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sfBSE/output/H2/BSE/h2_bse_58.out

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BSE output H2
2021-01-18 09:35:59 +01:00
210 significant shell pairs computed in 0.000101 seconds
0
Computed Electron repulsion integrals Integrals in parallel in 3.256686 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 6.3305825203
------------------
Nuclear repulsion energy = 0.1579633465
------------------
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 = 0.902 seconds
Lowdin orthogonalization
************************************************
* Unrestricted Hartree-Fock calculation *
************************************************
----------------------------------------------------------
| # | E(UHF) | Ex(UHF) | Conv |
----------------------------------------------------------
| 1 | -0.7978985644 | -0.3951285986 | 1.000000 |
| 2 | -0.8681431644 | -0.4109306846 | 0.085378 |
| 3 | -0.9594772767 | -0.5219470634 | 0.071663 |
| 4 | -0.9938884725 | -0.5872768770 | 0.027274 |
| 5 | -0.9991459951 | -0.6104313287 | 0.008823 |
| 6 | -0.9998301842 | -0.6190947949 | 0.003611 |
| 7 | -0.9999225091 | -0.6225082299 | 0.001474 |
| 8 | -0.9999356581 | -0.6238717160 | 0.000596 |
| 9 | -0.9999376065 | -0.6244169907 | 0.000240 |
| 10 | -0.9999379024 | -0.6246346808 | 0.000096 |
| 11 | -0.9999379480 | -0.6247214176 | 0.000038 |
| 12 | -0.9999379550 | -0.6247559194 | 0.000015 |
| 13 | -0.9999379561 | -0.6247696257 | 0.000006 |
| 14 | -0.9999379563 | -0.6247750653 | 0.000002 |
| 15 | -0.9999379563 | -0.6247772226 | 0.000001 |
| 16 | -0.9999379563 | -0.6247780777 | 0.000000 |
| 17 | -0.9999379563 | -0.6247784165 | 0.000000 |
| 18 | -0.9999379563 | -0.6247785507 | 0.000000 |
----------------------------------------------------------
-------------------------------------------------
Summary
-------------------------------------------------
One-electron energy: -1.3159363693 au
One-electron a energy: -0.6579681847 au
One-electron b energy: -0.6579681847 au
Kinetic energy: 0.9993958567 au
Kinetic a energy: 0.4996979283 au
Kinetic b energy: 0.4996979283 au
Potential energy: -2.3153322260 au
Potential a energy: -1.1576661130 au
Potential b energy: -1.1576661130 au
-------------------------------------------------
Two-electron energy: 0.1580350665 au
Two-electron aa energy: -0.0000000000 au
Two-electron ab energy: 0.1580350665 au
Two-electron bb energy: -0.0000000000 au
Hartree energy: 0.7828136172 au
Hartree aa energy: 0.3123892753 au
Hartree ab energy: 0.1580350665 au
Hartree bb energy: 0.3123892753 au
Exchange energy: -0.6247785507 au
Exchange a energy: -0.3123892753 au
Exchange b energy: -0.3123892753 au
-------------------------------------------------
Electronic energy: -1.1579013028 au
Nuclear repulsion: 0.1579633465 au
UHF energy: -0.9999379563 au
-------------------------------------------------
UHF HOMO a energy: -13.603873 eV
UHF LUMO a energy: 1.268987 eV
UHF HOMOa-LUMOa gap: 14.872860 eV
-------------------------------------------------
UHF HOMO b energy: -13.603873 eV
UHF LUMO b energy: 1.268987 eV
UHF HOMOb-LUMOb gap : 14.872860 eV
-------------------------------------------------
S (exact) : 1.000000
S : 2.234423
<S**2> (exact) : 0.000000
<S**2> : 0.998162
-------------------------------------------------
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 -1.01068253 0.05724071 0.06143802 0.04898489 0.07920192
2 0.00495463 -0.00419277 0.23760837 0.04960229 0.01301904
3 0.00769268 0.09596864 -2.56386964 -0.38622867 -0.25595694
4 0.00262738 -0.04315629 2.00868653 0.36421055 0.08331653
5 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
6 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
7 -0.00001990 -0.01260266 -0.01719615 -0.13949584 -0.62945207
8 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
9 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
10 0.00006980 0.04347823 0.06183398 0.50021594 2.27601980
11 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
12 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
13 -0.00004447 -0.03273961 -0.03132317 -0.30459383 -1.22538165
14 -0.00072126 -0.00115804 0.02345379 0.00258217 0.00311002
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
16 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
17 -0.00072126 -0.00115804 0.02345379 0.00258217 0.00311002
18 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
19 -0.00072016 -0.00136359 0.02347454 0.00219686 0.00564219
20 -0.00094931 -0.01089965 0.27056130 0.03851619 0.03845110
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
22 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
23 -0.00094931 -0.01089965 0.27056130 0.03851619 0.03845110
24 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
25 -0.00095617 -0.01100523 0.27026380 0.03803067 0.02829722
26 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
27 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
28 -0.00001256 -0.00803633 -0.01129179 -0.09044036 -0.41055897
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 -0.00001256 -0.00803633 -0.01129179 -0.09044036 -0.41055897
34 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
