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sfBSE/output/H2/BSE/h2_bse_10.out

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BSE output H2
2021-01-18 09:35:59 +01:00
210 significant shell pairs computed in 0.000132 seconds
0
Computed Electron repulsion integrals Integrals in parallel in 3.644409 seconds
******************************************************************************************
* QuAcK QuAcK QuAcK *
* __ __ __ __ __ __ __ __ __ *
* <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ *
* ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / *
*|--------------------------------------------------------------------------------------|*
******************************************************************************************
----------------------
Number of atoms 2
----------------------
----------------------
Number of spin-up electron 1
Number of spin-down electron 1
Total number of electron 2
----------------------
----------------------
Number of core electron 0
Number of Rydberg electron 0
----------------------
------------------
Molecular geometry
------------------
Atom n. 1
Z = 1.0000000000
Atom coordinates: 0.0000000000 0.0000000000 0.0000000000
Atom n. 2
Z = 1.0000000000
Atom coordinates: 0.0000000000 0.0000000000 1.7952398192
------------------
Nuclear repulsion energy = 0.5570286428
------------------
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 = 1.210 seconds
Lowdin orthogonalization
************************************************
* Unrestricted Hartree-Fock calculation *
************************************************
----------------------------------------------------------
| # | E(UHF) | Ex(UHF) | Conv |
----------------------------------------------------------
| 1 | -1.0578505296 | -0.7000229403 | 1.000000 |
| 2 | -1.1074586429 | -0.6158737459 | 0.023458 |
| 3 | -1.1098478030 | -0.5989268991 | 0.009883 |
| 4 | -1.1103412682 | -0.5949822233 | 0.007165 |
| 5 | -1.1106275039 | -0.5937799155 | 0.005776 |
| 6 | -1.1108208736 | -0.5932649986 | 0.004796 |
| 7 | -1.1109535706 | -0.5929788023 | 0.003982 |
| 8 | -1.1110449188 | -0.5927972052 | 0.003306 |
| 9 | -1.1111078970 | -0.5926756199 | 0.002747 |
| 10 | -1.1111513584 | -0.5925925616 | 0.002282 |
| 11 | -1.1111813712 | -0.5925353980 | 0.001897 |
| 12 | -1.1112021063 | -0.5924959449 | 0.001577 |
| 13 | -1.1112164364 | -0.5924686850 | 0.001311 |
| 14 | -1.1112263421 | -0.5924498411 | 0.001090 |
| 15 | -1.1112331905 | -0.5924368123 | 0.000906 |
| 16 | -1.1112379256 | -0.5924278031 | 0.000754 |
| 17 | -1.1112411998 | -0.5924215731 | 0.000627 |
| 18 | -1.1112434640 | -0.5924172647 | 0.000521 |
| 19 | -1.1112450298 | -0.5924142852 | 0.000433 |
| 20 | -1.1112461126 | -0.5924122247 | 0.000360 |
| 21 | -1.1112468615 | -0.5924107997 | 0.000300 |
| 22 | -1.1112473793 | -0.5924098142 | 0.000249 |
| 23 | -1.1112477375 | -0.5924091326 | 0.000207 |
| 24 | -1.1112479852 | -0.5924086612 | 0.000172 |
| 25 | -1.1112481565 | -0.5924083352 | 0.000143 |
| 26 | -1.1112482750 | -0.5924081098 | 0.000119 |
| 27 | -1.1112483569 | -0.5924079539 | 0.000099 |
| 28 | -1.1112484136 | -0.5924078460 | 0.000082 |
| 29 | -1.1112484527 | -0.5924077715 | 0.000069 |
| 30 | -1.1112484798 | -0.5924077199 | 0.000057 |
| 31 | -1.1112484986 | -0.5924076842 | 0.000047 |
| 32 | -1.1112485116 | -0.5924076595 | 0.000039 |
| 33 | -1.1112485205 | -0.5924076425 | 0.000033 |
| 34 | -1.1112485267 | -0.5924076307 | 0.000027 |
| 35 | -1.1112485310 | -0.5924076225 | 0.000023 |
| 36 | -1.1112485340 | -0.5924076169 | 0.000019 |
| 37 | -1.1112485360 | -0.5924076130 | 0.000016 |
| 38 | -1.1112485374 | -0.5924076103 | 0.000013 |
| 39 | -1.1112485384 | -0.5924076084 | 0.000011 |
| 40 | -1.1112485391 | -0.5924076071 | 0.000009 |
| 41 | -1.1112485396 | -0.5924076062 | 0.000008 |
| 42 | -1.1112485399 | -0.5924076056 | 0.000006 |
| 43 | -1.1112485401 | -0.5924076052 | 0.000005 |
| 44 | -1.1112485403 | -0.5924076049 | 0.000004 |
| 45 | -1.1112485404 | -0.5924076047 | 0.000004 |
| 46 | -1.1112485405 | -0.5924076045 | 0.000003 |
| 47 | -1.1112485405 | -0.5924076044 | 0.000002 |
| 48 | -1.1112485405 | -0.5924076044 | 0.000002 |
| 49 | -1.1112485406 | -0.5924076043 | 0.000002 |
| 50 | -1.1112485406 | -0.5924076043 | 0.000001 |
| 51 | -1.1112485406 | -0.5924076043 | 0.000001 |
| 52 | -1.1112485406 | -0.5924076043 | 0.000001 |
| 53 | -1.1112485406 | -0.5924076042 | 0.000001 |
| 54 | -1.1112485406 | -0.5924076042 | 0.000001 |
| 55 | -1.1112485406 | -0.5924076042 | 0.000001 |
| 56 | -1.1112485406 | -0.5924076042 | 0.000000 |
| 57 | -1.1112485406 | -0.5924076042 | 0.000000 |
| 58 | -1.1112485406 | -0.5924076042 | 0.000000 |
| 59 | -1.1112485406 | -0.5924076042 | 0.000000 |
| 60 | -1.1112485406 | -0.5924076042 | 0.000000 |
| 61 | -1.1112485406 | -0.5924076042 | 0.000000 |
| 62 | -1.1112485406 | -0.5924076042 | 0.000000 |
| 63 | -1.1112485406 | -0.5924076042 | 0.000000 |
| 64 | -1.1112485406 | -0.5924076042 | 0.000000 |
| 65 | -1.1112485406 | -0.5924076042 | 0.000000 |
----------------------------------------------------------
-------------------------------------------------
Summary
-------------------------------------------------
One-electron energy: -2.2606847877 au
One-electron a energy: -1.1303423938 au
One-electron b energy: -1.1303423938 au
Kinetic energy: 0.9515750331 au
Kinetic a energy: 0.4757875166 au
Kinetic b energy: 0.4757875166 au
Potential energy: -3.2122598208 au
Potential a energy: -1.6061299104 au
Potential b energy: -1.6061299104 au
-------------------------------------------------
Two-electron energy: 0.5924076042 au
Two-electron aa energy: -0.0000000000 au
Two-electron ab energy: 0.5924076042 au
Two-electron bb energy: 0.0000000000 au
Hartree energy: 1.1848152084 au
Hartree aa energy: 0.2962038021 au
Hartree ab energy: 0.5924076042 au
Hartree bb energy: 0.2962038021 au
Exchange energy: -0.5924076042 au
Exchange a energy: -0.2962038021 au
Exchange b energy: -0.2962038021 au
-------------------------------------------------
Electronic energy: -1.6682771834 au
Nuclear repulsion: 0.5570286428 au
UHF energy: -1.1112485406 au
-------------------------------------------------
UHF HOMO a energy: -14.637951 eV
UHF LUMO a energy: 3.185445 eV
UHF HOMOa-LUMOa gap: 17.823396 eV
-------------------------------------------------
UHF HOMO b energy: -14.637951 eV
UHF LUMO b energy: 3.185445 eV
UHF HOMOb-LUMOb gap : 17.823396 eV
-------------------------------------------------
S (exact) : 1.000000
S : 1.000000
<S**2> (exact) : 0.000000
<S**2> : 0.000000
-------------------------------------------------
Dipole moment (Debye)
X Y Z Tot.
