058
1B -> 6B = 0.135111
-------------------------------------------------------------
Excitation n. 9: 18.513496 eV f = 0.7846 <S**2> = 0.0000
-------------------------------------------------------------
1A -> 5A = 0.130353
1A -> 6A = 0.694967
1B -> 5B = 0.135111
1B -> 6B = 0.694058
-------------------------------------------------------------
Excitation n. 10: 19.091349 eV f = 0.2475 <S**2> = 0.0000
-------------------------------------------------------------
1A -> 4A = -0.706475
1B -> 4B = -0.706475
-------------------------------------------------------------
Excitation n. 11: 22.456924 eV f = 0.0000 <S**2> = 2.0000
-------------------------------------------------------------
1A -> 7A = 0.702954
1B -> 7B = -0.702954
-------------------------------------------------------------
Excitation n. 12: 23.696511 eV f = 0.0000 <S**2> = 2.0000
-------------------------------------------------------------
1A -> 8A = -0.705689
1B -> 8B = -0.705971
-------------------------------------------------------------
Excitation n. 13: 23.696511 eV f = 0.0000 <S**2> = 2.0000
-------------------------------------------------------------
1A -> 9A = -0.705689
1B -> 9B = 0.705971
-------------------------------------------------------------
Excitation n. 14: 24.141315 eV f = 0.0000 <S**2> = 0.0000
-------------------------------------------------------------
1A -> 7A = -0.705300
1B -> 7B = -0.705300
-------------------------------------------------------------
Excitation n. 15: 24.872097 eV f = 0.0000 <S**2> = 0.0000
-------------------------------------------------------------
1A -> 8A = -0.603712
1A -> 9A = -0.367825
1B -> 8B = 0.608182
1B -> 9B = -0.360387
-------------------------------------------------------------
Excitation n. 16: 24.872097 eV f = 0.0000 <S**2> = 0.0000
-------------------------------------------------------------
1A -> 8A = -0.367825
1A -> 9A = 0.603712
1B -> 8B = 0.360387
1B -> 9B = 0.608182
-------------------------------------------------------------
Excitation n. 17: 32.479140 eV f = 0.0000 <S**2> = 2.0000
-------------------------------------------------------------
1A -> 10A = 0.700719
1B -> 10B = -0.700719
-------------------------------------------------------------
Excitation n. 18: 33.106811 eV f = 0.0000 <S**2> = 2.0000
-------------------------------------------------------------
1A -> 11A = -0.702110
1B -> 11B = -0.702110
-------------------------------------------------------------
Excitation n. 19: 33.499482 eV f = 0.0000 <S**2> = 0.0000
-------------------------------------------------------------
1A -> 10A = 0.704855
1B -> 10B = 0.704855
-------------------------------------------------------------
Excitation n. 20: 35.807457 eV f = 0.0000 <S**2> = 0.0000
-------------------------------------------------------------
1A -> 11A = 0.705417
1B -> 11B = -0.705417
Thomas-Reiche-Kuhn sum rule = 2.503801
-------------------------------------------------------------------------------
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 = -1.0930952778
-------------------------------------------------------------------------------
Total CPU time for G0W0 = 0.541 seconds
Total CPU time for QuAcK = 26.480 seconds
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