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sfBSE/output/H2/SF-BSE/h2_sf_bse_30.out

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H2 output
2021-01-19 14:09:55 +01:00
210 significant shell pairs computed in 0.000109 seconds
0
Computed Electron repulsion integrals Integrals in parallel in 3.498272 seconds
******************************************************************************************
* QuAcK QuAcK QuAcK *
* __ __ __ __ __ __ __ __ __ *
* <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ *
* ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / *
*|--------------------------------------------------------------------------------------|*
******************************************************************************************
----------------------
Number of atoms 2
----------------------
----------------------
Number of spin-up electron 2
Number of spin-down electron 0
Total number of electron 2
----------------------
----------------------
Number of core electron 0
Number of Rydberg electron 0
----------------------
------------------
Molecular geometry
------------------
Atom n. 1
Z = 1.0000000000
Atom coordinates: 0.0000000000 0.0000000000 0.0000000000
Atom n. 2
Z = 1.0000000000
Atom coordinates: 0.0000000000 0.0000000000 3.6849659446
------------------
Nuclear repulsion energy = 0.2713729286
------------------
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 = 1.169 seconds
Lowdin orthogonalization
************************************************
* Unrestricted Hartree-Fock calculation *
************************************************
----------------------------------------------------------
| # | E(UHF) | Ex(UHF) | Conv |
----------------------------------------------------------
| 1 | -0.9728311895 | -0.6572869175 | 1.000000 |
| 2 | -0.9862671979 | -0.6474171761 | 0.023686 |
| 3 | -0.9878843289 | -0.6432178758 | 0.008812 |
| 4 | -0.9880969738 | -0.6416065940 | 0.003340 |
| 5 | -0.9881274056 | -0.6409990346 | 0.001293 |
| 6 | -0.9881321207 | -0.6407702563 | 0.000512 |
| 7 | -0.9881329058 | -0.6406839655 | 0.000207 |
| 8 | -0.9881330447 | -0.6406513510 | 0.000085 |
| 9 | -0.9881330704 | -0.6406390004 | 0.000036 |
| 10 | -0.9881330754 | -0.6406343155 | 0.000015 |
| 11 | -0.9881330763 | -0.6406325357 | 0.000007 |
| 12 | -0.9881330765 | -0.6406318587 | 0.000003 |
| 13 | -0.9881330766 | -0.6406316010 | 0.000001 |
| 14 | -0.9881330766 | -0.6406315027 | 0.000001 |
| 15 | -0.9881330766 | -0.6406314652 | 0.000000 |
| 16 | -0.9881330766 | -0.6406314509 | 0.000000 |
| 17 | -0.9881330766 | -0.6406314454 | 0.000000 |
----------------------------------------------------------
-------------------------------------------------
Summary
-------------------------------------------------
One-electron energy: -1.5153409092 au
One-electron a energy: -1.5153409092 au
One-electron b energy: 0.0000000000 au
Kinetic energy: 1.0488292855 au
Kinetic a energy: 1.0488292855 au
Kinetic b energy: 0.0000000000 au
Potential energy: -2.5641701947 au
Potential a energy: -2.5641701947 au
Potential b energy: 0.0000000000 au
-------------------------------------------------
Two-electron energy: 0.2558349041 au
Two-electron aa energy: 0.2558349041 au
Two-electron ab energy: 0.0000000000 au
Two-electron bb energy: 0.0000000000 au
Hartree energy: 0.8964663496 au
Hartree aa energy: 0.8964663496 au
Hartree ab energy: 0.0000000000 au
Hartree bb energy: 0.0000000000 au
Exchange energy: -0.6406314454 au
Exchange a energy: -0.6406314454 au
Exchange b energy: 0.0000000000 au
-------------------------------------------------
Electronic energy: -1.2595060051 au
Nuclear repulsion: 0.2713729286 au
UHF energy: -0.9881330766 au
-------------------------------------------------
UHF HOMO a energy: -12.003174 eV
UHF LUMO a energy: 6.452472 eV
UHF HOMOa-LUMOa gap: 18.455646 eV
-------------------------------------------------
UHF HOMO b energy: 0.000000 eV
UHF LUMO b energy: 0.371775 eV
UHF HOMOb-LUMOb gap : 0.000000 eV
-------------------------------------------------
S (exact) : 3.000000
S : 3.000000
<S**2> (exact) : 2.000000
<S**2> : 2.000000
-------------------------------------------------
Dipole moment (Debye)
X Y Z Tot.