-0.000000 -0.000000 0.000000 0.000000
-------------------------------------------------
-----------------------------------------
UHF spin-up orbital coefficients
-----------------------------------------
1 2 3 4 5
1 -0.74294636 0.46060592 0.08014249 -0.19160156 0.00000000
2 0.03172214 0.13734234 0.19450764 0.51658348 0.00000000
3 0.09749753 -0.57502663 -1.65317962 -1.85275323 0.00000000
4 0.09371030 1.98142388 1.11742960 2.78846137 0.00000000
5 0.00000000 0.00000000 0.00000000 0.00000000 0.04041579
6 0.00000000 0.00000000 0.00000000 0.00000000 0.47259837
7 -0.00480147 0.01289672 0.00208300 0.07789195 0.00000000
8 0.00000000 0.00000000 0.00000000 0.00000000 -0.14458927
9 0.00000000 0.00000000 0.00000000 0.00000000 -1.69074166
10 -0.00537836 -0.01556259 -0.03399303 -0.09710351 0.00000000
11 0.00000000 0.00000000 0.00000000 0.00000000 0.07272903
12 0.00000000 0.00000000 0.00000000 0.00000000 0.85045043
13 -0.02228675 0.11063305 0.00538060 0.65092392 0.00000000
14 -0.00114394 0.00524745 0.01470088 0.01233190 0.00000000
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
16 0.00000000 0.00000000 0.00000000 0.00000000 0.00027959
17 -0.00114394 0.00524745 0.01470088 0.01233190 0.00000000
18 0.00000000 0.00000000 0.00000000 0.00000000 0.00326938
19 -0.00240592 0.01186231 0.01564374 0.03467994 0.00000000
20 0.00036327 0.07358429 0.20054352 0.22957698 0.00000000
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
22 0.00000000 0.00000000 0.00000000 0.00000000 -0.00016098
23 0.00036327 0.07358429 0.20054352 0.22957698 0.00000000
24 0.00000000 0.00000000 0.00000000 0.00000000 -0.00188235
25 -0.00397344 0.14454922 0.17858775 0.46777549 0.00000000
26 0.00000000 0.00000000 0.00000000 0.00000000 0.05878231
27 0.00000000 0.00000000 0.00000000 0.00000000 0.30739926
28 -0.00092524 0.00956245 0.00275282 0.04523975 0.00000000
29 0.00000000 0.00000000 0.00000000 0.00000000 0.02628825
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
31 0.00000000 0.00000000 0.00000000 0.00000000 0.02640040
32 0.00000000 0.00000000 0.00000000 0.00000000 0.68736565
33 -0.00092524 0.00956245 0.00275282 0.04523975 0.00000000
34 0.00000000 0.00000000 0.00000000 0.00000000 0.30871077
35 -0.00277499 0.04151298 0.00987216 0.16718968 0.00000000
36 -0.74294510 -0.46060667 0.08014250 0.19160172 0.00000000
37 0.03172223 -0.13734237 0.19450733 -0.51658387 0.00000000
38 0.09749784 0.57502793 -1.65317804 1.85275510 0.00000000
39 0.09371051 -1.98142478 1.11742598 -2.78846225 0.00000000
40 0.00000000 0.00000000 0.00000000 0.00000000 0.04041577
41 0.00000000 0.00000000 0.00000000 0.00000000 0.47259820
42 0.00480148 0.01289677 -0.00208295 0.07789185 0.00000000
43 0.00000000 0.00000000 0.00000000 0.00000000 -0.14458922
44 0.00000000 0.00000000 0.00000000 0.00000000 -1.69074108
45 0.00537834 -0.01556277 0.03399297 -0.09710320 0.00000000
46 0.00000000 0.00000000 0.00000000 0.00000000 0.07272898
47 0.00000000 0.00000000 0.00000000 0.00000000 0.85044985
48 0.02228676 0.11063325 -0.00538024 0.65092360 0.00000000
49 -0.00114394 -0.00524746 0.01470087 -0.01233191 0.00000000
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
51 0.00000000 0.00000000 0.00000000 0.00000000 -0.00027959
52 -0.00114394 -0.00524746 0.01470087 -0.01233191 0.00000000
53 0.00000000 0.00000000 0.00000000 0.00000000 -0.00326938
54 -0.00240592 -0.01186232 0.01564371 -0.03467995 0.00000000
55 0.00036327 -0.07358442 0.20054334 -0.22957725 0.00000000
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 0.00000000 0.00000000 0.00000000 0.00000000 0.00016098
58 0.00036327 -0.07358442 0.20054334 -0.22957725 0.00000000
59 0.00000000 0.00000000 0.00000000 0.00000000 0.00188237
60 -0.00397343 -0.14454935 0.17858740 -0.46777571 0.00000000
61 0.00000000 0.00000000 0.00000000 0.00000000 0.05878229
62 0.00000000 0.00000000 0.00000000 0.00000000 0.30739916
63 0.00092524 0.00956249 -0.00275279 0.04523969 0.00000000
64 0.00000000 0.00000000 0.00000000 0.00000000 0.02628824
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
66 0.00000000 0.00000000 0.00000000 0.00000000 0.02640040
67 0.00000000 0.00000000 0.00000000 0.00000000 0.68736541
68 0.00092524 0.00956249 -0.00275279 0.04523969 0.00000000
69 0.00000000 0.00000000 0.00000000 0.00000000 0.30871066
70 0.00277499 0.04151306 -0.00987204 0.16718954 0.00000000
6 7 8 9 10
1 0.00000000 -0.22905840 0.00000000 0.00000000 0.21892718
2 0.00000000 -0.06245074 0.00000000 0.00000000 0.61046792
3 0.00000000 1.16991992 0.00000000 0.00000000 9.62109606
4 0.00000000 -0.41087298 0.00000000 0.00000000 0.93765956
5 -0.47259837 0.00000000 0.09795476 -0.64922739 0.00000000
6 0.04041579 0.00000000 0.64922739 0.09795476 0.00000000
7 0.00000000 -0.63430042 0.00000000 0.00000000 0.27168813
8 1.69074166 0.00000000 -0.36032498 2.38817234 0.00000000
9 -0.14458927 0.00000000 -2.38817234 -0.36032498 0.00000000
10 0.00000000 2.32123516 0.00000000 0.00000000 -0.46507632
11 -0.85045043 0.00000000 0.26624625 -1.76463460 0.00000000
12 0.07272903 0.00000000 1.76463460 0.26624625 0.00000000
13 0.00000000 -1.43647374 0.00000000 0.00000000 6.25399028
14 0.00000000 -0.01115487 0.00000000 0.00000000 0.00827921
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
16 -0.00326938 0.00000000 -0.00104519 0.00692731 0.00000000
17 0.00000000 -0.01115487 0.00000000 0.00000000 0.00827921
18 0.00027959 0.00000000 -0.00692731 -0.00104519 0.00000000
19 0.00000000 0.01710144 0.00000000 0.00000000 0.03007399
20 0.00000000 -0.03499467 0.00000000 0.00000000 -0.14868665
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
22 0.00188235 0.00000000 0.00906038 -0.06005063 0.00000000
23 0.00000000 -0.03499467 0.00000000 0.00000000 -0.14868665
24 -0.00016098 0.00000000 0.06005063 0.00906038 0.00000000
25 0.00000000 -0.11561949 0.00000000 0.00000000 1.03200115
26 -0.68736565 0.00000000 0.14127614 -0.93635409 0.00000000
27 0.02628825 0.00000000 0.41875028 0.06318061 0.00000000
28 0.00000000 -0.41688674 0.00000000 0.00000000 0.15917335