35 -0.00002911 -0.01785003 -0.02522237 -0.20178081 -0.91901298
36 -0.00655653 -0.72320914 -0.10474258 0.05939506 0.10344318
37 0.00036021 -0.01967867 -0.00320249 -0.35239764 0.10508908
38 0.00371604 0.77061217 0.02247675 2.87981510 -1.00532050
39 -0.00039996 -0.86763586 -0.16721891 -1.79245278 0.60205259
40 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
41 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
42 0.00012766 -0.00112889 -0.03428526 0.02368443 0.49964225
43 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
44 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
45 -0.00016155 0.00411719 0.12291070 -0.08677984 -1.82089358
46 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
47 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
48 0.00010360 -0.00103852 -0.08148780 0.03202115 0.87942561
49 -0.00003703 -0.00879522 0.00036619 -0.02429176 0.00856322
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
51 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
52 -0.00003703 -0.00879522 0.00036619 -0.02429176 0.00856322
53 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
54 -0.00006096 -0.00880242 0.00111697 -0.02356848 0.01234546
55 -0.00027208 -0.07793743 0.00234046 -0.31060004 0.11942347
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
58 -0.00027208 -0.07793743 0.00234046 -0.31060004 0.11942347
59 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
60 -0.00025625 -0.07792748 0.00079477 -0.31327865 0.10352559
61 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
62 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
63 0.00005622 -0.00076980 -0.02209509 0.01563912 0.32740368
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 0.00005622 -0.00076980 -0.02209509 0.01563912 0.32740368
69 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
70 0.00014826 -0.00172336 -0.04887763 0.03527999 0.73332390
6 7 8 9 10
1 0.00000000 0.00000000 0.00000000 0.00000000 0.00151471
2 0.00000000 0.00000000 0.00000000 0.00000000 0.03986902
3 0.00000000 0.00000000 0.00000000 0.00000000 -0.48627535
4 0.00000000 0.00000000 0.00000000 0.00000000 0.48299595
5 -0.25476461 -0.68084945 0.01763940 -0.07453003 0.00000000
6 -0.68084945 0.25476461 -0.07453003 -0.01763940 0.00000000
7 0.00000000 0.00000000 0.00000000 0.00000000 0.31114602
8 0.91967616 2.45780216 -0.06346690 0.26816047 0.00000000
9 2.45780216 -0.91967616 0.26816047 0.06346690 0.00000000
10 0.00000000 0.00000000 0.00000000 0.00000000 -1.11623641
11 -0.52081787 -1.39186744 0.04215260 -0.17810325 0.00000000
12 -1.39186744 0.52081787 -0.17810325 -0.04215260 0.00000000
13 0.00000000 0.00000000 0.00000000 0.00000000 0.80526052
14 0.00000000 0.00000000 0.00000000 0.00000000 0.00213597
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
16 0.00002327 0.00006218 0.00012532 -0.00052951 0.00000000
17 0.00000000 0.00000000 0.00000000 0.00000000 0.00213597
18 0.00006218 -0.00002327 -0.00052951 -0.00012532 0.00000000
19 0.00000000 0.00000000 0.00000000 0.00000000 0.00739257
20 0.00000000 0.00000000 0.00000000 0.00000000 0.05465070
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
22 -0.00009832 -0.00026277 -0.00054122 0.00228677 0.00000000
23 0.00000000 0.00000000 0.00000000 0.00000000 0.05465070
24 -0.00026277 0.00009832 0.00228677 0.00054122 0.00000000
25 0.00000000 0.00000000 0.00000000 0.00000000 0.03040117
26 -0.37080097 -0.99095255 0.02540335 -0.10733429 0.00000000
27 -0.44316745 0.16582724 -0.04800135 -0.01136072 0.00000000
28 0.00000000 0.00000000 0.00000000 0.00000000 0.19980819
29 -0.16582724 -0.44316745 0.01136072 -0.04800135 0.00000000
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
31 -0.16583463 -0.44318721 0.01132301 -0.04784201 0.00000000
32 -0.99095255 0.37080097 -0.10733429 -0.02540335 0.00000000
33 0.00000000 0.00000000 0.00000000 0.00000000 0.19980819
34 -0.44318721 0.16583463 -0.04784201 -0.01132301 0.00000000
35 0.00000000 0.00000000 0.00000000 0.00000000 0.44535390
36 0.00000000 0.00000000 0.00000000 0.00000000 0.00467563
37 0.00000000 0.00000000 0.00000000 0.00000000 -0.06541954
38 0.00000000 0.00000000 0.00000000 0.00000000 0.55966946
39 0.00000000 0.00000000 0.00000000 0.00000000 -0.48196449
40 -0.03994871 -0.10676152 -0.18136068 0.76628551 0.00000000
41 -0.10676152 0.03994871 0.76628551 0.18136068 0.00000000
42 0.00000000 0.00000000 0.00000000 0.00000000 0.59632435
43 0.14550449 0.38885562 0.66056607 -2.79102513 0.00000000
44 0.38885562 -0.14550449 -2.79102513 -0.66056607 0.00000000
45 0.00000000 0.00000000 0.00000000 0.00000000 -2.17121821
46 -0.07034437 -0.18799286 -0.35407633 1.49604407 0.00000000
47 -0.18799286 0.07034437 1.49604407 0.35407633 0.00000000
48 0.00000000 0.00000000 0.00000000 0.00000000 1.27475374
49 0.00000000 0.00000000 0.00000000 0.00000000 -0.00255475
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
51 -0.00017233 -0.00046054 0.00001417 -0.00005987 0.00000000
52 0.00000000 0.00000000 0.00000000 0.00000000 -0.00255475
53 -0.00046054 0.00017233 -0.00005987 -0.00001417 0.00000000
54 0.00000000 0.00000000 0.00000000 0.00000000 -0.00611165
55 0.00000000 0.00000000 0.00000000 0.00000000 -0.05902855
