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sfBSE/output/H2/BSE/h2_bse_51.out

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BSE output H2
2021-01-18 09:35:59 +01:00
210 significant shell pairs computed in 0.000102 seconds
0
Computed Electron repulsion integrals Integrals in parallel in 3.427177 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 5.6691783764
------------------
Nuclear repulsion energy = 0.1763924036
------------------
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 = 1.046 seconds
Lowdin orthogonalization
************************************************
* Unrestricted Hartree-Fock calculation *
************************************************
----------------------------------------------------------
| # | E(UHF) | Ex(UHF) | Conv |
----------------------------------------------------------
| 1 | -0.8171711720 | -0.4050534612 | 1.000000 |
| 2 | -0.8727386772 | -0.4081393419 | 0.073535 |
| 3 | -0.9467355973 | -0.4982065917 | 0.075792 |
| 4 | -0.9891667387 | -0.5727995979 | 0.037117 |
| 5 | -0.9983488911 | -0.6040122184 | 0.013595 |
| 6 | -0.9997864187 | -0.6161376055 | 0.004976 |
| 7 | -1.0000011411 | -0.6210086319 | 0.002081 |
| 8 | -1.0000336618 | -0.6229945156 | 0.000864 |
| 9 | -1.0000386891 | -0.6238056117 | 0.000355 |
| 10 | -1.0000394788 | -0.6241361818 | 0.000145 |
| 11 | -1.0000396042 | -0.6242705381 | 0.000059 |
| 12 | -1.0000396242 | -0.6243250121 | 0.000024 |
| 13 | -1.0000396275 | -0.6243470546 | 0.000010 |
| 14 | -1.0000396280 | -0.6243559601 | 0.000004 |
| 15 | -1.0000396281 | -0.6243595539 | 0.000002 |
| 16 | -1.0000396281 | -0.6243610028 | 0.000001 |
| 17 | -1.0000396281 | -0.6243615865 | 0.000000 |
| 18 | -1.0000396281 | -0.6243618215 | 0.000000 |
| 19 | -1.0000396281 | -0.6243619162 | 0.000000 |
----------------------------------------------------------
-------------------------------------------------
Summary
-------------------------------------------------
One-electron energy: -1.3530468743 au
One-electron a energy: -0.6765234372 au
One-electron b energy: -0.6765234372 au
Kinetic energy: 0.9985119821 au
Kinetic a energy: 0.4992559911 au
Kinetic b energy: 0.4992559911 au
Potential energy: -2.3515588564 au
Potential a energy: -1.1757794282 au
Potential b energy: -1.1757794282 au
-------------------------------------------------
Two-electron energy: 0.1766148427 au
Two-electron aa energy: -0.0000000000 au
Two-electron ab energy: 0.1766148427 au
Two-electron bb energy: -0.0000000000 au
Hartree energy: 0.8009767588 au
Hartree aa energy: 0.3121809581 au
Hartree ab energy: 0.1766148427 au
Hartree bb energy: 0.3121809581 au
Exchange energy: -0.6243619162 au
Exchange a energy: -0.3121809581 au
Exchange b energy: -0.3121809581 au
-------------------------------------------------
Electronic energy: -1.1764320316 au
Nuclear repulsion: 0.1763924036 au
UHF energy: -1.0000396281 au
-------------------------------------------------
UHF HOMO a energy: -13.603206 eV
UHF LUMO a energy: 1.308208 eV
UHF HOMOa-LUMOa gap: 14.911413 eV
-------------------------------------------------
UHF HOMO b energy: -13.603206 eV
UHF LUMO b energy: 1.308208 eV
UHF HOMOb-LUMOb gap : 14.911413 eV
-------------------------------------------------
S (exact) : 1.000000
S : 2.231411
<S**2> (exact) : 0.000000
<S**2> : 0.994799
-------------------------------------------------
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 1.01011142 0.07992029 0.08267111 -0.00376750 0.14238315
2 -0.00496206 -0.00514771 0.24668750 -0.01752139 0.04594572
3 -0.00745095 0.09191335 -2.64833072 0.12301232 -0.33161192
4 -0.00246476 -0.00660013 2.07629140 -0.28194122 0.05398278
5 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
6 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
7 0.00022014 -0.00550226 -0.04477263 0.03034027 -0.57127023
8 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
9 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
10 -0.00079577 0.01589961 0.16107079 -0.10128342 2.06702744
11 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
12 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
13 0.00035166 -0.02094773 -0.08373956 0.09284854 -1.15482105
14 0.00071694 -0.00079966 0.02412031 -0.00134058 0.00171836
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
16 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
17 0.00071694 -0.00079966 0.02412031 -0.00134058 0.00171836
18 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
19 0.00070670 -0.00175332 0.02442806 0.00277799 0.00733016
20 0.00088496 -0.01199469 0.28051068 0.00021530 0.05644390
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
22 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
23 0.00088496 -0.01199469 0.28051068 0.00021530 0.05644390
24 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
25 0.00093274 -0.00915034 0.27873710 -0.01587346 0.03086275
26 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
27 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
28 0.00014347 -0.00344600 -0.02925062 0.01989247 -0.37080423
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 0.00014347 -0.00344600 -0.02925062 0.01989247 -0.37080423
34 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
35 0.00032692 -0.00729521 -0.06546989 0.04226598 -0.83175743
36 0.01267654 -0.72853362 -0.07147186 -0.03997098 0.17169146
37 -0.00122687 -0.01979179 -0.00225232 0.36540494 0.09254415
38 -0.00534356 0.77286156 0.04981670 -3.02611757 -0.74955121
39 -0.00074478 -0.87297898 -0.27320303 1.89044121 0.39878047
40 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