29 -0.30739926 0.00000000 0.06318061 -0.41875028 0.00000000
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
31 -0.30871077 0.00000000 0.06595007 -0.43710582 0.00000000
32 0.05878231 0.00000000 0.93635409 0.14127614 0.00000000
33 0.00000000 -0.41688674 0.00000000 0.00000000 0.15917335
34 0.02640040 0.00000000 0.43710582 0.06595007 0.00000000
35 0.00000000 -0.93541755 0.00000000 0.00000000 0.58256312
36 0.00000000 -0.22905825 0.00000000 0.00000000 -0.21892525
37 0.00000000 -0.06245080 0.00000000 0.00000000 -0.61046686
38 0.00000000 1.16992134 0.00000000 0.00000000 -9.62110065
39 0.00000000 -0.41087323 0.00000000 0.00000000 -0.93765922
40 -0.47259820 0.00000000 -0.09795480 0.64922766 0.00000000
41 0.04041577 0.00000000 -0.64922766 -0.09795480 0.00000000
42 0.00000000 0.63430042 0.00000000 0.00000000 0.27168845
43 1.69074108 0.00000000 0.36032513 -2.38817334 0.00000000
44 -0.14458922 0.00000000 2.38817334 0.36032513 0.00000000
45 0.00000000 -2.32123516 0.00000000 0.00000000 -0.46507754
46 -0.85044985 0.00000000 -0.26624631 1.76463499 0.00000000
47 0.07272898 0.00000000 -1.76463499 -0.26624631 0.00000000
48 0.00000000 1.43647320 0.00000000 0.00000000 6.25399093
49 0.00000000 -0.01115487 0.00000000 0.00000000 -0.00827917
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
51 0.00326938 0.00000000 -0.00104519 0.00692731 0.00000000
52 0.00000000 -0.01115487 0.00000000 0.00000000 -0.00827917
53 -0.00027959 0.00000000 -0.00692731 -0.00104519 0.00000000
54 0.00000000 0.01710143 0.00000000 0.00000000 -0.03007392
55 0.00000000 -0.03499473 0.00000000 0.00000000 0.14868744
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 -0.00188237 0.00000000 0.00906038 -0.06005064 0.00000000
58 0.00000000 -0.03499473 0.00000000 0.00000000 0.14868744
59 0.00016098 0.00000000 0.06005064 0.00906038 0.00000000
60 0.00000000 -0.11561953 0.00000000 0.00000000 -1.03200052
61 -0.68736541 0.00000000 -0.14127620 0.93635448 0.00000000
62 0.02628824 0.00000000 -0.41875046 -0.06318064 0.00000000
63 0.00000000 0.41688674 0.00000000 0.00000000 0.15917357
64 -0.30739916 0.00000000 -0.06318064 0.41875046 0.00000000
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
66 -0.30871066 0.00000000 -0.06595010 0.43710599 0.00000000
67 0.05878229 0.00000000 -0.93635448 -0.14127620 0.00000000
68 0.00000000 0.41688674 0.00000000 0.00000000 0.15917357
69 0.02640040 0.00000000 -0.43710599 -0.06595010 0.00000000
70 0.00000000 0.93541754 0.00000000 0.00000000 0.58256361
11 12 13 14 15
1 1.88425345 -1.93966165 0.00000000 0.00000000 0.00000000
2 0.93157573 -1.58585808 0.00000000 0.00000000 0.00000000
3 -4.26795610 8.70860789 0.00000000 0.00000000 0.00000000
4 0.27988640 -1.28489495 0.00000000 0.00000000 0.00000000
5 0.00000000 0.00000000 0.24865826 1.42024762 0.00000000
6 0.00000000 0.00000000 1.42024762 -0.24865826 0.00000000
7 -0.22442081 -0.06293655 0.00000000 0.00000000 0.00000000
8 0.00000000 0.00000000 -0.93708247 -5.35228208 0.00000000
9 0.00000000 0.00000000 -5.35228208 0.93708247 0.00000000
10 0.83445453 0.02065771 0.00000000 0.00000000 0.00000000
11 0.00000000 0.00000000 0.16892131 0.96481852 0.00000000
12 0.00000000 0.00000000 0.96481852 -0.16892131 0.00000000
13 -0.40115413 1.53007895 0.00000000 0.00000000 0.00000000
14 0.03535753 -0.02557742 0.00000000 0.00000000 -0.08428319
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000064
16 0.00000000 0.00000000 0.00184441 0.01053460 0.00000000
17 0.03535753 -0.02557742 0.00000000 0.00000000 0.08428319
18 0.00000000 0.00000000 0.01053460 -0.00184441 0.00000000
19 0.05511643 -0.07697472 0.00000000 0.00000000 0.00000000
20 0.72445431 -0.82654753 0.00000000 0.00000000 0.57129683
21 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000436
22 0.00000000 0.00000000 -0.00872300 -0.04982266 0.00000000
23 0.72445431 -0.82654753 0.00000000 0.00000000 -0.57129683
24 0.00000000 0.00000000 -0.04982266 0.00872300 0.00000000
25 0.62237326 -0.98401864 0.00000000 0.00000000 0.00000000
26 0.00000000 0.00000000 0.36842388 2.10430630 0.00000000
27 0.00000000 0.00000000 0.94107439 -0.16476417 0.00000000
28 -0.15161444 -0.04392085 0.00000000 0.00000000 -0.01472331
29 0.00000000 0.00000000 0.16476417 0.94107439 0.00000000
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000011
31 0.00000000 0.00000000 0.16542587 0.94485381 0.00000000
32 0.00000000 0.00000000 2.10430630 -0.36842388 0.00000000
33 -0.15161444 -0.04392085 0.00000000 0.00000000 0.01472331
34 0.00000000 0.00000000 0.94485381 -0.16542587 0.00000000
35 -0.32803127 -0.18580087 0.00000000 0.00000000 0.00000000
36 1.88425214 1.93966335 0.00000000 0.00000000 0.00000000
37 0.93157507 1.58585882 0.00000000 0.00000000 0.00000000
38 -4.26793804 -8.70861137 0.00000000 0.00000000 0.00000000
39 0.27988601 1.28489504 0.00000000 0.00000000 0.00000000
40 0.00000000 0.00000000 0.24865818 1.42024717 0.00000000
41 0.00000000 0.00000000 1.42024717 -0.24865818 0.00000000
42 0.22442057 -0.06293625 0.00000000 0.00000000 0.00000000
43 0.00000000 0.00000000 -0.93708216 -5.35228030 0.00000000
44 0.00000000 0.00000000 -5.35228030 0.93708216 0.00000000
45 -0.83445405 0.02065656 0.00000000 0.00000000 0.00000000
46 0.00000000 0.00000000 0.16892121 0.96481795 0.00000000
47 0.00000000 0.00000000 0.96481795 -0.16892121 0.00000000
48 0.40114604 1.53007941 0.00000000 0.00000000 0.00000000
49 0.03535752 0.02557745 0.00000000 0.00000000 -0.08428318
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000064
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57 0.32867371 0.06124394 0.00650037 0.00000000 -0.55885580
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60 0.00000000 0.00000000 0.00000000 8.72674414 0.00000000
61 3.72086538 -3.38695122 -0.35948773 0.00000000 0.48941613
62 -0.84628187 -0.16076780 1.51469063 0.00000000 0.18423725
63 0.00000000 0.00000000 0.00000000 6.98164920 0.00000000
64 1.66402159 -1.51469063 -0.16076780 0.00000000 0.21887355
