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sfBSE/output/H2/SF-BSE/h2_sf_bse_38.out

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H2 output
2021-01-19 14:09:55 +01:00
210 significant shell pairs computed in 0.000095 seconds
0
Computed Electron repulsion integrals Integrals in parallel in 3.500622 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 4.4408563948
------------------
Nuclear repulsion energy = 0.2251817918
------------------
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 = 1.134 seconds
Lowdin orthogonalization
************************************************
* Unrestricted Hartree-Fock calculation *
************************************************
----------------------------------------------------------
| # | E(UHF) | Ex(UHF) | Conv |
----------------------------------------------------------
| 1 | -0.9830691782 | -0.6387038807 | 1.000000 |
| 2 | -0.9943850228 | -0.6354902067 | 0.021072 |
| 3 | -0.9957306420 | -0.6338111329 | 0.007874 |
| 4 | -0.9959028498 | -0.6331372523 | 0.002918 |
| 5 | -0.9959257040 | -0.6328764427 | 0.001076 |
| 6 | -0.9959287916 | -0.6327758737 | 0.000396 |
| 7 | -0.9959292127 | -0.6327370647 | 0.000146 |
| 8 | -0.9959292705 | -0.6327220760 | 0.000054 |
| 9 | -0.9959292785 | -0.6327162843 | 0.000020 |
| 10 | -0.9959292796 | -0.6327140458 | 0.000007 |
| 11 | -0.9959292797 | -0.6327131805 | 0.000003 |
| 12 | -0.9959292797 | -0.6327128460 | 0.000001 |
| 13 | -0.9959292798 | -0.6327127167 | 0.000000 |
| 14 | -0.9959292798 | -0.6327126667 | 0.000000 |
| 15 | -0.9959292798 | -0.6327126473 | 0.000000 |
----------------------------------------------------------
-------------------------------------------------
Summary
-------------------------------------------------
One-electron energy: -1.4407761356 au
One-electron a energy: -1.4407761356 au
One-electron b energy: 0.0000000000 au
Kinetic energy: 1.0218265523 au
Kinetic a energy: 1.0218265523 au
Kinetic b energy: 0.0000000000 au
Potential energy: -2.4626026879 au
Potential a energy: -2.4626026879 au
Potential b energy: 0.0000000000 au
-------------------------------------------------
Two-electron energy: 0.2196650641 au
Two-electron aa energy: 0.2196650641 au
Two-electron ab energy: 0.0000000000 au
Two-electron bb energy: 0.0000000000 au
Hartree energy: 0.8523777114 au
Hartree aa energy: 0.8523777114 au
Hartree ab energy: 0.0000000000 au
Hartree bb energy: 0.0000000000 au
Exchange energy: -0.6327126473 au
Exchange a energy: -0.6327126473 au
Exchange b energy: 0.0000000000 au
-------------------------------------------------
Electronic energy: -1.2211110715 au
Nuclear repulsion: 0.2251817918 au
UHF energy: -0.9959292798 au
-------------------------------------------------
UHF HOMO a energy: -12.702793 eV
UHF LUMO a energy: 6.647493 eV
UHF HOMOa-LUMOa gap: 19.350286 eV
-------------------------------------------------
UHF HOMO b energy: 0.000000 eV
UHF LUMO b energy: 0.564945 eV
UHF HOMOb-LUMOb gap : 0.000000 eV
-------------------------------------------------
S (exact) : 3.000000
S : 3.000000
<S**2> (exact) : 2.000000
<S**2> : 2.000000
-------------------------------------------------
Dipole moment (Debye)
X Y Z Tot.
-0.000000 0.000000 -0.000000 0.000000
-------------------------------------------------
-----------------------------------------
UHF spin-up orbital coefficients
-----------------------------------------
1 2 3 4 5
1 0.69210149 -0.74648428 0.05988056 -0.06842722 -0.13197043
2 -0.00479073 0.00265321 0.17626097 -0.18576356 0.00858359
3 -0.00454687 0.00016238 -1.89016404 1.90814504 -0.08560292
4 -0.02484368 -0.02371648 1.28038027 -1.81717714 0.08760864
5 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
6 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
7 -0.00031443 -0.00007078 -0.04925177 -0.00622030 0.39441935
8 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
9 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
10 0.00301267 0.00262593 0.18070552 0.03182091 -1.41197943
11 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
12 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
13 0.00384777 0.00431413 -0.12973991 -0.01532985 0.87095259
14 0.00053170 -0.00050920 0.01721186 -0.01704112 -0.00141106
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
16 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
17 0.00053170 -0.00050920 0.01721186 -0.01704112 -0.00141106
18 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
19 0.00038166 -0.00049719 0.01792324 -0.01490034 0.00293434
20 -0.00036231 -0.00091118 0.20119061 -0.19440533 0.01303032
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
22 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
23 -0.00036231 -0.00091118 0.20119061 -0.19440533 0.01303032
24 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
25 0.00125089 0.00006444 0.19161471 -0.20696266 0.00533160
26 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
27 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
28 -0.00042015 -0.00023056 -0.03277879 -0.00501119 0.25792502
29 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
31 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
