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sfBSE/output/H2/BSE/h2_bse_52.out

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BSE output H2
2021-01-18 09:35:59 +01:00
210 significant shell pairs computed in 0.000113 seconds
0
Computed Electron repulsion integrals Integrals in parallel in 3.420191 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 5.7636646826
------------------
Nuclear repulsion energy = 0.1735007248
------------------
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 = 1.057 seconds
Lowdin orthogonalization
************************************************
* Unrestricted Hartree-Fock calculation *
************************************************
----------------------------------------------------------
| # | E(UHF) | Ex(UHF) | Conv |
----------------------------------------------------------
| 1 | -0.8141290197 | -0.4033261731 | 1.000000 |
| 2 | -0.8716794129 | -0.4081869803 | 0.075347 |
| 3 | -0.9485816396 | -0.5017961307 | 0.075561 |
| 4 | -0.9900394945 | -0.5753682584 | 0.035559 |
| 5 | -0.9985118090 | -0.6052161383 | 0.012753 |
| 6 | -0.9997955218 | -0.6167091263 | 0.004694 |
| 7 | -0.9999835820 | -0.6213065773 | 0.001967 |
| 8 | -1.0000116954 | -0.6231734605 | 0.000812 |
| 9 | -1.0000159990 | -0.6239328696 | 0.000333 |
| 10 | -1.0000166695 | -0.6242411360 | 0.000136 |
| 11 | -1.0000167752 | -0.6243659381 | 0.000055 |
| 12 | -1.0000167920 | -0.6244163459 | 0.000022 |
| 13 | -1.0000167947 | -0.6244366673 | 0.000009 |
| 14 | -1.0000167951 | -0.6244448477 | 0.000004 |
| 15 | -1.0000167952 | -0.6244481370 | 0.000001 |
| 16 | -1.0000167952 | -0.6244494584 | 0.000001 |
| 17 | -1.0000167952 | -0.6244499890 | 0.000000 |
| 18 | -1.0000167952 | -0.6244502019 | 0.000000 |
----------------------------------------------------------
-------------------------------------------------
Summary
-------------------------------------------------
One-electron energy: -1.3472059183 au
One-electron a energy: -0.6736029592 au
One-electron b energy: -0.6736029592 au
Kinetic energy: 0.9986998169 au
Kinetic a energy: 0.4993499085 au
Kinetic b energy: 0.4993499085 au
Potential energy: -2.3459057352 au
Potential a energy: -1.1729528676 au
Potential b energy: -1.1729528676 au
-------------------------------------------------
Two-electron energy: 0.1736883983 au
Two-electron aa energy: -0.0000000000 au
Two-electron ab energy: 0.1736883983 au
Two-electron bb energy: -0.0000000000 au
Hartree energy: 0.7981386002 au
Hartree aa energy: 0.3122251009 au
Hartree ab energy: 0.1736883983 au
Hartree bb energy: 0.3122251009 au
Exchange energy: -0.6244502019 au
Exchange a energy: -0.3122251009 au
Exchange b energy: -0.3122251009 au
-------------------------------------------------
Electronic energy: -1.1735175200 au
Nuclear repulsion: 0.1735007248 au
UHF energy: -1.0000167952 au
-------------------------------------------------
UHF HOMO a energy: -13.603368 eV
UHF LUMO a energy: 1.301487 eV
UHF HOMOa-LUMOa gap: 14.904855 eV
-------------------------------------------------
UHF HOMO b energy: -13.603368 eV
UHF LUMO b energy: 1.301487 eV
UHF HOMOb-LUMOb gap : 14.904855 eV
-------------------------------------------------
S (exact) : 1.000000
S : 2.232052
<S**2> (exact) : 0.000000
<S**2> : 0.995514
-------------------------------------------------
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 1.01023820 0.07583928 -0.07903196 -0.01193272 0.14055509
2 -0.00495565 -0.00482152 -0.24498289 -0.02361458 0.04241844
3 -0.00752427 0.09282872 2.63545260 0.16124929 -0.34470082
4 -0.00249099 -0.01252919 -2.06624095 -0.29022088 0.06414823
5 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
6 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
7 0.00017814 -0.00609221 0.04089619 0.05045580 -0.58405822
8 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
9 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
10 -0.00064326 0.01834010 -0.14713358 -0.17468282 2.11343765
11 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
12 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
13 0.00028297 -0.02244311 0.07559067 0.13599138 -1.16698041
14 0.00071778 -0.00087441 -0.02404395 -0.00139337 0.00221578
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
16 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
17 0.00071778 -0.00087441 -0.02404395 -0.00139337 0.00221578
18 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
19 0.00070987 -0.00172092 -0.02428470 0.00203737 0.00760684
20 0.00090210 -0.01193091 -0.27892234 -0.00568369 0.05760896
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
22 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
23 0.00090210 -0.01193091 -0.27892234 -0.00568369 0.05760896
24 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
25 0.00093945 -0.00953932 -0.27749244 -0.01851780 0.03353604
26 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
27 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
28 0.00011623 -0.00381394 0.02675432 0.03280953 -0.37949335
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 0.00011623 -0.00381394 0.02675432 0.03280953 -0.37949335
34 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
35 0.00026473 -0.00816091 0.05985723 0.07149453 -0.85100297
36 0.01150676 -0.72767313 0.07559090 -0.04690866 0.16892916
37 -0.00106784 -0.01965647 0.00424597 0.36183896 0.09960743
38 -0.00501500 0.77198674 -0.05343680 -2.99334988 -0.84144074
39 -0.00052009 -0.87147621 0.26274640 1.87072792 0.45314136
