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sfBSE/output/H2/SF-BSE/h2_sf_bse_32.out

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H2 output
2021-01-19 14:09:55 +01:00
210 significant shell pairs computed in 0.000108 seconds
0
Computed Electron repulsion integrals Integrals in parallel in 3.514636 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 3.8739385572
------------------
Nuclear repulsion energy = 0.2581352247
------------------
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 = 1.151 seconds
Lowdin orthogonalization
************************************************
* Unrestricted Hartree-Fock calculation *
************************************************
----------------------------------------------------------
| # | E(UHF) | Ex(UHF) | Conv |
----------------------------------------------------------
| 1 | -0.9762652548 | -0.6514185359 | 1.000000 |
| 2 | -0.9891032739 | -0.6438534870 | 0.022521 |
| 3 | -0.9906492108 | -0.6404398087 | 0.008441 |
| 4 | -0.9908512234 | -0.6391094457 | 0.003211 |
| 5 | -0.9908796233 | -0.6386032668 | 0.001243 |
| 6 | -0.9908838898 | -0.6384112286 | 0.000490 |
| 7 | -0.9908845715 | -0.6383383052 | 0.000197 |
| 8 | -0.9908846866 | -0.6383105738 | 0.000080 |
| 9 | -0.9908847070 | -0.6383000139 | 0.000033 |
| 10 | -0.9908847107 | -0.6382959879 | 0.000014 |
| 11 | -0.9908847114 | -0.6382944516 | 0.000006 |
| 12 | -0.9908847116 | -0.6382938647 | 0.000003 |
| 13 | -0.9908847116 | -0.6382936404 | 0.000001 |
| 14 | -0.9908847116 | -0.6382935546 | 0.000000 |
| 15 | -0.9908847116 | -0.6382935218 | 0.000000 |
| 16 | -0.9908847116 | -0.6382935092 | 0.000000 |
----------------------------------------------------------
-------------------------------------------------
Summary
-------------------------------------------------
One-electron energy: -1.4951115841 au
One-electron a energy: -1.4951115841 au
One-electron b energy: 0.0000000000 au
Kinetic energy: 1.0404031698 au
Kinetic a energy: 1.0404031698 au
Kinetic b energy: 0.0000000000 au
Potential energy: -2.5355147539 au
Potential a energy: -2.5355147539 au
Potential b energy: 0.0000000000 au
-------------------------------------------------
Two-electron energy: 0.2460916478 au
Two-electron aa energy: 0.2460916478 au
Two-electron ab energy: 0.0000000000 au
Two-electron bb energy: 0.0000000000 au
Hartree energy: 0.8843851570 au
Hartree aa energy: 0.8843851570 au
Hartree ab energy: 0.0000000000 au
Hartree bb energy: 0.0000000000 au
Exchange energy: -0.6382935092 au
Exchange a energy: -0.6382935092 au
Exchange b energy: 0.0000000000 au
-------------------------------------------------
Electronic energy: -1.2490199363 au
Nuclear repulsion: 0.2581352247 au
UHF energy: -0.9908847116 au
-------------------------------------------------
UHF HOMO a energy: -12.215376 eV
UHF LUMO a energy: 6.527710 eV
UHF HOMOa-LUMOa gap: 18.743086 eV
-------------------------------------------------
UHF HOMO b energy: 0.000000 eV
UHF LUMO b energy: 0.430927 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 0.000002 0.000002
-------------------------------------------------
-----------------------------------------
UHF spin-up orbital coefficients
-----------------------------------------
1 2 3 4 5
1 0.69201559 -0.75592373 0.09691661 -0.04312610 0.00000000
2 -0.00530592 0.00194737 0.16480402 -0.19130673 0.00000000
3 -0.00800699 -0.00533038 -1.88331086 1.88500147 0.00000000
4 -0.03990516 -0.04593905 1.24654214 -1.94936687 0.00000000
5 0.00000000 0.00000000 0.00000000 0.00000000 0.49023303
6 0.00000000 0.00000000 0.00000000 0.00000000 0.02990334
7 -0.00189168 -0.00002213 -0.08019673 -0.04050106 0.00000000
8 0.00000000 0.00000000 0.00000000 0.00000000 -1.76773858
9 0.00000000 0.00000000 0.00000000 0.00000000 -0.10782890
10 0.00999658 0.00423619 0.28480066 0.15465893 0.00000000
11 0.00000000 0.00000000 0.00000000 0.00000000 0.98307061
12 0.00000000 0.00000000 0.00000000 0.00000000 0.05996556
13 0.00370303 0.00644978 -0.15167188 -0.06683397 0.00000000
14 0.00058147 -0.00049946 0.01884422 -0.01572105 0.00000000
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
16 0.00000000 0.00000000 0.00000000 0.00000000 -0.00098868
17 0.00058147 -0.00049946 0.01884422 -0.01572105 0.00000000
18 0.00000000 0.00000000 0.00000000 0.00000000 -0.00006031
19 0.00042312 -0.00041764 0.01457307 -0.01582410 0.00000000