32 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
33 -0.00042015 -0.00023056 -0.03277879 -0.00501119 0.25792502
34 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
35 -0.00077677 -0.00047244 -0.07207435 -0.01080740 0.57253668
36 0.69210147 0.74648446 0.05988066 0.06842728 -0.13197043
37 -0.00479071 -0.00265321 0.17626088 0.18576366 0.00858352
38 -0.00454686 -0.00016226 -1.89016303 -1.90814611 -0.08560231
39 -0.02484384 0.02371627 1.28037931 1.81717785 0.08760811
40 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
41 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
42 0.00031445 -0.00007077 0.04925177 -0.00622036 -0.39441928
43 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
44 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
45 -0.00301271 0.00262588 -0.18070551 0.03182114 1.41197917
46 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
47 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
48 -0.00384772 0.00431418 0.12973990 -0.01532998 -0.87095238
49 0.00053170 0.00050920 0.01721185 0.01704113 -0.00141107
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
51 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
52 0.00053170 0.00050920 0.01721185 0.01704113 -0.00141107
53 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
54 0.00038165 0.00049719 0.01792324 0.01490035 0.00293434
55 -0.00036231 0.00091117 0.20119051 0.19440544 0.01303026
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
58 -0.00036231 0.00091117 0.20119051 0.19440544 0.01303026
59 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
60 0.00125089 -0.00006445 0.19161460 0.20696277 0.00533153
61 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
62 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
63 0.00042016 -0.00023055 0.03277879 -0.00501124 -0.25792497
64 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
66 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
67 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
68 0.00042016 -0.00023055 0.03277879 -0.00501124 -0.25792497
69 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
70 0.00077679 -0.00047242 0.07207435 -0.01080749 -0.57253658
6 7 8 9 10
1 0.00000000 0.00000000 0.00000000 0.00000000 -0.24072825
2 0.00000000 0.00000000 0.00000000 0.00000000 -0.08899771
3 0.00000000 0.00000000 0.00000000 0.00000000 0.79824494
4 0.00000000 0.00000000 0.00000000 0.00000000 -0.78438243
5 0.33336359 0.38606285 0.27524968 -0.43277759 0.00000000
6 0.38606285 -0.33336359 -0.43277759 -0.27524968 0.00000000
7 0.00000000 0.00000000 0.00000000 0.00000000 -0.59490027
8 -1.20406591 -1.39440877 -0.99271216 1.56085039 0.00000000
9 -1.39440877 1.20406591 1.56085039 0.99271216 0.00000000
10 0.00000000 0.00000000 0.00000000 0.00000000 2.15741409
11 0.66769441 0.77324584 0.58580699 -0.92106967 0.00000000
12 0.77324584 -0.66769441 -0.92106967 -0.58580699 0.00000000
13 0.00000000 0.00000000 0.00000000 0.00000000 -1.41742839
14 0.00000000 0.00000000 0.00000000 0.00000000 -0.00518534
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
16 -0.00159919 -0.00185200 0.00155900 -0.00245123 0.00000000
17 0.00000000 0.00000000 0.00000000 0.00000000 -0.00518534
18 -0.00185200 0.00159919 -0.00245123 -0.00155900 0.00000000
19 0.00000000 0.00000000 0.00000000 0.00000000 -0.01006352
20 0.00000000 0.00000000 0.00000000 0.00000000 -0.09187363
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
22 0.00869144 0.01006541 -0.00837889 0.01317421 0.00000000
23 0.00000000 0.00000000 0.00000000 0.00000000 -0.09187363
24 0.01006541 -0.00869144 0.01317421 0.00837889 0.00000000
25 0.00000000 0.00000000 0.00000000 0.00000000 -0.04594401
26 0.48558245 0.56234499 0.39978193 -0.62858077 0.00000000
27 0.25148832 -0.21715907 -0.28110987 -0.17878791 0.00000000
28 0.00000000 0.00000000 0.00000000 0.00000000 -0.38072140
29 0.21715907 0.25148832 0.17878791 -0.28110987 0.00000000
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
31 0.21784554 0.25228331 0.17814284 -0.28009561 0.00000000
32 0.56234499 -0.48558245 -0.62858077 -0.39978193 0.00000000
33 0.00000000 0.00000000 0.00000000 0.00000000 -0.38072140
34 0.25228331 -0.21784554 -0.28009561 -0.17814284 0.00000000
35 0.00000000 0.00000000 0.00000000 0.00000000 -0.85450958
36 0.00000000 0.00000000 0.00000000 0.00000000 0.24072815
37 0.00000000 0.00000000 0.00000000 0.00000000 0.08899766
38 0.00000000 0.00000000 0.00000000 0.00000000 -0.79824469
39 0.00000000 0.00000000 0.00000000 0.00000000 0.78438240
40 0.33336339 0.38606262 -0.27524987 0.43277789 0.00000000
41 0.38606262 -0.33336339 0.43277789 0.27524987 0.00000000
42 0.00000000 0.00000000 0.00000000 0.00000000 -0.59490036
43 -1.20406519 -1.39440794 0.99271285 -1.56085147 0.00000000
44 -1.39440794 1.20406519 -1.56085147 -0.99271285 0.00000000
45 0.00000000 0.00000000 0.00000000 0.00000000 2.15741440
46 0.66769397 0.77324532 -0.58580735 0.92107024 0.00000000
47 0.77324532 -0.66769397 0.92107024 0.58580735 0.00000000
48 0.00000000 0.00000000 0.00000000 0.00000000 -1.41742855
49 0.00000000 0.00000000 0.00000000 0.00000000 0.00518534
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