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66 1.20169656 -1.52873110 -0.16225804 0.00000000 1.25808454
67 -1.89234379 -0.35948773 3.38695122 0.00000000 0.41196702
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69 -0.61115434 -0.16225804 1.52873110 0.00000000 1.05899521
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66 67 68 69 70
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26 -0.41196695 0.00000000 0.00000000 0.00000000 0.00000000
27 0.21887351 0.00000000 0.00000000 0.00000000 0.00000000
28 0.00000000 -0.17157018 -1.36337865 0.20176244 1.03371922
29 -0.18423722 0.00000000 0.00000000 0.00000000 0.00000000
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31 -1.05899517 0.00000000 0.00000000 0.00000000 0.00000000
32 0.48941605 0.00000000 0.00000000 0.00000000 0.00000000
33 0.00000000 -0.17157018 -1.36337865 0.20176244 1.03371922
34 1.25808450 0.00000000 0.00000000 0.00000000 0.00000000
35 0.00000000 -2.08300158 -0.57667143 0.10545671 3.19841365
36 0.00000000 -0.82771677 -1.52866018 54.71395749 60.55090974
37 0.00000000 1.29196494 -3.00408092 -26.57440022 -29.10779118
38 0.00000000 0.88945314 -0.58201842 -31.72180902 -39.50797857
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43 -0.66648697 0.00000000 0.00000000 0.00000000 0.00000000
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45 0.00000000 -1.79841913 10.36850696 0.67946373 -4.76359373
46 0.21005308 0.00000000 0.00000000 0.00000000 0.00000000
47 -0.24954271 0.00000000 0.00000000 0.00000000 0.00000000
48 0.00000000 0.48449439 1.95241409 -0.03604287 2.20421074
49 0.00000000 -0.06075391 -0.31154216 3.53273084 3.85248804
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
51 -0.54932332 0.00000000 0.00000000 0.00000000 0.00000000
52 0.00000000 -0.06075391 -0.31154216 3.53273084 3.85248804
53 0.65259519 0.00000000 0.00000000 0.00000000 0.00000000
54 0.00000000 0.14397849 -2.34229220 3.60530610 3.03117959
55 0.00000000 -0.04426269 -0.66429181 3.19275696 3.94363937
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 -0.47041800 0.00000000 0.00000000 0.00000000 0.00000000
58 0.00000000 -0.04426269 -0.66429181 3.19275696 3.94363937
59 0.55885580 0.00000000 0.00000000 0.00000000 0.00000000
60 0.00000000 -1.22184738 -4.57665887 3.08381815 3.03737410
61 0.41196702 0.00000000 0.00000000 0.00000000 0.00000000
62 -0.21887355 0.00000000 0.00000000 0.00000000 0.00000000
63 0.00000000 0.17157030 -1.36337865 -0.20176245 1.03371922
64 0.18423725 0.00000000 0.00000000 0.00000000 0.00000000
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
66 1.05899521 0.00000000 0.00000000 0.00000000 0.00000000
67 -0.48941613 0.00000000 0.00000000 0.00000000 0.00000000
68 0.00000000 0.17157030 -1.36337865 -0.20176245 1.03371922
69 -1.25808454 0.00000000 0.00000000 0.00000000 0.00000000
70 0.00000000 2.08300184 -0.57667142 -0.10545674 3.19841365
-----------------------------------------
UHF spin-down orbital coefficients
-----------------------------------------
1 2 3 4 5
1 0.74294510 0.46060667 -0.08014250 -0.19160172 0.00000000
2 -0.03172223 0.13734237 -0.19450733 0.51658387 0.00000000
3 -0.09749784 -0.57502793 1.65317804 -1.85275510 0.00000000
4 -0.09371051 1.98142478 -1.11742598 2.78846225 0.00000000
5 0.00000000 0.00000000 0.00000000 0.00000000 0.05240952
6 0.00000000 0.00000000 0.00000000 0.00000000 0.47141886
7 0.00480148 0.01289677 -0.00208295 0.07789185 0.00000000
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12 0.00000000 0.00000000 0.00000000 0.00000000 0.84832759
13 0.02228676 0.11063325 -0.00538024 0.65092360 0.00000000
14 0.00114394 0.00524746 -0.01470087 0.01233191 0.00000000
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
16 0.00000000 0.00000000 0.00000000 0.00000000 0.00036256
17 0.00114394 0.00524746 -0.01470087 0.01233191 0.00000000
18 0.00000000 0.00000000 0.00000000 0.00000000 0.00326122
19 0.00240592 0.01186232 -0.01564371 0.03467995 0.00000000
20 -0.00036327 0.07358442 -0.20054334 0.22957725 0.00000000
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23 -0.00036327 0.07358442 -0.20054334 0.22957725 0.00000000
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26 0.00000000 0.00000000 0.00000000 0.00000000 0.07622647
27 0.00000000 0.00000000 0.00000000 0.00000000 0.30663206
28 0.00092524 0.00956249 -0.00275279 0.04523969 0.00000000
29 0.00000000 0.00000000 0.00000000 0.00000000 0.03408951
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31 0.00000000 0.00000000 0.00000000 0.00000000 0.03423495
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33 0.00092524 0.00956249 -0.00275279 0.04523969 0.00000000
34 0.00000000 0.00000000 0.00000000 0.00000000 0.30794029
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51 0.00000000 0.00000000 0.00000000 0.00000000 -0.00036256
52 0.00114394 -0.00524745 -0.01470088 -0.01233190 0.00000000
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54 0.00240592 -0.01186231 -0.01564374 -0.03467994 0.00000000
55 -0.00036327 -0.07358429 -0.20054352 -0.22957698 0.00000000
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57 0.00000000 0.00000000 0.00000000 0.00000000 0.00020875
58 -0.00036327 -0.07358429 -0.20054352 -0.22957698 0.00000000
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63 -0.00092524 0.00956245 0.00275282 0.04523975 0.00000000
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68 -0.00092524 0.00956245 0.00275282 0.04523975 0.00000000
69 0.00000000 0.00000000 0.00000000 0.00000000 0.30794040
70 -0.00277499 0.04151298 0.00987216 0.16718968 0.00000000
6 7 8 9 10
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2 0.00000000 -0.06245080 0.00000000 0.00000000 0.61046686
3 0.00000000 1.16992134 0.00000000 0.00000000 9.62110065
4 0.00000000 -0.41087323 0.00000000 0.00000000 0.93765922
5 -0.47141886 0.00000000 0.16789692 0.63474587 0.00000000
6 0.05240952 0.00000000 0.63474587 -0.16789692 0.00000000
7 0.00000000 -0.63430042 0.00000000 0.00000000 0.27168845