0.000000 0.000000 0.000001 0.000001
-------------------------------------------------
-----------------------------------------
UHF spin-up orbital coefficients
-----------------------------------------
1 2 3 4 5
1 -0.69296121 0.75908825 -0.09722909 0.03361662 0.00000000
2 0.00519318 -0.00161899 -0.16877742 0.19201136 0.00000000
3 0.01027038 0.00804806 1.87182511 -1.87681094 0.00000000
4 0.04623142 0.05720144 -1.23698137 2.00330208 0.00000000
5 0.00000000 0.00000000 0.00000000 0.00000000 -0.19772030
6 0.00000000 0.00000000 0.00000000 0.00000000 0.44352341
7 0.00255446 0.00001045 0.08251307 0.05270402 0.00000000
8 0.00000000 0.00000000 0.00000000 0.00000000 0.71237983
9 0.00000000 0.00000000 0.00000000 0.00000000 -1.59800049
10 -0.01296580 -0.00496736 -0.29247603 -0.19869584 0.00000000
11 0.00000000 0.00000000 0.00000000 0.00000000 -0.39566564
12 0.00000000 0.00000000 0.00000000 0.00000000 0.88755164
13 -0.00336571 -0.00737820 0.15043787 0.08431321 0.00000000
14 -0.00057291 0.00050432 -0.01828128 0.01535161 0.00000000
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
16 0.00000000 0.00000000 0.00000000 0.00000000 0.00011172
17 -0.00057291 0.00050432 -0.01828128 0.01535161 0.00000000
18 0.00000000 0.00000000 0.00000000 0.00000000 -0.00025062
19 -0.00043369 0.00041101 -0.01404886 0.01609476 0.00000000
20 0.00016768 0.00092884 -0.19176959 0.19446375 0.00000000
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
22 0.00000000 0.00000000 0.00000000 0.00000000 -0.00205649
23 0.00016768 0.00092884 -0.19176959 0.19446375 0.00000000
24 0.00000000 0.00000000 0.00000000 0.00000000 0.00461310
25 -0.00224623 -0.00014278 -0.21469131 0.19155726 0.00000000
26 0.00000000 0.00000000 0.00000000 0.00000000 -0.28864715
27 0.00000000 0.00000000 0.00000000 0.00000000 0.28956600
28 0.00213743 0.00044900 0.05546593 0.03666010 0.00000000
29 0.00000000 0.00000000 0.00000000 0.00000000 -0.12908693
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
31 0.00000000 0.00000000 0.00000000 0.00000000 -0.12816828
32 0.00000000 0.00000000 0.00000000 0.00000000 0.64748925
33 0.00213743 0.00044900 0.05546593 0.03666010 0.00000000
34 0.00000000 0.00000000 0.00000000 0.00000000 0.28750531
35 0.00431319 0.00091479 0.11591688 0.07771244 0.00000000
36 -0.69296169 -0.75908796 -0.09722931 -0.03361650 0.00000000
37 0.00519317 0.00161899 -0.16877782 -0.19201099 0.00000000
38 0.01027029 -0.00804826 1.87182899 1.87680689 0.00000000
39 0.04623165 -0.05720122 -1.23698558 -2.00329944 0.00000000
40 0.00000000 0.00000000 0.00000000 0.00000000 -0.19772029
41 0.00000000 0.00000000 0.00000000 0.00000000 0.44352339
42 -0.00255445 0.00001051 -0.08251298 0.05270416 0.00000000
43 0.00000000 0.00000000 0.00000000 0.00000000 0.71237980
44 0.00000000 0.00000000 0.00000000 0.00000000 -1.59800043
45 0.01296577 -0.00496758 0.29247567 -0.19869633 0.00000000
46 0.00000000 0.00000000 0.00000000 0.00000000 -0.39566562
47 0.00000000 0.00000000 0.00000000 0.00000000 0.88755159
48 0.00336579 -0.00737801 -0.15043774 0.08431346 0.00000000
49 -0.00057291 -0.00050432 -0.01828131 -0.01535157 0.00000000
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
51 0.00000000 0.00000000 0.00000000 0.00000000 -0.00011172
52 -0.00057291 -0.00050432 -0.01828131 -0.01535157 0.00000000
53 0.00000000 0.00000000 0.00000000 0.00000000 0.00025062
54 -0.00043369 -0.00041101 -0.01404890 -0.01609473 0.00000000
55 0.00016769 -0.00092882 -0.19176999 -0.19446333 0.00000000
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 0.00000000 0.00000000 0.00000000 0.00000000 0.00205649
58 0.00016769 -0.00092882 -0.19176999 -0.19446333 0.00000000
59 0.00000000 0.00000000 0.00000000 0.00000000 -0.00461309
60 -0.00224623 0.00014280 -0.21469170 -0.19155680 0.00000000
61 0.00000000 0.00000000 0.00000000 0.00000000 -0.28864713
62 0.00000000 0.00000000 0.00000000 0.00000000 0.28956598
63 -0.00213742 0.00044904 -0.05546587 0.03666019 0.00000000
64 0.00000000 0.00000000 0.00000000 0.00000000 -0.12908692
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
66 0.00000000 0.00000000 0.00000000 0.00000000 -0.12816828
67 0.00000000 0.00000000 0.00000000 0.00000000 0.64748922
68 -0.00213742 0.00044904 -0.05546587 0.03666019 0.00000000
69 0.00000000 0.00000000 0.00000000 0.00000000 0.28750530
70 -0.00431317 0.00091487 -0.11591674 0.07771263 0.00000000
6 7 8 9 10
1 0.00000000 -0.06795745 0.00000000 0.00000000 0.36846983
2 0.00000000 0.03864368 0.00000000 0.00000000 0.06582088
3 0.00000000 -0.46079433 0.00000000 0.00000000 -0.64064638
4 0.00000000 0.24860296 0.00000000 0.00000000 0.93723404
5 0.44352341 0.00000000 0.03619508 -0.53162057 0.00000000