40 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
41 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
42 -0.00017439 -0.00305875 -0.01178682 0.00814705 0.48986013
43 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
44 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
45 0.00016192 0.01111709 0.04763004 -0.02889808 -1.78724333
46 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
47 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
48 -0.00060018 -0.00425003 -0.00361818 0.01397541 0.90188680
49 0.00009214 -0.00879093 0.00073764 0.02547700 0.00570671
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
51 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
52 0.00009214 -0.00879093 0.00073764 0.02547700 0.00570671
53 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
54 0.00004365 -0.00884313 -0.00272548 0.02487680 0.01226465
55 0.00012820 -0.07815969 -0.00617249 0.32320577 0.11109556
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
58 0.00012820 -0.07815969 -0.00617249 0.32320577 0.11109556
59 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
60 0.00049350 -0.07794111 0.00696615 0.32558527 0.08191349
61 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
62 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
63 -0.00002990 -0.00202826 -0.00756332 0.00549324 0.31930008
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 -0.00002990 -0.00202826 -0.00756332 0.00549324 0.31930008
69 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
70 -0.00016950 -0.00455364 -0.01867375 0.01194711 0.71667094
6 7 8 9 10
1 0.00000000 0.00000000 0.00000000 0.00000000 -0.08028101
2 0.00000000 0.00000000 0.00000000 0.00000000 -0.08423194
3 0.00000000 0.00000000 0.00000000 0.00000000 0.68156956
4 0.00000000 0.00000000 0.00000000 0.00000000 -0.56087722
5 -0.48961231 0.52079636 0.02678921 0.14783450 0.00000000
6 0.52079636 0.48961231 0.14783450 -0.02678921 0.00000000
7 0.00000000 0.00000000 0.00000000 0.00000000 -0.36895688
8 1.76763153 -1.88021429 -0.09639406 -0.53194436 0.00000000
9 -1.88021429 -1.76763153 -0.53194436 0.09639406 0.00000000
10 0.00000000 0.00000000 0.00000000 0.00000000 1.32251364
11 -0.99690421 1.06039834 0.06231187 0.34386398 0.00000000
12 1.06039834 0.99690421 0.34386398 -0.06231187 0.00000000
13 0.00000000 0.00000000 0.00000000 0.00000000 -0.93252318
14 0.00000000 0.00000000 0.00000000 0.00000000 -0.00154203
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
16 0.00021981 -0.00023381 0.00025013 0.00138035 0.00000000
17 0.00000000 0.00000000 0.00000000 0.00000000 -0.00154203
18 -0.00023381 -0.00021981 0.00138035 -0.00025013 0.00000000
19 0.00000000 0.00000000 0.00000000 0.00000000 -0.01098328
20 0.00000000 0.00000000 0.00000000 0.00000000 -0.08772061
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
22 -0.00096108 0.00102229 -0.00111236 -0.00613848 0.00000000
23 0.00000000 0.00000000 0.00000000 0.00000000 -0.08772061
24 0.00102229 0.00096108 -0.00613848 0.00111236 0.00000000
25 0.00000000 0.00000000 0.00000000 0.00000000 -0.04206924
26 -0.71274888 0.75814479 0.03870430 0.21358714 0.00000000
27 0.33905266 0.31875099 0.09551907 -0.01730909 0.00000000
28 0.00000000 0.00000000 0.00000000 0.00000000 -0.23823641
29 -0.31875099 0.33905266 0.01730909 0.09551907 0.00000000
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
31 -0.31883477 0.33914177 0.01721791 0.09501590 0.00000000
32 0.75814479 0.71274888 0.21358714 -0.03870430 0.00000000
33 0.00000000 0.00000000 0.00000000 0.00000000 -0.23823641
34 0.33914177 0.31883477 0.09501590 -0.01721791 0.00000000
35 0.00000000 0.00000000 0.00000000 0.00000000 -0.52962842
36 0.00000000 0.00000000 0.00000000 0.00000000 0.04561131
37 0.00000000 0.00000000 0.00000000 0.00000000 0.08819144
38 0.00000000 0.00000000 0.00000000 0.00000000 -0.67537476
39 0.00000000 0.00000000 0.00000000 0.00000000 0.56286692
40 -0.14229770 0.15136082 -0.13684842 -0.75518911 0.00000000
41 0.15136082 0.14229770 -0.75518911 0.13684842 0.00000000
42 0.00000000 0.00000000 0.00000000 0.00000000 -0.57942397
43 0.51843872 -0.55145876 0.49842603 2.75053155 0.00000000
44 -0.55145876 -0.51843872 2.75053155 -0.49842603 0.00000000
45 0.00000000 0.00000000 0.00000000 0.00000000 2.10823867
46 -0.25441509 0.27061912 -0.26830177 -1.48060580 0.00000000
47 0.27061912 0.25441509 -1.48060580 0.26830177 0.00000000
48 0.00000000 0.00000000 0.00000000 0.00000000 -1.26950825
49 0.00000000 0.00000000 0.00000000 0.00000000 0.00191059
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
51 -0.00085676 0.00091133 0.00005598 0.00030892 0.00000000
52 0.00000000 0.00000000 0.00000000 0.00000000 0.00191059
53 0.00091133 0.00085676 0.00030892 -0.00005598 0.00000000
54 0.00000000 0.00000000 0.00000000 0.00000000 0.00883111
55 0.00000000 0.00000000 0.00000000 0.00000000 0.07913902
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 0.00365962 -0.00389271 -0.00024312 -0.00134165 0.00000000
58 0.00000000 0.00000000 0.00000000 0.00000000 0.07913902
59 -0.00389271 -0.00365962 -0.00134165 0.00024312 0.00000000
60 0.00000000 0.00000000 0.00000000 0.00000000 0.04657570
61 -0.20847518 0.22175323 -0.19956148 -1.10126700 0.00000000
62 0.09917106 0.09323293 -0.49250157 0.08924661 0.00000000
63 0.00000000 0.00000000 0.00000000 0.00000000 -0.37622739
64 -0.09323293 0.09917106 -0.08924661 -0.49250157 0.00000000
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
66 -0.09354855 0.09950678 -0.08922699 -0.49239335 0.00000000