51 0.00159919 0.00185200 0.00155900 -0.00245123 0.00000000
52 0.00000000 0.00000000 0.00000000 0.00000000 0.00518534
53 0.00185200 -0.00159919 -0.00245123 -0.00155900 0.00000000
54 0.00000000 0.00000000 0.00000000 0.00000000 0.01006351
55 0.00000000 0.00000000 0.00000000 0.00000000 0.09187358
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 -0.00869145 -0.01006542 -0.00837888 0.01317419 0.00000000
58 0.00000000 0.00000000 0.00000000 0.00000000 0.09187358
59 -0.01006542 0.00869145 0.01317419 0.00837888 0.00000000
60 0.00000000 0.00000000 0.00000000 0.00000000 0.04594399
61 0.48558216 0.56234465 -0.39978220 0.62858120 0.00000000
62 0.25148817 -0.21715894 0.28111006 0.17878804 0.00000000
63 0.00000000 0.00000000 0.00000000 0.00000000 -0.38072145
64 0.21715894 0.25148817 -0.17878804 0.28111006 0.00000000
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
66 0.21784541 0.25228316 -0.17814296 0.28009580 0.00000000
67 0.56234465 -0.48558216 0.62858120 0.39978220 0.00000000
68 0.00000000 0.00000000 0.00000000 0.00000000 -0.38072145
69 0.25228316 -0.21784541 0.28009580 0.17814296 0.00000000
70 0.00000000 0.00000000 0.00000000 0.00000000 -0.85450970
11 12 13 14 15
1 -1.98427916 2.02671846 0.00000000 0.00000000 0.00000000
2 -0.88608288 1.00540561 0.00000000 0.00000000 0.00000000
3 4.55889548 -4.97060928 0.00000000 0.00000000 0.00000000
4 -0.39044141 0.65499100 0.00000000 0.00000000 0.00000000
5 0.00000000 0.00000000 -1.33846368 0.66423687 -1.20731343
6 0.00000000 0.00000000 -0.66423687 -1.33846368 -1.02408062
7 -0.15561804 -0.16624837 0.00000000 0.00000000 0.00000000
8 0.00000000 0.00000000 5.08123786 -2.52165642 4.58416024
9 0.00000000 0.00000000 2.52165642 5.08123786 3.88842663
10 0.56615367 0.61360474 0.00000000 0.00000000 0.00000000
11 0.00000000 0.00000000 -0.91724608 0.45520000 -0.91192302
12 0.00000000 0.00000000 -0.45520000 -0.91724608 -0.77352133
13 -0.18874913 -0.23647404 0.00000000 0.00000000 0.00000000
14 -0.03663797 0.04532377 0.00000000 0.00000000 0.00000000
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
16 0.00000000 0.00000000 0.02337341 -0.01159948 -0.01918431
17 -0.03663797 0.04532377 0.00000000 0.00000000 0.00000000
18 0.00000000 0.00000000 0.01159948 0.02337341 -0.01627273
19 -0.04806169 0.03328649 0.00000000 0.00000000 0.00000000
20 -0.67153725 0.68793942 0.00000000 0.00000000 0.00000000
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
22 0.00000000 0.00000000 -0.15537515 0.07710774 0.13365090
23 -0.67153725 0.68793942 0.00000000 0.00000000 0.00000000
24 0.00000000 0.00000000 -0.07710774 -0.15537515 0.11336683
25 -0.59610034 0.78009346 0.00000000 0.00000000 0.00000000
26 0.00000000 0.00000000 -1.97930121 0.98226412 -1.78285278
27 0.00000000 0.00000000 -0.43928187 -0.88517041 -0.67630812
28 -0.10320654 -0.10714149 0.00000000 0.00000000 0.00000000
29 0.00000000 0.00000000 -0.88517041 0.43928187 -0.79731600
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
31 0.00000000 0.00000000 -0.88866205 0.44101466 -0.79506773
32 0.00000000 0.00000000 -0.98226412 -1.97930121 -1.51227092
33 -0.10320654 -0.10714149 0.00000000 0.00000000 0.00000000
34 0.00000000 0.00000000 -0.44101466 -0.88866205 -0.67440106
35 -0.22823750 -0.23967227 0.00000000 0.00000000 0.00000000
36 -1.98427847 -2.02671910 0.00000000 0.00000000 0.00000000
37 -0.88608254 -1.00540590 0.00000000 0.00000000 0.00000000
38 4.55889389 4.97061084 0.00000000 0.00000000 0.00000000
39 -0.39044123 -0.65499113 0.00000000 0.00000000 0.00000000
40 0.00000000 0.00000000 -1.33846219 0.66423613 1.20731456
41 0.00000000 0.00000000 -0.66423613 -1.33846219 1.02408159
42 0.15561812 -0.16624829 0.00000000 0.00000000 0.00000000
43 0.00000000 0.00000000 5.08123221 -2.52165362 -4.58416453
44 0.00000000 0.00000000 2.52165362 5.08123221 -3.88843027
45 -0.56615395 0.61360448 0.00000000 0.00000000 0.00000000
46 0.00000000 0.00000000 -0.91724493 0.45519943 0.91192377
47 0.00000000 0.00000000 -0.45519943 -0.91724493 0.77352197
48 0.18874928 -0.23647395 0.00000000 0.00000000 0.00000000
49 -0.03663796 -0.04532378 0.00000000 0.00000000 0.00000000
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
51 0.00000000 0.00000000 -0.02337342 0.01159949 -0.01918428
52 -0.03663796 -0.04532378 0.00000000 0.00000000 0.00000000
53 0.00000000 0.00000000 -0.01159949 -0.02337342 -0.01627270
54 -0.04806168 -0.03328651 0.00000000 0.00000000 0.00000000
55 -0.67153703 -0.68793967 0.00000000 0.00000000 0.00000000
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 0.00000000 0.00000000 0.15537524 -0.07710778 0.13365066
58 -0.67153703 -0.68793967 0.00000000 0.00000000 0.00000000
59 0.00000000 0.00000000 0.07710778 0.15537524 0.11336662
60 -0.59610010 -0.78009365 0.00000000 0.00000000 0.00000000
61 0.00000000 0.00000000 -1.97929902 0.98226303 1.78285446
62 0.00000000 0.00000000 -0.43928138 -0.88516943 0.67630875
63 0.10320659 -0.10714144 0.00000000 0.00000000 0.00000000
64 0.00000000 0.00000000 -0.88516943 0.43928138 0.79731675
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
66 0.00000000 0.00000000 -0.88866108 0.44101417 0.79506848
67 0.00000000 0.00000000 -0.98226303 -1.97929902 1.51227235