20 -0.00028298 -0.00089025 0.19320174 -0.19471720 0.00000000
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
22 0.00000000 0.00000000 0.00000000 0.00000000 0.00856998
23 -0.00028298 -0.00089025 0.19320174 -0.19471720 0.00000000
24 0.00000000 0.00000000 0.00000000 0.00000000 0.00052275
25 0.00186861 0.00008953 0.21078237 -0.19583263 0.00000000
26 0.00000000 0.00000000 0.00000000 0.00000000 0.71525901
27 0.00000000 0.00000000 0.00000000 0.00000000 0.01951172
28 -0.00162813 -0.00035988 -0.05472057 -0.02855060 0.00000000
29 0.00000000 0.00000000 0.00000000 0.00000000 0.31987355
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
31 0.00000000 0.00000000 0.00000000 0.00000000 0.31880084
32 0.00000000 0.00000000 0.00000000 0.00000000 0.04362953
33 -0.00162813 -0.00035988 -0.05472057 -0.02855060 0.00000000
34 0.00000000 0.00000000 0.00000000 0.00000000 0.01944628
35 -0.00332952 -0.00080091 -0.11434354 -0.06013303 0.00000000
36 0.69201646 0.75592316 0.09691704 0.04312585 0.00000000
37 -0.00530590 -0.00194737 0.16480481 0.19130601 0.00000000
38 -0.00800683 0.00533071 -1.88331870 -1.88499334 0.00000000
39 -0.03990556 0.04593869 1.24655033 1.94936156 0.00000000
40 0.00000000 0.00000000 0.00000000 0.00000000 0.49023298
41 0.00000000 0.00000000 0.00000000 0.00000000 0.02990334
42 0.00189166 -0.00002225 0.08019659 -0.04050133 0.00000000
43 0.00000000 0.00000000 0.00000000 0.00000000 -1.76773842
44 0.00000000 0.00000000 0.00000000 0.00000000 -0.10782890
45 -0.00999652 0.00423658 -0.28480012 0.15465987 0.00000000
46 0.00000000 0.00000000 0.00000000 0.00000000 0.98307049
47 0.00000000 0.00000000 0.00000000 0.00000000 0.05996555
48 -0.00370317 0.00644945 0.15167168 -0.06683448 0.00000000
49 0.00058147 0.00049945 0.01884428 0.01572097 0.00000000
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
51 0.00000000 0.00000000 0.00000000 0.00000000 0.00098868
52 0.00058147 0.00049945 0.01884428 0.01572097 0.00000000
53 0.00000000 0.00000000 0.00000000 0.00000000 0.00006031
54 0.00042312 0.00041763 0.01457314 0.01582404 0.00000000
55 -0.00028299 0.00089022 0.19320255 0.19471636 0.00000000
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 0.00000000 0.00000000 0.00000000 0.00000000 -0.00856998
58 -0.00028299 0.00089022 0.19320255 0.19471636 0.00000000
59 0.00000000 0.00000000 0.00000000 0.00000000 -0.00052275
60 0.00186860 -0.00008956 0.21078318 0.19583172 0.00000000
61 0.00000000 0.00000000 0.00000000 0.00000000 0.71525895
62 0.00000000 0.00000000 0.00000000 0.00000000 0.01951172
63 0.00162811 -0.00035995 0.05472047 -0.02855079 0.00000000
64 0.00000000 0.00000000 0.00000000 0.00000000 0.31987352
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
66 0.00000000 0.00000000 0.00000000 0.00000000 0.31880081
67 0.00000000 0.00000000 0.00000000 0.00000000 0.04362952
68 0.00162811 -0.00035995 0.05472047 -0.02855079 0.00000000
69 0.00000000 0.00000000 0.00000000 0.00000000 0.01944628
70 0.00332950 -0.00080107 0.11434333 -0.06013340 0.00000000
6 7 8 9 10
1 0.00000000 0.10126555 0.00000000 0.00000000 -0.34258126
2 0.00000000 -0.04149023 0.00000000 0.00000000 -0.07540725
3 0.00000000 0.36815798 0.00000000 0.00000000 0.72457892
4 0.00000000 -0.21967108 0.00000000 0.00000000 -0.89536980
5 -0.02990334 0.00000000 -0.52548029 0.03642432 0.00000000
6 0.49023303 0.00000000 0.03642432 0.52548029 0.00000000
7 0.00000000 -0.43529399 0.00000000 0.00000000 -0.64590069
8 0.10782890 0.00000000 1.89793222 -0.13155754 0.00000000
9 -1.76773858 0.00000000 -0.13155754 -1.89793222 0.00000000
10 0.00000000 1.54965498 0.00000000 0.00000000 2.36563146
11 -0.05996556 0.00000000 -1.13249690 0.07850044 0.00000000
12 0.98307061 0.00000000 0.07850044 1.13249690 0.00000000
13 0.00000000 -0.88321624 0.00000000 0.00000000 -1.66072498
14 0.00000000 0.00004902 0.00000000 0.00000000 -0.00701374
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
16 0.00006031 0.00000000 -0.00211047 0.00014629 0.00000000
17 0.00000000 0.00004902 0.00000000 0.00000000 -0.00701374
18 -0.00098868 0.00000000 0.00014629 0.00211047 0.00000000
19 0.00000000 -0.01004683 0.00000000 0.00000000 -0.00369362
20 0.00000000 -0.04823329 0.00000000 0.00000000 -0.07877467
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
22 -0.00052275 0.00000000 0.01430344 -0.00099146 0.00000000
23 0.00000000 -0.04823329 0.00000000 0.00000000 -0.07877467