41 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
42 -0.00014384 -0.00318931 0.01821816 0.02037832 0.47931789
43 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
44 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
45 0.00001310 0.01158297 -0.07164356 -0.07350624 -1.74912790
46 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
47 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
48 -0.00069911 -0.00461644 0.01899845 0.03513768 0.89499450
49 0.00010405 -0.00879038 -0.00095679 0.02572424 0.00456029
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
51 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
52 0.00010405 -0.00879038 -0.00095679 0.02572424 0.00456029
53 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
54 0.00004145 -0.00884759 0.00301542 0.02533496 0.01140532
55 0.00010783 -0.07825335 0.00765816 0.32740894 0.10148932
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
58 0.00010783 -0.07825335 0.00765816 0.32740894 0.10148932
59 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
60 0.00056018 -0.07800399 -0.00784764 0.32889382 0.07056228
61 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
62 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
63 0.00000210 -0.00210752 0.01161054 0.01348257 0.31203693
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 0.00000210 -0.00210752 0.01161054 0.01348257 0.31203693
69 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
70 -0.00011439 -0.00473378 0.02797490 0.02989200 0.70066039
6 7 8 9 10
1 0.00000000 0.00000000 0.00000000 0.00000000 0.09061227
2 0.00000000 0.00000000 0.00000000 0.00000000 0.09265090
3 0.00000000 0.00000000 0.00000000 0.00000000 -0.70859439
4 0.00000000 0.00000000 0.00000000 0.00000000 0.57563865
5 0.30773595 0.64135622 -0.16400801 0.01645967 0.00000000
6 0.64135622 -0.30773595 0.01645967 0.16400801 0.00000000
7 0.00000000 0.00000000 0.00000000 0.00000000 0.38204311
8 -1.11103841 -2.31552864 0.59014954 -0.05922678 0.00000000
9 -2.31552864 1.11103841 -0.05922678 -0.59014954 0.00000000
10 0.00000000 0.00000000 0.00000000 0.00000000 -1.36957189
11 0.62604748 1.30475316 -0.37963258 0.03809952 0.00000000
12 1.30475316 -0.62604748 0.03809952 0.37963258 0.00000000
13 0.00000000 0.00000000 0.00000000 0.00000000 0.95514438
14 0.00000000 0.00000000 0.00000000 0.00000000 0.00125394
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
16 -0.00017243 -0.00035936 -0.00159548 0.00016012 0.00000000
17 0.00000000 0.00000000 0.00000000 0.00000000 0.00125394
18 -0.00035936 0.00017243 0.00016012 0.00159548 0.00000000
19 0.00000000 0.00000000 0.00000000 0.00000000 0.01143569
20 0.00000000 0.00000000 0.00000000 0.00000000 0.09225025
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
22 0.00075923 0.00158233 0.00714259 -0.00071682 0.00000000
23 0.00000000 0.00000000 0.00000000 0.00000000 0.09225025
24 0.00158233 -0.00075923 -0.00071682 -0.00714259 0.00000000
25 0.00000000 0.00000000 0.00000000 0.00000000 0.04244280
26 0.44799696 0.93367590 -0.23708392 0.02379349 0.00000000
27 0.41755255 -0.20035033 0.01064077 0.10602715 0.00000000
28 0.00000000 0.00000000 0.00000000 0.00000000 0.24699375
29 0.20035033 0.41755255 -0.10602715 0.01064077 0.00000000
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
31 0.20041810 0.41769381 -0.10542769 0.01058061 0.00000000
32 0.93367590 -0.44799696 0.02379349 0.23708392 0.00000000
33 0.00000000 0.00000000 0.00000000 0.00000000 0.24699375
34 0.41769381 -0.20041810 0.01058061 0.10542769 0.00000000
35 0.00000000 0.00000000 0.00000000 0.00000000 0.54886769
36 0.00000000 0.00000000 0.00000000 0.00000000 -0.05250152
37 0.00000000 0.00000000 0.00000000 0.00000000 -0.09245048
38 0.00000000 0.00000000 0.00000000 0.00000000 0.68829092
39 0.00000000 0.00000000 0.00000000 0.00000000 -0.57617455
40 0.09718537 0.20254521 0.75868143 -0.07614046 0.00000000
41 0.20254521 -0.09718537 -0.07614046 -0.75868143 0.00000000
42 0.00000000 0.00000000 0.00000000 0.00000000 0.58259966
43 -0.35409826 -0.73798049 -2.76322178 0.27731398 0.00000000
44 -0.73798049 0.35409826 0.27731398 2.76322178 0.00000000
45 0.00000000 0.00000000 0.00000000 0.00000000 -2.11955256
46 0.17427115 0.36320062 1.48896671 -0.14943111 0.00000000
47 0.36320062 -0.17427115 -0.14943111 -1.48896671 0.00000000
48 0.00000000 0.00000000 0.00000000 0.00000000 1.27660698
49 0.00000000 0.00000000 0.00000000 0.00000000 -0.00163829
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
51 0.00061622 0.00128427 -0.00039250 0.00003939 0.00000000
52 0.00000000 0.00000000 0.00000000 0.00000000 -0.00163829
53 0.00128427 -0.00061622 0.00003939 0.00039250 0.00000000
54 0.00000000 0.00000000 0.00000000 0.00000000 -0.00918508
55 0.00000000 0.00000000 0.00000000 0.00000000 -0.08166364
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 -0.00264911 -0.00552104 0.00171524 -0.00017214 0.00000000
58 0.00000000 0.00000000 0.00000000 0.00000000 -0.08166364
59 -0.00552104 0.00264911 -0.00017214 -0.00171524 0.00000000
60 0.00000000 0.00000000 0.00000000 0.00000000 -0.04578277
61 0.14233901 0.29665045 1.10631372 -0.11102846 0.00000000
62 0.13266612 -0.06365594 -0.04965344 -0.49475854 0.00000000
63 0.00000000 0.00000000 0.00000000 0.00000000 0.37840654
64 0.06365594 0.13266612 0.49475854 -0.04965344 0.00000000
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
66 0.06389018 0.13315429 0.49461651 -0.04963918 0.00000000
67 0.29665045 -0.14233901 -0.11102846 -1.10631372 0.00000000
68 0.00000000 0.00000000 0.00000000 0.00000000 0.37840654
69 0.13315429 -0.06389018 -0.04963918 -0.49461651 0.00000000
70 0.00000000 0.00000000 0.00000000 0.00000000 0.84377132