67 0.22175323 0.20847518 -1.10126700 0.19956148 0.00000000
68 0.00000000 0.00000000 0.00000000 0.00000000 -0.37622739
69 0.09950678 0.09354855 -0.49239335 0.08922699 0.00000000
70 0.00000000 0.00000000 0.00000000 0.00000000 -0.83915973
11 12 13 14 15
1 2.84056826 -0.64986372 -0.06899463 0.00000000 0.00000000
2 1.27218295 -0.36396145 -0.09596024 0.00000000 0.00000000
3 -6.65314753 1.64411464 0.23818730 0.00000000 0.00000000
4 0.72191887 -0.33030872 -0.03406482 0.00000000 0.00000000
5 0.00000000 0.00000000 0.00000000 -2.15128485 0.05671477
6 0.00000000 0.00000000 0.00000000 0.05671477 2.15128485
7 -0.04410810 -0.09484455 -1.71330028 0.00000000 0.00000000
8 0.00000000 0.00000000 0.00000000 8.16675117 -0.21530176
9 0.00000000 0.00000000 0.00000000 -0.21530176 -8.16675117
10 0.16777956 0.35608504 6.50810079 0.00000000 0.00000000
11 0.00000000 0.00000000 0.00000000 -1.55128369 0.04089681
12 0.00000000 0.00000000 0.00000000 0.04089681 1.55128369
13 0.00879791 -0.11567096 -1.19586960 0.00000000 0.00000000
14 0.05857965 -0.01389996 -0.00798719 0.00000000 0.00000000
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
16 0.00000000 0.00000000 0.00000000 0.00257316 -0.00006784
17 0.05857965 -0.01389996 -0.00798719 0.00000000 0.00000000
18 0.00000000 0.00000000 0.00000000 -0.00006784 -0.00257316
19 0.06312296 -0.00571213 0.01814892 0.00000000 0.00000000
20 0.96079836 -0.20853596 0.03489143 0.00000000 0.00000000
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
22 0.00000000 0.00000000 0.00000000 -0.01661641 0.00043806
23 0.96079836 -0.20853596 0.03489143 0.00000000 0.00000000
24 0.00000000 0.00000000 0.00000000 0.00043806 0.01661641
25 0.93795495 -0.24756641 -0.13356881 0.00000000 0.00000000
26 0.00000000 0.00000000 0.00000000 -3.17985520 0.08383118
27 0.00000000 0.00000000 0.00000000 0.03749044 1.42207448
28 -0.02959088 -0.06106832 -1.13165580 0.00000000 0.00000000
29 0.00000000 0.00000000 0.00000000 -1.42207448 0.03749044
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
31 0.00000000 0.00000000 0.00000000 -1.42235860 0.03749794
32 0.00000000 0.00000000 0.00000000 0.08383118 3.17985520
33 -0.02959088 -0.06106832 -1.13165580 0.00000000 0.00000000
34 0.00000000 0.00000000 0.00000000 0.03749794 1.42235860
35 -0.06773012 -0.14072929 -2.53391588 0.00000000 0.00000000
36 0.80323849 2.89746702 -0.10292331 0.00000000 0.00000000
37 0.27995031 1.26649849 -0.08656391 0.00000000 0.00000000
38 -1.68353467 -6.54798393 0.21760862 0.00000000 0.00000000
39 0.00544234 0.66532958 0.05561973 0.00000000 0.00000000
40 0.00000000 0.00000000 0.00000000 -0.64895166 0.01710845
41 0.00000000 0.00000000 0.00000000 0.01710845 0.64895166
42 0.08797073 0.00089126 1.20012343 0.00000000 0.00000000
43 0.00000000 0.00000000 0.00000000 2.44396700 -0.06443081
44 0.00000000 0.00000000 0.00000000 -0.06443081 -2.44396700
45 -0.32916583 -0.00406733 -4.52998859 0.00000000 0.00000000
46 0.00000000 0.00000000 0.00000000 -0.42267007 0.01114294
47 0.00000000 0.00000000 0.00000000 0.01114294 0.42267007
48 0.08392504 -0.05923427 0.72682643 0.00000000 0.00000000
49 0.01615196 0.06044515 -0.01450231 0.00000000 0.00000000
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
51 0.00000000 0.00000000 0.00000000 -0.00798396 0.00021048
52 0.01615196 0.06044515 -0.01450231 0.00000000 0.00000000
53 0.00000000 0.00000000 0.00000000 0.00021048 0.00798396
54 0.02495222 0.06110661 0.02751864 0.00000000 0.00000000
55 0.27680743 0.97588075 0.06116359 0.00000000 0.00000000
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 0.00000000 0.00000000 0.00000000 0.04950525 -0.00130512
58 0.27680743 0.97588075 0.06116359 0.00000000 0.00000000
59 0.00000000 0.00000000 0.00000000 -0.00130512 -0.04950525
60 0.23609513 0.97115813 -0.20029350 0.00000000 0.00000000
61 0.00000000 0.00000000 0.00000000 -0.96058530 0.02532411
62 0.00000000 0.00000000 0.00000000 0.01132529 0.42958681
63 0.05695786 0.00171627 0.79248190 0.00000000 0.00000000
64 0.00000000 0.00000000 0.00000000 -0.42958681 0.01132529
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
66 0.00000000 0.00000000 0.00000000 -0.43058935 0.01135172
67 0.00000000 0.00000000 0.00000000 0.02532411 0.96058530
68 0.05695786 0.00171627 0.79248190 0.00000000 0.00000000
69 0.00000000 0.00000000 0.00000000 0.01135172 0.43058935
70 0.13162202 0.00334288 1.77788063 0.00000000 0.00000000
16 17 18 19 20
1 0.00000000 0.00000000 -0.06072927 0.00000000 0.00000000
2 0.00000000 0.00000000 0.04098360 0.00000000 0.00000000
3 0.00000000 0.00000000 -0.08286159 0.00000000 0.00000000
4 0.00000000 0.00000000 0.17734009 0.00000000 0.00000000
5 0.54987527 -0.35881257 0.00000000 0.00000000 0.00000000
6 -0.35881257 -0.54987527 0.00000000 0.00000000 0.00000000
7 0.00000000 0.00000000 1.18867473 0.00000000 0.00000000
8 -2.09531459 1.36726501 0.00000000 0.00000000 0.00000000
9 1.36726501 2.09531459 0.00000000 0.00000000 0.00000000
10 0.00000000 0.00000000 -4.52005070 0.00000000 0.00000000
11 0.42282810 -0.27590991 0.00000000 0.00000000 0.00000000
12 -0.27590991 -0.42282810 0.00000000 0.00000000 0.00000000
13 0.00000000 0.00000000 0.97511451 0.00000000 0.00000000
14 0.00000000 0.00000000 -0.04220415 0.12725629 -0.00028313
15 0.00000000 0.00000000 0.00000000 -0.00032693 -0.14694291
16 0.01107356 -0.00722588 0.00000000 0.00000000 0.00000000
17 0.00000000 0.00000000 -0.04220415 -0.12725629 0.00028313
18 -0.00722588 -0.01107356 0.00000000 0.00000000 0.00000000
19 0.00000000 0.00000000 0.07593083 0.00000000 0.00000000