24 0.00856998 0.00000000 -0.00099146 -0.01430344 0.00000000
25 0.00000000 0.00160061 0.00000000 0.00000000 -0.08118369
26 -0.04362953 0.00000000 -0.76133499 0.05277289 0.00000000
27 0.31987355 0.00000000 0.02360075 0.34047936 0.00000000
28 0.00000000 -0.28559017 0.00000000 0.00000000 -0.40983850
29 -0.01951172 0.00000000 -0.34047936 0.02360075 0.00000000
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
31 -0.01944628 0.00000000 -0.34139114 0.02366395 0.00000000
32 0.71525901 0.00000000 0.05277289 0.76133499 0.00000000
33 0.00000000 -0.28559017 0.00000000 0.00000000 -0.40983850
34 0.31880084 0.00000000 0.02366395 0.34139114 0.00000000
35 0.00000000 -0.62468474 0.00000000 0.00000000 -0.93625758
36 0.00000000 0.10126575 0.00000000 0.00000000 0.34258148
37 0.00000000 -0.04149031 0.00000000 0.00000000 0.07540739
38 0.00000000 0.36815843 0.00000000 0.00000000 -0.72457974
39 0.00000000 -0.21967135 0.00000000 0.00000000 0.89536993
40 -0.02990334 0.00000000 0.52548036 -0.03642433 0.00000000
41 0.49023298 0.00000000 -0.03642433 -0.52548036 0.00000000
42 0.00000000 0.43529401 0.00000000 0.00000000 -0.64590070
43 0.10782890 0.00000000 -1.89793249 0.13155756 0.00000000
44 -1.76773842 0.00000000 0.13155756 1.89793249 0.00000000
45 0.00000000 -1.54965505 0.00000000 0.00000000 2.36563150
46 -0.05996555 0.00000000 1.13249703 -0.07850045 0.00000000
47 0.98307049 0.00000000 -0.07850045 -1.13249703 0.00000000
48 0.00000000 0.88321625 0.00000000 0.00000000 -1.66072501
49 0.00000000 0.00004902 0.00000000 0.00000000 0.00701375
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
51 -0.00006031 0.00000000 -0.00211047 0.00014629 0.00000000
52 0.00000000 0.00004902 0.00000000 0.00000000 0.00701375
53 0.00098868 0.00000000 0.00014629 0.00211047 0.00000000
54 0.00000000 -0.01004684 0.00000000 0.00000000 0.00369363
55 0.00000000 -0.04823334 0.00000000 0.00000000 0.07877478
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 0.00052275 0.00000000 0.01430344 -0.00099146 0.00000000
58 0.00000000 -0.04823334 0.00000000 0.00000000 0.07877478
59 -0.00856998 0.00000000 -0.00099146 -0.01430344 0.00000000
60 0.00000000 0.00160056 0.00000000 0.00000000 0.08118380
61 -0.04362952 0.00000000 0.76133509 -0.05277289 0.00000000
62 0.31987352 0.00000000 -0.02360076 -0.34047940 0.00000000
63 0.00000000 0.28559018 0.00000000 0.00000000 -0.40983850
64 -0.01951172 0.00000000 0.34047940 -0.02360076 0.00000000
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
66 -0.01944628 0.00000000 0.34139119 -0.02366396 0.00000000
67 0.71525895 0.00000000 -0.05277289 -0.76133509 0.00000000
68 0.00000000 0.28559018 0.00000000 0.00000000 -0.40983850
69 0.31880081 0.00000000 -0.02366396 -0.34139119 0.00000000
70 0.00000000 0.62468477 0.00000000 0.00000000 -0.93625759
11 12 13 14 15
1 -2.06444720 -1.96824028 -0.46512608 0.00000000 0.00000000
2 -0.87235287 -1.07589128 -0.05602996 0.00000000 0.00000000
3 4.61559932 5.11658060 0.95155974 0.00000000 0.00000000
4 -0.36153373 -0.64953963 -0.07524293 0.00000000 0.00000000
5 0.00000000 0.00000000 0.00000000 -1.48836393 0.07800930
6 0.00000000 0.00000000 0.00000000 0.07800930 1.48836393
7 -0.11256865 0.20134424 1.43845255 0.00000000 0.00000000
8 0.00000000 0.00000000 0.00000000 5.64941769 -0.29610173
9 0.00000000 0.00000000 0.00000000 -0.29610173 -5.64941769
10 0.42861295 -0.76921653 -5.33121449 0.00000000 0.00000000
11 0.00000000 0.00000000 0.00000000 -1.00188245 0.05251145
12 0.00000000 0.00000000 0.00000000 0.05251145 1.00188245
13 -0.19031791 0.49301416 0.97904916 0.00000000 0.00000000
14 -0.04382899 -0.04054854 -0.05075802 0.00000000 0.00000000
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
16 0.00000000 0.00000000 0.00000000 0.02442120 -0.00127998
17 -0.04382899 -0.04054854 -0.05075802 0.00000000 0.00000000
18 0.00000000 0.00000000 0.00000000 -0.00127998 -0.02442120
19 -0.03943982 -0.04119991 0.06339912 0.00000000 0.00000000
20 -0.65562149 -0.72266226 0.06132443 0.00000000 0.00000000
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
22 0.00000000 0.00000000 0.00000000 -0.17102054 0.00896366
23 -0.65562149 -0.72266226 0.06132443 0.00000000 0.00000000
24 0.00000000 0.00000000 0.00000000 0.00896366 0.17102054
25 -0.66563944 -0.74563650 -0.70062984 0.00000000 0.00000000
26 0.00000000 0.00000000 0.00000000 -2.20352987 0.11549314
27 0.00000000 0.00000000 0.00000000 0.05165010 0.98544852