11 12 13 14 15
1 -2.81603543 0.73888128 0.08569726 0.00000000 0.00000000
2 -1.26010749 0.40064482 0.10155947 0.00000000 0.00000000
3 6.59205293 -1.84512322 -0.28277282 0.00000000 0.00000000
4 -0.71032332 0.35252748 0.04384714 0.00000000 0.00000000
5 0.00000000 0.00000000 0.00000000 0.29667924 -2.11817353
6 0.00000000 0.00000000 0.00000000 2.11817353 0.29667924
7 0.04065626 0.08506374 1.70953367 0.00000000 0.00000000
8 0.00000000 0.00000000 0.00000000 -1.12622880 8.04083244
9 0.00000000 0.00000000 0.00000000 -8.04083244 -1.12622880
10 -0.15564402 -0.32171444 -6.49726513 0.00000000 0.00000000
11 0.00000000 0.00000000 0.00000000 0.21374070 -1.52602487
12 0.00000000 0.00000000 0.00000000 1.52602487 0.21374070
13 -0.01199356 0.10389146 1.19613446 0.00000000 0.00000000
14 -0.05784169 0.01654815 0.00913998 0.00000000 0.00000000
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
16 0.00000000 0.00000000 0.00000000 -0.00043818 0.00312844
17 -0.05784169 0.01654815 0.00913998 0.00000000 0.00000000
18 0.00000000 0.00000000 0.00000000 -0.00312844 -0.00043818
19 -0.06303077 0.00646362 -0.01880722 0.00000000 0.00000000
20 -0.95354153 0.23397378 -0.03299243 0.00000000 0.00000000
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
22 0.00000000 0.00000000 0.00000000 0.00283245 -0.02022258
23 -0.95354153 0.23397378 -0.03299243 0.00000000 0.00000000
24 0.00000000 0.00000000 0.00000000 0.02022258 0.00283245
25 -0.92725401 0.28369994 0.14832870 0.00000000 0.00000000
26 0.00000000 0.00000000 0.00000000 0.43853627 -3.13097720
27 0.00000000 0.00000000 0.00000000 1.40021557 0.19611938
28 0.02714830 0.05423741 1.12869677 0.00000000 0.00000000
29 0.00000000 0.00000000 0.00000000 0.19611938 -1.40021557
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
31 0.00000000 0.00000000 0.00000000 0.19616936 -1.40057238
32 0.00000000 0.00000000 0.00000000 3.13097720 0.43853627
33 0.02714830 0.05423741 1.12869677 0.00000000 0.00000000
34 0.00000000 0.00000000 0.00000000 1.40057238 0.19616936
35 0.06256166 0.12619793 2.52759050 0.00000000 0.00000000
36 -0.87791169 -2.87311439 0.13192878 0.00000000 0.00000000
37 -0.31543147 -1.25700044 0.09009763 0.00000000 0.00000000
38 1.85613641 6.49342148 -0.27733251 0.00000000 0.00000000
39 -0.02220655 -0.66495910 -0.05291885 0.00000000 0.00000000
40 0.00000000 0.00000000 0.00000000 0.09472575 -0.67630477
41 0.00000000 0.00000000 0.00000000 0.67630477 0.09472575
42 -0.07517153 0.00157296 -1.16212601 0.00000000 0.00000000
43 0.00000000 0.00000000 0.00000000 -0.35677465 2.54723127
44 0.00000000 0.00000000 0.00000000 -2.54723127 -0.35677465
45 0.28355053 -0.00557492 4.39114145 0.00000000 0.00000000
46 0.00000000 0.00000000 0.00000000 0.06153688 -0.43934918
47 0.00000000 0.00000000 0.00000000 0.43934918 0.06153688
48 -0.06407883 0.06052646 -0.69844796 0.00000000 0.00000000
49 -0.01695154 -0.06015503 0.01717653 0.00000000 0.00000000
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
51 0.00000000 0.00000000 0.00000000 0.00128156 -0.00914981
52 -0.01695154 -0.06015503 0.01717653 0.00000000 0.00000000
53 0.00000000 0.00000000 0.00000000 0.00914981 0.00128156
54 -0.02751069 -0.06001195 -0.02959840 0.00000000 0.00000000
55 -0.30542237 -0.96610078 -0.06221400 0.00000000 0.00000000
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 0.00000000 0.00000000 0.00000000 -0.00795853 0.05682078
58 -0.30542237 -0.96610078 -0.06221400 0.00000000 0.00000000
59 0.00000000 0.00000000 0.00000000 -0.05682078 -0.00795853
60 -0.25528953 -0.96550049 0.23073265 0.00000000 0.00000000
61 0.00000000 0.00000000 0.00000000 0.14019898 -1.00096579
62 0.00000000 0.00000000 0.00000000 0.44764551 0.06269889
63 -0.04820705 -0.00020414 -0.76668230 0.00000000 0.00000000
64 0.00000000 0.00000000 0.00000000 0.06269889 -0.44764551
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
66 0.00000000 0.00000000 0.00000000 0.06286538 -0.44883420
67 0.00000000 0.00000000 0.00000000 1.00096579 0.14019898
68 -0.04820705 -0.00020414 -0.76668230 0.00000000 0.00000000
69 0.00000000 0.00000000 0.00000000 0.44883420 0.06286538
70 -0.11276253 0.00038511 -1.72097293 0.00000000 0.00000000
16 17 18 19 20
1 0.00000000 0.00000000 -0.08960886 0.00000000 0.00000000
2 0.00000000 0.00000000 0.04756539 0.00000000 0.00000000
3 0.00000000 0.00000000 -0.03948063 0.00000000 0.00000000
4 0.00000000 0.00000000 0.18367460 0.00000000 0.00000000
5 0.68748773 -0.09845335 0.00000000 0.00000000 0.00000000
6 -0.09845335 -0.68748773 0.00000000 0.00000000 0.00000000
7 0.00000000 0.00000000 1.18330663 0.00000000 0.00000000
8 -2.61932124 0.37510627 0.00000000 0.00000000 0.00000000
9 0.37510627 2.61932124 0.00000000 0.00000000 0.00000000
10 0.00000000 0.00000000 -4.49332546 0.00000000 0.00000000
11 0.52936808 -0.07580944 0.00000000 0.00000000 0.00000000
12 -0.07580944 -0.52936808 0.00000000 0.00000000 0.00000000
13 0.00000000 0.00000000 0.97203335 0.00000000 0.00000000
14 0.00000000 0.00000000 -0.04402926 -0.12725536 -0.00001035
15 0.00000000 0.00000000 0.00000000 0.00001195 -0.14694183
16 0.01525534 -0.00218468 0.00000000 0.00000000 0.00000000
17 0.00000000 0.00000000 -0.04402926 0.12725536 0.00001035
18 -0.00218468 -0.01525534 0.00000000 0.00000000 0.00000000
19 0.00000000 0.00000000 0.07535017 0.00000000 0.00000000
20 0.00000000 0.00000000 0.27037848 0.93423881 0.00007599
21 0.00000000 0.00000000 0.00000000 -0.00008774 1.07876606
22 -0.10242892 0.01466858 0.00000000 0.00000000 0.00000000
23 0.00000000 0.00000000 0.27037848 -0.93423881 -0.00007599
24 0.01466858 0.10242892 0.00000000 0.00000000 0.00000000
25 0.00000000 0.00000000 -0.55703542 0.00000000 0.00000000