68 0.10320659 -0.10714144 0.00000000 0.00000000 0.00000000
69 0.00000000 0.00000000 -0.44101417 -0.88866108 0.67440170
70 0.22823761 -0.23967216 0.00000000 0.00000000 0.00000000
16 17 18 19 20
1 0.00000000 0.14674912 0.25112072 -0.24235128 0.00000000
2 0.00000000 0.08307843 0.06164027 -0.12063720 0.00000000
3 0.00000000 -0.33358165 -0.36734213 0.74253905 0.00000000
4 0.00000000 0.37710485 0.04266535 -0.10441913 0.00000000
5 1.02408062 0.00000000 0.00000000 0.00000000 0.36445238
6 -1.20731343 0.00000000 0.00000000 0.00000000 0.19551858
7 0.00000000 1.56345649 -1.35396141 -0.93214281 0.00000000
8 -3.88842663 0.00000000 0.00000000 0.00000000 -1.39322952
9 4.58416024 0.00000000 0.00000000 0.00000000 -0.74742895
10 0.00000000 -5.96954540 5.10435541 3.59196049 0.00000000
11 0.77352133 0.00000000 0.00000000 0.00000000 0.29888884
12 -0.91192302 0.00000000 0.00000000 0.00000000 0.16034556
13 0.00000000 1.43445980 -0.94868837 -0.63351683 0.00000000
14 0.00000000 -0.01035013 0.04627997 -0.04448655 0.00000000
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
16 0.01627273 0.00000000 0.00000000 0.00000000 0.09158507
17 0.00000000 -0.01035013 0.04627997 -0.04448655 0.00000000
18 -0.01918431 0.00000000 0.00000000 0.00000000 0.04913285
19 0.00000000 0.02428907 -0.07628501 0.06684404 0.00000000
20 0.00000000 0.09762929 -0.23983662 0.16033212 0.00000000
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
22 -0.11336683 0.00000000 0.00000000 0.00000000 -0.65036209
23 0.00000000 0.09762929 -0.23983662 0.16033212 0.00000000
24 0.13365090 0.00000000 0.00000000 0.00000000 -0.34890120
25 0.00000000 -0.20561923 0.54760718 -0.64702773 0.00000000
26 1.51227092 0.00000000 0.00000000 0.00000000 0.53752668
27 -0.79731600 0.00000000 0.00000000 0.00000000 0.12896215
28 0.00000000 1.01837813 -0.90803881 -0.61130090 0.00000000
29 0.67630812 0.00000000 0.00000000 0.00000000 0.24038924
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
31 0.67440106 0.00000000 0.00000000 0.00000000 0.23693642
32 -1.78285278 0.00000000 0.00000000 0.00000000 0.28836814
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53 0.01211605 0.01906178 0.00000000 0.00000000 0.00000000
54 0.00000000 0.00000000 0.03238589 -3.50112577 3.56298369
55 0.00000000 0.00000000 -0.04385743 -3.26815730 3.38463134
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57 -0.01882782 0.01196734 0.00000000 0.00000000 0.00000000
58 0.00000000 0.00000000 -0.04385743 -3.26815730 3.38463134
59 -0.01196734 -0.01882782 0.00000000 0.00000000 0.00000000
60 0.00000000 0.00000000 -0.10356778 -3.32662113 3.28543496
61 3.09011341 -1.96413878 0.00000000 0.00000000 0.00000000
62 0.87838956 1.38194073 0.00000000 0.00000000 0.00000000
63 0.00000000 0.00000000 1.75620145 -0.06586676 -0.01476908
64 1.38194073 -0.87838956 0.00000000 0.00000000 0.00000000
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66 1.38998738 -0.88350418 0.00000000 0.00000000 0.00000000
67 1.96413878 3.09011341 0.00000000 0.00000000 0.00000000
68 0.00000000 0.00000000 1.75620145 -0.06586676 -0.01476908
69 0.88350418 1.38998738 0.00000000 0.00000000 0.00000000
70 0.00000000 0.00000000 3.94101240 -0.12944076 -0.00090869
-----------------------------------------
UHF spin-down orbital coefficients
-----------------------------------------
1 2 3 4 5
1 0.49640838 -0.55071951 0.03955321 -0.05943376 0.00000000
2 0.00661247 -0.02632932 0.26016418 0.27226423 0.00000000
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18 0.00000000 0.00000000 0.00000000 0.00000000 -0.00160685
19 0.00569893 -0.00633892 0.01915371 0.01549093 0.00000000
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28 -0.00255477 -0.00400405 -0.06310296 0.01401271 0.00000000
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6 7 8 9 10
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26 -0.50751866 0.00000000 0.51300997 -0.63570977 0.00000000
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46 -0.66289397 0.00000000 -0.71177145 0.88201028 0.00000000
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11 12 13 14 15
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69 0.00000000 0.00000000 0.00465807 -0.05426311 0.00000000
70 0.00000000 0.00000000 0.00000000 0.00000000 0.54984219
61 62 63 64 65
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2 -0.84781254 -2.20949473 2.20978438 0.00000000 -0.00000000
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7 0.90666580 -0.06044554 0.46421905 0.00000000 0.00000000
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9 0.00000000 0.00000000 0.00000000 -1.75514945 6.07140786
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23 0.23338220 0.73021398 -0.63508664 0.00000000 0.00000000
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28 1.48373285 -0.08147960 0.69035292 0.00000000 0.00000000
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30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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33 1.48373285 -0.08147960 0.69035292 0.00000000 0.00000000
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39 -1.04963330 2.66206310 2.60034911 0.00000000 -0.00000000