28 -0.06913350 0.12177170 0.97102331 0.00000000 0.00000000
29 0.00000000 0.00000000 0.00000000 -0.98544852 0.05165010
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
31 0.00000000 0.00000000 0.00000000 -0.98522765 0.05163853
32 0.00000000 0.00000000 0.00000000 0.11549314 2.20352987
33 -0.06913350 0.12177170 0.97102331 0.00000000 0.00000000
34 0.00000000 0.00000000 0.00000000 0.05163853 0.98522765
35 -0.16754737 0.29557087 2.09857194 0.00000000 0.00000000
36 -2.06444798 1.96823929 -0.46512602 0.00000000 0.00000000
37 -0.87235336 1.07589090 -0.05602996 0.00000000 0.00000000
38 4.61560161 -5.11657856 0.95155967 0.00000000 0.00000000
39 -0.36153395 0.64953949 -0.07524290 0.00000000 0.00000000
40 0.00000000 0.00000000 0.00000000 -1.48836380 0.07800930
41 0.00000000 0.00000000 0.00000000 0.07800930 1.48836380
42 0.11256847 0.20134434 -1.43845261 0.00000000 0.00000000
43 0.00000000 0.00000000 0.00000000 5.64941717 -0.29610170
44 0.00000000 0.00000000 0.00000000 -0.29610170 -5.64941717
45 -0.42861231 -0.76921692 5.33121474 0.00000000 0.00000000
46 0.00000000 0.00000000 0.00000000 -1.00188232 0.05251145
47 0.00000000 0.00000000 0.00000000 0.05251145 1.00188232
48 0.19031746 0.49301430 -0.97904922 0.00000000 0.00000000
49 -0.04382901 0.04054852 -0.05075801 0.00000000 0.00000000
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
51 0.00000000 0.00000000 0.00000000 -0.02442121 0.00127998
52 -0.04382901 0.04054852 -0.05075801 0.00000000 0.00000000
53 0.00000000 0.00000000 0.00000000 0.00127998 0.02442121
54 -0.03943983 0.04119989 0.06339912 0.00000000 0.00000000
55 -0.65562183 0.72266198 0.06132444 0.00000000 0.00000000
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 0.00000000 0.00000000 0.00000000 0.17102057 -0.00896367
58 -0.65562183 0.72266198 0.06132444 0.00000000 0.00000000
59 0.00000000 0.00000000 0.00000000 -0.00896367 -0.17102057
60 -0.66563979 0.74563622 -0.70062979 0.00000000 0.00000000
61 0.00000000 0.00000000 0.00000000 -2.20352968 0.11549313
62 0.00000000 0.00000000 0.00000000 0.05165010 0.98544843
63 0.06913339 0.12177177 -0.97102335 0.00000000 0.00000000
64 0.00000000 0.00000000 0.00000000 -0.98544843 0.05165010
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
66 0.00000000 0.00000000 0.00000000 -0.98522756 0.05163852
67 0.00000000 0.00000000 0.00000000 0.11549313 2.20352968
68 0.06913339 0.12177177 -0.97102335 0.00000000 0.00000000
69 0.00000000 0.00000000 0.00000000 0.05163852 0.98522756
70 0.16754712 0.29557103 -2.09857205 0.00000000 0.00000000
16 17 18 19 20
1 0.00000000 0.00000000 0.00000000 0.00000000 -0.21032537
2 0.00000000 0.00000000 0.00000000 0.00000000 -0.02168189
3 0.00000000 0.00000000 0.00000000 0.00000000 0.35260311
4 0.00000000 0.00000000 0.00000000 0.00000000 -0.51112505
5 -1.55948057 0.29328793 -0.49221369 0.11215637 0.00000000
6 0.29328793 1.55948057 0.11215637 0.49221369 0.00000000
7 0.00000000 0.00000000 0.00000000 0.00000000 -1.61187371
8 5.93182711 -1.11558508 1.85304342 -0.42223656 0.00000000
9 -1.11558508 -5.93182711 -0.42223656 -1.85304342 0.00000000
10 0.00000000 0.00000000 0.00000000 0.00000000 6.23113223
11 -1.21036456 0.22763048 -0.39587889 0.09020541 0.00000000
12 0.22763048 1.21036456 0.09020541 0.39587889 0.00000000
13 0.00000000 0.00000000 0.00000000 0.00000000 -1.69608114
14 0.00000000 0.00000000 0.00000000 0.00000000 -0.00367319
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
16 -0.01684680 0.00316834 -0.10294946 0.02345818 0.00000000
17 0.00000000 0.00000000 0.00000000 0.00000000 -0.00367319
18 0.00316834 0.01684680 0.02345818 0.10294946 0.00000000
19 0.00000000 0.00000000 0.00000000 0.00000000 0.00011129
20 0.00000000 0.00000000 0.00000000 0.00000000 -0.04756170
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
22 0.12856410 -0.02417876 0.70629741 -0.16093772 0.00000000
23 0.00000000 0.00000000 0.00000000 0.00000000 -0.04756170
24 -0.02417876 -0.12856410 -0.16093772 -0.70629741 0.00000000
25 0.00000000 0.00000000 0.00000000 0.00000000 -0.03271083
26 -2.29671251 0.43193744 -0.73544064 0.16757833 0.00000000
27 0.19316830 1.02712106 0.07494331 0.32889905 0.00000000
28 0.00000000 0.00000000 0.00000000 0.00000000 -1.03912612
29 -1.02712106 0.19316830 -0.32889905 0.07494331 0.00000000
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
31 -1.03114112 0.19392434 -0.31343368 0.07141935 0.00000000