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 0.00071492 0.00191060 -0.00006002 0.00025359 0.00000000
58 0.00000000 0.00000000 0.00000000 0.00000000 -0.05902855
59 0.00191060 -0.00071492 0.00025359 0.00006002 0.00000000
60 0.00000000 0.00000000 0.00000000 0.00000000 -0.04294122
61 -0.05862452 -0.15667196 -0.26452722 1.11768097 0.00000000
62 -0.07006583 0.02621768 0.49984213 0.11830017 0.00000000
63 0.00000000 0.00000000 0.00000000 0.00000000 0.38710658
64 -0.02621768 -0.07006583 -0.11830017 0.49984213 0.00000000
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
66 -0.02626977 -0.07020505 -0.11829621 0.49982537 0.00000000
67 -0.15667196 0.05862452 1.11768097 0.26452722 0.00000000
68 0.00000000 0.00000000 0.00000000 0.00000000 0.38710658
69 -0.07020505 0.02626977 0.49982537 0.11829621 0.00000000
70 0.00000000 0.00000000 0.00000000 0.00000000 0.86469789
11 12 13 14 15
1 -2.91504454 -0.10987782 -0.02796599 0.00000000 0.00000000
2 -1.32019653 -0.11039375 0.04549537 0.00000000 0.00000000
3 6.85271397 0.38560518 0.01897593 0.00000000 0.00000000
4 -0.76679877 -0.17813842 -0.01068909 0.00000000 0.00000000
5 0.00000000 0.00000000 0.00000000 -0.26272474 -2.20180531
6 0.00000000 0.00000000 0.00000000 2.20180531 -0.26272474
7 0.03601652 -0.08163158 1.80543096 0.00000000 0.00000000
8 0.00000000 0.00000000 0.00000000 0.99753122 8.35996473
9 0.00000000 0.00000000 0.00000000 -8.35996473 0.99753122
10 -0.13538738 0.29843237 -6.84454292 0.00000000 0.00000000
11 0.00000000 0.00000000 0.00000000 -0.19016012 -1.59366633
12 0.00000000 0.00000000 0.00000000 1.59366633 -0.19016012
13 -0.00956468 -0.12981890 1.26719442 0.00000000 0.00000000
14 -0.06063624 0.00008890 0.00105371 0.00000000 0.00000000
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
16 0.00000000 0.00000000 0.00000000 0.00006696 0.00056115
17 -0.06063624 0.00008890 0.00105371 0.00000000 0.00000000
18 0.00000000 0.00000000 0.00000000 -0.00056115 0.00006696
19 -0.06244600 -0.00081334 -0.01134502 0.00000000 0.00000000
20 -0.98212882 -0.04754676 -0.03653323 0.00000000 0.00000000
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
22 0.00000000 0.00000000 0.00000000 -0.00043106 -0.00361260
23 -0.98212882 -0.04754676 -0.03653323 0.00000000 0.00000000
24 0.00000000 0.00000000 0.00000000 0.00361260 -0.00043106
25 -0.97294883 -0.03821048 0.04128746 0.00000000 0.00000000
26 0.00000000 0.00000000 0.00000000 -0.38828656 -3.25409558
27 0.00000000 0.00000000 0.00000000 1.45527578 -0.17364703
28 0.02464507 -0.05358836 1.19454537 0.00000000 0.00000000
29 0.00000000 0.00000000 0.00000000 -0.17364703 -1.45527578
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
31 0.00000000 0.00000000 0.00000000 -0.17365308 -1.45532647
32 0.00000000 0.00000000 0.00000000 3.25409558 -0.38828656
33 0.02464507 -0.05358836 1.19454537 0.00000000 0.00000000
34 0.00000000 0.00000000 0.00000000 1.45532647 -0.17365308
35 0.05550949 -0.12063162 2.67252594 0.00000000 0.00000000
36 -0.24491975 2.99972552 -0.05457187 0.00000000 0.00000000
37 -0.04749375 1.29866395 0.02074322 0.00000000 0.00000000
38 0.42322245 -6.75629012 0.15834727 0.00000000 0.00000000
39 0.10659963 0.64574186 -0.09563119 0.00000000 0.00000000
40 0.00000000 0.00000000 0.00000000 -0.04785084 -0.40102135
41 0.00000000 0.00000000 0.00000000 0.40102135 -0.04785084
42 -0.09366721 0.02448837 -1.28074096 0.00000000 0.00000000
43 0.00000000 0.00000000 0.00000000 0.18013656 1.50966230
44 0.00000000 0.00000000 0.00000000 -1.50966230 0.18013656
45 0.34299940 -0.09157663 4.81808882 0.00000000 0.00000000
46 0.00000000 0.00000000 0.00000000 -0.03147225 -0.26375804
47 0.00000000 0.00000000 0.00000000 0.26375804 -0.03147225
48 -0.14643322 -0.02460581 -0.80371646 0.00000000 0.00000000
49 -0.00723550 0.06265673 0.00307136 0.00000000 0.00000000
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
51 0.00000000 0.00000000 0.00000000 -0.00034343 -0.00287819
52 -0.00723550 0.06265673 0.00307136 0.00000000 0.00000000
53 0.00000000 0.00000000 0.00000000 0.00287819 -0.00034343
54 -0.00690894 0.06450604 -0.01742527 0.00000000 0.00000000
55 -0.07170005 1.01121286 -0.06666964 0.00000000 0.00000000
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 0.00000000 0.00000000 0.00000000 0.00211483 0.01772368
58 -0.07170005 1.01121286 -0.06666964 0.00000000 0.00000000
59 0.00000000 0.00000000 0.00000000 -0.01772368 0.00211483
60 -0.07720827 1.00139186 0.05805533 0.00000000 0.00000000
61 0.00000000 0.00000000 0.00000000 -0.07086317 -0.59387974
62 0.00000000 0.00000000 0.00000000 0.26559109 -0.03169097
63 -0.06155379 0.01699300 -0.84851804 0.00000000 0.00000000
64 0.00000000 0.00000000 0.00000000 -0.03169097 -0.26559109
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
66 0.00000000 0.00000000 0.00000000 -0.03172607 -0.26588522
67 0.00000000 0.00000000 0.00000000 0.59387974 -0.07086317
68 -0.06155379 0.01699300 -0.84851804 0.00000000 0.00000000
69 0.00000000 0.00000000 0.00000000 0.26588522 -0.03172607
70 -0.13849554 0.03827256 -1.89973476 0.00000000 0.00000000
16 17 18 19 20
1 0.00000000 0.00000000 0.07508781 0.00000000 0.00000000
2 0.00000000 0.00000000 0.04886510 0.00000000 0.00000000
3 0.00000000 0.00000000 -0.33517282 0.00000000 0.00000000