26 1.01349932 -0.14514064 0.00000000 0.00000000 0.00000000
27 -0.06490887 -0.45325068 0.00000000 0.00000000 0.00000000
28 0.00000000 0.00000000 0.78253445 -0.00001087 -0.00000000
29 0.45325068 -0.06490887 0.00000000 0.00000000 0.00000000
30 0.00000000 0.00000000 0.00000000 0.00000000 -0.00001255
31 0.45198879 -0.06472816 0.00000000 0.00000000 0.00000000
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55 0.00000000 0.00000000 0.01405085 3.16546454 -3.39334028
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57 0.00185906 -0.00054039 0.00000000 0.00000000 0.00000000
58 0.00000000 0.00000000 0.01405085 3.16546454 -3.39334028
59 -0.00054039 -0.00185906 0.00000000 0.00000000 0.00000000
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61 -4.76006383 1.38364091 0.00000000 0.00000000 0.00000000
62 0.61878302 2.12876526 0.00000000 0.00000000 0.00000000
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66 -2.12925583 0.61892562 0.00000000 0.00000000 0.00000000
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68 0.00000000 0.00000000 -2.16935056 -0.03745544 -0.00143243
69 0.61892562 2.12925583 0.00000000 0.00000000 0.00000000
70 0.00000000 0.00000000 -4.86315360 -0.09652260 -0.01558113
-----------------------------------------
UHF spin-down orbital coefficients
-----------------------------------------
1 2 3 4 5
1 -0.01267654 -0.72853362 0.07147186 -0.03997098 0.17169146
2 0.00122687 -0.01979179 0.00225232 0.36540494 0.09254415
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19 -0.00004145 -0.00884759 -0.00301542 0.02533496 0.01140532
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56 57 58 59 60
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55 0.00001018 -0.00130318 0.00000000 0.00000000 0.08140519
56 0.00150478 0.00001176 0.00000000 0.00000000 0.00000000
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58 -0.00001018 0.00130318 0.00000000 0.00000000 0.08140519
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60 0.00000000 0.00000000 0.00000000 0.00000000 -0.22416369
61 0.00000000 0.00000000 0.00751718 -0.01465409 0.00000000
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65 -0.00000957 -0.00000007 0.00000000 0.00000000 0.00000000
66 0.00000000 0.00000000 0.00345547 -0.00673614 0.00000000
67 0.00000000 0.00000000 0.01465409 0.00751718 0.00000000
68 0.00000006 -0.00000829 0.00000000 0.00000000 0.05841579
69 0.00000000 0.00000000 0.00673614 0.00345547 0.00000000
70 0.00000000 0.00000000 0.00000000 0.00000000 0.13596281
61 62 63 64 65
1 5.04144023 0.00000000 -0.00000000 13.10325848 4.84219127
2 -1.21826687 0.00000000 0.00000000 -2.91488024 -1.08403733
3 -3.22584929 0.00000000 0.00000000 -8.69727173 -3.22077659
4 -1.38482132 0.00000000 0.00000000 -3.42897775 -1.30690081
5 0.00000000 -0.24450460 0.10329937 0.00000000 0.00000000
6 0.00000000 0.10329937 0.24450460 0.00000000 0.00000000
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8 0.00000000 1.72374187 -0.72825396 0.00000000 0.00000000
9 0.00000000 -0.72825396 -1.72374187 0.00000000 0.00000000
10 0.33689012 0.00000000 0.00000000 1.21942076 -3.15564268
11 0.00000000 -0.11516154 0.04865395 0.00000000 0.00000000
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17 -0.16506745 0.00000000 0.00000000 -0.53152546 -0.21138547
18 0.00000000 0.00348213 0.00824204 0.00000000 0.00000000
19 -0.20377572 0.00000000 0.00000000 -0.54113270 -0.15056478
20 0.29459514 0.00000000 0.00000000 0.85569287 0.34274139
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23 0.29459514 0.00000000 0.00000000 0.85569287 0.34274139
24 0.00000000 -0.00285642 -0.00676101 0.00000000 0.00000000
25 0.32340372 0.00000000 0.00000000 0.86562603 0.29087190
26 0.00000000 -0.98051676 0.41425298 0.00000000 0.00000000
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30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
31 0.00000000 -0.43669157 0.18449535 0.00000000 0.00000000
32 0.00000000 0.41425298 0.98051676 0.00000000 0.00000000
33 -0.09613346 0.00000000 0.00000000 -0.31276345 0.81532658
34 0.00000000 0.18449535 0.43669157 0.00000000 0.00000000
35 -0.20188243 0.00000000 0.00000000 -0.69876499 1.80759099
36 14.05921717 0.00000000 0.00000000 -4.82827069 -0.26694549
37 -3.19602812 0.00000000 0.00000000 0.99976874 0.05399548
38 -9.27703967 0.00000000 0.00000000 3.31987293 0.14592258
39 -3.72620927 0.00000000 0.00000000 1.21186022 0.08261094
40 0.00000000 -1.23132800 0.52021681 0.00000000 0.00000000
41 0.00000000 0.52021681 1.23132800 0.00000000 0.00000000
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45 -0.56820526 0.00000000 0.00000000 -2.44714304 8.01451154
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47 0.00000000 0.25398288 0.60116518 0.00000000 0.00000000
48 0.03239674 0.00000000 0.00000000 0.18416948 -0.60114311
49 -0.54772821 0.00000000 0.00000000 0.22705615 0.01839857
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
51 0.00000000 0.00148994 -0.00062948 0.00000000 0.00000000
52 -0.54772821 0.00000000 0.00000000 0.22705615 0.01839857
53 0.00000000 -0.00062948 -0.00148994 0.00000000 0.00000000
54 -0.56360101 0.00000000 0.00000000 0.19408606 0.01669351
55 0.91131332 0.00000000 0.00000000 -0.35155223 -0.01357808
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 0.00000000 -0.00123785 0.00052297 0.00000000 0.00000000
58 0.91131332 0.00000000 0.00000000 -0.35155223 -0.01357808
59 0.00000000 0.00052297 0.00123785 0.00000000 0.00000000
60 0.92385939 0.00000000 0.00000000 -0.32679591 -0.01343636
61 0.00000000 -4.56966000 1.93060982 0.00000000 0.00000000