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54 -0.21676213 0.36976617 0.38319502 0.00000000 0.00000000
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56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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58 0.23337910 -0.73020118 -0.63510247 0.00000000 0.00000000
59 0.00000000 0.00000000 0.00000000 0.00414893 -0.01435197
60 0.27333862 -0.62765888 -0.66076363 0.00000000 0.00000000
61 0.00000000 0.00000000 0.00000000 3.41791803 0.98806687
62 0.00000000 0.00000000 0.00000000 0.44187694 -1.52853941
63 -1.48373143 -0.08145844 -0.69035404 0.00000000 0.00000000
64 0.00000000 0.00000000 0.00000000 1.52853941 0.44187694
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68 -1.48373143 -0.08145844 -0.69035404 0.00000000 0.00000000
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70 -3.33366139 -0.22559370 -1.52683551 0.00000000 0.00000000
66 67 68 69 70
1 0.00000000 0.00000000 0.80512773 -54.24260561 -54.76445411
2 0.00000000 0.00000000 -0.20986475 26.29476311 26.43376662
3 0.00000000 0.00000000 -0.60845413 31.94661619 32.53187106
4 0.00000000 0.00000000 -0.07019454 15.31059630 15.25152958
5 0.84903816 -0.53247772 0.00000000 0.00000000 0.00000000
6 0.53247772 0.84903816 0.00000000 0.00000000 0.00000000
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8 -5.53577749 3.47178524 0.00000000 0.00000000 0.00000000
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18 -0.01187654 -0.01893720 0.00000000 0.00000000 0.00000000
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26 3.08508852 -1.93482574 0.00000000 0.00000000 0.00000000
27 0.86528038 1.37969353 0.00000000 0.00000000 0.00000000
28 0.00000000 0.00000000 1.74633697 0.06589694 -0.01472400
29 1.37969353 -0.86528038 0.00000000 0.00000000 0.00000000
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
31 1.38768882 -0.87029466 0.00000000 0.00000000 0.00000000
32 1.93482574 3.08508852 0.00000000 0.00000000 0.00000000
33 0.00000000 0.00000000 1.74633697 0.06589694 -0.01472400
34 0.87029466 1.38768882 0.00000000 0.00000000 0.00000000
35 0.00000000 0.00000000 3.91851566 0.12949102 -0.00080155
36 0.00000000 0.00000000 -0.80512808 -54.24258550 54.76447401
37 0.00000000 0.00000000 0.20986477 26.29475341 -26.43377627
38 0.00000000 0.00000000 0.60845436 31.94660424 -32.53188277
39 0.00000000 0.00000000 0.07019464 15.31059070 -15.25153520
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42 0.00000000 0.00000000 1.17777635 -0.09582919 -0.01576295
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44 3.47181221 5.53582049 0.00000000 0.00000000 0.00000000
45 0.00000000 0.00000000 -7.14320444 0.31946976 0.02937775
46 -0.43197617 0.27091560 0.00000000 0.00000000 0.00000000
47 -0.27091560 -0.43197617 0.00000000 0.00000000 0.00000000
48 0.00000000 0.00000000 0.67983898 -0.01514790 0.04977387
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51 -0.01893711 0.01187648 0.00000000 0.00000000 0.00000000
52 0.00000000 0.00000000 0.00477631 -3.51129305 3.52640037
53 -0.01187648 -0.01893711 0.00000000 0.00000000 0.00000000
54 0.00000000 0.00000000 0.03436456 -3.50102045 3.56289211
55 0.00000000 0.00000000 -0.04809564 -3.26792272 3.38440793
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 0.01869538 -0.01172488 0.00000000 0.00000000 0.00000000
58 0.00000000 0.00000000 -0.04809564 -3.26792272 3.38440793
59 0.01172488 0.01869538 0.00000000 0.00000000 0.00000000
60 0.00000000 0.00000000 -0.10642904 -3.32638637 3.28521502
61 -3.08511273 1.93484093 0.00000000 0.00000000 0.00000000
62 -0.86528717 -1.37970436 0.00000000 0.00000000 0.00000000
63 0.00000000 0.00000000 1.74633869 -0.06589695 -0.01472398
64 -1.37970436 0.86528717 0.00000000 0.00000000 0.00000000
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
66 -1.38769961 0.87030142 0.00000000 0.00000000 0.00000000
67 -1.93484093 -3.08511273 0.00000000 0.00000000 0.00000000
68 0.00000000 0.00000000 1.74633869 -0.06589695 -0.01472398
69 -0.87030142 -1.38769961 0.00000000 0.00000000 0.00000000
70 0.00000000 0.00000000 3.91851950 -0.12949101 -0.00080150
---------------------------------------
UHF spin-up orbital energies
---------------------------------------
1
1 -0.53462695
2 -0.46681905
3 0.24429086
4 0.25820391
5 0.41768632
6 0.43017674
7 0.43017674
8 0.53212967
9 0.53212967
10 0.74570918
11 1.08410945
12 1.17376053
13 1.79102419
14 1.79102419
15 1.84628961
16 1.84628961
17 1.87083090
18 1.92621307
19 1.96253939
20 2.02054686
21 2.02054686
22 2.06135266
23 2.06135266
24 2.07547081
25 2.07547081
26 2.16951572
27 2.16951572
28 2.57544255
29 3.08897147
30 3.09401249
31 4.41948996
32 4.41948996
33 4.43993824
34 4.46225273
35 4.46225273
36 4.62947205
37 6.05048522
38 6.05398883
39 6.05398883
40 6.05559032
41 6.05559032
42 6.05644634
43 6.05644634
44 6.05648805
45 6.05648805
46 6.05660329
47 6.05660329
48 6.06413688
49 6.06413688
50 6.10975341
51 8.03653708
52 8.08172906
53 8.08172906
54 8.11857049
55 8.11857049
56 8.12788695
57 8.12788695
58 8.18183716
59 8.18183716
60 8.45937196
61 9.65315251
62 9.66063949
63 9.67567551
64 9.69554043
65 9.69554043
66 9.71969126
67 9.71969126
68 9.84507685
69 22.39147760
70 22.79659631