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59 -0.01754943 0.00000000 0.00000000 0.00000000 0.00000000
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68 0.00000000 1.42339312 -1.86084011 -0.08033324 -0.16542539
69 1.63593345 0.00000000 0.00000000 0.00000000 0.00000000
70 0.00000000 3.26607783 -3.97200930 -0.09152138 -0.28623311
-----------------------------------------
UHF spin-down orbital coefficients
-----------------------------------------
1 2 3 4 5
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2 -0.00110914 0.03474978 0.24116186 0.28124646 0.00000000
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65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
66 -0.25869359 0.00000000 0.00000000 0.00000000 0.00000000
67 -3.63654935 0.00000000 0.00000000 0.00000000 0.00000000
68 0.00000000 1.38016974 1.83863645 -0.08026287 -0.16551106
69 -1.62620383 0.00000000 0.00000000 0.00000000 0.00000000
70 0.00000000 3.16366757 3.92454960 -0.09135605 -0.28639663
---------------------------------------
UHF spin-up orbital energies
---------------------------------------
1
1 -0.55402149
2 -0.44890680
3 0.23988892
4 0.25902200
5 0.41608063
6 0.41608063
7 0.45065376
8 0.55634247
9 0.55634247
10 0.80516991
11 1.11041919
12 1.17644255
13 1.65631071
14 1.80385886
15 1.80385886
16 1.85086501
17 1.85086501
18 1.93144180
19 1.93144180
20 1.97686966
21 2.04263221
22 2.04263221
23 2.09253556
24 2.09253556
25 2.11516778
26 2.29861426
27 2.29861426
28 2.85642502
29 3.04904624
30 3.09765757
31 4.30702353
32 4.39911671
33 4.39911671
34 4.48904706
35 4.48904706
36 4.77038157
37 6.01472660
38 6.01472660
39 6.02627780
40 6.04813518
41 6.04813518
42 6.05590361
43 6.05590361
44 6.05672891
45 6.05672891
46 6.06281681
47 6.06281681
48 6.11115076
49 6.11115076
50 6.26931932
51 8.03362236
52 8.03362236
53 8.09652368
54 8.10704787
55 8.10704787
56 8.14104157
57 8.14104157
58 8.28411069
59 8.28411069
60 8.77835583
61 9.60389013
62 9.67406531
63 9.68215926
64 9.68215926
65 9.73650480
66 9.73650480
67 9.74417274
68 9.94618702
69 22.24056793
70 23.06936927
---------------------------------------
UHF spin-down orbital energies
---------------------------------------
1
1 0.01583626
2 0.10365606
3 0.33222807
4 0.37689480
5 0.48434692
6 0.48434692
7 0.54706157
8 0.62394609
9 0.62394609
10 0.86738252
11 1.21844409
12 1.26189054
13 1.70827282
14 1.87529553
15 1.87529553
16 1.91990421
17 1.91990421
18 1.97846123
19 1.97846123
20 2.05095183
21 2.08824090
22 2.08824090
23 2.13789639
24 2.13789639
25 2.17384640
26 2.34330985
27 2.34330985
28 2.89776311
29 3.12520499
30 3.17460129
31 4.35950706
32 4.44886298
33 4.44886298
34 4.53781698
35 4.53781698
36 4.81585337
37 6.04772366
38 6.04772366
39 6.05941723
40 6.08064468
41 6.08064468
42 6.08825908
43 6.08825908
44 6.08907153
45 6.08907153
46 6.09511269
47 6.09511269
48 6.14326700
49 6.14326700
50 6.30254775
51 8.07958559
52 8.07958559
53 8.14216471
54 8.15242170
55 8.15242170
56 8.18614531
57 8.18614531
58 8.32823242
59 8.32823242
60 8.81941422
61 9.66427782
62 9.72658606
63 9.72658606
64 9.73537240
65 9.78034025
66 9.78034025
67 9.79183892
68 9.98967339
69 22.25306712
70 23.08212806
Total CPU time for UHF = 1.302 seconds
AO to MO transformation... Please be patient
Total CPU time for AO to MO transformation = 15.328 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 | 0.704652 | 19.174569 |
| 2 | 0.727518 | 19.796778 |
| 3 | 0.823152 | 22.399106 |
| 4 | 0.834167 | 22.698835 |
| 5 | 0.887176 | 24.141288 |
| 6 | 0.887176 | 24.141288 |
| 7 | 0.940961 | 25.604842 |
| 8 | 0.986520 | 26.844576 |
| 9 | 0.986520 | 26.844576 |
| 10 | 1.047519 | 28.504448 |
| 11 | 1.066333 | 29.016395 |
| 12 | 1.066333 | 29.016395 |
| 13 | 1.140559 | 31.036183 |
| 14 | 1.140559 | 31.036183 |
| 15 | 1.292521 | 35.171297 |
| 16 | 1.384376 | 37.670779 |
| 17 | 1.599332 | 43.520046 |
| 18 | 1.641738 | 44.673966 |
| 19 | 1.725720 | 46.959240 |
| 20 | 1.770870 | 48.187820 |
-------------------------------------------------------------
*** 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| -15.075693 0.430927| 0.143114 -0.894989| 0.959876 0.979456| -14.938321 -0.445676|
| 2| -12.215376 2.820625| -0.000795 -0.760631| 0.964824 0.982172| -12.216144 2.073555|
| 3| 6.527710 9.040386| -0.154984 -0.854286| 0.994324 0.973996| 6.373606 8.208314|
| 4| 7.048348 10.255830| -0.137183 -1.128482| 0.994745 0.965178| 6.911886 9.166643|