62 0.00000000 0.86339496 2.04361408 0.00000000 0.00000000
63 0.14886526 0.00000000 0.00000000 0.62020943 -2.00168448
64 0.00000000 -2.04361408 0.86339496 0.00000000 0.00000000
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
66 0.00000000 -2.04327151 0.86325023 0.00000000 0.00000000
67 0.00000000 1.93060982 4.56966000 0.00000000 0.00000000
68 0.14886526 0.00000000 0.00000000 0.62020943 -2.00168448
69 0.00000000 0.86325023 2.04327151 0.00000000 0.00000000
70 0.32808143 0.00000000 0.00000000 1.37437483 -4.47640477
66 67 68 69 70
1 0.00000000 0.00000000 0.34517027 53.02395183 55.39249350
2 0.00000000 0.00000000 -0.04425311 -25.76509040 -26.76812831
3 0.00000000 0.00000000 -0.31336202 -31.12874548 -32.82667327
4 0.00000000 0.00000000 -0.00744940 -14.97782581 -15.46368834
5 -0.48485375 -1.24295007 0.00000000 0.00000000 0.00000000
6 -1.24295007 0.48485375 0.00000000 0.00000000 0.00000000
7 0.00000000 0.00000000 1.39955988 0.05902929 -0.01055348
8 3.21405829 8.23942052 0.00000000 0.00000000 0.00000000
9 8.23942052 -3.21405829 0.00000000 0.00000000 0.00000000
10 0.00000000 0.00000000 -8.79018812 -0.21220002 0.03069807
11 -0.23905309 -0.61282613 0.00000000 0.00000000 0.00000000
12 -0.61282613 0.23905309 0.00000000 0.00000000 0.00000000
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15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
16 0.00085143 0.00218270 0.00000000 0.00000000 0.00000000
17 0.00000000 0.00000000 -0.00122186 3.45366638 3.57048037
18 0.00218270 -0.00085143 0.00000000 0.00000000 0.00000000
19 0.00000000 0.00000000 -0.05664458 3.43380322 3.58726746
20 0.00000000 0.00000000 0.01405085 3.16546454 3.39334028
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
22 -0.00070357 -0.00180364 0.00000000 0.00000000 0.00000000
23 0.00000000 0.00000000 0.01405085 3.16546454 3.39334028
24 -0.00180364 0.00070357 0.00000000 0.00000000 0.00000000
25 0.00000000 0.00000000 0.06205970 3.19259331 3.37196774
26 -1.80146552 -4.61815892 0.00000000 0.00000000 0.00000000
27 -2.06530346 0.80563987 0.00000000 0.00000000 0.00000000
28 0.00000000 0.00000000 2.16935056 0.03745544 -0.00143243
29 -0.80563987 -2.06530346 0.00000000 0.00000000 0.00000000
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
31 -0.80582553 -2.06577940 0.00000000 0.00000000 0.00000000
32 -4.61815892 1.80146552 0.00000000 0.00000000 0.00000000
33 0.00000000 0.00000000 2.16935056 0.03745544 -0.00143243
34 -2.06577940 0.80582553 0.00000000 0.00000000 0.00000000
35 0.00000000 0.00000000 4.86315360 0.09652260 -0.01558113
36 0.00000000 0.00000000 0.23550406 54.48756705 -53.94990843
37 0.00000000 0.00000000 -0.07964440 -26.47291077 26.06791116
38 0.00000000 0.00000000 -0.09939044 -31.99702097 31.98033530
39 0.00000000 0.00000000 -0.14764417 -15.38619481 15.05614325
40 0.12229326 0.31350569 0.00000000 0.00000000 0.00000000
41 0.31350569 -0.12229326 0.00000000 0.00000000 0.00000000
42 0.00000000 0.00000000 0.75216921 -0.05868378 -0.01213730
43 -0.76921629 -1.97192954 0.00000000 0.00000000 0.00000000
44 -1.97192954 0.76921629 0.00000000 0.00000000 0.00000000
45 0.00000000 0.00000000 -4.39936110 0.21114810 0.03641042
46 0.06188834 0.15865426 0.00000000 0.00000000 0.00000000
47 0.15865426 -0.06188834 0.00000000 0.00000000 0.00000000
48 0.00000000 0.00000000 0.42683471 -0.03102207 0.01055992
49 0.00000000 0.00000000 -0.02814556 3.54817158 -3.47676870
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
51 0.00314181 0.00805420 0.00000000 0.00000000 0.00000000
52 0.00000000 0.00000000 -0.02814556 3.54817158 -3.47676870
53 0.00805420 -0.00314181 0.00000000 0.00000000 0.00000000
54 0.00000000 0.00000000 0.05099767 3.52879225 -3.49405964
55 0.00000000 0.00000000 0.03851898 3.25553253 -3.30751815
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 -0.00262746 -0.00673565 0.00000000 0.00000000 0.00000000
58 0.00000000 0.00000000 0.03851898 3.25553253 -3.30751815
59 -0.00673565 0.00262746 0.00000000 0.00000000 0.00000000
60 0.00000000 0.00000000 -0.03090403 3.28206289 -3.28543825
61 0.42583445 1.09165073 0.00000000 0.00000000 0.00000000
62 0.48820105 -0.19043895 0.00000000 0.00000000 0.00000000
63 0.00000000 0.00000000 1.06000595 -0.03737377 -0.00244510
64 0.19043895 0.48820105 0.00000000 0.00000000 0.00000000
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
66 0.19115041 0.49002490 0.00000000 0.00000000 0.00000000
67 1.09165073 -0.42583445 0.00000000 0.00000000 0.00000000
68 0.00000000 0.00000000 1.06000595 -0.03737377 -0.00244510
69 0.49002490 -0.19115041 0.00000000 0.00000000 0.00000000
70 0.00000000 0.00000000 2.38934140 -0.09600106 -0.01818224
---------------------------------------
UHF spin-up orbital energies
---------------------------------------
1
1 -0.49990859
2 0.04807575
3 0.25311610
4 0.35842477
5 0.42799335
6 0.47336949
7 0.47336949
8 0.54966432
9 0.54966432
10 0.66818082
11 1.11613319
12 1.22698710
13 1.79938265
14 1.81788539
15 1.81788539
16 1.90147419
17 1.90147419
18 1.94613660
19 2.06806851
20 2.06806851
21 2.06968923
22 2.06968923
23 2.09475626
24 2.11279748
25 2.11279748
26 2.11430455
27 2.11430455
28 2.21980377
29 3.04707131
30 3.15069066
31 4.42383043
32 4.42383043
33 4.45035025
34 4.48854140
35 4.48854140
36 4.59105589
37 6.05486689
38 6.05486689
39 6.05486779
40 6.05486779
41 6.05492270
42 6.05492270
43 6.05679034
44 6.08652993
45 6.08652993
46 6.08653368
47 6.08653368
48 6.08657554
49 6.08657554
50 6.08841369
51 8.12064983
52 8.12064983
53 8.12077796
54 8.12077796
55 8.12617589
56 8.16474152
57 8.16474152
58 8.16504429
59 8.16504429
60 8.18198192
61 9.63349960
62 9.69841839
63 9.69841839
64 9.71101899
65 9.72366713