---------------------------------------
UHF spin-down orbital energies
---------------------------------------
1
1 0.02076135
2 0.09188661
3 0.34411639
4 0.36772957
5 0.49660275
6 0.49660275
7 0.50804941
8 0.60009149
9 0.60009149
10 0.80940662
11 1.18891774
12 1.26267890
13 1.86199525
14 1.86199525
15 1.91341868
16 1.91341868
17 1.93952152
18 1.97855301
19 2.02422025
20 2.06714539
21 2.06714539
22 2.10660932
23 2.10660932
24 2.12060647
25 2.12060647
26 2.21507633
27 2.21507633
28 2.61993113
29 3.16305197
30 3.16990026
31 4.46855635
32 4.46855635
33 4.48720327
34 4.51067688
35 4.51067688
36 4.67698291
37 6.08281277
38 6.08621341
39 6.08621341
40 6.08769194
41 6.08769194
42 6.08852146
43 6.08852146
44 6.08856118
45 6.08856118
46 6.08865719
47 6.08865719
48 6.09610905
49 6.09610905
50 6.14156594
51 8.08201874
52 8.12685958
53 8.12685958
54 8.16337007
55 8.16337007
56 8.17260142
57 8.17260142
58 8.22616000
59 8.22616000
60 8.50189177
61 9.70234390
62 9.72313027
63 9.73311112
64 9.73930464
65 9.73930464
66 9.76317793
67 9.76317793
68 9.88744661
69 22.40379944
70 22.80896440
Total CPU time for UHF = 1.235 seconds
AO to MO transformation... Please be patient
Total CPU time for AO to MO transformation = 14.841 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 | 0.728580 | 19.825685 |
| 2 | 0.740900 | 20.160907 |
| 3 | 0.810540 | 22.055916 |
| 4 | 0.816399 | 22.215345 |
| 5 | 0.918952 | 25.005970 |
| 6 | 0.919037 | 25.008259 |
| 7 | 0.919037 | 25.008259 |
| 8 | 0.979399 | 26.650795 |
| 9 | 0.979399 | 26.650795 |
| 10 | 0.994424 | 27.059643 |
| 11 | 1.057925 | 28.787598 |
| 12 | 1.057925 | 28.787598 |
| 13 | 1.099772 | 29.926331 |
| 14 | 1.099772 | 29.926331 |
| 15 | 1.251262 | 34.048560 |
| 16 | 1.308155 | 35.596701 |
| 17 | 1.587583 | 43.200323 |
| 18 | 1.630454 | 44.366907 |
| 19 | 1.706920 | 46.447670 |
| 20 | 1.751324 | 47.655953 |
-------------------------------------------------------------
*** 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| -14.547940 0.564945| 0.093318 -0.828437| 0.962094 0.980881| -14.458160 -0.247654|
| 2| -12.702793 2.500362| 0.006152 -0.802194| 0.964495 0.981187| -12.696860 1.713259|
| 3| 6.647493 9.363884| -0.156770 -0.865968| 0.994161 0.973526| 6.491639 8.520842|
| 4| 7.026086 10.006431| -0.135926 -1.050231| 0.994861 0.967676| 6.890859 8.990148|
| 5| 11.365824 13.513249| -0.400293 -0.582596| 0.986778 0.979190| 10.970823 12.942777|
| 6| 11.705705 13.513249| -0.305419 -0.582596| 0.989972 0.979190| 11.403349 12.942777|
| 7| 11.705705 13.824729| -0.305419 -0.795996| 0.989972 0.971578| 11.403349 13.051356|
| 8| 14.479986 16.329321| -0.342427 -0.651549| 0.988873 0.973761| 14.141369 15.694868|
| 9| 14.479986 16.329321| -0.342427 -0.651549| 0.988873 0.973761| 14.141369 15.694868|
| 10| 20.291780 22.025076| -0.466512 -0.932327| 0.982449 0.816893| 19.833457 21.263465|
| 11| 29.500121 32.352099| 0.120712 2.423523| 0.267998 0.058365| 29.532471 32.493548|
| 12| 31.939651 34.359243| -0.436019 -0.910240| 0.487900 0.641023| 31.726917 33.775758|
| 13| 48.736251 50.667472| -0.788696 -0.949538| 0.919730 0.901541| 48.010863 49.811423|
| 14| 48.736251 50.667472| -0.788696 -0.949538| 0.919730 0.901541| 48.010863 49.811423|
| 15| 50.240099 52.066774| -0.757363 -0.918580| 0.861163 0.836709| 49.587886 51.298190|
| 16| 50.240099 52.066774| -0.757363 -0.918580| 0.861163 0.836709| 49.587886 51.298190|
| 17| 50.907902 52.777069| -0.959289 -1.080073| 0.855481 0.779289| 50.087248 51.935379|
| 18| 52.414927 53.839170| -0.717637 -0.833657| 0.795255 0.624010| 51.844224 53.318959|
| 19| 53.403417 55.081839| -0.690065 -0.829723| 0.830270 0.779092| 52.830476 54.435408|
| 20| 54.981881 56.249891| -0.395373 -0.484566| 0.905128 0.897229| 54.624017 55.815124|
| 21| 54.981881 56.249891| -0.395373 -0.484566| 0.905128 0.897229| 54.624017 55.815124|
| 22| 56.092263 57.323759| -0.567667 -0.667480| 0.953424 0.948451| 55.551035 56.690687|
| 23| 56.092263 57.323759| -0.567667 -0.667480| 0.953424 0.948451| 55.551035 56.690687|
| 24| 56.476437 57.704641| -0.574807 -0.675273| 0.952116 0.946957| 55.929155 57.065186|
| 25| 56.476437 57.704641| -0.574807 -0.675273| 0.952116 0.946957| 55.929155 57.065186|
| 26| 59.035530 60.275297| -0.799609 -0.909280| 0.725233 0.864357| 58.455627 59.489354|
| 27| 59.035530 60.275297| -0.799609 -0.909280| 0.725233 0.864357| 58.455627 59.489354|
| 28| 70.081361 71.291957| -1.637068 -0.780282| 0.772931 0.204111| 68.816020 71.132693|
| 29| 84.055195 86.071028| -0.220675 -0.491750| 0.594673 0.383211| 83.923965 85.882584|
| 30| 84.192368 86.257380| -0.021473 -0.382875| 0.408416 0.596784| 84.183598 86.028886|
| 31| 120.260447 121.595612| -0.576915 -0.653954| 0.847079 0.855185| 119.771755 121.036360|
| 32| 120.260447 121.595612| -0.576915 -0.653954| 0.847079 0.855185| 119.771755 121.036360|
| 33| 120.816873 122.103020| 0.000258 0.722535| 0.449136 0.165942| 120.816989 122.222920|
| 34| 121.424082 122.741770| -0.695817 -0.735349| 0.805903 0.807473| 120.863320 122.147996|
| 35| 121.424082 122.741770| -0.695817 -0.735349| 0.805903 0.807473| 120.863320 122.147996|
| 36| 125.974351 127.267187| -0.765147 -0.836146| 0.923136 0.912224| 125.268016 126.504435|