| 5| 11.322131 13.179751| -0.334732 -0.621891| 0.989027 0.978223| 10.991072 12.571403|
| 6| 11.322131 13.179751| -0.334732 -0.621891| 0.989027 0.978223| 10.991072 12.571403|
| 7| 12.262913 14.886304| -0.441070 -0.831554| 0.985935 0.970553| 11.828048 14.079236|
| 8| 15.138850 16.978438| -0.357552 -0.673928| 0.988386 0.971271| 14.785451 16.323871|
| 9| 15.138850 16.978438| -0.357552 -0.673928| 0.988386 0.971271| 14.785451 16.323871|
| 10| 21.909789 23.602681| -0.497868 -0.648649| 0.978813 0.686941| 21.422469 23.157097|
| 11| 30.216045 33.155553| -0.558558 0.932633| 0.518434 0.097197| 29.926470 33.246201|
| 12| 32.012632 34.337791| -1.306988 -1.163550| 0.251592 0.303450| 31.683805 33.984711|
| 13| 45.070510 46.484471| -0.358932 -0.305652| 0.437055 0.369959| 44.913637 46.371392|
| 14| 49.085500 51.029391| -0.757446 -0.913296| 0.936478 0.918585| 48.376168 50.190450|
| 15| 49.085500 51.029391| -0.757446 -0.913296| 0.936478 0.918585| 48.376168 50.190450|
| 16| 50.364602 52.243255| -0.556585 -0.920876| 0.279318 0.203092| 50.209138 52.056232|
| 17| 50.364602 52.243255| -0.556585 -0.920876| 0.279318 0.203092| 50.209138 52.056232|
| 18| 52.557208 53.836672| -2.347454 -1.274744| 0.146381 0.482222| 52.213585 53.221963|
| 19| 52.557208 53.836672| -2.347454 -1.274744| 0.146381 0.482222| 52.213585 53.221963|
| 20| 53.793364 55.809242| -1.428339 -1.628804| 0.741465 0.768567| 52.734301 54.557398|
| 21| 55.582854 56.823929| -0.538560 -0.636019| 0.949719 0.944383| 55.071373 56.223284|
| 22| 55.582854 56.823929| -0.538560 -0.636019| 0.949719 0.944383| 55.071373 56.223284|
| 23| 56.940793 58.175124| -0.595969 -0.699805| 0.949444 0.943765| 56.374954 57.514672|
| 24| 56.940793 58.175124| -0.595969 -0.699805| 0.949444 0.943765| 56.374954 57.514672|
| 25| 57.556647 59.153374| -1.857278 -1.271244| 0.199074 0.642463| 57.186911 58.336646|
| 26| 62.548480 63.764709| -0.643730 -0.985997| 0.703901 0.328454| 62.095357 63.440854|
| 27| 62.548480 63.764709| -0.643730 -0.985997| 0.703901 0.328454| 62.095357 63.440854|
| 28| 77.727284 78.852151| -2.112798 -1.059571| 0.311530 0.298040| 77.069084 78.536356|
| 29| 82.968774 85.041159| 0.832077 0.687087| 0.549771 0.558852| 83.426226 85.425139|
| 30| 84.291556 86.385301| 0.374994 0.207821| 0.628236 0.598064| 84.527141 86.509591|
| 31| 117.200080 118.628229| -1.008438 -0.944448| 0.559195 0.599027| 116.636167 118.062480|
| 32| 119.706063 121.059728| -0.615599 -0.624301| 0.740027 0.752792| 119.250502 120.589759|
| 33| 119.706063 121.059728| -0.615599 -0.624301| 0.740027 0.752792| 119.250502 120.589759|
| 34| 122.153192 123.480290| -0.707562 -0.830914| 0.824853 0.742913| 121.569557 122.862993|
| 35| 122.153192 123.480290| -0.707562 -0.830914| 0.824853 0.742913| 121.569557 122.862993|
| 36| 129.808694 131.046045| -1.030582 -0.843428| 0.844169 0.585650| 128.938709 130.552092|
| 37| 163.669047 164.566943| -0.669027 -0.698682| 0.947743 0.934697| 163.034982 163.913888|
| 38| 163.669047 164.566943| -0.669027 -0.698682| 0.947743 0.934697| 163.034982 163.913888|
| 39| 163.983371 164.885141| -0.504236 -0.497559| 0.931964 0.877149| 163.513441 164.448708|
| 40| 164.578141 165.462770| -0.779958 -0.818995| 0.958757 0.956523| 163.830350 164.679382|
| 41| 164.578141 165.462770| -0.779958 -0.818995| 0.958757 0.956523| 163.830350 164.679382|
| 42| 164.789531 165.669968| -0.787631 -0.827776| 0.959693 0.957436| 164.033647 164.877426|
| 43| 164.789531 165.669968| -0.787631 -0.827776| 0.959693 0.957436| 164.033647 164.877426|
| 44| 164.811989 165.692076| -0.787969 -0.828108| 0.959617 0.957358| 164.055840 164.899280|
| 45| 164.811989 165.692076| -0.787969 -0.828108| 0.959617 0.957358| 164.055840 164.899280|
| 46| 164.977649 165.856464| -0.796647 -0.835881| 0.957619 0.955329| 164.214764 165.057922|
| 47| 164.977649 165.856464| -0.796647 -0.835881| 0.957619 0.955329| 164.214764 165.057922|
| 48| 166.292882 167.166810| -0.816988 -0.853525| 0.946865 0.946664| 165.519305 166.358808|
| 49| 166.292882 167.166810| -0.816988 -0.853525| 0.946865 0.946664| 165.519305 166.358808|
| 50| 170.596868 171.501060| -0.936681 -0.964678| 0.919112 0.914372| 169.735954 170.618985|
| 51| 218.605999 219.856722| -1.852288 -1.925149| 0.837409 0.844571| 217.054877 218.230797|
| 52| 218.605999 219.856722| -1.852288 -1.925149| 0.837409 0.844571| 217.054877 218.230797|