4 0.00000000 0.00000000 0.18540772 0.00000000 0.00000000
5 0.08872262 0.38894233 0.00000000 0.00000000 0.00000000
6 -0.38894233 0.08872262 0.00000000 0.00000000 0.00000000
7 0.00000000 0.00000000 1.23075025 0.00000000 0.00000000
8 -0.33825518 -1.48284340 0.00000000 0.00000000 0.00000000
9 1.48284340 -0.33825518 0.00000000 0.00000000 0.00000000
10 0.00000000 0.00000000 -4.70507983 0.00000000 0.00000000
11 0.06783262 0.29736470 0.00000000 0.00000000 0.00000000
12 -0.29736470 0.06783262 0.00000000 0.00000000 0.00000000
13 0.00000000 0.00000000 1.00324186 0.00000000 0.00000000
14 0.00000000 0.00000000 -0.02458773 0.12725994 -0.00006219
15 0.00000000 0.00000000 0.00000000 0.00007182 0.14694712
16 0.00102302 0.00448471 0.00000000 0.00000000 0.00000000
17 0.00000000 0.00000000 -0.02458773 -0.12725994 0.00006219
18 -0.00448471 0.00102302 0.00000000 0.00000000 0.00000000
19 0.00000000 0.00000000 0.05683451 0.00000000 0.00000000
20 0.00000000 0.00000000 0.23148781 -0.93424981 0.00045659
21 0.00000000 0.00000000 0.00000000 -0.00052722 -1.07877876
22 -0.00680590 -0.02983570 0.00000000 0.00000000 0.00000000
23 0.00000000 0.00000000 0.23148781 0.93424981 -0.00045659
24 0.02983570 -0.00680590 0.00000000 0.00000000 0.00000000
25 0.00000000 0.00000000 -0.33618571 0.00000000 0.00000000
26 0.13070217 0.57297229 0.00000000 0.00000000 0.00000000
27 -0.25624100 0.05845179 0.00000000 0.00000000 0.00000000
28 0.00000000 0.00000000 0.80952122 0.00000370 -0.00000000
29 0.05845179 0.25624100 0.00000000 0.00000000 0.00000000
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000428
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62 -2.20670779 -0.41351089 0.00000000 0.00000000 0.00000000
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69 -2.20677090 -0.41352271 0.00000000 0.00000000 0.00000000
70 0.00000000 0.00000000 4.48555428 -0.05650689 -0.05421336
-----------------------------------------
UHF spin-down orbital coefficients
-----------------------------------------
1 2 3 4 5
1 -0.00655653 -0.72320914 -0.10474258 0.05939506 -0.10344318
2 0.00036021 -0.01967867 -0.00320249 -0.35239764 -0.10508908
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55 -0.00000004 0.00011060 0.00000000 0.00000000 0.00997273
56 0.00012771 0.00000005 0.00000000 0.00000000 0.00000000
57 0.00000000 0.00000000 0.00269397 0.00142225 0.00000000
58 0.00000004 -0.00011060 0.00000000 0.00000000 0.00997273
59 0.00000000 0.00000000 0.00142225 -0.00269397 0.00000000
60 0.00000000 0.00000000 0.00000000 0.00000000 -0.05143510
61 0.00000000 0.00000000 -0.00361648 -0.00190928 0.00000000
62 0.00000000 0.00000000 -0.00085386 0.00161734 0.00000000
63 0.00000000 -0.00000046 0.00000000 0.00000000 0.01786854
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65 -0.00000053 -0.00000000 0.00000000 0.00000000 0.00000000
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67 0.00000000 0.00000000 -0.00190928 0.00361648 0.00000000
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69 0.00000000 0.00000000 -0.00085915 0.00162737 0.00000000
70 0.00000000 0.00000000 0.00000000 0.00000000 0.04057480
61 62 63 64 65
1 3.27271904 4.36203273 0.00000000 0.00000000 13.81868549
2 -0.79626219 -0.98864847 -0.00000000 0.00000000 -3.09642340
3 -2.11208018 -2.90855255 -0.00000000 0.00000000 -9.13732966
4 -0.90055774 -1.11456889 -0.00000000 0.00000000 -3.65339801
5 0.00000000 0.00000000 0.01753148 0.17310661 0.00000000
6 0.00000000 0.00000000 -0.17310661 0.01753148 0.00000000
7 -0.12580778 -0.58520264 0.00000000 0.00000000 0.15914737
8 0.00000000 0.00000000 -0.12237151 -1.20830169 0.00000000
9 0.00000000 0.00000000 1.20830169 -0.12237151 -0.00000000
10 0.89616533 4.20374296 -0.00000000 0.00000000 -1.10455651
11 0.00000000 0.00000000 0.00842004 0.08313981 0.00000000
12 0.00000000 0.00000000 -0.08313981 0.00842004 0.00000000
13 -0.07810061 -0.26672454 0.00000000 0.00000000 0.07922460
14 -0.11081146 -0.16053326 0.00000000 0.00000000 -0.55876533
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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17 -0.11081146 -0.16053326 0.00000000 0.00000000 -0.55876533
18 0.00000000 0.00000000 -0.00252656 0.00025588 0.00000000
19 -0.10717671 -0.18501123 0.00000000 0.00000000 -0.55523424
20 0.20479474 0.27721123 0.00000000 0.00000000 0.90218394
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23 0.20479474 0.27721123 0.00000000 0.00000000 0.90218394
24 0.00000000 0.00000000 0.00202389 -0.00020497 0.00000000
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26 0.00000000 0.00000000 0.06938015 0.68506263 0.00000000
27 0.00000000 0.00000000 -0.30636932 0.03102774 0.00000000
28 -0.22635701 -1.07432586 0.00000000 0.00000000 0.27972450
29 0.00000000 0.00000000 0.03102774 0.30636932 0.00000000
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
31 0.00000000 0.00000000 0.03098688 0.30596578 0.00000000
32 0.00000000 0.00000000 -0.68506263 0.06938015 0.00000000
33 -0.22635701 -1.07432586 0.00000000 0.00000000 0.27972450
34 0.00000000 0.00000000 -0.30596578 0.03098688 0.00000000
35 -0.50585933 -2.39841881 0.00000000 0.00000000 0.62467183
36 14.32648161 -3.61770818 -0.00000000 0.00000000 -1.86083975