20 0.00000000 0.00000000 0.27727045 -0.93424130 0.00207855
21 0.00000000 0.00000000 0.00000000 0.00240011 1.07876893
22 -0.07423353 0.04843994 0.00000000 0.00000000 0.00000000
23 0.00000000 0.00000000 0.27727045 0.93424130 -0.00207855
24 0.04843994 0.07423353 0.00000000 0.00000000 0.00000000
25 0.00000000 0.00000000 -0.54329170 0.00000000 0.00000000
26 0.81051724 -0.52889045 0.00000000 0.00000000 0.00000000
27 -0.23652700 -0.36247433 0.00000000 0.00000000 0.00000000
28 0.00000000 0.00000000 0.78531335 0.00000927 -0.00000002
29 0.36247433 -0.23652700 0.00000000 0.00000000 0.00000000
30 0.00000000 0.00000000 0.00000000 -0.00000002 -0.00001071
31 0.36158355 -0.23594573 0.00000000 0.00000000 0.00000000
32 -0.52889045 -0.81051724 0.00000000 0.00000000 0.00000000
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69 -2.13861040 0.59566207 0.00000000 0.00000000 0.00000000
70 0.00000000 0.00000000 -4.74896898 -0.10645997 -0.01603336
-----------------------------------------
UHF spin-down orbital coefficients
-----------------------------------------
1 2 3 4 5
1 -0.01150676 -0.72767313 0.07559090 -0.04690866 0.16892916
2 0.00106784 -0.01965647 0.00424597 0.36183896 0.09960743
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56 57 58 59 60
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55 -0.00002022 0.00093170 0.00000000 0.00000000 0.06487611
56 -0.00107583 -0.00002335 0.00000000 0.00000000 0.00000000
57 0.00000000 0.00000000 0.00994744 -0.01868798 0.00000000
58 0.00002022 -0.00093170 0.00000000 0.00000000 0.06487611
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60 0.00000000 0.00000000 0.00000000 0.00000000 -0.18871583
61 0.00000000 0.00000000 -0.00642377 0.01206815 0.00000000
62 0.00000000 0.00000000 -0.00539704 -0.00287280 0.00000000
63 0.00000012 -0.00000544 0.00000000 0.00000000 0.05011875
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65 0.00000629 0.00000014 0.00000000 0.00000000 0.00000000
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67 0.00000000 0.00000000 -0.01206815 -0.00642377 0.00000000
68 -0.00000012 0.00000544 0.00000000 0.00000000 0.05011875
69 0.00000000 0.00000000 -0.00551828 -0.00293733 0.00000000
70 0.00000000 0.00000000 0.00000000 0.00000000 0.11590552
61 62 63 64 65
1 5.02625046 0.00000000 0.00000000 -11.20054792 -8.37592455
2 -1.21659904 0.00000000 0.00000000 2.49572247 1.86447026
3 -3.22059586 -0.00000000 -0.00000000 7.43017599 5.56474461
4 -1.37859717 0.00000000 0.00000000 2.92140359 2.22797481
5 0.00000000 0.05759555 -0.25155100 0.00000000 0.00000000
6 0.00000000 -0.25155100 -0.05759555 0.00000000 0.00000000
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8 0.00000000 -0.40526387 1.77000713 0.00000000 0.00000000
9 0.00000000 1.77000713 0.40526387 0.00000000 0.00000000
10 0.57186177 0.00000000 0.00000000 -2.15787395 3.08729091
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12 0.00000000 -0.11900288 -0.02724710 0.00000000 0.00000000
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20 0.29673265 0.00000000 0.00000000 -0.72400940 -0.56889841
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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24 0.00000000 0.00607151 0.00139014 0.00000000 0.00000000
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26 0.00000000 0.23036946 -1.00614840 0.00000000 0.00000000
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30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
31 0.00000000 0.10266856 -0.44840929 0.00000000 0.00000000
32 0.00000000 -1.00614840 -0.23036946 0.00000000 0.00000000
33 -0.15436779 0.00000000 0.00000000 0.55489266 -0.79330463
34 0.00000000 -0.44840929 -0.10266856 0.00000000 0.00000000
35 -0.33460741 0.00000000 0.00000000 1.23659979 -1.76244984
36 14.01652347 0.00000000 -0.00000000 4.84721406 1.13085373
37 -3.18996932 0.00000000 0.00000000 -1.00707135 -0.22904209
38 -9.24786411 0.00000000 0.00000000 -3.32915077 -0.75185476
39 -3.71435500 0.00000000 0.00000000 -1.22017817 -0.28831079
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45 -0.81791526 0.00000000 0.00000000 4.42715964 -6.75767583
46 0.00000000 0.14594937 -0.63744004 0.00000000 0.00000000
47 0.00000000 -0.63744004 -0.14594937 0.00000000 0.00000000
48 0.04983176 0.00000000 0.00000000 -0.33253969 0.49802332
49 -0.54476489 0.00000000 0.00000000 -0.22450794 -0.05788270
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
51 0.00000000 -0.00030212 0.00131953 0.00000000 0.00000000
52 -0.54476489 0.00000000 0.00000000 -0.22450794 -0.05788270
53 0.00000000 0.00131953 0.00030212 0.00000000 0.00000000
54 -0.55982425 0.00000000 0.00000000 -0.19904380 -0.05486827
55 0.90845807 0.00000000 0.00000000 0.34949467 0.07645260
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 0.00000000 0.00024973 -0.00109072 0.00000000 0.00000000
58 0.90845807 0.00000000 0.00000000 0.34949467 0.07645260
59 0.00000000 -0.00109072 -0.00024973 0.00000000 0.00000000
60 0.92019429 0.00000000 0.00000000 0.33087407 0.07603495
61 0.00000000 1.10902196 -4.84370044 0.00000000 0.00000000
62 0.00000000 -2.16616869 -0.49596970 0.00000000 0.00000000
63 0.21208423 0.00000000 0.00000000 -1.11446879 1.68933042
64 0.00000000 0.49596970 -2.16616869 0.00000000 0.00000000
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
66 0.00000000 0.49590389 -2.16588128 0.00000000 0.00000000
67 0.00000000 -4.84370044 -1.10902196 0.00000000 0.00000000
68 0.21208423 0.00000000 0.00000000 -1.11446879 1.68933042