| 53| 220.317631 221.559587| -1.412706 -1.530251| 0.756550 0.778225| 219.248848 220.368707|
| 54| 220.604009 221.838694| -2.189217 -2.292064| 0.859409 0.847579| 218.722577 219.895990|
| 55| 220.604009 221.838694| -2.189217 -2.292064| 0.859409 0.847579| 218.722577 219.895990|
| 56| 221.529025 222.756360| -2.378603 -2.557119| 0.764596 0.628839| 219.710354 221.148344|
| 57| 221.529025 222.756360| -2.378603 -2.557119| 0.764596 0.628839| 219.710354 221.148344|
| 58| 225.422134 226.622747| -3.008100 -3.268373| 0.607674 0.512800| 223.594190 224.946726|
| 59| 225.422134 226.622747| -3.008100 -3.268373| 0.607674 0.512800| 223.594190 224.946726|
| 60| 238.871229 239.988485| -5.348441 -4.822526| 0.157720 0.202365| 238.027675 239.012575|
| 61| 261.335162 262.978394| -2.749923 -2.179652| 0.356187 0.397807| 260.355676 262.111314|
| 62| 263.244726 264.673888| -2.614268 -1.642421| 0.751175 0.777926| 261.280954 263.396206|
| 63| 263.464973 264.673888| -1.571563 -1.642421| 0.775115 0.777926| 262.246830 263.396206|
| 64| 263.464973 264.912976| -1.571563 -2.784355| 0.775115 0.809438| 262.246830 262.659214|
| 65| 264.943791 266.136614| -1.769881 -1.843119| 0.873770 0.890227| 263.397323 264.495821|
| 66| 264.943791 266.136614| -1.769881 -1.843119| 0.873770 0.890227| 263.397323 264.495821|
| 67| 265.152446 266.449509| -1.799017 -1.974544| 0.810090 0.821170| 263.695080 264.828072|
| 68| 270.649534 271.832859| -1.504814 -1.671414| 0.593324 0.655523| 269.756692 270.737209|
| 69| 605.196679 605.536799| -0.812162 -0.814870| 0.974154 0.973954| 604.405509 604.743154|
| 70| 627.749512 628.096697| -10.730408 -10.900891| 0.022649 0.021936| 627.506477 627.857574|
--------------------------------------------------------------------------------------------------------------------------------
UG0W0 HOMO energy: 0.000000 eV
UG0W0 LUMO energy: -0.445676 eV
UG0W0 HOMO-LUMO gap : -0.445676 eV
--------------------------------------------------------------------------------------------------------------------------------
RPA@UG0W0 total energy : -1.019897 au
RPA@UG0W0 correlation energy: -0.029012 au
GM@UG0W0 total energy : -1.046369 au
GM@UG0W0 correlation energy: -0.055485 au
--------------------------------------------------------------------------------------------------------------------------------
-------------------------------------------------------------
BSE@UGW calculation: spin-flip manifold
-------------------------------------------------------------
| State | Excitation energy (au) | Excitation energy (eV) |
-------------------------------------------------------------
| 1 | -0.003112 | -0.084680 |
| 2 | 0.024932 | 0.678432 |
| 3 | 0.293721 | 7.992548 |
| 4 | 0.327927 | 8.923349 |
| 5 | 0.434242 | 11.816315 |
| 6 | 0.445824 | 12.131490 |
| 7 | 0.550462 | 14.978845 |
| 8 | 0.550462 | 14.978845 |
| 9 | 0.600030 | 16.327659 |
| 10 | 0.600030 | 16.327659 |
| 11 | 0.608880 | 16.568469 |
| 12 | 0.612797 | 16.675055 |
| 13 | 0.638894 | 17.385184 |
| 14 | 0.702753 | 19.122871 |
| 15 | 0.800034 | 21.770046 |
| 16 | 0.800034 | 21.770046 |
| 17 | 0.857377 | 23.330415 |
| 18 | 0.857377 | 23.330415 |
| 19 | 0.997495 | 27.143214 |
| 20 | 1.086690 | 29.570349 |
-------------------------------------------------------------
-------------------------------------------------------------
Excitation n. 1: -0.084680 eV f = 0.0000 <S**2> = 0.0084
-------------------------------------------------------------
1A -> 2B = -0.392959
1A -> 4B = 0.238367
2A -> 1B = -0.840861
2A -> 3B = -0.266952
-------------------------------------------------------------
Excitation n. 2: 0.678432 eV f = 0.0000 <S**2> = 1.9964
-------------------------------------------------------------
1A -> 1B = 0.669960
1A -> 3B = 0.241437
2A -> 2B = 0.612888
2A -> 4B = -0.325907
-------------------------------------------------------------
Excitation n. 3: 7.992548 eV f = 0.0000 <S**2> = 0.1605
-------------------------------------------------------------
1A -> 1B = 0.671307
1A -> 3B = 0.108065
1A -> 7B = 0.136594
2A -> 2B = -0.713649
-------------------------------------------------------------
Excitation n. 4: 8.923349 eV f = 0.0000 <S**2> = 0.1978
-------------------------------------------------------------
1A -> 2B = -0.778362
1A -> 4B = 0.275890
2A -> 1B = 0.508073
2A -> 3B = -0.146471
2A -> 7B = 0.184813
-------------------------------------------------------------