6 0.19772030 0.00000000 0.53162057 0.03619508 0.00000000
7 0.00000000 0.43676497 0.00000000 0.00000000 0.67719038
8 -1.59800049 0.00000000 -0.13082865 1.92156493 0.00000000
9 -0.71237983 0.00000000 -1.92156493 -0.13082865 0.00000000
10 0.00000000 -1.55665785 0.00000000 0.00000000 -2.48469463
11 0.88755164 0.00000000 0.07850485 -1.15305147 0.00000000
12 0.39566564 0.00000000 1.15305147 0.07850485 0.00000000
13 0.00000000 0.89148145 0.00000000 0.00000000 1.77308765
14 0.00000000 0.00202850 0.00000000 0.00000000 0.00710807
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
16 -0.00025062 0.00000000 0.00011170 -0.00164059 0.00000000
17 0.00000000 0.00202850 0.00000000 0.00000000 0.00710807
18 -0.00011172 0.00000000 0.00164059 0.00011170 0.00000000
19 0.00000000 0.01030878 0.00000000 0.00000000 0.00292413
20 0.00000000 0.05576385 0.00000000 0.00000000 0.07004298
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
22 0.00461310 0.00000000 -0.00082041 0.01204985 0.00000000
23 0.00000000 0.05576385 0.00000000 0.00000000 0.07004298
24 0.00205649 0.00000000 -0.01204985 -0.00082041 0.00000000
25 0.00000000 0.00239086 0.00000000 0.00000000 0.09081557
26 0.64748925 0.00000000 0.05239690 -0.76958722 0.00000000
27 0.12908693 0.00000000 0.34416987 0.02343261 0.00000000
28 0.00000000 0.28436289 0.00000000 0.00000000 0.43062518
29 0.28956600 0.00000000 0.02343261 -0.34416987 0.00000000
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
31 0.28750531 0.00000000 0.02358146 -0.34635619 0.00000000
32 0.28864715 0.00000000 0.76958722 0.05239690 0.00000000
33 0.00000000 0.28436289 0.00000000 0.00000000 0.43062518
34 0.12816828 0.00000000 0.34635619 0.02358146 0.00000000
35 0.00000000 0.62339797 0.00000000 0.00000000 0.98535746
36 0.00000000 -0.06795756 0.00000000 0.00000000 -0.36846998
37 0.00000000 0.03864372 0.00000000 0.00000000 -0.06582097
38 0.00000000 -0.46079457 0.00000000 0.00000000 0.64064689
39 0.00000000 0.24860310 0.00000000 0.00000000 -0.93723411
40 0.44352339 0.00000000 -0.03619508 0.53162060 0.00000000
41 0.19772029 0.00000000 -0.53162060 -0.03619508 0.00000000
42 0.00000000 -0.43676499 0.00000000 0.00000000 0.67719037
43 -1.59800043 0.00000000 0.13082865 -1.92156505 0.00000000
44 -0.71237980 0.00000000 1.92156505 0.13082865 0.00000000
45 0.00000000 1.55665790 0.00000000 0.00000000 -2.48469463
46 0.88755159 0.00000000 -0.07850485 1.15305152 0.00000000
47 0.39566562 0.00000000 -1.15305152 -0.07850485 0.00000000
48 0.00000000 -0.89148146 0.00000000 0.00000000 1.77308766
49 0.00000000 0.00202850 0.00000000 0.00000000 -0.00710807
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
51 0.00025062 0.00000000 0.00011170 -0.00164059 0.00000000
52 0.00000000 0.00202850 0.00000000 0.00000000 -0.00710807
53 0.00011172 0.00000000 0.00164059 0.00011170 0.00000000
54 0.00000000 0.01030878 0.00000000 0.00000000 -0.00292414
55 0.00000000 0.05576388 0.00000000 0.00000000 -0.07004305
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 -0.00461309 0.00000000 -0.00082041 0.01204985 0.00000000
58 0.00000000 0.05576388 0.00000000 0.00000000 -0.07004305
59 -0.00205649 0.00000000 -0.01204985 -0.00082041 0.00000000
60 0.00000000 0.00239088 0.00000000 0.00000000 -0.09081565
61 0.64748922 0.00000000 -0.05239691 0.76958727 0.00000000
62 0.12908692 0.00000000 -0.34416989 -0.02343261 0.00000000
63 0.00000000 -0.28436290 0.00000000 0.00000000 0.43062518
64 0.28956598 0.00000000 -0.02343261 0.34416989 0.00000000
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
66 0.28750530 0.00000000 -0.02358146 0.34635621 0.00000000
67 0.28864713 0.00000000 -0.76958727 -0.05239691 0.00000000
68 0.00000000 -0.28436290 0.00000000 0.00000000 0.43062518
69 0.12816828 0.00000000 -0.34635621 -0.02358146 0.00000000
70 0.00000000 -0.62339799 0.00000000 0.00000000 0.98535746
11 12 13 14 15
1 2.08543027 1.95815200 -0.27589814 0.00000000 0.00000000
2 0.88622113 1.10159892 -0.07014438 0.00000000 0.00000000
3 -4.67283445 -5.21535166 0.74130174 0.00000000 0.00000000
4 0.36369915 0.64644496 -0.09191351 0.00000000 0.00000000
5 0.00000000 0.00000000 0.00000000 1.48866191 0.43361700
6 0.00000000 0.00000000 0.00000000 0.43361700 -1.48866191
7 0.05341308 -0.21415980 1.40342264 0.00000000 0.00000000
8 0.00000000 0.00000000 0.00000000 -5.64522690 -1.64434001
9 0.00000000 0.00000000 0.00000000 -1.64434001 5.64522690
10 -0.21461144 0.82307439 -5.22688152 0.00000000 0.00000000
11 0.00000000 0.00000000 0.00000000 1.00499920 0.29273587
12 0.00000000 0.00000000 0.00000000 0.29273587 -1.00499920
13 0.15351355 -0.60450459 0.99368478 0.00000000 0.00000000
14 0.04559191 0.03945190 -0.03733190 0.00000000 0.00000000