8 1.68652191 0.00000000 -0.61760606 -2.33490233 0.00000000
9 -0.18749739 0.00000000 -2.33490233 0.61760606 0.00000000
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12 0.09431197 0.00000000 1.72527273 -0.45635266 0.00000000
13 0.00000000 -1.43647320 0.00000000 0.00000000 6.25399093
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24 -0.00020875 0.00000000 0.05871114 -0.01552971 0.00000000
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26 -0.68565013 0.00000000 0.24215085 0.91546799 0.00000000
27 0.03408951 0.00000000 0.40940973 -0.10829315 0.00000000
28 0.00000000 -0.41688674 0.00000000 0.00000000 0.15917357
29 -0.30663206 0.00000000 0.10829315 0.40940973 0.00000000
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31 -0.30794029 0.00000000 0.11304008 0.42735583 0.00000000
32 0.07622647 0.00000000 0.91546799 -0.24215085 0.00000000
33 0.00000000 -0.41688674 0.00000000 0.00000000 0.15917357
34 0.03423495 0.00000000 0.42735583 -0.11304008 0.00000000
35 0.00000000 -0.93541754 0.00000000 0.00000000 0.58256361
36 0.00000000 -0.22905840 0.00000000 0.00000000 -0.21892718
37 0.00000000 -0.06245074 0.00000000 0.00000000 -0.61046792
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39 0.00000000 -0.41087298 0.00000000 0.00000000 -0.93765956
40 -0.47141902 0.00000000 -0.16789685 -0.63474561 0.00000000
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43 1.68652249 0.00000000 0.61760581 2.33490135 0.00000000
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45 0.00000000 -2.32123516 0.00000000 0.00000000 -0.46507632
46 -0.84832817 0.00000000 -0.45635256 -1.72527235 0.00000000
47 0.09431204 0.00000000 -1.72527235 0.45635256 0.00000000
48 0.00000000 1.43647374 0.00000000 0.00000000 6.25399028
49 0.00000000 -0.01115487 0.00000000 0.00000000 -0.00827921
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
51 0.00326122 0.00000000 -0.00179147 -0.00677279 0.00000000
52 0.00000000 -0.01115487 0.00000000 0.00000000 -0.00827921
53 -0.00036256 0.00000000 -0.00677279 0.00179147 0.00000000
54 0.00000000 0.01710144 0.00000000 0.00000000 -0.03007399
55 0.00000000 -0.03499467 0.00000000 0.00000000 0.14868665
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57 -0.00187766 0.00000000 0.01552971 0.05871113 0.00000000
58 0.00000000 -0.03499467 0.00000000 0.00000000 0.14868665
59 0.00020875 0.00000000 0.05871113 -0.01552971 0.00000000
60 0.00000000 -0.11561949 0.00000000 0.00000000 -1.03200115
61 -0.68565036 0.00000000 -0.24215075 -0.91546761 0.00000000
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11 12 13 14 15
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3 -4.26793804 -8.70861137 0.00000000 0.00000000 0.00000000
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16 17 18 19 20
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12 0.23960837 0.00000000 0.00000000 0.00000000 0.00000000
13 0.00000000 0.48449439 1.95241409 0.03604287 2.20421074
14 0.00000000 0.06075391 0.31154216 3.53273084 -3.85248804
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
16 -0.57878312 0.00000000 0.00000000 0.00000000 0.00000000
17 0.00000000 0.06075391 0.31154216 3.53273084 -3.85248804
18 0.62661525 0.00000000 0.00000000 0.00000000 0.00000000
19 0.00000000 -0.14397849 2.34229220 3.60530610 -3.03117959
20 0.00000000 0.04426269 0.66429181 3.19275696 -3.94363937
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
22 -0.49564617 0.00000000 0.00000000 0.00000000 0.00000000
23 0.00000000 0.04426269 0.66429181 3.19275696 -3.94363937
24 0.53660765 0.00000000 0.00000000 0.00000000 0.00000000
25 0.00000000 1.22184738 4.57665887 3.08381815 -3.03737410
26 -0.43406051 0.00000000 0.00000000 0.00000000 0.00000000
27 0.21016015 0.00000000 0.00000000 0.00000000 0.00000000
28 0.00000000 0.17157030 -1.36337865 0.20176245 1.03371922
29 -0.19411776 0.00000000 0.00000000 0.00000000 0.00000000
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
31 -1.11578834 0.00000000 0.00000000 0.00000000 0.00000000
32 0.46993239 0.00000000 0.00000000 0.00000000 0.00000000
33 0.00000000 0.17157030 -1.36337865 0.20176245 1.03371922
34 1.20799997 0.00000000 0.00000000 0.00000000 0.00000000
35 0.00000000 2.08300184 -0.57667142 0.10545674 3.19841365
36 0.00000000 0.82771671 -1.52866027 54.71395792 60.55090934
37 0.00000000 -1.29196483 -3.00408091 -26.57440043 -29.10779099
38 0.00000000 -0.88945314 -0.58201837 -31.72180929 -39.50797834
39 0.00000000 -0.14496778 0.00082576 -15.55845925 -16.77322647
40 0.05214113 0.00000000 0.00000000 0.00000000 0.00000000
41 -0.05645021 0.00000000 0.00000000 0.00000000 0.00000000
42 0.00000000 0.68722409 -1.65881807 -0.39101095 1.71164118
43 -0.70223006 0.00000000 0.00000000 0.00000000 0.00000000
44 0.76026416 0.00000000 0.00000000 0.00000000 0.00000000
45 0.00000000 1.79841853 10.36850697 0.67946369 -4.76359374
46 0.22131807 0.00000000 0.00000000 0.00000000 0.00000000
47 -0.23960836 0.00000000 0.00000000 0.00000000 0.00000000
48 0.00000000 -0.48449436 1.95241409 -0.03604286 2.20421074
49 0.00000000 0.06075390 -0.31154215 3.53273087 3.85248801
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
51 -0.57878312 0.00000000 0.00000000 0.00000000 0.00000000
52 0.00000000 0.06075390 -0.31154215 3.53273087 3.85248801
53 0.62661525 0.00000000 0.00000000 0.00000000 0.00000000
54 0.00000000 -0.14397849 -2.34229218 3.60530612 3.03117957
55 0.00000000 0.04426270 -0.66429181 3.19275699 3.94363935
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 -0.49564618 0.00000000 0.00000000 0.00000000 0.00000000
58 0.00000000 0.04426270 -0.66429181 3.19275699 3.94363935
59 0.53660766 0.00000000 0.00000000 0.00000000 0.00000000
60 0.00000000 1.22184744 -4.57665888 3.08381817 3.03737408
61 0.43406043 0.00000000 0.00000000 0.00000000 0.00000000
62 -0.21016012 0.00000000 0.00000000 0.00000000 0.00000000
63 0.00000000 -0.17157018 -1.36337865 -0.20176244 1.03371922
64 0.19411773 0.00000000 0.00000000 0.00000000 0.00000000
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