Excitation n. 5: 11.816315 eV f = 0.0000 <S**2> = 0.9551
-------------------------------------------------------------
1A -> 2B = -0.373377
1A -> 4B = -0.319346
2A -> 1B = -0.184462
2A -> 3B = 0.835712
2A -> 7B = 0.107995
-------------------------------------------------------------
Excitation n. 6: 12.131490 eV f = 0.0000 <S**2> = 0.9815
-------------------------------------------------------------
1A -> 1B = 0.292036
1A -> 3B = -0.497247
2A -> 2B = 0.293648
2A -> 4B = 0.748722
-------------------------------------------------------------
Excitation n. 7: 14.978845 eV f = 0.0000 <S**2> = 1.0000
-------------------------------------------------------------
1A -> 9B = -0.329856
2A -> 5B = -0.264626
2A -> 6B = 0.901785
-------------------------------------------------------------
Excitation n. 8: 14.978845 eV f = 0.0000 <S**2> = 1.0000
-------------------------------------------------------------
1A -> 8B = 0.329856
2A -> 5B = -0.901785
2A -> 6B = -0.264626
-------------------------------------------------------------
Excitation n. 9: 16.327659 eV f = 0.0000 <S**2> = 1.0000
-------------------------------------------------------------
1A -> 5B = -0.549962
1A -> 6B = -0.560960
2A -> 8B = 0.470301
2A -> 9B = 0.395653
-------------------------------------------------------------
Excitation n. 10: 16.327659 eV f = 0.0000 <S**2> = 1.0000
-------------------------------------------------------------
1A -> 5B = -0.560960
1A -> 6B = 0.549962
2A -> 8B = 0.395653
2A -> 9B = -0.470301
-------------------------------------------------------------
Excitation n. 11: 16.568469 eV f = 0.0000 <S**2> = 0.9415
-------------------------------------------------------------
1A -> 1B = 0.119643
1A -> 3B = -0.797640
1A -> 7B = -0.211150
2A -> 2B = -0.119987
2A -> 4B = -0.535466
-------------------------------------------------------------
Excitation n. 12: 16.675055 eV f = 0.0000 <S**2> = 0.9955
-------------------------------------------------------------
1A -> 2B = -0.301175
1A -> 4B = -0.397501
1A -> 10B = -0.133016
2A -> 3B = -0.172454
2A -> 7B = -0.833987
-------------------------------------------------------------
Excitation n. 13: 17.385184 eV f = 0.0000 <S**2> = 0.8583
-------------------------------------------------------------
1A -> 4B = 0.763460
1A -> 10B = -0.148338
2A -> 3B = 0.412563
2A -> 7B = -0.461784
-------------------------------------------------------------
Excitation n. 14: 19.122871 eV f = 0.0000 <S**2> = 0.9336
-------------------------------------------------------------
1A -> 3B = 0.189949
1A -> 7B = -0.914902
2A -> 2B = -0.118113
2A -> 4B = 0.135966
2A -> 10B = -0.295910
-------------------------------------------------------------
Excitation n. 15: 21.770046 eV f = 0.0000 <S**2> = 1.0000
-------------------------------------------------------------
1A -> 5B = 0.616611
2A -> 8B = 0.780041
-------------------------------------------------------------
Excitation n. 16: 21.770046 eV f = 0.0000 <S**2> = 1.0000
-------------------------------------------------------------
1A -> 6B = 0.616611
2A -> 9B = 0.780041
-------------------------------------------------------------
Excitation n. 17: 23.330415 eV f = 0.0000 <S**2> = 1.0000
-------------------------------------------------------------
1A -> 8B = -0.865939
1A -> 9B = -0.363484
2A -> 5B = -0.298401
2A -> 6B = -0.160435
-------------------------------------------------------------
Excitation n. 18: 23.330415 eV f = 0.0000 <S**2> = 1.0000
-------------------------------------------------------------
1A -> 8B = 0.363484
1A -> 9B = -0.865939
2A -> 5B = 0.160435
2A -> 6B = -0.298401
-------------------------------------------------------------
Excitation n. 19: 27.143214 eV f = 0.0000 <S**2> = 0.9990
-------------------------------------------------------------
1A -> 7B = 0.291881
1A -> 11B = 0.113623
2A -> 10B = -0.942113
-------------------------------------------------------------
Excitation n. 20: 29.570349 eV f = 0.0000 <S**2> = 0.9989
-------------------------------------------------------------
1A -> 4B = -0.105650
1A -> 10B = -0.957541
2A -> 7B = 0.179927
2A -> 11B = 0.176930
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 = -0.9908847116
-------------------------------------------------------------------------------
Total CPU time for G0W0 = 0.509 seconds
Total CPU time for QuAcK = 18.291 seconds
Reference in New Issue Copy Permalink