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
16 0.00000000 0.00000000 0.00000000 -0.01007078 -0.00293341
17 0.04559191 0.03945190 -0.03733190 0.00000000 0.00000000
18 0.00000000 0.00000000 0.00000000 -0.00293341 0.01007078
19 0.03589736 0.04371546 0.05256821 0.00000000 0.00000000
20 0.65751894 0.73830020 0.04365188 0.00000000 0.00000000
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
22 0.00000000 0.00000000 0.00000000 0.07597990 0.02213140
23 0.65751894 0.73830020 0.04365188 0.00000000 0.00000000
24 0.00000000 0.00000000 0.00000000 0.02213140 -0.07597990
25 0.71075379 0.72835335 -0.62866078 0.00000000 0.00000000
26 0.00000000 0.00000000 0.00000000 2.20635460 0.64266631
27 0.00000000 0.00000000 0.00000000 0.28740911 -0.98671177
28 0.02951312 -0.12875089 0.93798719 0.00000000 0.00000000
29 0.00000000 0.00000000 0.00000000 0.98671177 0.28740911
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
31 0.00000000 0.00000000 0.00000000 0.98085174 0.28570220
32 0.00000000 0.00000000 0.00000000 0.64266631 -2.20635460
33 0.02951312 -0.12875089 0.93798719 0.00000000 0.00000000
34 0.00000000 0.00000000 0.00000000 0.28570220 -0.98085174
35 0.08536569 -0.31777033 2.03104370 0.00000000 0.00000000
36 2.08543081 -1.95815132 -0.27589810 0.00000000 0.00000000
37 0.88622148 -1.10159865 -0.07014438 0.00000000 0.00000000
38 -4.67283607 5.21535023 0.74130168 0.00000000 0.00000000
39 0.36369930 -0.64644486 -0.09191348 0.00000000 0.00000000
40 0.00000000 0.00000000 0.00000000 1.48866189 0.43361699
41 0.00000000 0.00000000 0.00000000 0.43361699 -1.48866189
42 -0.05341295 -0.21415985 -1.40342269 0.00000000 0.00000000
43 0.00000000 0.00000000 0.00000000 -5.64522681 -1.64433998
44 0.00000000 0.00000000 0.00000000 -1.64433998 5.64522681
45 0.21461098 0.82307458 5.22688171 0.00000000 0.00000000
46 0.00000000 0.00000000 0.00000000 1.00499917 0.29273586
47 0.00000000 0.00000000 0.00000000 0.29273586 -1.00499917
48 -0.15351321 -0.60450467 -0.99368483 0.00000000 0.00000000
49 0.04559192 -0.03945189 -0.03733190 0.00000000 0.00000000
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
51 0.00000000 0.00000000 0.00000000 0.01007078 0.00293341
52 0.04559192 -0.03945189 -0.03733190 0.00000000 0.00000000
53 0.00000000 0.00000000 0.00000000 0.00293341 -0.01007078
54 0.03589737 -0.04371545 0.05256821 0.00000000 0.00000000
55 0.65751918 -0.73830001 0.04365189 0.00000000 0.00000000
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 0.00000000 0.00000000 0.00000000 -0.07597992 -0.02213141
58 0.65751918 -0.73830001 0.04365189 0.00000000 0.00000000
59 0.00000000 0.00000000 0.00000000 -0.02213141 0.07597992
60 0.71075402 -0.72835314 -0.62866075 0.00000000 0.00000000
61 0.00000000 0.00000000 0.00000000 2.20635457 0.64266630
62 0.00000000 0.00000000 0.00000000 0.28740911 -0.98671176
63 -0.02951305 -0.12875092 -0.93798723 0.00000000 0.00000000
64 0.00000000 0.00000000 0.00000000 0.98671176 0.28740911
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
66 0.00000000 0.00000000 0.00000000 0.98085172 0.28570220
67 0.00000000 0.00000000 0.00000000 0.64266630 -2.20635457
68 -0.02951305 -0.12875092 -0.93798723 0.00000000 0.00000000
69 0.00000000 0.00000000 0.00000000 0.28570220 -0.98085172
70 -0.08536551 -0.31777041 -2.03104378 0.00000000 0.00000000
16 17 18 19 20
1 0.00000000 0.00000000 0.00000000 0.00000000 -0.19622475
2 0.00000000 0.00000000 0.00000000 0.00000000 0.00039251
3 0.00000000 0.00000000 0.00000000 0.00000000 0.29138968
4 0.00000000 0.00000000 0.00000000 0.00000000 -0.56471604
5 -1.56720176 0.28738214 0.02082365 -0.33502754 0.00000000
6 -0.28738214 -1.56720176 0.33502754 0.02082365 0.00000000
7 0.00000000 0.00000000 0.00000000 0.00000000 -1.65832237
8 5.96639214 -1.09407389 -0.07740814 1.24540387 0.00000000
9 1.09407389 5.96639214 -1.24540387 -0.07740814 0.00000000
10 0.00000000 0.00000000 0.00000000 0.00000000 6.41274563
11 -1.23172103 0.22586410 0.01817349 -0.29238961 0.00000000
12 -0.22586410 -1.23172103 0.29238961 0.01817349 0.00000000
13 0.00000000 0.00000000 0.00000000 0.00000000 -1.80653135
14 0.00000000 0.00000000 0.00000000 0.00000000 -0.00635598
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
16 -0.01305292 0.00239355 0.00661545 -0.10643466 0.00000000
17 0.00000000 0.00000000 0.00000000 0.00000000 -0.00635598
18 -0.00239355 -0.01305292 0.10643466 0.00661545 0.00000000
19 0.00000000 0.00000000 0.00000000 0.00000000 0.00293808
20 0.00000000 0.00000000 0.00000000 0.00000000 -0.03031777
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
22 0.10236361 -0.01877070 -0.04533118 0.72932419 0.00000000
23 0.00000000 0.00000000 0.00000000 0.00000000 -0.03031777