66 9.74600212
67 9.74600212
68 9.78691239
69 22.23432836
70 22.67973874
---------------------------------------
UHF spin-down orbital energies
---------------------------------------
1
1 -0.49990859
2 0.04807575
3 0.25311610
4 0.35842477
5 0.42799335
6 0.47336949
7 0.47336949
8 0.54966432
9 0.54966432
10 0.66818082
11 1.11613319
12 1.22698710
13 1.79938265
14 1.81788539
15 1.81788539
16 1.90147419
17 1.90147419
18 1.94613660
19 2.06806851
20 2.06806851
21 2.06968923
22 2.06968923
23 2.09475626
24 2.11279748
25 2.11279748
26 2.11430455
27 2.11430455
28 2.21980377
29 3.04707131
30 3.15069066
31 4.42383043
32 4.42383043
33 4.45035025
34 4.48854140
35 4.48854140
36 4.59105589
37 6.05486689
38 6.05486689
39 6.05486779
40 6.05486779
41 6.05492270
42 6.05492270
43 6.05679034
44 6.08652993
45 6.08652993
46 6.08653368
47 6.08653368
48 6.08657554
49 6.08657554
50 6.08841369
51 8.12064983
52 8.12064983
53 8.12077796
54 8.12077796
55 8.12617589
56 8.16474152
57 8.16474152
58 8.16504429
59 8.16504429
60 8.18198192
61 9.63349960
62 9.69841839
63 9.69841839
64 9.71101899
65 9.72366713
66 9.74600212
67 9.74600212
68 9.78691239
69 22.23432836
70 22.67973874
Total CPU time for UHF = 1.653 seconds
AO to MO transformation... Please be patient
Total CPU time for AO to MO transformation = 15.878 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 | 0.550920 | 14.991285 |
| 2 | 0.552066 | 15.022472 |
| 3 | 0.797367 | 21.697462 |
| 4 | 0.798136 | 21.718387 |
| 5 | 0.860124 | 23.405175 |
| 6 | 0.860313 | 23.410313 |
| 7 | 0.955716 | 26.006352 |
| 8 | 0.971562 | 26.437539 |
| 9 | 1.018990 | 27.728121 |
| 10 | 1.018990 | 27.728121 |
| 11 | 1.028717 | 27.992806 |
| 12 | 1.028717 | 27.992806 |
| 13 | 1.062458 | 28.910959 |
| 14 | 1.062458 | 28.910959 |
| 15 | 1.063091 | 28.928167 |
| 16 | 1.063091 | 28.928167 |
| 17 | 1.196658 | 32.562718 |
| 18 | 1.196826 | 32.567285 |
| 19 | 1.677982 | 45.660221 |
| 20 | 1.680678 | 45.733587 |
-------------------------------------------------------------
*** 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| -13.603206 -13.603206| 0.034859 0.034859| 0.963074 0.963074| -13.569634 -13.569634|
| 2| 1.308208 1.308208| -0.779051 -0.779051| 0.981330 0.981330| 0.543702 0.543702|
| 3| 6.887640 6.887640| -0.172262 -0.172262| 0.993510 0.993510| 6.716496 6.716496|
| 4| 9.753235 9.753235| -1.002853 -1.002853| 0.967734 0.967734| 8.782740 8.782740|
| 5| 11.646292 11.646292| -0.381659 -0.381659| 0.985714 0.985714| 11.270086 11.270086|
| 6| 12.881040 12.881040| -0.313435 -0.313435| 0.989423 0.989423| 12.570920 12.570920|
| 7| 12.881040 12.881040| -0.313435 -0.313435| 0.989423 0.989423| 12.570920 12.570920|
| 8| 14.957128 14.957128| -0.578041 -0.578041| 0.978000 0.978000| 14.391804 14.391804|
| 9| 14.957128 14.957128| -0.578041 -0.578041| 0.978000 0.978000| 14.391804 14.391804|
| 10| 18.182126 18.182126| -0.617257 -0.617257| 0.965140 0.965140| 17.586387 17.586387|
| 11| 30.371531 30.371531| -0.561856 -0.561856| 0.670805 0.670805| 29.994635 29.994635|
| 12| 33.388020 33.388020| -0.203960 -0.203960| 0.509895 0.509895| 33.284021 33.284021|
| 13| 48.963696 48.963696| -0.720315 -0.720315| 0.805048 0.805048| 48.383807 48.383807|
| 14| 49.467181 49.467181| -0.850649 -0.850649| 0.942012 0.942012| 48.665860 48.665860|
| 15| 49.467181 49.467181| -0.850649 -0.850649| 0.942012 0.942012| 48.665860 48.665860|
| 16| 51.741748 51.741748| -1.069173 -1.069173| 0.930084 0.930084| 50.747327 50.747327|
| 17| 51.741748 51.741748| -1.069173 -1.069173| 0.930084 0.930084| 50.747327 50.747327|
| 18| 52.957074 52.957074| -0.731198 -0.731198| 0.825803 0.825803| 52.353249 52.353249|
| 19| 56.275010 56.275010| -0.577370 -0.577370| 0.954193 0.954193| 55.724088 55.724088|
| 20| 56.275010 56.275010| -0.577370 -0.577370| 0.954193 0.954193| 55.724088 55.724088|
| 21| 56.319113 56.319113| -0.542800 -0.542800| 0.942071 0.942071| 55.807756 55.807756|
| 22| 56.319113 56.319113| -0.542800 -0.542800| 0.942071 0.942071| 55.807756 55.807756|
| 23| 57.001221 57.001221| -0.703258 -0.703258| 0.596697 0.596697| 56.581589 56.581589|
| 24| 57.492148 57.492148| -0.677510 -0.677510| 0.949477 0.949477| 56.848867 56.848867|
| 25| 57.492148 57.492148| -0.677510 -0.677510| 0.949477 0.949477| 56.848867 56.848867|
| 26| 57.533157 57.533157| -0.649986 -0.649986| 0.922221 0.922221| 56.933727 56.933727|
| 27| 57.533157 57.533157| -0.649986 -0.649986| 0.922221 0.922221| 56.933727 56.933727|
| 28| 60.403937 60.403937| -0.704751 -0.704751| 0.610565 0.610565| 59.973641 59.973641|
| 29| 82.915034 82.915034| 0.719617 0.719617| 0.511980 0.511980| 83.283463 83.283463|
| 30| 85.734660 85.734660| 0.876876 0.876876| 0.186921 0.186921| 85.898566 85.898566|
| 31| 120.378558 120.378558| -0.721255 -0.721255| 0.686625 0.686625| 119.883326 119.883326|
| 32| 120.378558 120.378558| -0.721255 -0.721255| 0.686625 0.686625| 119.883326 119.883326|
| 33| 121.100199 121.100199| -0.486054 -0.486054| 0.854890 0.854890| 120.684676 120.684676|
| 34| 122.139433 122.139433| -0.769914 -0.769914| 0.859060 0.859060| 121.478030 121.478030|
| 35| 122.139433 122.139433| -0.769914 -0.769914| 0.859060 0.859060| 121.478030 121.478030|
| 36| 124.928994 124.928994| -0.756658 -0.756658| 0.901480 0.901480| 124.246882 124.246882|
| 37| 164.761320 164.761320| -0.789626 -0.789626| 0.958459 0.958459| 164.004496 164.004496|
| 38| 164.761320 164.761320| -0.789626 -0.789626| 0.958459 0.958459| 164.004496 164.004496|
| 39| 164.761345 164.761345| -0.787366 -0.787366| 0.958386 0.958386| 164.006745 164.006745|
| 40| 164.761345 164.761345| -0.787366 -0.787366| 0.958386 0.958386| 164.006745 164.006745|