66 1.11578831 0.00000000 0.00000000 0.00000000 0.00000000
67 -0.46993231 0.00000000 0.00000000 0.00000000 0.00000000
68 0.00000000 -0.17157018 -1.36337865 -0.20176244 1.03371922
69 -1.20799993 0.00000000 0.00000000 0.00000000 0.00000000
70 0.00000000 -2.08300158 -0.57667143 -0.10545671 3.19841365
---------------------------------------
UHF spin-up orbital energies
---------------------------------------
1
1 -0.53793479
2 0.11706295
3 0.22171981
4 0.42381070
5 0.44747812
6 0.44747812
7 0.70869848
8 0.73354072
9 0.73354072
10 1.04147394
11 1.09203692
12 1.28472439
13 1.70749527
14 1.70749527
15 1.92032855
16 1.92032855
17 1.94388408
18 2.12838963
19 2.12838963
20 2.33214139
21 2.33214139
22 2.46040865
23 2.46040865
24 2.49374419
25 2.95414448
26 3.16821229
27 3.16821229
28 3.23366638
29 3.36617432
30 4.31502603
31 4.35509470
32 4.35509470
33 4.70917876
34 4.70917876
35 4.71606798
36 5.78276186
37 5.78276186
38 5.79160219
39 5.79160219
40 6.45671161
41 6.45671161
42 6.49465742
43 6.72831648
44 6.72831648
45 7.61314217
46 7.61314217
47 7.83931025
48 7.83931025
49 7.85783467
50 8.07963318
51 8.07963318
52 8.37969097
53 8.37969097
54 8.41213451
55 8.41213451
56 8.78471607
57 9.06689957
58 9.48823180
59 9.64855152
60 9.70199653
61 9.70199653
62 9.78284504
63 9.78284504
64 10.48495260
65 10.65000453
66 10.65000453
67 11.06588982
68 13.67499171
69 22.77191174
70 26.28100616
---------------------------------------
UHF spin-down orbital energies
---------------------------------------
1
1 -0.53793479
2 0.11706295
3 0.22171981
4 0.42381070
5 0.44747812
6 0.44747812
7 0.70869848
8 0.73354072
9 0.73354072
10 1.04147394
11 1.09203692
12 1.28472439
13 1.70749527
14 1.70749527
15 1.92032855
16 1.92032855
17 1.94388408
18 2.12838963
19 2.12838963
20 2.33214139
21 2.33214139
22 2.46040865
23 2.46040865
24 2.49374419
25 2.95414448
26 3.16821229
27 3.16821229
28 3.23366638
29 3.36617432
30 4.31502603
31 4.35509470
32 4.35509470
33 4.70917876
34 4.70917876
35 4.71606798
36 5.78276186
37 5.78276186
38 5.79160219
39 5.79160219
40 6.45671161
41 6.45671161
42 6.49465742
43 6.72831648
44 6.72831648
45 7.61314217
46 7.61314217
47 7.83931025
48 7.83931025
49 7.85783467
50 8.07963318
51 8.07963318
52 8.37969097
53 8.37969097
54 8.41213451
55 8.41213451
56 8.78471607
57 9.06689957
58 9.48823180
59 9.64855152
60 9.70199653
61 9.70199653
62 9.78284504
63 9.78284504
64 10.48495260
65 10.65000453
66 10.65000453
67 11.06588982
68 13.67499171
69 22.77191174
70 26.28100616
Total CPU time for UHF = 5.510 seconds
AO to MO transformation... Please be patient
Total CPU time for AO to MO transformation = 15.678 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 | 0.654998 | 17.823396 |
| 2 | 0.713098 | 19.404380 |
| 3 | 0.759655 | 20.671255 |
| 4 | 0.818456 | 22.271327 |
| 5 | 0.961745 | 26.170428 |
| 6 | 0.985413 | 26.814451 |
| 7 | 0.985413 | 26.814451 |
| 8 | 1.087944 | 29.604462 |
| 9 | 1.087944 | 29.604462 |
| 10 | 1.106020 | 30.096326 |
| 11 | 1.246633 | 33.922619 |
| 12 | 1.271476 | 34.598611 |
| 13 | 1.271476 | 34.598611 |
| 14 | 1.298835 | 35.343099 |
| 15 | 1.307446 | 35.577412 |
| 16 | 1.307446 | 35.577412 |
| 17 | 1.579409 | 42.977901 |
| 18 | 1.609734 | 43.803082 |
| 19 | 1.629972 | 44.353789 |
| 20 | 1.732371 | 47.140228 |
-------------------------------------------------------------
*** Quasiparticle energies obtained by linearization ***
--------------------------------------------------------------------------------------------------------------------------------
Unrestricted one-shot G0W0 calculation (eV)
--------------------------------------------------------------------------------------------------------------------------------
| | e_HF | Sig_c | Z | e_QP |
| #| up dw | up dw | up dw | up dw |
--------------------------------------------------------------------------------------------------------------------------------
| 1| -14.637951 -14.637951| -0.550285 -0.550285| 0.952746 0.952746| -15.162234 -15.162234|
| 2| 3.185445 3.185445| -0.331615 -0.331615| 0.986657 0.986657| 2.858255 2.858255|
| 3| 6.033303 6.033303| -0.284014 -0.284014| 0.991595 0.991595| 5.751677 5.751677|
| 4| 11.532477 11.532477| -0.793101 -0.793101| 0.970441 0.970441| 10.762819 10.762819|
| 5| 12.176500 12.176500| -0.624276 -0.624276| 0.982577 0.982577| 11.563100 11.563100|
| 6| 12.176500 12.176500| -0.624276 -0.624276| 0.982577 0.982577| 11.563100 11.563100|
| 7| 19.284668 19.284668| -1.126245 -1.126245| 0.881103 0.881103| 18.292330 18.292330|
| 8| 19.960660 19.960660| -0.771121 -0.771121| 0.965861 0.965861| 19.215864 19.215864|
| 9| 19.960660 19.960660| -0.771121 -0.771121| 0.965861 0.965861| 19.215864 19.215864|
| 10| 28.339949 28.339949| -0.765365 -0.765365| 0.938087 0.938087| 27.621970 27.621970|
| 11| 29.715838 29.715838| -0.918251 -0.918251| 0.726219 0.726219| 29.048987 29.048987|
| 12| 34.959131 34.959131| -1.198531 -1.198531| 0.319081 0.319081| 34.576703 34.576703|
| 13| 46.463313 46.463313| -1.844340 -1.844340| 0.568391 0.568391| 45.415006 45.415006|
| 14| 46.463313 46.463313| -1.844340 -1.844340| 0.568391 0.568391| 45.415006 45.415006|
| 15| 52.254801 52.254801| -0.933063 -0.933063| 0.875269 0.875269| 51.438120 51.438120|
| 16| 52.254801 52.254801| -0.933063 -0.933063| 0.875269 0.875269| 51.438120 51.438120|
| 17| 52.895780 52.895780| -2.016834 -2.016834| 0.387415 0.387415| 52.114429 52.114429|
| 18| 57.916432 57.916432| -2.017191 -2.017191| 0.520723 0.520723| 56.866034 56.866034|
| 19| 57.916432 57.916432| -2.017191 -2.017191| 0.520723 0.520723| 56.866034 56.866034|
| 20| 63.460800 63.460800| -1.296250 -1.296250| 0.613788 0.613788| 62.665178 62.665178|
| 21| 63.460800 63.460800| -1.296250 -1.296250| 0.613788 0.613788| 62.665178 62.665178|
| 22| 66.951130 66.951130| -1.757132 -1.757132| 0.849499 0.849499| 65.458448 65.458448|
| 23| 66.951130 66.951130| -1.757132 -1.757132| 0.849499 0.849499| 65.458448 65.458448|