24 0.01877070 0.10236361 -0.72932419 -0.04533118 0.00000000
25 0.00000000 0.00000000 0.00000000 0.00000000 -0.10607989
26 -2.30589093 0.42283762 0.03141278 -0.50539379 0.00000000
27 -0.18909873 -1.03122577 0.22601897 0.01404822 0.00000000
28 0.00000000 0.00000000 0.00000000 0.00000000 -1.07082881
29 -1.03122577 0.18909873 0.01404822 -0.22601897 0.00000000
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
31 -1.03926418 0.19057276 0.01277623 -0.20555422 0.00000000
32 -0.42283762 -2.30589093 0.50539379 0.03141278 0.00000000
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69 -0.19788292 0.00000000 0.00000000 0.00000000 0.00000000
70 0.00000000 3.60200761 -3.74103398 -0.03585183 -0.35854943
-----------------------------------------
UHF spin-down orbital coefficients
-----------------------------------------
1 2 3 4 5
1 0.50944274 0.53887748 -0.05620884 -0.11293539 0.00000000
2 0.00087197 0.03766191 -0.24557597 0.28320245 0.00000000
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67 0.49368787 0.00000000 0.00000000 0.00000000 0.00000000
68 0.00000000 1.54518373 1.78389316 -0.07081136 -0.22734536
69 0.21935943 0.00000000 0.00000000 0.00000000 0.00000000
70 0.00000000 3.57174968 3.66302770 -0.03565838 -0.35875058
---------------------------------------
UHF spin-up orbital energies
---------------------------------------
1
1 -0.56256259
2 -0.44110851
3 0.23712396
4 0.25978124
5 0.41177222
6 0.41177222
7 0.46501362
8 0.56559269
9 0.56559269
10 0.82393606
11 1.11738769
12 1.17678219
13 1.60315182
14 1.80904740
15 1.80904740
16 1.85707406
17 1.85707406
18 1.89304013
19 1.89304013
20 2.01354424
21 2.03115801
22 2.03115801
23 2.10291332
24 2.10291332
25 2.17621177
26 2.35646025
27 2.35646025
28 2.96473340
29 3.03037471
30 3.10912174
31 4.36376785
32 4.38712076
33 4.38712076
34 4.49910680
35 4.49910680
36 4.74574219
37 5.97848954
38 5.97848954
39 6.01967615
40 6.03892663
41 6.03892663
42 6.05488305
43 6.05488305
44 6.05689911
45 6.05689911
46 6.07082918
47 6.07082918
48 6.15841269
49 6.15841269
50 6.43563833
51 8.02604547
52 8.02604547
53 8.10013077
54 8.10013077
55 8.14862349
56 8.14862349
57 8.17057564
58 8.33367541
59 8.33367541
60 8.91025608
61 9.61055570
62 9.67478664
63 9.68195715
64 9.68195715
65 9.73887953
66 9.73887953
67 9.82711382
68 9.95017802
69 22.39305937
70 23.09447059
---------------------------------------
UHF spin-down orbital energies
---------------------------------------
1
1 0.01366249
2 0.10811770
3 0.32738969
4 0.38132258
5 0.48082444
6 0.48082444
7 0.56239568
8 0.63295221
9 0.63295221
10 0.88569742
11 1.22422921
12 1.26142069
13 1.65963967
14 1.88053350
15 1.88053350
16 1.92700857
17 1.92700857
18 1.94035581
19 1.94035581
20 2.07691908
21 2.07691908
22 2.08846948
23 2.14836454
24 2.14836454
25 2.23346897
26 2.40081670
27 2.40081670
28 3.00431449
29 3.10713945
30 3.18845461
31 4.41752039
32 4.43736661
33 4.43736661
34 4.54791017
35 4.54791017
36 4.78995035
37 6.01193952
38 6.01193952
39 6.05297231
40 6.07165900
41 6.07165900
42 6.08735903
43 6.08735903
44 6.08935217
45 6.08935217
46 6.10321507
47 6.10321507
48 6.19064053
49 6.19064053
50 6.47006480
51 8.07225747
52 8.07225747
53 8.14576004
54 8.14576004
55 8.19388160
56 8.19388160
57 8.21593114
58 8.37766120
59 8.37766120
60 8.95108647
61 9.67409516
62 9.72662875
63 9.72662875
64 9.73361892
65 9.78289793
66 9.78289793
67 9.87155005
68 9.99595512
69 22.40563670
70 23.10739961
Total CPU time for UHF = 1.403 seconds
AO to MO transformation... Please be patient
Total CPU time for AO to MO transformation = 15.015 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 | 0.693474 | 18.870388 |
| 2 | 0.721725 | 19.639125 |
| 3 | 0.828402 | 22.541974 |
| 4 | 0.842943 | 22.937657 |
| 5 | 0.875025 | 23.810650 |
| 6 | 0.875025 | 23.810650 |
| 7 | 0.949713 | 25.843000 |
| 8 | 0.990456 | 26.951671 |
| 9 | 0.990456 | 26.951671 |
| 10 | 1.069510 | 29.102862 |
| 11 | 1.069510 | 29.102862 |
| 12 | 1.069872 | 29.112695 |
| 13 | 1.157419 | 31.494969 |
| 14 | 1.157419 | 31.494969 |
| 15 | 1.303496 | 35.469937 |
| 16 | 1.410695 | 38.386977 |
| 17 | 1.598777 | 43.504939 |
| 18 | 1.638594 | 44.588411 |
| 19 | 1.736460 | 47.251493 |
| 20 | 1.778579 | 48.397600 |
-------------------------------------------------------------
*** Quasiparticle energies obtained by linearization ***
--------------------------------------------------------------------------------------------------------------------------------
Unrestricted one-shot G0W0 calculation (eV)
--------------------------------------------------------------------------------------------------------------------------------
| | e_HF | Sig_c | Z | e_QP |
| #| up dw | up dw | up dw | up dw |