69 0.00000000 -2.16588128 -0.49590389 0.00000000 0.00000000
70 0.46994966 0.00000000 0.00000000 -2.48258858 3.77950714
66 67 68 69 70
1 0.00000000 0.00000000 0.21978998 53.04695357 55.35563355
2 0.00000000 0.00000000 -0.01847012 -25.77235818 -26.75527215
3 0.00000000 0.00000000 -0.23013405 -31.15217332 -32.79408171
4 0.00000000 0.00000000 0.02358571 -14.98092061 -15.45689217
5 1.33247199 -0.08403420 0.00000000 0.00000000 0.00000000
6 -0.08403420 -1.33247199 0.00000000 0.00000000 0.00000000
7 0.00000000 0.00000000 1.36870550 0.06368351 -0.00972825
8 -8.83650662 0.55728657 0.00000000 0.00000000 0.00000000
9 0.55728657 8.83650662 0.00000000 0.00000000 0.00000000
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12 -0.04141638 -0.65671079 0.00000000 0.00000000 0.00000000
13 0.00000000 0.00000000 0.71336466 0.02849654 0.01670409
14 0.00000000 0.00000000 0.00397364 3.45398917 3.56977638
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
16 -0.00190340 0.00012004 0.00000000 0.00000000 0.00000000
17 0.00000000 0.00000000 0.00397364 3.45398917 3.56977638
18 0.00012004 0.00190340 0.00000000 0.00000000 0.00000000
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23 0.00000000 0.00000000 0.00687268 3.17096653 3.38622770
24 -0.00009877 -0.00156607 0.00000000 0.00000000 0.00000000
25 0.00000000 0.00000000 0.05189938 3.19147992 3.37207383
26 4.95337519 -0.31239149 0.00000000 0.00000000 0.00000000
27 -0.13970572 -2.21521673 0.00000000 0.00000000 0.00000000
28 0.00000000 0.00000000 2.11878801 0.04308919 -0.00292794
29 2.21521673 -0.13970572 0.00000000 0.00000000 0.00000000
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
31 2.21561348 -0.13973074 0.00000000 0.00000000 0.00000000
32 -0.31239149 -4.95337519 0.00000000 0.00000000 0.00000000
33 0.00000000 0.00000000 2.11878801 0.04308919 -0.00292794
34 -0.13973074 -2.21561348 0.00000000 0.00000000 0.00000000
35 0.00000000 0.00000000 4.74896898 0.10645997 -0.01603336
36 0.00000000 0.00000000 0.33896600 54.41720575 -54.00567409
37 0.00000000 0.00000000 -0.09654269 -26.43519446 26.10015417
38 0.00000000 0.00000000 -0.16406360 -31.96483182 32.00188736
39 0.00000000 0.00000000 -0.17319430 -15.36332252 15.07558790
40 -0.32404578 0.02043640 0.00000000 0.00000000 0.00000000
41 0.02043640 0.32404578 0.00000000 0.00000000 0.00000000
42 0.00000000 0.00000000 0.81979369 -0.06337841 -0.01132305
43 2.04145058 -0.12874692 0.00000000 0.00000000 0.00000000
44 -0.12874692 -2.04145058 0.00000000 0.00000000 0.00000000
45 0.00000000 0.00000000 -4.83316531 0.23018700 0.03494475
46 -0.16346982 0.01030945 0.00000000 0.00000000 0.00000000
47 0.01030945 0.16346982 0.00000000 0.00000000 0.00000000
48 0.00000000 0.00000000 0.45414649 -0.02888116 0.01598439
49 0.00000000 0.00000000 -0.03329479 3.54252203 -3.48212366
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
51 -0.00733823 0.00046280 0.00000000 0.00000000 0.00000000
52 0.00000000 0.00000000 -0.03329479 3.54252203 -3.48212366
53 0.00046280 0.00733823 0.00000000 0.00000000 0.00000000
54 0.00000000 0.00000000 0.03744778 3.52693468 -3.49491240
55 0.00000000 0.00000000 0.04182145 3.25518636 -3.30583765
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 0.00610866 -0.00038525 0.00000000 0.00000000 0.00000000
58 0.00000000 0.00000000 0.04182145 3.25518636 -3.30583765
59 -0.00038525 -0.00610866 0.00000000 0.00000000 0.00000000
60 0.00000000 0.00000000 -0.01976833 3.27532682 -3.29118192
61 -1.13085020 0.07131864 0.00000000 0.00000000 0.00000000
62 0.03189467 0.50573158 0.00000000 0.00000000 0.00000000
63 0.00000000 0.00000000 1.16976441 -0.04296921 -0.00401038
64 -0.50573158 0.03189467 0.00000000 0.00000000 0.00000000
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
66 -0.50731529 0.03199454 0.00000000 0.00000000 0.00000000
67 0.07131864 1.13085020 0.00000000 0.00000000 0.00000000
68 0.00000000 0.00000000 1.16976441 -0.04296921 -0.00401038
69 0.03199454 0.50731529 0.00000000 0.00000000 0.00000000
70 0.00000000 0.00000000 2.63177574 -0.10594996 -0.01870502
---------------------------------------
UHF spin-up orbital energies
---------------------------------------
1
1 -0.49991455
2 0.04782876
3 0.25274320
4 0.35784443
5 0.43056968
6 0.47421960
7 0.47421960
8 0.54876725
9 0.54876725
10 0.66010194
11 1.11827216
12 1.22564012
13 1.79308781
14 1.81887189
15 1.81887189
16 1.90078736
17 1.90078736
18 1.95500374
19 2.06807784
20 2.06807784
21 2.06930130
22 2.06930130
23 2.09430487
24 2.11281565
25 2.11281565
26 2.11384304
27 2.11384304
28 2.20129122
29 3.04614656
30 3.14931553
31 4.42423771
32 4.42423771
33 4.43656165
34 4.48764220
35 4.48764220
36 4.59592163
37 6.05488603
38 6.05488603
39 6.05488698
40 6.05488698
41 6.05492250
42 6.05492250
43 6.05626524
44 6.08655612
45 6.08655612
46 6.08655901
47 6.08655901
48 6.08658429
49 6.08658429
50 6.08789699
51 8.12067759
52 8.12067759
53 8.12078197
54 8.12078197
55 8.12612801
56 8.16477765
57 8.16477765
58 8.16497398
59 8.16497398
60 8.17766001
61 9.63257180
62 9.69845970
63 9.69845970
64 9.70769613
65 9.71957962
66 9.74574081
67 9.74574081
68 9.78923644
69 22.21404474
70 22.69018085
---------------------------------------
UHF spin-down orbital energies
---------------------------------------
1
1 -0.49991455
2 0.04782876
3 0.25274320
4 0.35784443
5 0.43056968
6 0.47421960
7 0.47421960
8 0.54876725
9 0.54876725
10 0.66010194
11 1.11827216
12 1.22564012
13 1.79308781
14 1.81887189
15 1.81887189
16 1.90078736
17 1.90078736