| 37| 164.642089 165.521766| -0.694267 -0.727557| 0.954847 0.954206| 163.979170 164.827527|
| 38| 164.737427 165.614302| -0.724674 -0.801966| 0.842767 0.916225| 164.126695 164.879521|
| 39| 164.737427 165.614302| -0.724674 -0.801966| 0.842767 0.916225| 164.126695 164.879521|
| 40| 164.781006 165.654535| -0.777424 -0.816393| 0.959368 0.957159| 164.035170 164.873117|
| 41| 164.781006 165.654535| -0.777424 -0.816393| 0.959368 0.957159| 164.035170 164.873117|
| 42| 164.804299 165.677108| -0.776984 -0.816338| 0.959969 0.957778| 164.058419 164.895237|
| 43| 164.804299 165.677108| -0.776984 -0.816338| 0.959969 0.957778| 164.058419 164.895237|
| 44| 164.805434 165.678188| -0.776932 -0.816281| 0.959963 0.957773| 164.059609 164.896377|
| 45| 164.805434 165.678188| -0.776932 -0.816281| 0.959963 0.957773| 164.059609 164.896377|
| 46| 164.808570 165.680801| -0.778687 -0.817567| 0.959263 0.957064| 164.061604 164.898337|
| 47| 164.808570 165.680801| -0.778687 -0.817567| 0.959263 0.957064| 164.061604 164.898337|
| 48| 165.013570 165.883577| -0.762475 -0.798779| 0.954746 0.952545| 164.285600 165.122704|
| 49| 165.013570 165.883577| -0.762475 -0.798779| 0.954746 0.952545| 164.285600 165.122704|
| 50| 166.254859 167.120522| -0.811090 -0.844194| 0.949006 0.948184| 165.485129 166.320070|
| 51| 218.685313 219.922932| -1.708806 -1.787769| 0.885389 0.878045| 217.172354 218.353191|
| 52| 219.915049 221.143113| -2.018837 -2.093863| 0.829451 0.868834| 218.240523 219.323893|
| 53| 219.915049 221.143113| -2.018837 -2.093863| 0.829451 0.868834| 218.240523 219.323893|
| 54| 220.917555 222.136614| -2.196886 -2.292869| 0.869127 0.862282| 219.008182 220.159515|
| 55| 220.917555 222.136614| -2.196886 -2.292869| 0.869127 0.862282| 219.008182 220.159515|
| 56| 221.171069 222.387812| -2.230618 -2.328375| 0.865043 0.857841| 219.241489 220.390437|
| 57| 221.171069 222.387812| -2.230618 -2.328375| 0.865043 0.857841| 219.241489 220.390437|
| 58| 222.639129 223.845215| -2.351886 -2.455421| 0.838684 0.825187| 220.666640 221.819033|
| 59| 222.639129 223.845215| -2.351886 -2.455421| 0.838684 0.825187| 220.666640 221.819033|
| 60| 230.191236 231.348259| -2.771093 -6.702959| 0.062469 0.036361| 230.018128 231.104535|
| 61| 262.675659 264.014225| -2.059743 -1.792370| 0.897141 0.913463| 260.827781 262.376961|
| 62| 262.879390 264.579851| -2.707816 -2.877479| 0.807479 0.808324| 260.692885 262.253917|
| 63| 263.288541 264.851444| -2.273858 -2.753791| 0.838393 0.849673| 261.382155 262.511623|
| 64| 263.829093 265.019978| -1.674683 -1.741097| 0.916416 0.915771| 262.294387 263.425533|
| 65| 263.829093 265.019978| -1.674683 -1.741097| 0.916416 0.915771| 262.294387 263.425533|
| 66| 264.486271 265.669603| -1.730414 -1.768646| 0.855957 0.815125| 263.005112 264.227936|
| 67| 264.486271 265.669603| -1.730414 -1.768646| 0.855957 0.815125| 263.005112 264.227936|
| 68| 267.898186 269.051126| -1.873843 -1.950064| 0.908773 0.903200| 266.195289 267.289829|
| 69| 609.303141 609.638435| -0.876470 -0.879651| 0.971919 0.971704| 608.451283 608.783674|
| 70| 620.326982 620.663535| -1.376555 -1.387372| 0.926174 0.923453| 619.052054 619.382362|
--------------------------------------------------------------------------------------------------------------------------------
UG0W0 HOMO energy: 0.000000 eV
UG0W0 LUMO energy: -0.247654 eV
UG0W0 HOMO-LUMO gap : -0.247654 eV
--------------------------------------------------------------------------------------------------------------------------------
RPA@UG0W0 total energy : -1.024610 au
RPA@UG0W0 correlation energy: -0.028680 au
GM@UG0W0 total energy : -1.050804 au
GM@UG0W0 correlation energy: -0.054875 au
--------------------------------------------------------------------------------------------------------------------------------
-------------------------------------------------------------
BSE@UGW calculation: spin-flip manifold
-------------------------------------------------------------
| State | Excitation energy (au) | Excitation energy (eV) |
-------------------------------------------------------------
| 1 | 0.012163 | 0.330983 |
| 2 | 0.024522 | 0.667274 |
| 3 | 0.310265 | 8.442752 |
| 4 | 0.325874 | 8.867495 |
| 5 | 0.449924 | 12.243062 |
| 6 | 0.451548 | 12.287250 |
| 7 | 0.573916 | 15.617051 |
| 8 | 0.573916 | 15.617051 |
| 9 | 0.597867 | 16.268796 |
| 10 | 0.597867 | 16.268796 |
| 11 | 0.598743 | 16.292618 |
| 12 | 0.624444 | 16.991997 |
| 13 | 0.638840 | 17.383734 |
| 14 | 0.653237 | 17.775493 |
| 15 | 0.816544 | 22.219305 |
| 16 | 0.816544 | 22.219305 |
| 17 | 0.844639 | 22.983805 |
| 18 | 0.844639 | 22.983805 |
| 19 | 0.955713 | 26.006288 |
| 20 | 1.012382 | 27.548316 |
-------------------------------------------------------------
-------------------------------------------------------------
Excitation n. 1: 0.330983 eV f = 0.0000 <S**2> = 0.0059
-------------------------------------------------------------
1A -> 2B = -0.478351
1A -> 4B = -0.254323
2A -> 1B = -0.788214
2A -> 3B = 0.270198
-------------------------------------------------------------
Excitation n. 2: 0.667274 eV f = 0.0000 <S**2> = 1.9965