--------------------------------------------------------------------------------------------------------------------------------
| 1| -15.308108 0.371775| 0.165291 -0.922676| 0.958821 0.978858| -15.149623 -0.531393|
| 2| -12.003174 2.942032| -0.004008 -0.741787| 0.964942 0.982609| -12.007041 2.213146|
| 3| 6.452472 8.908727| -0.154947 -0.854024| 0.994349 0.974007| 6.298400 8.076903|
| 4| 7.069008 10.376316| -0.137892 -1.159673| 0.994679 0.964082| 6.931849 9.258297|
| 5| 11.204893 13.083899| -0.346842 -0.638396| 0.988646 0.977806| 10.861989 12.459672|
| 6| 11.204893 13.083899| -0.346842 -0.638396| 0.988646 0.977806| 10.861989 12.459672|
| 7| 12.653665 15.303566| -0.451798 -0.838049| 0.985745 0.970290| 12.208307 14.490416|
| 8| 15.390561 17.223507| -0.362290 -0.681739| 0.988215 0.969983| 15.032541 16.562232|
| 9| 15.390561 17.223507| -0.362290 -0.681739| 0.988215 0.969983| 15.032541 16.562232|
| 10| 22.420442 24.101054| -0.508388 -0.733117| 0.976542 0.803744| 21.923980 23.511816|
| 11| 30.405668 33.312974| -0.549581 -1.329714| 0.484230 0.715710| 30.139544 32.361285|
| 12| 32.021875 34.325005| -1.123800 -0.953795| 0.412190 0.338329| 31.558656 34.002308|
| 13| 43.623983 45.161096| -0.322928 0.249640| 0.716909 0.370578| 43.392473 45.253607|
| 14| 49.226687 51.171923| -0.802971 -0.984143| 0.941704 0.923982| 48.470526 50.262592|
| 15| 49.226687 51.171923| -0.802971 -0.984143| 0.941704 0.923982| 48.470526 50.262592|
| 16| 50.533559 52.436574| -1.330857 -1.672225| 0.446931 0.367489| 49.938758 51.822050|
| 17| 50.533559 52.436574| -1.330857 -1.672225| 0.446931 0.367489| 49.938758 51.822050|
| 18| 51.512246 52.799771| -0.499495 -0.494283| 0.826036 0.839709| 51.099645 52.384717|
| 19| 51.512246 52.799771| -0.499495 -0.494283| 0.826036 0.839709| 51.099645 52.384717|
| 20| 54.791330 56.515847| -1.636784 -0.615824| 0.588744 0.941364| 53.827683 55.936133|
| 21| 55.270625 56.515847| -0.520105 -0.615824| 0.947007 0.941364| 54.778082 55.936133|
| 22| 55.270625 56.830149| -0.520105 -1.529839| 0.947007 0.426614| 54.778082 56.177499|
| 23| 57.223186 58.459977| -0.609730 -0.716065| 0.948419 0.942392| 56.644906 57.785163|
| 24| 57.223186 58.459977| -0.609730 -0.716065| 0.948419 0.942392| 56.644906 57.785163|
| 25| 59.217739 60.775786| -1.488571 -0.813706| 0.315485 0.572798| 58.748117 60.309697|
| 26| 64.122549 65.329550| -0.917739 -0.803282| 0.882866 0.699088| 63.312309 64.767986|
| 27| 64.122549 65.329550| -0.917739 -0.803282| 0.882866 0.699088| 63.312309 64.767986|
| 28| 80.674505 81.751561| -3.628719 0.724131| 0.096514 0.070487| 80.324282 81.802603|
| 29| 82.460696 84.549571| 2.936120 2.011023| 0.112255 0.243150| 82.790289 85.038551|
| 30| 84.603512 86.762269| -0.539045 1.517498| 0.239382 0.109048| 84.474474 86.927750|
| 31| 118.744171 120.206853| -0.639054 0.452665| 0.332091 0.133344| 118.531947 120.267213|
| 32| 119.379637 120.746896| -0.567035 -0.639886| 0.794659 0.635789| 118.929037 120.340063|
| 33| 119.379637 120.746896| -0.567035 -0.639886| 0.794659 0.635789| 118.929037 120.340063|
| 34| 122.426932 123.754939| -0.697001 -0.804477| 0.812744 0.707045| 121.860448 123.186138|
| 35| 122.426932 123.754939| -0.697001 -0.804477| 0.812744 0.707045| 121.860448 123.186138|
| 36| 129.138223 130.341188| -1.054674 -1.130981| 0.696422 0.716661| 128.403725 129.530659|
| 37| 162.682987 163.593207| -0.598476 -0.625878| 0.946580 0.943033| 162.116481 163.002983|
| 38| 162.682987 163.593207| -0.598476 -0.625878| 0.946580 0.943033| 162.116481 163.002983|
| 39| 163.803731 164.709766| -0.352209 -0.429390| 0.815878 0.892529| 163.516372 164.326523|
| 40| 164.327564 165.218257| -0.766259 -0.804640| 0.958292 0.956004| 163.593264 164.449018|
| 41| 164.327564 165.218257| -0.766259 -0.804640| 0.958292 0.956004| 163.593264 164.449018|
| 42| 164.761760 165.645476| -0.793376 -0.833850| 0.959491 0.957204| 164.000523 164.847312|
| 43| 164.761760 165.645476| -0.793376 -0.833850| 0.959491 0.957204| 164.000523 164.847312|
| 44| 164.816620 165.699712| -0.794668 -0.835172| 0.959328 0.957032| 164.054273 164.900427|
| 45| 164.816620 165.699712| -0.794668 -0.835172| 0.959328 0.957032| 164.054273 164.900427|
| 46| 165.195676 166.076941| -0.803876 -0.843255| 0.956198 0.953765| 164.427012 165.272674|
| 47| 165.195676 166.076941| -0.803876 -0.843255| 0.956198 0.953765| 164.427012 165.272674|
| 48| 167.578945 168.455909| -0.899011 -0.916595| 0.846440 0.925722| 166.817986 167.607397|
| 49| 167.578945 168.455909| -0.899011 -0.916595| 0.846440 0.925722| 166.817986 167.607397|
| 50| 175.122639 176.059431| -0.321850 -2.191922| 0.312237 0.230469| 175.022145 175.554261|