18 1.95500374
19 2.06807784
20 2.06807784
21 2.06930130
22 2.06930130
23 2.09430487
24 2.11281565
25 2.11281565
26 2.11384304
27 2.11384304
28 2.20129122
29 3.04614656
30 3.14931553
31 4.42423771
32 4.42423771
33 4.43656165
34 4.48764220
35 4.48764220
36 4.59592163
37 6.05488603
38 6.05488603
39 6.05488698
40 6.05488698
41 6.05492250
42 6.05492250
43 6.05626524
44 6.08655612
45 6.08655612
46 6.08655901
47 6.08655901
48 6.08658429
49 6.08658429
50 6.08789699
51 8.12067759
52 8.12067759
53 8.12078197
54 8.12078197
55 8.12612801
56 8.16477765
57 8.16477765
58 8.16497398
59 8.16497398
60 8.17766001
61 9.63257180
62 9.69845970
63 9.69845970
64 9.70769613
65 9.71957962
66 9.74574081
67 9.74574081
68 9.78923644
69 22.21404474
70 22.69018085
Total CPU time for UHF = 1.577 seconds
AO to MO transformation... Please be patient
Total CPU time for AO to MO transformation = 15.891 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 | 0.550526 | 14.980568 |
| 2 | 0.551500 | 15.007082 |
| 3 | 0.797140 | 21.691285 |
| 4 | 0.797716 | 21.706969 |
| 5 | 0.859935 | 23.400012 |
| 6 | 0.860259 | 23.408852 |
| 7 | 0.958189 | 26.073664 |
| 8 | 0.973214 | 26.482493 |
| 9 | 1.021117 | 27.786012 |
| 10 | 1.021117 | 27.786012 |
| 11 | 1.030233 | 28.034066 |
| 12 | 1.030233 | 28.034066 |
| 13 | 1.060656 | 28.861924 |
| 14 | 1.060656 | 28.861924 |
| 15 | 1.061118 | 28.874497 |
| 16 | 1.061118 | 28.874497 |
| 17 | 1.188515 | 32.341149 |
| 18 | 1.188545 | 32.341945 |
| 19 | 1.681817 | 45.764567 |
| 20 | 1.684233 | 45.830325 |
-------------------------------------------------------------
*** 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| -13.603368 -13.603368| 0.032450 0.032450| 0.963231 0.963231| -13.572111 -13.572111|
| 2| 1.301487 1.301487| -0.775198 -0.775198| 0.981480 0.981480| 0.540645 0.540645|
| 3| 6.877493 6.877493| -0.174020 -0.174020| 0.993477 0.993477| 6.704608 6.704608|
| 4| 9.737443 9.737443| -0.998910 -0.998910| 0.967952 0.967952| 8.770546 8.770546|
| 5| 11.716398 11.716398| -0.374397 -0.374397| 0.986126 0.986126| 11.347196 11.347196|
| 6| 12.904173 12.904173| -0.309704 -0.309704| 0.989584 0.989584| 12.597694 12.597694|
| 7| 12.904173 12.904173| -0.309704 -0.309704| 0.989584 0.989584| 12.597694 12.597694|
| 8| 14.932717 14.932717| -0.577123 -0.577123| 0.978077 0.978077| 14.368247 14.368247|
| 9| 14.932717 14.932717| -0.577123 -0.577123| 0.978077 0.978077| 14.368247 14.368247|
| 10| 17.962289 17.962289| -0.609336 -0.609336| 0.964493 0.964493| 17.374588 17.374588|
| 11| 30.429736 30.429736| -0.543990 -0.543990| 0.689710 0.689710| 30.054540 30.054540|
| 12| 33.351366 33.351366| -0.287440 -0.287440| 0.495819 0.495819| 33.208848 33.208848|
| 13| 48.792404 48.792404| -0.730057 -0.730057| 0.776313 0.776313| 48.225652 48.225652|
| 14| 49.494025 49.494025| -0.851422 -0.851422| 0.943392 0.943392| 48.690801 48.690801|
| 15| 49.494025 49.494025| -0.851422 -0.851422| 0.943392 0.943392| 48.690801 48.690801|
| 16| 51.723059 51.723059| -1.066740 -1.066740| 0.930470 0.930470| 50.730488 50.730488|
| 17| 51.723059 51.723059| -1.066740 -1.066740| 0.930470 0.930470| 50.730488 50.730488|
| 18| 53.198361 53.198361| -0.801192 -0.801192| 0.856647 0.856647| 52.512022 52.512022|
| 19| 56.275264 56.275264| -0.575239 -0.575239| 0.954382 0.954382| 55.726267 55.726267|
| 20| 56.275264 56.275264| -0.575239 -0.575239| 0.954382 0.954382| 55.726267 55.726267|
| 21| 56.308556 56.308556| -0.540890 -0.540890| 0.943908 0.943908| 55.798006 55.798006|
| 22| 56.308556 56.308556| -0.540890 -0.540890| 0.943908 0.943908| 55.798006 55.798006|
| 23| 56.988938 56.988938| -0.677965 -0.677965| 0.679940 0.679940| 56.527963 56.527963|
| 24| 57.492642 57.492642| -0.675338 -0.675338| 0.949660 0.949660| 56.851301 56.851301|
| 25| 57.492642 57.492642| -0.675338 -0.675338| 0.949660 0.949660| 56.851301 56.851301|
| 26| 57.520599 57.520599| -0.645627 -0.645627| 0.930808 0.930808| 56.919645 56.919645|
| 27| 57.520599 57.520599| -0.645627 -0.645627| 0.930808 0.930808| 56.919645 56.919645|
| 28| 59.900185 59.900185| -0.217847 -0.217847| 0.231455 0.231455| 59.849763 59.849763|
| 29| 82.889870 82.889870| 0.598049 0.598049| 0.551149 0.551149| 83.219484 83.219484|
| 30| 85.697240 85.697240| 1.020278 1.020278| 0.135009 0.135009| 85.834987 85.834987|
| 31| 120.389640 120.389640| -0.725268 -0.725268| 0.719247 0.719247| 119.867993 119.867993|
| 32| 120.389640 120.389640| -0.725268 -0.725268| 0.719247 0.719247| 119.867993 119.867993|
| 33| 120.724992 120.724992| -0.463185 -0.463185| 0.734415 0.734415| 120.384822 120.384822|
| 34| 122.114964 122.114964| -0.764258 -0.764258| 0.850382 0.850382| 121.465053 121.465053|
| 35| 122.114964 122.114964| -0.764258 -0.764258| 0.850382 0.850382| 121.465053 121.465053|
| 36| 125.061397 125.061397| -0.783359 -0.783359| 0.902446 0.902446| 124.354458 124.354458|
| 37| 164.761841 164.761841| -0.786555 -0.786555| 0.958628 0.958628| 164.007827 164.007827|
| 38| 164.761841 164.761841| -0.786555 -0.786555| 0.958628 0.958628| 164.007827 164.007827|
| 39| 164.761867 164.761867| -0.784430 -0.784430| 0.958563 0.958563| 164.009942 164.009942|
| 40| 164.761867 164.761867| -0.784430 -0.784430| 0.958563 0.958563| 164.009942 164.009942|
| 41| 164.762833 164.762833| -0.781063 -0.781063| 0.958260 0.958260| 164.014371 164.014371|
| 42| 164.762833 164.762833| -0.781063 -0.781063| 0.958260 0.958260| 164.014371 164.014371|
| 43| 164.799371 164.799371| -0.779588 -0.779588| 0.957584 0.957584| 164.052851 164.052851|