37 -3.24951912 0.76624276 0.00000000 0.00000000 0.37884497
38 -9.47682700 2.44283733 0.00000000 0.00000000 1.27005682
39 -3.78625977 0.93744965 0.00000000 0.00000000 0.45515159
40 0.00000000 0.00000000 0.13702064 1.35294789 0.00000000
41 0.00000000 0.00000000 -1.35294789 0.13702064 0.00000000
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43 0.00000000 0.00000000 -0.90554666 -8.94140770 0.00000000
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45 -1.40875868 -6.94239094 0.00000000 0.00000000 2.76623767
46 0.00000000 0.00000000 0.06697461 0.66131026 0.00000000
47 0.00000000 0.00000000 -0.66131026 0.06697461 0.00000000
48 0.09578438 0.51044695 0.00000000 0.00000000 -0.18153735
49 -0.56195809 0.16206279 0.00000000 0.00000000 0.08520823
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
51 0.00000000 0.00000000 -0.00003110 -0.00030703 0.00000000
52 -0.56195809 0.16206279 0.00000000 0.00000000 0.08520823
53 0.00000000 0.00000000 0.00030703 -0.00003110 0.00000000
54 -0.56628921 0.15685429 0.00000000 0.00000000 0.09546593
55 0.93688967 -0.24898314 0.00000000 0.00000000 -0.12477985
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 0.00000000 0.00000000 0.00002520 0.00024880 0.00000000
58 0.93688967 -0.24898314 0.00000000 0.00000000 -0.12477985
59 0.00000000 0.00000000 -0.00024880 0.00002520 0.00000000
60 0.93992800 -0.24592554 0.00000000 0.00000000 -0.13618523
61 0.00000000 0.00000000 0.50776741 5.01371780 0.00000000
62 0.00000000 0.00000000 -2.24220277 0.22708049 0.00000000
63 0.35864995 1.74504986 0.00000000 0.00000000 -0.69796060
64 0.00000000 0.00000000 0.22708049 2.24220277 0.00000000
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
66 0.00000000 0.00000000 0.22707538 2.24215232 0.00000000
67 0.00000000 0.00000000 -5.01371780 0.50776741 0.00000000
68 0.35864995 1.74504986 0.00000000 0.00000000 -0.69796060
69 0.00000000 0.00000000 -2.24215232 0.22707538 0.00000000
70 0.80112612 3.90076897 -0.00000000 0.00000000 -1.55976784
66 67 68 69 70
1 0.00000000 0.00000000 -0.82715188 53.02453863 -55.34430531
2 0.00000000 0.00000000 0.15079047 -25.72676809 26.78444663
3 0.00000000 0.00000000 0.64460942 -31.20717809 32.72242882
4 0.00000000 0.00000000 0.14962877 -14.95590384 15.47483792
5 0.14842255 1.33882052 0.00000000 0.00000000 0.00000000
6 -1.33882052 0.14842255 0.00000000 0.00000000 0.00000000
7 0.00000000 0.00000000 -1.27387715 0.02930105 -0.03593207
8 -0.98629875 -8.89674124 0.00000000 0.00000000 0.00000000
9 8.89674124 -0.98629875 0.00000000 0.00000000 0.00000000
10 0.00000000 0.00000000 8.08401420 -0.11064274 0.13368619
11 0.07304527 0.65889254 0.00000000 0.00000000 0.00000000
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13 0.00000000 0.00000000 -0.64809017 -0.00883478 -0.05678846
14 0.00000000 0.00000000 0.02875000 3.44206724 -3.58021247
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
16 -0.00004395 -0.00039646 0.00000000 0.00000000 0.00000000
17 0.00000000 0.00000000 0.02875000 3.44206724 -3.58021247
18 0.00039646 -0.00004395 0.00000000 0.00000000 0.00000000
19 0.00000000 0.00000000 0.05311039 3.44381464 -3.57464164
20 0.00000000 0.00000000 -0.05988030 3.19555136 -3.35935751
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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23 0.00000000 0.00000000 -0.05988030 3.19555136 -3.35935751
24 -0.00031991 0.00003547 0.00000000 0.00000000 0.00000000
25 0.00000000 0.00000000 -0.08053197 3.18888036 -3.37236642
26 0.55315777 4.98966624 0.00000000 0.00000000 0.00000000
27 -2.23144658 0.24737968 0.00000000 0.00000000 0.00000000
28 0.00000000 0.00000000 -2.00421419 0.02512539 -0.02394160
29 0.24737968 2.23144658 0.00000000 0.00000000 0.00000000
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
31 0.24738675 2.23151039 0.00000000 0.00000000 0.00000000
32 -4.98966624 0.55315777 0.00000000 0.00000000 0.00000000
33 0.00000000 0.00000000 -2.00421419 0.02512539 -0.02394160
34 -2.23151039 0.24738675 0.00000000 0.00000000 0.00000000
35 0.00000000 0.00000000 -4.48555428 0.05650689 -0.05421336
36 0.00000000 0.00000000 0.16991252 54.67721126 53.70859651
37 0.00000000 0.00000000 -0.01398661 -26.52719109 -25.99153531
38 0.00000000 0.00000000 -0.20794770 -32.18516400 -31.76035188
39 0.00000000 0.00000000 0.03127222 -15.41779269 -15.01341677
40 -0.02337470 -0.21084753 0.00000000 0.00000000 0.00000000
41 0.21084753 -0.02337470 0.00000000 0.00000000 0.00000000
42 0.00000000 0.00000000 -0.87638838 -0.03036077 -0.03503445
43 0.14821987 1.33699232 0.00000000 0.00000000 0.00000000
44 -1.33699232 0.14821987 0.00000000 0.00000000 0.00000000
45 0.00000000 0.00000000 5.31329030 0.11456136 0.13030053
46 -0.01165968 -0.10517414 0.00000000 0.00000000 0.00000000
47 0.10517414 -0.01165968 0.00000000 0.00000000 0.00000000
48 0.00000000 0.00000000 -0.45610201 0.00711430 -0.05703310
49 0.00000000 0.00000000 0.00412457 3.54917147 3.47425530
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
51 -0.00026720 -0.00241025 0.00000000 0.00000000 0.00000000
52 0.00000000 0.00000000 0.00412457 3.54917147 3.47425530
53 0.00241025 -0.00026720 0.00000000 0.00000000 0.00000000