| 51| 218.399821 219.657314| -1.796702 -1.922679| 0.726929 0.769269| 217.093747 218.178257|
| 52| 218.399821 219.657314| -1.796702 -1.922679| 0.726929 0.769269| 217.093747 218.178257|
| 53| 220.415785 221.657421| -2.240903 -2.396113| 0.794438 0.689031| 218.635528 220.006424|
| 54| 220.415785 221.657421| -2.240903 -2.396113| 0.794438 0.689031| 218.635528 220.006424|
| 55| 221.735339 222.966875| -2.235897 -2.357190| 0.809395 0.810209| 219.925616 221.057059|
| 56| 221.735339 222.966875| -2.235897 -2.357190| 0.809395 0.810209| 219.925616 221.057059|
| 57| 222.332688 223.566874| -2.549453 -2.865208| 0.511203 0.420107| 221.029399 222.363179|
| 58| 226.770859 227.967773| -2.006932 -2.640170| 0.229080 0.245067| 226.311112 227.320755|
| 59| 226.770859 227.967773| -2.006932 -2.640170| 0.229080 0.245067| 226.311112 227.320755|
| 60| 242.460418 243.571469| -1.814773 -2.006498| 0.267646 0.185989| 241.974701 243.198282|
| 61| 261.516541 263.245538| -2.093545 -2.603183| 0.312028 0.578731| 260.863297 261.738995|
| 62| 263.264354 264.675050| -2.653783 -1.892429| 0.776337 0.663823| 261.204124 263.418812|
| 63| 263.459473 264.675050| -1.756167 -1.892429| 0.808711 0.663823| 262.039241 263.418812|
| 64| 263.459473 264.865262| -1.756167 -2.819068| 0.808711 0.581103| 262.039241 263.227094|
| 65| 265.008410 266.206212| -1.730870 -1.806231| 0.884766 0.869401| 263.476995 264.635874|
| 66| 265.008410 266.206212| -1.730870 -1.806231| 0.884766 0.869401| 263.476995 264.635874|
| 67| 267.409388 268.618559| -1.811523 -1.951638| 0.819392 0.704353| 265.925040 267.243917|
| 68| 270.758135 272.003794| -1.186075 -1.055084| 0.194657 0.131553| 270.527257 271.864994|
| 69| 609.346183 609.688429| -0.849472 -0.852384| 0.972931 0.972732| 608.519705 608.859288|
| 70| 628.432554 628.784371| 2.230597 2.106216| 0.059143 0.062358| 628.564478 628.915710|
--------------------------------------------------------------------------------------------------------------------------------
UG0W0 HOMO energy: 0.000000 eV
UG0W0 LUMO energy: -0.531393 eV
UG0W0 HOMO-LUMO gap : -0.531393 eV
--------------------------------------------------------------------------------------------------------------------------------
RPA@UG0W0 total energy : -1.017321 au
RPA@UG0W0 correlation energy: -0.029188 au
GM@UG0W0 total energy : -1.043895 au
GM@UG0W0 correlation energy: -0.055762 au
--------------------------------------------------------------------------------------------------------------------------------
-------------------------------------------------------------
BSE@UGW calculation: spin-flip manifold
-------------------------------------------------------------
| State | Excitation energy (au) | Excitation energy (eV) |
-------------------------------------------------------------
| 1 | -0.011315 | -0.307903 |
| 2 | 0.024963 | 0.679290 |
| 3 | 0.287632 | 7.826877 |
| 4 | 0.331164 | 9.011427 |
| 5 | 0.426163 | 11.596481 |
| 6 | 0.443063 | 12.056360 |
| 7 | 0.540107 | 14.697065 |
| 8 | 0.540107 | 14.697065 |
| 9 | 0.601580 | 16.369827 |
| 10 | 0.601580 | 16.369827 |
| 11 | 0.604262 | 16.442816 |
| 12 | 0.617291 | 16.797340 |
| 13 | 0.642281 | 17.477355 |
| 14 | 0.722621 | 19.663525 |
| 15 | 0.794962 | 21.632027 |
| 16 | 0.794962 | 21.632027 |
| 17 | 0.865671 | 23.556118 |
| 18 | 0.865671 | 23.556118 |
| 19 | 1.001123 | 27.241951 |
| 20 | 1.102518 | 30.001039 |
-------------------------------------------------------------
-------------------------------------------------------------
Excitation n. 1: -0.307903 eV f = 0.0000 <S**2> = 0.0093
-------------------------------------------------------------
1A -> 2B = 0.360259
1A -> 4B = -0.230442
2A -> 1B = -0.858082
2A -> 3B = -0.266258
-------------------------------------------------------------
Excitation n. 2: 0.679290 eV f = 0.0000 <S**2> = 1.9964
-------------------------------------------------------------
1A -> 1B = -0.671377
1A -> 3B = -0.239855
2A -> 2B = 0.607987
2A -> 4B = -0.333435
-------------------------------------------------------------
Excitation n. 3: 7.826877 eV f = 0.0000 <S**2> = 0.1577
-------------------------------------------------------------
1A -> 1B = 0.664020
1A -> 3B = 0.122677
1A -> 7B = -0.130469
2A -> 2B = 0.719238
-------------------------------------------------------------
Excitation n. 4: 9.011427 eV f = 0.0000 <S**2> = 0.2042
-------------------------------------------------------------
1A -> 2B = 0.779382
1A -> 4B = -0.299567
2A -> 1B = 0.481753
2A -> 3B = -0.178016
2A -> 7B = -0.183598
-------------------------------------------------------------
Excitation n. 5: 11.596481 eV f = 0.0000 <S**2> = 0.9408
-------------------------------------------------------------