-------------------------------------------------------------
1A -> 1B = 0.664174
1A -> 3B = -0.248392
2A -> 2B = 0.625589
2A -> 4B = 0.306506
-------------------------------------------------------------
Excitation n. 3: 8.442752 eV f = 0.0000 <S**2> = 0.1763
-------------------------------------------------------------
1A -> 1B = -0.691891
1A -> 7B = 0.152279
2A -> 2B = 0.696128
-------------------------------------------------------------
Excitation n. 4: 8.867495 eV f = 0.0000 <S**2> = 0.2051
-------------------------------------------------------------
1A -> 2B = 0.751087
1A -> 4B = 0.217475
2A -> 1B = -0.584078
2A -> 3B = -0.105360
2A -> 7B = 0.182561
-------------------------------------------------------------
Excitation n. 5: 12.243062 eV f = 0.0000 <S**2> = 0.9718
-------------------------------------------------------------
1A -> 2B = -0.371423
1A -> 4B = 0.445761
2A -> 1B = -0.189818
2A -> 3B = -0.775811
-------------------------------------------------------------
Excitation n. 6: 12.287250 eV f = 0.0000 <S**2> = 0.9974
-------------------------------------------------------------
1A -> 1B = 0.265496
1A -> 3B = 0.553655
2A -> 2B = 0.303973
2A -> 4B = -0.713362
-------------------------------------------------------------
Excitation n. 7: 15.617051 eV f = 0.0000 <S**2> = 1.0000
-------------------------------------------------------------
1A -> 8B = -0.310205
1A -> 9B = 0.316145
2A -> 5B = 0.746867
2A -> 6B = -0.491364
-------------------------------------------------------------
Excitation n. 8: 15.617051 eV f = 0.0000 <S**2> = 1.0000
-------------------------------------------------------------
1A -> 8B = -0.316145
1A -> 9B = -0.310205
2A -> 5B = 0.491364
2A -> 6B = 0.746867
-------------------------------------------------------------
Excitation n. 9: 16.268796 eV f = 0.0000 <S**2> = 1.0000
-------------------------------------------------------------
1A -> 5B = 0.603087
1A -> 6B = 0.471830
2A -> 8B = -0.575193
2A -> 9B = -0.278501
-------------------------------------------------------------
Excitation n. 10: 16.268796 eV f = 0.0000 <S**2> = 1.0000
-------------------------------------------------------------
1A -> 5B = -0.471830
1A -> 6B = 0.603087
2A -> 8B = 0.278501
2A -> 9B = -0.575193
-------------------------------------------------------------
Excitation n. 11: 16.292618 eV f = 0.0000 <S**2> = 0.9638
-------------------------------------------------------------
1A -> 2B = -0.232478
1A -> 4B = 0.110462
1A -> 10B = 0.221501
2A -> 7B = 0.935564
-------------------------------------------------------------
Excitation n. 12: 16.991997 eV f = 0.0000 <S**2> = 0.9617
-------------------------------------------------------------
1A -> 3B = 0.696822
1A -> 7B = 0.427255
2A -> 2B = -0.135647
2A -> 4B = 0.538384
2A -> 10B = 0.111673
-------------------------------------------------------------
Excitation n. 13: 17.383734 eV f = 0.0000 <S**2> = 0.8700
-------------------------------------------------------------
1A -> 2B = 0.120231
1A -> 4B = -0.808889
2A -> 3B = -0.549633
2A -> 7B = 0.135056
-------------------------------------------------------------
Excitation n. 14: 17.775493 eV f = 0.0000 <S**2> = 0.8836
-------------------------------------------------------------
1A -> 3B = 0.364079
1A -> 7B = -0.826196
2A -> 2B = 0.112534
2A -> 4B = 0.281582
2A -> 10B = -0.296991
-------------------------------------------------------------
Excitation n. 15: 22.219305 eV f = 0.0000 <S**2> = 1.0000
-------------------------------------------------------------
1A -> 5B = -0.466941
1A -> 6B = -0.439990
2A -> 8B = -0.656311
2A -> 9B = -0.395840
-------------------------------------------------------------
Excitation n. 16: 22.219305 eV f = 0.0000 <S**2> = 1.0000
-------------------------------------------------------------
1A -> 5B = 0.439990
1A -> 6B = -0.466941
2A -> 8B = 0.395840
2A -> 9B = -0.656311
-------------------------------------------------------------
Excitation n. 17: 22.983805 eV f = 0.0000 <S**2> = 1.0000
-------------------------------------------------------------
1A -> 8B = -0.863467
1A -> 9B = -0.231622
2A -> 5B = -0.396505
2A -> 6B = -0.203936
-------------------------------------------------------------
Excitation n. 18: 22.983805 eV f = 0.0000 <S**2> = 1.0000
-------------------------------------------------------------
1A -> 8B = -0.231622
1A -> 9B = 0.863467
2A -> 5B = -0.203936
2A -> 6B = 0.396505
-------------------------------------------------------------
Excitation n. 19: 26.006288 eV f = 0.0000 <S**2> = 0.9972
-------------------------------------------------------------
1A -> 7B = -0.313258
1A -> 11B = 0.102579
2A -> 10B = 0.937441
-------------------------------------------------------------
Excitation n. 20: 27.548316 eV f = 0.0000 <S**2> = 0.9974
-------------------------------------------------------------
1A -> 10B = -0.957160
2A -> 7B = 0.230941
2A -> 11B = -0.122567
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 = -0.9959292798
-------------------------------------------------------------------------------
Total CPU time for G0W0 = 0.501 seconds
Total CPU time for QuAcK = 17.712 seconds
Reference in New Issue Copy Permalink