| 44| 165.623628 165.623628| -0.822730 -0.822730| 0.956449 0.956449| 164.836728 164.836728|
| 45| 165.623628 165.623628| -0.822730 -0.822730| 0.956449 0.956449| 164.836728 164.836728|
| 46| 165.623707 165.623707| -0.824879 -0.824879| 0.956521 0.956521| 164.834693 164.834693|
| 47| 165.623707 165.623707| -0.824879 -0.824879| 0.956521 0.956521| 164.834693 164.834693|
| 48| 165.624395 165.624395| -0.819489 -0.819489| 0.955432 0.955432| 164.841429 164.841429|
| 49| 165.624395 165.624395| -0.819489 -0.819489| 0.955432 0.955432| 164.841429 164.841429|
| 50| 165.660115 165.660115| -0.819180 -0.819180| 0.949277 0.949277| 164.882486 164.882486|
| 51| 220.974893 220.974893| -2.248466 -2.248466| 0.866007 0.866007| 219.027706 219.027706|
| 52| 220.974893 220.974893| -2.248466 -2.248466| 0.866007 0.866007| 219.027706 219.027706|
| 53| 220.977733 220.977733| -2.215973 -2.215973| 0.862636 0.862636| 219.066154 219.066154|
| 54| 220.977733 220.977733| -2.215973 -2.215973| 0.862636 0.862636| 219.066154 219.066154|
| 55| 221.123206 221.123206| -2.206301 -2.206301| 0.844270 0.844270| 219.260491 219.260491|
| 56| 222.174916 222.174916| -2.343167 -2.343167| 0.859256 0.859256| 220.161537 220.161537|
| 57| 222.174916 222.174916| -2.343167 -2.343167| 0.859256 0.859256| 220.161537 220.161537|
| 58| 222.180259 222.180259| -2.311805 -2.311805| 0.857354 0.857354| 220.198224 220.198224|
| 59| 222.180259 222.180259| -2.311805 -2.311805| 0.857354 0.857354| 220.198224 220.198224|
| 60| 222.525463 222.525463| -2.337003 -2.337003| 0.834235 0.834235| 220.575853 220.575853|
| 61| 262.115630 262.115630| -2.756991 -2.756991| 0.866571 0.866571| 259.726501 259.726501|
| 62| 263.908531 263.908531| -1.724341 -1.724341| 0.927366 0.927366| 262.309436 262.309436|
| 63| 263.908531 263.908531| -1.724341 -1.724341| 0.927366 0.927366| 262.309436 262.309436|
| 64| 264.159867 264.159867| -2.766882 -2.766882| 0.501843 0.501843| 262.771326 262.771326|
| 65| 264.483233 264.483233| -2.064755 -2.064755| 0.757753 0.757753| 262.918658 262.918658|
| 66| 265.195115 265.195115| -1.803450 -1.803450| 0.922363 0.922363| 263.531680 263.531680|
| 67| 265.195115 265.195115| -1.803450 -1.803450| 0.922363 0.922363| 263.531680 263.531680|
| 68| 266.378692 266.378692| -1.919060 -1.919060| 0.782208 0.782208| 264.877588 264.877588|
| 69| 604.474946 604.474946| -0.832186 -0.832186| 0.973244 0.973244| 603.665027 603.665027|
| 70| 617.431270 617.431270| -1.716118 -1.716118| 0.815389 0.815389| 616.031967 616.031967|
--------------------------------------------------------------------------------------------------------------------------------
UG0W0 HOMO energy: -13.572111 eV
UG0W0 LUMO energy: 0.540645 eV
UG0W0 HOMO-LUMO gap : 14.112756 eV
--------------------------------------------------------------------------------------------------------------------------------
RPA@UG0W0 total energy : -1.028433 au
RPA@UG0W0 correlation energy: -0.028417 au
GM@UG0W0 total energy : -1.054337 au
GM@UG0W0 correlation energy: -0.054320 au
--------------------------------------------------------------------------------------------------------------------------------
-------------------------------------------------------------
BSE@UGW calculation: spin-conserved manifold
-------------------------------------------------------------
| State | Excitation energy (au) | Excitation energy (eV) |
-------------------------------------------------------------
| 1 | 0.342457 | 9.318731 |
| 2 | 0.343363 | 9.343389 |
| 3 | 0.484359 | 13.180091 |
| 4 | 0.487177 | 13.256756 |
| 5 | 0.579788 | 15.776838 |
| 6 | 0.594765 | 16.184367 |
| 7 | 0.602443 | 16.393322 |
| 8 | 0.602443 | 16.393322 |
| 9 | 0.612219 | 16.659314 |
| 10 | 0.612219 | 16.659314 |
| 11 | 0.678582 | 18.465167 |
| 12 | 0.680835 | 18.526470 |
| 13 | 0.855669 | 23.283933 |
| 14 | 0.855669 | 23.283933 |
| 15 | 0.856110 | 23.295952 |
| 16 | 0.856110 | 23.295952 |
| 17 | 0.906648 | 24.671146 |
| 18 | 0.909640 | 24.752573 |
| 19 | 1.240833 | 33.764789 |
| 20 | 1.241454 | 33.781689 |
-------------------------------------------------------------
---------------------------------------------------------------
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 0.569382 0.324196 0.074211
3 -0.000000 -0.000000 -0.364511 0.132868 0.042904
4 -0.000000 -0.000000 0.000000 0.000000 0.000000
5 -0.000000 -0.000000 1.125949 1.267761 0.490022
6 -0.000000 -0.000000 0.000000 0.000000 0.000000
7 -0.000000 -0.000000 0.000000 0.000000 0.000000
8 -0.000000 0.000000 0.000000 0.000000 0.000000
9 -0.242731 -1.314426 -0.000000 1.786633 0.729207
10 -1.314426 0.242731 -0.000000 1.786633 0.729207
11 -0.000000 0.000000 -0.300349 0.090210 0.040810
12 -0.000000 -0.000000 0.000000 0.000000 0.000000
13 0.000980 0.000808 0.000000 0.000002 0.000001
14 -0.000808 0.000980 0.000000 0.000002 0.000001
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 -0.231555 0.053618 0.032515
19 -0.000000 -0.000000 -0.000736 0.000001 0.000000
20 0.000000 -0.000000 -0.000000 0.000000 0.000000
---------------------------------------------------------------
-------------------------------------------------------------
Excitation n. 1: 9.318731 eV f = 0.0000 <S**2> = 0.2293
-------------------------------------------------------------
1A -> 2A = -0.698880
1B -> 2B = 0.698880
-------------------------------------------------------------
Excitation n. 2: 9.343389 eV f = 0.0742 <S**2> = 0.2467
-------------------------------------------------------------