1A -> 2B = -0.386367
1A -> 4B = -0.266030
2A -> 1B = 0.175639
2A -> 3B = -0.849517
2A -> 7B = 0.117322
-------------------------------------------------------------
Excitation n. 6: 12.056360 eV f = 0.0000 <S**2> = 0.9732
-------------------------------------------------------------
1A -> 1B = -0.300269
1A -> 3B = 0.470424
2A -> 2B = 0.292613
2A -> 4B = 0.762778
-------------------------------------------------------------
Excitation n. 7: 14.697065 eV f = 0.0000 <S**2> = 1.0000
-------------------------------------------------------------
1A -> 8B = 0.249621
1A -> 9B = 0.169449
2A -> 5B = 0.866214
2A -> 6B = 0.393486
-------------------------------------------------------------
Excitation n. 8: 14.697065 eV f = 0.0000 <S**2> = 1.0000
-------------------------------------------------------------
1A -> 8B = 0.169449
1A -> 9B = -0.249621
2A -> 5B = 0.393486
2A -> 6B = -0.866214
-------------------------------------------------------------
Excitation n. 9: 16.369827 eV f = 0.0000 <S**2> = 1.0000
-------------------------------------------------------------
1A -> 5B = 0.665931
1A -> 6B = -0.423011
2A -> 8B = 0.563000
2A -> 9B = -0.235338
-------------------------------------------------------------
Excitation n. 10: 16.369827 eV f = 0.0000 <S**2> = 1.0000
-------------------------------------------------------------
1A -> 5B = 0.423011
1A -> 6B = 0.665931
2A -> 8B = 0.235338
2A -> 9B = 0.563000
-------------------------------------------------------------
Excitation n. 11: 16.442816 eV f = 0.0000 <S**2> = 0.9433
-------------------------------------------------------------
1A -> 1B = -0.131314
1A -> 3B = 0.816191
1A -> 7B = -0.183041
2A -> 2B = -0.119123
2A -> 4B = -0.514880
-------------------------------------------------------------
Excitation n. 12: 16.797340 eV f = 0.0000 <S**2> = 0.9991
-------------------------------------------------------------
1A -> 2B = -0.325952
1A -> 4B = -0.482764
1A -> 10B = -0.105524
2A -> 3B = 0.190484
2A -> 7B = -0.777249
-------------------------------------------------------------
Excitation n. 13: 17.477355 eV f = 0.0000 <S**2> = 0.8614
-------------------------------------------------------------
1A -> 4B = 0.726260
1A -> 10B = -0.159859
2A -> 3B = -0.360689
2A -> 7B = -0.554302
-------------------------------------------------------------
Excitation n. 14: 19.663525 eV f = 0.0000 <S**2> = 0.9426
-------------------------------------------------------------
1A -> 3B = 0.168753
1A -> 7B = 0.919360
2A -> 2B = 0.112949
2A -> 4B = -0.116035
2A -> 10B = 0.304718
-------------------------------------------------------------
Excitation n. 15: 21.632027 eV f = 0.0000 <S**2> = 1.0000
-------------------------------------------------------------
1A -> 5B = 0.479161
1A -> 6B = -0.381328
2A -> 8B = -0.691987
2A -> 9B = 0.380021
-------------------------------------------------------------
Excitation n. 16: 21.632027 eV f = 0.0000 <S**2> = 1.0000
-------------------------------------------------------------
1A -> 5B = -0.381328
1A -> 6B = -0.479161
2A -> 8B = 0.380021
2A -> 9B = 0.691987
-------------------------------------------------------------
Excitation n. 17: 23.556118 eV f = 0.0000 <S**2> = 1.0000
-------------------------------------------------------------
1A -> 8B = -0.476623
1A -> 9B = -0.822388
2A -> 5B = 0.195129
2A -> 6B = 0.233919
-------------------------------------------------------------
Excitation n. 18: 23.556118 eV f = 0.0000 <S**2> = 1.0000
-------------------------------------------------------------
1A -> 8B = -0.822388
1A -> 9B = 0.476623
2A -> 5B = 0.233919
2A -> 6B = -0.195129
-------------------------------------------------------------
Excitation n. 19: 27.241951 eV f = 0.0000 <S**2> = 0.9993
-------------------------------------------------------------
1A -> 7B = -0.298266
1A -> 11B = 0.122606
2A -> 10B = 0.938290
-------------------------------------------------------------
Excitation n. 20: 30.001039 eV f = 0.0000 <S**2> = 0.9989
-------------------------------------------------------------
1A -> 4B = -0.116559
1A -> 10B = -0.943864
2A -> 7B = 0.163470
2A -> 11B = -0.240740
Thomas-Reiche-Kuhn sum rule = 0.000000
-------------------------------------------------------------------------------
Tr@BSE@UG0W0 correlation energy (spin-conserved) = 0.0000000000
Tr@BSE@UG0W0 correlation energy (spin-flip) = -0.0000000000
Tr@BSE@UG0W0 correlation energy = -0.0000000000
Tr@BSE@UG0W0 total energy = -0.9881330766
-------------------------------------------------------------------------------
Total CPU time for G0W0 = 0.503 seconds
Total CPU time for QuAcK = 18.092 seconds
Reference in New Issue Copy Permalink