| 41| 164.762839 164.762839| -0.783371 -0.783371| 0.957969 0.957969| 164.012394 164.012394|
| 42| 164.762839 164.762839| -0.783371 -0.783371| 0.957969 0.957969| 164.012394 164.012394|
| 43| 164.813660 164.813660| -0.781311 -0.781311| 0.957244 0.957244| 164.065755 164.065755|
| 44| 165.622915 165.622915| -0.825653 -0.825653| 0.956274 0.956274| 164.833365 164.833365|
| 45| 165.622915 165.622915| -0.825653 -0.825653| 0.956274 0.956274| 164.833365 164.833365|
| 46| 165.623017 165.623017| -0.827939 -0.827939| 0.956353 0.956353| 164.831216 164.831216|
| 47| 165.623017 165.623017| -0.827939 -0.827939| 0.956353 0.956353| 164.831216 164.831216|
| 48| 165.624157 165.624157| -0.821837 -0.821837| 0.954742 0.954742| 164.839514 164.839514|
| 49| 165.624157 165.624157| -0.821837 -0.821837| 0.954742 0.954742| 164.839514 164.839514|
| 50| 165.674175 165.674175| -0.823336 -0.823336| 0.948758 0.948758| 164.893028 164.893028|
| 51| 220.974137 220.974137| -2.249273 -2.249273| 0.866199 0.866199| 219.025820 219.025820|
| 52| 220.974137 220.974137| -2.249273 -2.249273| 0.866199 0.866199| 219.025820 219.025820|
| 53| 220.977624 220.977624| -2.213084 -2.213084| 0.863137 0.863137| 219.067428 219.067428|
| 54| 220.977624 220.977624| -2.213084 -2.213084| 0.863137 0.863137| 219.067428 219.067428|
| 55| 221.124509 221.124509| -2.209176 -2.209176| 0.799895 0.799895| 219.357400 219.357400|
| 56| 222.173933 222.173933| -2.343799 -2.343799| 0.859498 0.859498| 220.159443 220.159443|
| 57| 222.173933 222.173933| -2.343799 -2.343799| 0.859498 0.859498| 220.159443 220.159443|
| 58| 222.182172 222.182172| -2.309050 -2.309050| 0.857639 0.857639| 220.201841 220.201841|
| 59| 222.182172 222.182172| -2.309050 -2.309050| 0.857639 0.857639| 220.201841 220.201841|
| 60| 222.643068 222.643068| -2.346616 -2.346616| 0.822082 0.822082| 220.713958 220.713958|
| 61| 262.140876 262.140876| -2.767993 -2.767993| 0.856677 0.856677| 259.769600 259.769600|
| 62| 263.907407 263.907407| -1.727153 -1.727153| 0.926811 0.926811| 262.306662 262.306662|
| 63| 263.907407 263.907407| -1.727153 -1.727153| 0.926811 0.926811| 262.306662 262.306662|
| 64| 264.250286 264.250286| -2.710815 -2.710815| 0.613961 0.613961| 262.585951 262.585951|
| 65| 264.594460 264.594460| -1.840345 -1.840345| 0.904246 0.904246| 262.930335 262.930335|
| 66| 265.202226 265.202226| -1.807500 -1.807500| 0.921144 0.921144| 263.537257 263.537257|
| 67| 265.202226 265.202226| -1.807500 -1.807500| 0.921144 0.921144| 263.537257 263.537257|
| 68| 266.315451 266.315451| -1.936732 -1.936732| 0.741376 0.741376| 264.879604 264.879604|
| 69| 605.026892 605.026892| -0.842620 -0.842620| 0.972809 0.972809| 604.207184 604.207184|
| 70| 617.147126 617.147126| -1.589002 -1.589002| 0.864626 0.864626| 615.773234 615.773234|
--------------------------------------------------------------------------------------------------------------------------------
UG0W0 HOMO energy: -13.569634 eV
UG0W0 LUMO energy: 0.543702 eV
UG0W0 HOMO-LUMO gap : 14.113336 eV
--------------------------------------------------------------------------------------------------------------------------------
RPA@UG0W0 total energy : -1.028475 au
RPA@UG0W0 correlation energy: -0.028436 au
GM@UG0W0 total energy : -1.054390 au
GM@UG0W0 correlation energy: -0.054350 au
--------------------------------------------------------------------------------------------------------------------------------
-------------------------------------------------------------
BSE@UGW calculation: spin-conserved manifold
-------------------------------------------------------------
| State | Excitation energy (au) | Excitation energy (eV) |
-------------------------------------------------------------
| 1 | 0.340055 | 9.253356 |
| 2 | 0.341146 | 9.283046 |
| 3 | 0.484143 | 13.174194 |
| 4 | 0.487338 | 13.261147 |
| 5 | 0.581160 | 15.814168 |
| 6 | 0.596839 | 16.240825 |
| 7 | 0.601852 | 16.377229 |
| 8 | 0.601852 | 16.377229 |
| 9 | 0.612200 | 16.658806 |
| 10 | 0.612200 | 16.658806 |
| 11 | 0.673699 | 18.332280 |
| 12 | 0.675872 | 18.391402 |
| 13 | 0.853174 | 23.216038 |
| 14 | 0.853174 | 23.216038 |
| 15 | 0.853713 | 23.230727 |
| 16 | 0.853713 | 23.230727 |
| 17 | 0.910325 | 24.771195 |
| 18 | 0.913586 | 24.859929 |
| 19 | 1.240059 | 33.743715 |
| 20 | 1.240841 | 33.764994 |
-------------------------------------------------------------
---------------------------------------------------------------
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 0.587972 0.345711 0.078625
3 -0.000000 0.000000 0.383821 0.147318 0.047549
4 0.000000 0.000000 -0.000000 0.000000 0.000000
5 0.000000 -0.000000 -1.116098 1.245675 0.482624
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 0.031942 1.336455 -0.000000 1.787133 0.729388
10 -1.336455 0.031942 -0.000000 1.787133 0.729388
11 -0.000000 0.000000 0.275376 0.075832 0.034059
12 0.000000 -0.000000 -0.000000 0.000000 0.000000
13 0.001450 -0.002080 -0.000000 0.000006 0.000004
14 -0.002080 -0.001450 -0.000000 0.000006 0.000004
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 -0.241340 0.058245 0.035475
19 -0.000000 0.000000 -0.001210 0.000001 0.000001
20 0.000000 -0.000000 0.000000 0.000000 0.000000
---------------------------------------------------------------
-------------------------------------------------------------
Excitation n. 1: 9.253356 eV f = 0.0000 <S**2> = 0.2255
-------------------------------------------------------------
1A -> 2A = -0.698962
1B -> 2B = 0.698962
-------------------------------------------------------------
Excitation n. 2: 9.283046 eV f = 0.0786 <S**2> = 0.2427