| 24| 67.858236 67.858236| -2.323887 -2.323887| 0.734236 0.734236| 66.151955 66.151955|
| 25| 80.386366 80.386366| 0.305972 0.305972| 0.631141 0.631141| 80.579477 80.579477|
| 26| 86.211447 86.211447| -1.630204 -1.630204| 0.662338 0.662338| 85.131702 85.131702|
| 27| 86.211447 86.211447| -1.630204 -1.630204| 0.662338 0.662338| 85.131702 85.131702|
| 28| 87.992544 87.992544| 7.839317 7.839317| 0.053059 0.053059| 88.408489 88.408489|
| 29| 91.598269 91.598269| -3.411025 -3.411025| 0.108621 0.108621| 91.227761 91.227761|
| 30| 117.417839 117.417839| -2.915311 -2.915311| 0.180703 0.180703| 116.891034 116.891034|
| 31| 118.508163 118.508163| -0.861382 -0.861382| 0.781163 0.781163| 117.835283 117.835283|
| 32| 118.508163 118.508163| -0.861382 -0.861382| 0.781163 0.781163| 117.835283 117.835283|
| 33| 128.143281 128.143281| -1.650876 -1.650876| 0.431824 0.431824| 127.430393 127.430393|
| 34| 128.143281 128.143281| -1.650876 -1.650876| 0.431824 0.431824| 127.430393 127.430393|
| 35| 128.330746 128.330746| -0.969909 -0.969909| 0.826865 0.826865| 127.528763 127.528763|
| 36| 157.356965 157.356965| -1.537236 -1.537236| 0.784509 0.784509| 156.150989 156.150989|
| 37| 157.356965 157.356965| -1.537236 -1.537236| 0.784509 0.784509| 156.150989 156.150989|
| 38| 157.597523 157.597523| -0.917731 -0.917731| 0.940018 0.940018| 156.734839 156.734839|
| 39| 157.597523 157.597523| -0.917731 -0.917731| 0.940018 0.940018| 156.734839 156.734839|
| 40| 175.696072 175.696072| -3.971060 -3.971060| 0.365272 0.365272| 174.245554 174.245554|
| 41| 175.696072 175.696072| -3.971060 -3.971060| 0.365272 0.365272| 174.245554 174.245554|
| 42| 176.728630 176.728630| 0.175393 0.175393| 0.849709 0.849709| 176.877663 176.877663|
| 43| 183.086817 183.086817| -0.884463 -0.884463| 0.496907 0.496907| 182.647321 182.647321|
| 44| 183.086817 183.086817| -0.884463 -0.884463| 0.496907 0.496907| 182.647321 182.647321|
| 45| 207.164150 207.164150| -3.442482 -3.442482| 0.237741 0.237741| 206.345730 206.345730|
| 46| 207.164150 207.164150| -3.442482 -3.442482| 0.237741 0.237741| 206.345730 206.345730|
| 47| 213.318497 213.318497| -0.349112 -0.349112| 0.197909 0.197909| 213.249405 213.249405|
| 48| 213.318497 213.318497| -0.349112 -0.349112| 0.197909 0.197909| 213.249405 213.249405|
| 49| 213.822572 213.822572| -4.397077 -4.397077| 0.127876 0.127876| 213.260290 213.260290|
| 50| 219.858017 219.858017| -4.446507 -4.446507| 0.246369 0.246369| 218.762534 218.762534|
| 51| 219.858017 219.858017| -4.446507 -4.446507| 0.246369 0.246369| 218.762534 218.762534|
| 52| 228.023006 228.023006| -3.693152 -3.693152| 0.745710 0.745710| 225.268984 225.268984|
| 53| 228.023006 228.023006| -3.693152 -3.693152| 0.745710 0.745710| 225.268984 225.268984|
| 54| 228.905839 228.905839| -4.421839 -4.421839| 0.404135 0.404135| 227.118818 227.118818|
| 55| 228.905839 228.905839| -4.421839 -4.421839| 0.404135 0.404135| 227.118818 227.118818|
| 56| 239.044300 239.044300| -0.428357 -0.428357| 0.861653 0.861653| 238.675205 238.675205|
| 57| 246.722904 246.722904| -3.350760 -3.350760| 0.088572 0.088572| 246.426122 246.426122|
| 58| 258.187938 258.187938| -6.097291 -6.097291| 0.076156 0.076156| 257.723590 257.723590|
| 59| 262.550460 262.550460| -4.785405 -4.785405| 0.149494 0.149494| 261.835073 261.835073|
| 60| 264.004773 264.004773| -1.016720 -1.016720| 0.354820 0.354820| 263.644019 263.644019|
| 61| 264.004773 264.004773| -1.016720 -1.016720| 0.354820 0.354820| 263.644019 263.644019|
| 62| 266.204773 266.204773| -1.685526 -1.685526| 0.272900 0.272900| 265.744793 265.744793|
| 63| 266.204773 266.204773| -1.685526 -1.685526| 0.272900 0.272900| 265.744793 265.744793|
| 64| 285.310093 285.310093| -0.793179 -0.793179| 0.547043 0.547043| 284.876190 284.876190|
| 65| 289.801384 289.801384| -0.165547 -0.165547| 0.539231 0.539231| 289.712116 289.712116|
| 66| 289.801384 289.801384| -0.165547 -0.165547| 0.539231 0.539231| 289.712116 289.712116|
| 67| 301.118199 301.118199| 7.894255 7.894255| 0.172792 0.172792| 302.482266 302.482266|
| 68| 372.115478 372.115478| -0.462690 -0.462690| 0.614461 0.614461| 371.831173 371.831173|
| 69| 619.655281 619.655281| -0.980924 -0.980924| 0.937337 0.937337| 618.735825 618.735825|
| 70| 715.142604 715.142604| -0.894187 -0.894187| 0.882145 0.882145| 714.353801 714.353801|
--------------------------------------------------------------------------------------------------------------------------------
UG0W0 HOMO energy: -15.162234 eV
UG0W0 LUMO energy: 2.858255 eV
UG0W0 HOMO-LUMO gap : 18.020489 eV
--------------------------------------------------------------------------------------------------------------------------------
RPA@UG0W0 total energy : -1.169042 au
RPA@UG0W0 correlation energy: -0.057793 au
GM@UG0W0 total energy : -1.218284 au
GM@UG0W0 correlation energy: -0.107036 au
--------------------------------------------------------------------------------------------------------------------------------
-------------------------------------------------------------
BSE@UGW calculation: spin-conserved manifold
-------------------------------------------------------------
| State | Excitation energy (au) | Excitation energy (eV) |
-------------------------------------------------------------
| 1 | 0.295142 | 8.031234 |
| 2 | 0.443738 | 12.074727 |
| 3 | 0.474823 | 12.920596 |
| 4 | 0.557340 | 15.165991 |
| 5 | 0.576781 | 15.695010 |
| 6 | 0.576781 | 15.695010 |
| 7 | 0.616878 | 16.786107 |
| 8 | 0.698249 | 19.000328 |
| 9 | 0.698249 | 19.000328 |
| 10 | 0.737927 | 20.080025 |
| 11 | 0.868062 | 23.621181 |
| 12 | 0.905415 | 24.637585 |
| 13 | 0.905415 | 24.637585 |
| 14 | 0.925338 | 25.179734 |
| 15 | 0.945961 | 25.740910 |
| 16 | 0.945961 | 25.740910 |
| 17 | 1.223189 | 33.284663 |
| 18 | 1.234544 | 33.593652 |
| 19 | 1.267589 | 34.492850 |
| 20 | 1.327393 | 36.120190 |
-------------------------------------------------------------
---------------------------------------------------------------
Transition dipole moment (au)