54 0.00000000 0.00000000 -0.02688336 3.55074542 3.46863945
55 0.00000000 0.00000000 0.01328684 3.29624087 3.26110562
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 0.00021812 0.00196750 0.00000000 0.00000000 0.00000000
58 0.00000000 0.00000000 0.01328684 3.29624087 3.26110562
59 -0.00196750 0.00021812 0.00000000 0.00000000 0.00000000
60 0.00000000 0.00000000 0.03976910 3.28997447 3.27430535
61 -0.08230205 -0.74239178 0.00000000 0.00000000 0.00000000
62 0.33200770 -0.03680660 0.00000000 0.00000000 0.00000000
63 0.00000000 0.00000000 -1.30253616 -0.02581885 -0.02317689
64 -0.03680660 -0.33200770 0.00000000 0.00000000 0.00000000
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
66 -0.03685081 -0.33240653 0.00000000 0.00000000 0.00000000
67 0.74239178 -0.08230205 0.00000000 0.00000000 0.00000000
68 0.00000000 0.00000000 -1.30253616 -0.02581885 -0.02317689
69 0.33240653 -0.03685081 0.00000000 0.00000000 0.00000000
70 0.00000000 0.00000000 -2.91778793 -0.05808248 -0.05248938
---------------------------------------
UHF spin-up orbital energies
---------------------------------------
1
1 -0.49993312
2 0.04663442
3 0.24910261
4 0.35320199
5 0.45510194
6 0.47725186
7 0.47725186
8 0.54569862
9 0.54569862
10 0.61453536
11 1.12743742
12 1.22268157
13 1.78345485
14 1.82334030
15 1.82334030
16 1.89672169
17 1.89672169
18 1.97391574
19 2.06811831
20 2.06811831
21 2.06827065
22 2.06827065
23 2.08393402
24 2.11288888
25 2.11288888
26 2.11297514
27 2.11297514
28 2.13079051
29 3.05223841
30 3.13895941
31 4.39400234
32 4.42788581
33 4.42788581
34 4.48235771
35 4.48235771
36 4.58371952
37 6.05496540
38 6.05496540
39 6.05496654
40 6.05496654
41 6.05496838
42 6.05496838
43 6.05518882
44 6.08666008
45 6.08666008
46 6.08666015
47 6.08666015
48 6.08666016
49 6.08666016
50 6.08687401
51 8.12078940
52 8.12078940
53 8.12080404
54 8.12080404
55 8.12371148
56 8.16491988
57 8.16491988
58 8.16493348
59 8.16493348
60 8.16816585
61 9.63644185
62 9.68907456
63 9.69935653
64 9.69935653
65 9.70727035
66 9.74417409
67 9.74417409
68 9.78732286
69 22.24276648
70 22.63787315
---------------------------------------
UHF spin-down orbital energies
---------------------------------------
1
1 -0.49993312
2 0.04663442
3 0.24910261
4 0.35320199
5 0.45510194
6 0.47725186
7 0.47725186
8 0.54569862
9 0.54569862
10 0.61453536
11 1.12743742
12 1.22268157
13 1.78345485
14 1.82334030
15 1.82334030
16 1.89672169
17 1.89672169
18 1.97391574
19 2.06811831
20 2.06811831
21 2.06827065
22 2.06827065
23 2.08393402
24 2.11288888
25 2.11288888
26 2.11297514
27 2.11297514
28 2.13079051
29 3.05223841
30 3.13895941
31 4.39400234
32 4.42788581
33 4.42788581
34 4.48235771
35 4.48235771
36 4.58371952
37 6.05496540
38 6.05496540
39 6.05496654
40 6.05496654
41 6.05496838
42 6.05496838
43 6.05518882
44 6.08666008
45 6.08666008
46 6.08666015
47 6.08666015
48 6.08666016
49 6.08666016
50 6.08687401
51 8.12078940
52 8.12078940
53 8.12080404
54 8.12080404
55 8.12371148
56 8.16491988
57 8.16491988
58 8.16493348
59 8.16493348
60 8.16816585
61 9.63644185
62 9.68907456
63 9.69935653
64 9.69935653
65 9.70727035
66 9.74417409
67 9.74417409
68 9.78732286
69 22.24276648
70 22.63787315
Total CPU time for UHF = 1.517 seconds
AO to MO transformation... Please be patient
Total CPU time for AO to MO transformation = 15.481 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 | 0.548539 | 14.926498 |
| 2 | 0.548873 | 14.935600 |
| 3 | 0.793439 | 21.590568 |
| 4 | 0.793567 | 21.594069 |
| 5 | 0.857130 | 23.323694 |
| 6 | 0.857952 | 23.346054 |
| 7 | 0.984584 | 26.791896 |
| 8 | 0.995174 | 27.080050 |
| 9 | 1.031113 | 28.058012 |
| 10 | 1.031113 | 28.058012 |
| 11 | 1.037461 | 28.230762 |
| 12 | 1.037461 | 28.230762 |
| 13 | 1.052086 | 28.628715 |
| 14 | 1.052086 | 28.628715 |
| 15 | 1.052260 | 28.633462 |
| 16 | 1.052260 | 28.633462 |
| 17 | 1.140643 | 31.038468 |
| 18 | 1.141556 | 31.063319 |
| 19 | 1.702184 | 46.318784 |
| 20 | 1.703006 | 46.341143 |
-------------------------------------------------------------
*** 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| -13.603873 -13.603873| 0.021613 0.021613| 0.963913 0.963913| -13.583040 -13.583040|
| 2| 1.268987 1.268987| -0.755308 -0.755308| 0.982227 0.982227| 0.527104 0.527104|
| 3| 6.778427 6.778427| -0.184248 -0.184248| 0.993295 0.993295| 6.595415 6.595415|
| 4| 9.611116 9.611116| -0.953556 -0.953556| 0.969924 0.969924| 8.686238 8.686238|
| 5| 12.383955 12.383955| -0.373098 -0.373098| 0.986629 0.986629| 12.015845 12.015845|
| 6| 12.986685 12.986685| -0.294027 -0.294027| 0.990281 0.990281| 12.695515 12.695515|
| 7| 12.986685 12.986685| -0.294027 -0.294027| 0.990281 0.990281| 12.695515 12.695515|
| 8| 14.849216 14.849216| -0.572451 -0.572451| 0.978406 0.978406| 14.289126 14.289126|
| 9| 14.849216 14.849216| -0.572451 -0.572451| 0.978406 0.978406| 14.289126 14.289126|
| 10| 16.722359 16.722359| -0.552807 -0.552807| 0.917335 0.917335| 16.215250 16.215250|
| 11| 30.679135 30.679135| -0.477302 -0.477302| 0.792710 0.792710| 30.300773 30.300773|
| 12| 33.270860 33.270860| -0.486831 -0.486831| 0.510661 0.510661| 33.022255 33.022255|
| 13| 48.530278 48.530278| -0.644850 -0.644850| 0.821140 0.821140| 48.000766 48.000766|