-------------------------------------------------------------
1A -> 2A = -0.699126
1B -> 2B = -0.699126
-------------------------------------------------------------
Excitation n. 3: 13.174194 eV f = 0.0475 <S**2> = 0.9869
-------------------------------------------------------------
1A -> 3A = -0.697724
1B -> 3B = 0.697724
-------------------------------------------------------------
Excitation n. 4: 13.261147 eV f = 0.0000 <S**2> = 0.9902
-------------------------------------------------------------
1A -> 3A = -0.699055
1B -> 3B = -0.699055
-------------------------------------------------------------
Excitation n. 5: 15.814168 eV f = 0.4826 <S**2> = 0.9311
-------------------------------------------------------------
1A -> 4A = -0.363648
1A -> 5A = 0.566543
1A -> 10A = -0.178379
1B -> 4B = -0.363648
1B -> 5B = 0.566543
1B -> 10B = 0.178379
-------------------------------------------------------------
Excitation n. 6: 16.240825 eV f = 0.0000 <S**2> = 0.8598
-------------------------------------------------------------
1A -> 4A = 0.404197
1A -> 5A = -0.545818
1A -> 10A = 0.176753
1B -> 4B = -0.404197
1B -> 5B = 0.545818
1B -> 10B = 0.176753
-------------------------------------------------------------
Excitation n. 7: 16.377229 eV f = 0.0000 <S**2> = 1.0105
-------------------------------------------------------------
1A -> 6A = 0.631693
1A -> 7A = -0.287878
1A -> 9A = 0.131500
1B -> 6B = 0.285524
1B -> 7B = -0.632760
1B -> 8B = 0.131559
-------------------------------------------------------------
Excitation n. 8: 16.377229 eV f = 0.0000 <S**2> = 1.0105
-------------------------------------------------------------
1A -> 6A = -0.287878
1A -> 7A = -0.631693
1A -> 8A = 0.131500
1B -> 6B = 0.632760
1B -> 7B = 0.285524
1B -> 9B = -0.131559
-------------------------------------------------------------
Excitation n. 9: 16.658806 eV f = 0.7294 <S**2> = 0.9921
-------------------------------------------------------------
1A -> 6A = 0.630501
1A -> 7A = -0.284199
1A -> 9A = 0.144587
1B -> 6B = -0.281850
1B -> 7B = 0.631555
1B -> 8B = -0.144558
-------------------------------------------------------------
Excitation n. 10: 16.658806 eV f = 0.7294 <S**2> = 0.9921
-------------------------------------------------------------
1A -> 6A = -0.284199
1A -> 7A = -0.630501
1A -> 8A = 0.144587
1B -> 6B = -0.631555
1B -> 7B = -0.281850
1B -> 9B = 0.144558
-------------------------------------------------------------
Excitation n. 11: 18.332280 eV f = 0.0341 <S**2> = 0.9078
-------------------------------------------------------------
1A -> 4A = -0.604109
1A -> 5A = -0.357948
1B -> 4B = -0.604109
1B -> 5B = -0.357948
-------------------------------------------------------------
Excitation n. 12: 18.391402 eV f = 0.0000 <S**2> = 0.9034
-------------------------------------------------------------
1A -> 4A = -0.577455
1A -> 5A = -0.398721
1B -> 4B = 0.577455
1B -> 5B = 0.398721
-------------------------------------------------------------
Excitation n. 13: 23.216038 eV f = 0.0000 <S**2> = 1.0077
-------------------------------------------------------------
1A -> 7A = -0.126501
1A -> 8A = -0.450442
1A -> 9A = -0.525251
1B -> 6B = -0.126234
1B -> 8B = 0.588411
1B -> 9B = -0.364087
-------------------------------------------------------------
Excitation n. 14: 23.216038 eV f = 0.0000 <S**2> = 1.0077
-------------------------------------------------------------
1A -> 6A = 0.126501
1A -> 8A = 0.525251
1A -> 9A = -0.450442
1B -> 7B = 0.126234
1B -> 8B = 0.364087
1B -> 9B = 0.588411
-------------------------------------------------------------
Excitation n. 15: 23.230727 eV f = 0.0000 <S**2> = 0.9896
-------------------------------------------------------------
1A -> 7A = -0.112623
1A -> 8A = -0.432682
1A -> 9A = -0.543349
1B -> 6B = 0.112365
1B -> 8B = -0.603554
1B -> 9B = 0.343750
-------------------------------------------------------------
Excitation n. 16: 23.230727 eV f = 0.0000 <S**2> = 0.9896
-------------------------------------------------------------
1A -> 6A = -0.112623
1A -> 8A = -0.543349
1A -> 9A = 0.432682
1B -> 7B = 0.112365
1B -> 8B = 0.343750
1B -> 9B = 0.603554
-------------------------------------------------------------
Excitation n. 17: 24.771195 eV f = 0.0000 <S**2> = 1.0433
-------------------------------------------------------------
1A -> 5A = 0.180040
1A -> 10A = 0.679983
1B -> 5B = -0.180040
1B -> 10B = 0.679983
-------------------------------------------------------------
Excitation n. 18: 24.859929 eV f = 0.0355 <S**2> = 0.9453
-------------------------------------------------------------
1A -> 5A = -0.179126
1A -> 10A = -0.680489
1B -> 5B = -0.179126
1B -> 10B = 0.680489
-------------------------------------------------------------
Excitation n. 19: 33.743715 eV f = 0.0000 <S**2> = 1.0141
-------------------------------------------------------------
1A -> 11A = 0.694505
1A -> 12A = -0.122620
1B -> 11B = 0.694505
1B -> 12B = -0.122620
-------------------------------------------------------------
Excitation n. 20: 33.764994 eV f = 0.0000 <S**2> = 0.9869
-------------------------------------------------------------
1A -> 11A = -0.693354
1A -> 12A = 0.128980
1B -> 11B = 0.693354
1B -> 12B = -0.128980
Thomas-Reiche-Kuhn sum rule = 2.137117
-------------------------------------------------------------------------------
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 = -1.0000396281
-------------------------------------------------------------------------------
Total CPU time for G0W0 = 0.518 seconds
Total CPU time for QuAcK = 19.096 seconds
Reference in New Issue Copy Permalink