---------------------------------------------------------------
# X Y Z dip. str. osc. str.
---------------------------------------------------------------
1 -0.000000 0.000000 0.000000 0.000000 0.000000
2 0.000000 -0.000000 -1.444718 2.087210 0.617450
3 -0.000000 -0.000000 0.000001 0.000000 0.000000
4 0.000000 0.000000 0.000000 0.000000 0.000000
5 0.000000 0.000000 -0.000000 0.000000 0.000000
6 -0.000000 0.000000 0.000000 0.000000 0.000000
7 -0.000000 0.000000 -0.000000 0.000000 0.000000
8 0.848991 0.956793 -0.000000 1.636239 0.761668
9 0.956793 -0.848991 -0.000000 1.636239 0.761668
10 -0.000000 -0.000000 -0.746574 0.557372 0.274200
11 -0.000000 0.000000 0.000001 0.000000 0.000000
12 -0.000001 0.000000 0.000000 0.000000 0.000000
13 -0.000000 -0.000001 -0.000000 0.000000 0.000000
14 -0.000000 -0.000000 0.000000 0.000000 0.000000
15 -0.000000 -0.000000 -0.000000 0.000000 0.000000
16 -0.000000 0.000000 0.000000 0.000000 0.000000
17 0.000000 -0.000000 -0.000000 0.000000 0.000000
18 0.000000 -0.000000 -0.000000 0.000000 0.000000
19 0.000000 0.000000 -0.022890 0.000524 0.000443
20 -0.000000 -0.000000 -0.000000 0.000000 0.000000
---------------------------------------------------------------
-------------------------------------------------------------
Excitation n. 1: 8.031234 eV f = 0.0000 <S**2> = 2.0000
-------------------------------------------------------------
1A -> 2A = 0.648214
1A -> 4A = -0.278212
1B -> 2B = 0.648214
1B -> 4B = -0.278212
-------------------------------------------------------------
Excitation n. 2: 12.074727 eV f = 0.6174 <S**2> = 0.0000
-------------------------------------------------------------
1A -> 2A = -0.706447
1B -> 2B = 0.706447
-------------------------------------------------------------
Excitation n. 3: 12.920596 eV f = 0.0000 <S**2> = 2.0000
-------------------------------------------------------------
1A -> 3A = -0.701093
1B -> 3B = 0.701093
-------------------------------------------------------------
Excitation n. 4: 15.165991 eV f = 0.0000 <S**2> = 0.0000
-------------------------------------------------------------
1A -> 3A = -0.706985
1B -> 3B = -0.706985
-------------------------------------------------------------
Excitation n. 5: 15.695010 eV f = 0.0000 <S**2> = 2.0000
-------------------------------------------------------------
1A -> 5A = 0.697178
1A -> 6A = -0.107162
1B -> 5B = 0.699675
-------------------------------------------------------------
Excitation n. 6: 15.695010 eV f = 0.0000 <S**2> = 2.0000
-------------------------------------------------------------
1A -> 5A = 0.107162
1A -> 6A = 0.697178
1B -> 6B = 0.699675
-------------------------------------------------------------
Excitation n. 7: 16.786107 eV f = 0.0000 <S**2> = 2.0000
-------------------------------------------------------------
1A -> 2A = -0.282367
1A -> 4A = -0.641931
1B -> 2B = -0.282367
1B -> 4B = -0.641931
-------------------------------------------------------------
Excitation n. 8: 19.000328 eV f = 0.7617 <S**2> = 0.0000
-------------------------------------------------------------
1A -> 5A = -0.566954
1A -> 6A = 0.422527
1B -> 5B = 0.577506
1B -> 6B = -0.407987
-------------------------------------------------------------
Excitation n. 9: 19.000328 eV f = 0.7617 <S**2> = 0.0000
-------------------------------------------------------------
1A -> 5A = 0.422527
1A -> 6A = 0.566954
1B -> 5B = -0.407987
1B -> 6B = -0.577506
-------------------------------------------------------------
Excitation n. 10: 20.080025 eV f = 0.2742 <S**2> = 0.0000
-------------------------------------------------------------
1A -> 4A = 0.706990
1B -> 4B = -0.706990
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Excitation n. 11: 23.621181 eV f = 0.0000 <S**2> = 2.0000
-------------------------------------------------------------
1A -> 7A = 0.703166
1B -> 7B = 0.703166
-------------------------------------------------------------
Excitation n. 12: 24.637585 eV f = 0.0000 <S**2> = 2.0000
-------------------------------------------------------------
1A -> 9A = -0.703284
1B -> 8B = 0.139450
1B -> 9B = 0.692233
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Excitation n. 13: 24.637585 eV f = 0.0000 <S**2> = 2.0000
-------------------------------------------------------------
1A -> 8A = 0.703284
1B -> 8B = 0.692233
1B -> 9B = -0.139450
-------------------------------------------------------------
Excitation n. 14: 25.179734 eV f = 0.0000 <S**2> = 0.0000
-------------------------------------------------------------
1A -> 7A = -0.704936
1B -> 7B = 0.704936
-------------------------------------------------------------
Excitation n. 15: 25.740910 eV f = 0.0000 <S**2> = 0.0000
-------------------------------------------------------------
1A -> 8A = -0.450423
1A -> 9A = 0.544819
1B -> 8B = 0.506938
1B -> 9B = 0.492668
-------------------------------------------------------------
Excitation n. 16: 25.740910 eV f = 0.0000 <S**2> = 0.0000
-------------------------------------------------------------
1A -> 8A = 0.544819
1A -> 9A = 0.450423
1B -> 8B = -0.492668
1B -> 9B = 0.506938
-------------------------------------------------------------
Excitation n. 17: 33.284663 eV f = 0.0000 <S**2> = 2.0000
-------------------------------------------------------------
1A -> 11A = -0.701803
1B -> 11B = -0.701803
-------------------------------------------------------------
Excitation n. 18: 33.593652 eV f = 0.0000 <S**2> = 2.0000
-------------------------------------------------------------
1A -> 10A = 0.700375
1B -> 10B = 0.700375
-------------------------------------------------------------
Excitation n. 19: 34.492850 eV f = 0.0004 <S**2> = 0.0000
-------------------------------------------------------------
1A -> 10A = -0.705191
1B -> 10B = 0.705191
-------------------------------------------------------------
Excitation n. 20: 36.120190 eV f = 0.0000 <S**2> = 0.0000
-------------------------------------------------------------
1A -> 11A = 0.705045
1B -> 11B = -0.705045
Thomas-Reiche-Kuhn sum rule = 2.415429
-------------------------------------------------------------------------------
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 = -1.1112485406
-------------------------------------------------------------------------------
Total CPU time for G0W0 = 0.539 seconds
Total CPU time for QuAcK = 22.938 seconds
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