| 14| 49.615617 49.615617| -0.847344 -0.847344| 0.946784 0.946784| 48.813365 48.813365|
| 15| 49.615617 49.615617| -0.847344 -0.847344| 0.946784 0.946784| 48.813365 48.813365|
| 16| 51.612426 51.612426| -1.048007 -1.048007| 0.931854 0.931854| 50.635837 50.635837|
| 17| 51.612426 51.612426| -1.048007 -1.048007| 0.931854 0.931854| 50.635837 50.635837|
| 18| 53.712983 53.712983| -1.091105 -1.091105| 0.813942 0.813942| 52.824887 52.824887|
| 19| 56.276366 56.276366| -0.565400 -0.565400| 0.955153 0.955153| 55.736323 55.736323|
| 20| 56.276366 56.276366| -0.565400 -0.565400| 0.955153 0.955153| 55.736323 55.736323|
| 21| 56.280511 56.280511| -0.543064 -0.543064| 0.950943 0.950943| 55.764088 55.764088|
| 22| 56.280511 56.280511| -0.543064 -0.543064| 0.950943 0.950943| 55.764088 55.764088|
| 23| 56.706733 56.706733| -0.635002 -0.635002| 0.849276 0.849276| 56.167441 56.167441|
| 24| 57.494635 57.494635| -0.665329 -0.665329| 0.950408 0.950408| 56.862301 56.862301|
| 25| 57.494635 57.494635| -0.665329 -0.665329| 0.950408 0.950408| 56.862301 56.862301|
| 26| 57.496982 57.496982| -0.644474 -0.644474| 0.946464 0.946464| 56.887011 56.887011|
| 27| 57.496982 57.496982| -0.644474 -0.644474| 0.946464 0.946464| 56.887011 56.887011|
| 28| 57.981763 57.981763| -0.687491 -0.687491| 0.726281 0.726281| 57.482451 57.482451|
| 29| 83.055638 83.055638| 0.322362 0.322362| 0.653093 0.653093| 83.266170 83.266170|
| 30| 85.415436 85.415436| 0.755843 0.755843| 0.404060 0.404060| 85.720842 85.720842|
| 31| 119.566894 119.566894| -0.538304 -0.538304| 0.856338 0.856338| 119.105924 119.105924|
| 32| 120.488910 120.488910| -0.737368 -0.737368| 0.719649 0.719649| 119.958264 119.958264|
| 33| 120.488910 120.488910| -0.737368 -0.737368| 0.719649 0.719649| 119.958264 119.958264|
| 34| 121.971166 121.971166| -0.773268 -0.773268| 0.865233 0.865233| 121.302109 121.302109|
| 35| 121.971166 121.971166| -0.773268 -0.773268| 0.865233 0.865233| 121.302109 121.302109|
| 36| 124.729361 124.729361| -0.857401 -0.857401| 0.878035 0.878035| 123.976533 123.976533|
| 37| 164.764001 164.764001| -0.773281 -0.773281| 0.959354 0.959354| 164.022151 164.022151|
| 38| 164.764001 164.764001| -0.773281 -0.773281| 0.959354 0.959354| 164.022151 164.022151|
| 39| 164.764032 164.764032| -0.772229 -0.772229| 0.959319 0.959319| 164.023218 164.023218|
| 40| 164.764032 164.764032| -0.772229 -0.772229| 0.959319 0.959319| 164.023218 164.023218|
| 41| 164.764082 164.764082| -0.770991 -0.770991| 0.959249 0.959249| 164.024509 164.024509|
| 42| 164.764082 164.764082| -0.770991 -0.770991| 0.959249 0.959249| 164.024509 164.024509|
| 43| 164.770080 164.770080| -0.770605 -0.770605| 0.958979 0.958979| 164.031086 164.031086|
| 44| 165.626457 165.626457| -0.809510 -0.809510| 0.956682 0.956682| 164.852013 164.852013|
| 45| 165.626457 165.626457| -0.809510 -0.809510| 0.956682 0.956682| 164.852013 164.852013|
| 46| 165.626459 165.626459| -0.811647 -0.811647| 0.957241 0.957241| 164.849517 164.849517|
| 47| 165.626459 165.626459| -0.811647 -0.811647| 0.957241 0.957241| 164.849517 164.849517|
| 48| 165.626459 165.626459| -0.810586 -0.810586| 0.957203 0.957203| 164.850563 164.850563|
| 49| 165.626459 165.626459| -0.810586 -0.810586| 0.957203 0.957203| 164.850563 164.850563|
| 50| 165.632278 165.632278| -0.809849 -0.809849| 0.953705 0.953705| 164.859921 164.859921|
| 51| 220.977935 220.977935| -2.242565 -2.242565| 0.865934 0.865934| 219.036023 219.036023|
| 52| 220.977935 220.977935| -2.242565 -2.242565| 0.865934 0.865934| 219.036023 219.036023|
| 53| 220.978334 220.978334| -2.228410 -2.228410| 0.864075 0.864075| 219.052822 219.052822|
| 54| 220.978334 220.978334| -2.228410 -2.228410| 0.864075 0.864075| 219.052822 219.052822|
| 55| 221.057449 221.057449| -2.232883 -2.232883| 0.862281 0.862281| 219.132077 219.132077|
| 56| 222.178787 222.178787| -2.337497 -2.337497| 0.859135 0.859135| 220.170561 220.170561|
| 57| 222.178787 222.178787| -2.337497 -2.337497| 0.859135 0.859135| 220.170561 220.170561|
| 58| 222.179157 222.179157| -2.323682 -2.323682| 0.857754 0.857754| 220.186009 220.186009|
| 59| 222.179157 222.179157| -2.323682 -2.323682| 0.857754 0.857754| 220.186009 220.186009|
| 60| 222.267114 222.267114| -2.329942 -2.329942| 0.849590 0.849590| 220.287619 220.287619|
| 61| 262.220939 262.220939| -2.763360 -2.763360| 0.877197 0.877197| 259.796929 259.796929|
| 62| 263.653148 263.653148| -1.804233 -1.804233| 0.796707 0.796707| 262.215702 262.215702|
| 63| 263.932935 263.932935| -1.713565 -1.713565| 0.928590 0.928590| 262.341735 262.341735|
| 64| 263.932935 263.932935| -1.713565 -1.713565| 0.928590 0.928590| 262.341735 262.341735|
| 65| 264.148281 264.148281| -2.723593 -2.723593| 0.777466 0.777466| 262.030781 262.030781|
| 66| 265.152483 265.152483| -1.785580 -1.785580| 0.925037 0.925037| 263.500754 263.500754|
| 67| 265.152483 265.152483| -1.785580 -1.785580| 0.925037 0.925037| 263.500754 263.500754|
| 68| 266.326620 266.326620| -1.857408 -1.857408| 0.907152 0.907152| 264.641669 264.641669|
| 69| 605.256505 605.256505| -0.843875 -0.843875| 0.972642 0.972642| 604.435716 604.435716|
| 70| 616.007905 616.007905| -1.397484 -1.397484| 0.912394 0.912394| 614.732850 614.732850|