1A -> 2A = -0.699106
1B -> 2B = -0.699106
-------------------------------------------------------------
Excitation n. 3: 13.180091 eV f = 0.0429 <S**2> = 0.9843
-------------------------------------------------------------
1A -> 3A = -0.697769
1B -> 3B = -0.697769
-------------------------------------------------------------
Excitation n. 4: 13.256756 eV f = 0.0000 <S**2> = 0.9877
-------------------------------------------------------------
1A -> 3A = 0.698694
1B -> 3B = -0.698694
-------------------------------------------------------------
Excitation n. 5: 15.776838 eV f = 0.4900 <S**2> = 0.9237
-------------------------------------------------------------
1A -> 4A = 0.391394
1A -> 5A = -0.547257
1A -> 10A = -0.181978
1B -> 4B = 0.391394
1B -> 5B = -0.547257
1B -> 10B = -0.181978
-------------------------------------------------------------
Excitation n. 6: 16.184367 eV f = 0.0000 <S**2> = 0.8628
-------------------------------------------------------------
1A -> 4A = -0.427563
1A -> 5A = 0.526669
1A -> 10A = 0.180099
1B -> 4B = 0.427563
1B -> 5B = -0.526669
1B -> 10B = -0.180099
-------------------------------------------------------------
Excitation n. 7: 16.393322 eV f = 0.0000 <S**2> = 1.0087
-------------------------------------------------------------
1A -> 6A = -0.228125
1A -> 7A = -0.657471
1A -> 8A = -0.116905
1B -> 6B = 0.686984
1B -> 7B = 0.111181
-------------------------------------------------------------
Excitation n. 8: 16.393322 eV f = 0.0000 <S**2> = 1.0087
-------------------------------------------------------------
1A -> 6A = 0.657471
1A -> 7A = -0.228125
1A -> 9A = -0.116905
1B -> 6B = 0.111181
1B -> 7B = -0.686984
-------------------------------------------------------------
Excitation n. 9: 16.659314 eV f = 0.7292 <S**2> = 0.9936
-------------------------------------------------------------
1A -> 6A = -0.410728
1A -> 7A = -0.559037
1A -> 8A = -0.134550
1B -> 6B = -0.621557
1B -> 7B = -0.308037
1B -> 9B = 0.107534
-------------------------------------------------------------
Excitation n. 10: 16.659314 eV f = 0.7292 <S**2> = 0.9936
-------------------------------------------------------------
1A -> 6A = 0.559037
1A -> 7A = -0.410728
1A -> 9A = -0.134550
1B -> 6B = -0.308037
1B -> 7B = 0.621557
1B -> 8B = -0.107534
-------------------------------------------------------------
Excitation n. 11: 18.465167 eV f = 0.0408 <S**2> = 0.9087
-------------------------------------------------------------
1A -> 4A = 0.586171
1A -> 5A = 0.385532
1B -> 4B = 0.586171
1B -> 5B = 0.385532
-------------------------------------------------------------
Excitation n. 12: 18.526470 eV f = 0.0000 <S**2> = 0.9029
-------------------------------------------------------------
1A -> 4A = 0.560157
1A -> 5A = 0.421415
1B -> 4B = -0.560157
1B -> 5B = -0.421415
-------------------------------------------------------------
Excitation n. 13: 23.283933 eV f = 0.0000 <S**2> = 1.0063
-------------------------------------------------------------
1A -> 7A = 0.134550
1A -> 8A = -0.529796
1A -> 9A = -0.448386
1B -> 6B = 0.131008
1B -> 8B = -0.676270
1B -> 9B = 0.156182
-------------------------------------------------------------
Excitation n. 14: 23.283933 eV f = 0.0000 <S**2> = 1.0063
-------------------------------------------------------------
1A -> 6A = 0.134550
1A -> 8A = -0.448386
1A -> 9A = 0.529796
1B -> 7B = 0.131008
1B -> 8B = 0.156182
1B -> 9B = 0.676270
-------------------------------------------------------------
Excitation n. 15: 23.295952 eV f = 0.0000 <S**2> = 0.9914
-------------------------------------------------------------
1A -> 7A = -0.111584
1A -> 8A = 0.336560
1A -> 9A = 0.609581
1B -> 6B = 0.101088
1B -> 8B = -0.689796
-------------------------------------------------------------
Excitation n. 16: 23.295952 eV f = 0.0000 <S**2> = 0.9914
-------------------------------------------------------------
1A -> 6A = -0.111584
1A -> 8A = 0.609581
1A -> 9A = -0.336560
1B -> 7B = 0.101088
1B -> 9B = 0.689796
-------------------------------------------------------------
Excitation n. 17: 24.671146 eV f = 0.0000 <S**2> = 1.0382
-------------------------------------------------------------
1A -> 5A = 0.186144
1A -> 10A = -0.678293
1B -> 5B = -0.186144
1B -> 10B = 0.678293
-------------------------------------------------------------
Excitation n. 18: 24.752573 eV f = 0.0325 <S**2> = 0.9501
-------------------------------------------------------------
1A -> 5A = -0.184845
1A -> 10A = 0.678869
1B -> 5B = -0.184845
1B -> 10B = 0.678869
-------------------------------------------------------------
Excitation n. 19: 33.764789 eV f = 0.0000 <S**2> = 1.0114
-------------------------------------------------------------
1A -> 11A = -0.696320
1A -> 12A = 0.112132
1B -> 11B = -0.696320
1B -> 12B = 0.112132
-------------------------------------------------------------
Excitation n. 20: 33.781689 eV f = 0.0000 <S**2> = 0.9895
-------------------------------------------------------------
1A -> 11A = 0.695360
1A -> 12A = -0.117932
1B -> 11B = -0.695360
1B -> 12B = 0.117932
Thomas-Reiche-Kuhn sum rule = 2.138878
-------------------------------------------------------------------------------
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 = -1.0000167952
-------------------------------------------------------------------------------
Total CPU time for G0W0 = 0.535 seconds
Total CPU time for QuAcK = 19.062 seconds
Reference in New Issue Copy Permalink