--------------------------------------------------------------------------------------------------------------------------------
UG0W0 HOMO energy: -13.583040 eV
UG0W0 LUMO energy: 0.527104 eV
UG0W0 HOMO-LUMO gap : 14.110143 eV
--------------------------------------------------------------------------------------------------------------------------------
RPA@UG0W0 total energy : -1.028286 au
RPA@UG0W0 correlation energy: -0.028348 au
GM@UG0W0 total energy : -1.054145 au
GM@UG0W0 correlation energy: -0.054207 au
--------------------------------------------------------------------------------------------------------------------------------
-------------------------------------------------------------
BSE@UGW calculation: spin-conserved manifold
-------------------------------------------------------------
| State | Excitation energy (au) | Excitation energy (eV) |
-------------------------------------------------------------
| 1 | 0.355973 | 9.686524 |
| 2 | 0.356248 | 9.694011 |
| 3 | 0.483624 | 13.160085 |
| 4 | 0.484980 | 13.196985 |
| 5 | 0.577542 | 15.715707 |
| 6 | 0.589163 | 16.031953 |
| 7 | 0.604831 | 16.458296 |
| 8 | 0.604831 | 16.458296 |
| 9 | 0.611990 | 16.653107 |
| 10 | 0.611990 | 16.653107 |
| 11 | 0.702340 | 19.111647 |
| 12 | 0.704294 | 19.164826 |
| 13 | 0.869692 | 23.665522 |
| 14 | 0.869692 | 23.665522 |
| 15 | 0.869812 | 23.668784 |
| 16 | 0.869812 | 23.668784 |
| 17 | 0.892211 | 24.278285 |
| 18 | 0.893778 | 24.320951 |
| 19 | 1.245535 | 33.892734 |
| 20 | 1.245610 | 33.894768 |
-------------------------------------------------------------
---------------------------------------------------------------
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 0.464464 0.215727 0.051235
3 -0.000000 0.000000 -0.251828 0.063418 0.020447
4 -0.000000 0.000000 0.000000 0.000000 0.000000
5 -0.000000 -0.000000 -1.178198 1.388151 0.534477
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 -1.319271 0.209143 0.000000 1.784216 0.727949
10 -0.209143 -1.319271 0.000000 1.784216 0.727949
11 0.000000 0.000000 0.396750 0.157410 0.073704
12 -0.000000 0.000000 -0.000000 0.000000 0.000000
13 0.005886 0.013002 0.000000 0.000204 0.000118
14 -0.013002 0.005886 0.000000 0.000204 0.000118
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 0.148625 0.022089 0.013162
19 -0.000000 0.000000 0.004769 0.000023 0.000019
20 -0.000000 -0.000000 -0.000000 0.000000 0.000000
---------------------------------------------------------------
-------------------------------------------------------------
Excitation n. 1: 9.686524 eV f = 0.0000 <S**2> = 0.2499
-------------------------------------------------------------
1A -> 2A = -0.698192
1B -> 2B = -0.698192
-------------------------------------------------------------
Excitation n. 2: 9.694011 eV f = 0.0512 <S**2> = 0.2653
-------------------------------------------------------------
1A -> 2A = 0.698674
1B -> 2B = -0.698674
-------------------------------------------------------------
Excitation n. 3: 13.160085 eV f = 0.0204 <S**2> = 0.9691
-------------------------------------------------------------
1A -> 3A = -0.697189
1B -> 3B = 0.697189
-------------------------------------------------------------
Excitation n. 4: 13.196985 eV f = 0.0000 <S**2> = 0.9705
-------------------------------------------------------------
1A -> 3A = 0.696587
1B -> 3B = 0.696587
-------------------------------------------------------------
Excitation n. 5: 15.715707 eV f = 0.5345 <S**2> = 0.9053
-------------------------------------------------------------
1A -> 4A = -0.470000
1A -> 5A = -0.479769
1A -> 10A = 0.197116
1B -> 4B = 0.470000
1B -> 5B = -0.479769
1B -> 10B = -0.197116
-------------------------------------------------------------
Excitation n. 6: 16.031953 eV f = 0.0000 <S**2> = 0.8847
-------------------------------------------------------------
1A -> 4A = -0.490635
1A -> 5A = -0.463372
1A -> 10A = 0.195163
1B -> 4B = -0.490635
1B -> 5B = 0.463372
1B -> 10B = 0.195163
-------------------------------------------------------------
Excitation n. 7: 16.458296 eV f = 0.0000 <S**2> = 1.0026
-------------------------------------------------------------
1A -> 6A = 0.132296
1A -> 7A = 0.690823
1B -> 6B = -0.157518
1B -> 7B = -0.685512
-------------------------------------------------------------
Excitation n. 8: 16.458296 eV f = 0.0000 <S**2> = 1.0026
-------------------------------------------------------------
1A -> 6A = 0.690823
1A -> 7A = -0.132296
1B -> 6B = 0.685512
1B -> 7B = -0.157518
-------------------------------------------------------------
Excitation n. 9: 16.653107 eV f = 0.7279 <S**2> = 0.9982
-------------------------------------------------------------
1A -> 6A = -0.140171
1A -> 7A = -0.688529
1B -> 6B = -0.149387
1B -> 7B = -0.686588
-------------------------------------------------------------
Excitation n. 10: 16.653107 eV f = 0.7279 <S**2> = 0.9982
-------------------------------------------------------------
1A -> 6A = -0.688529
1A -> 7A = 0.140171
1B -> 6B = 0.686588
1B -> 7B = -0.149387
-------------------------------------------------------------
Excitation n. 11: 19.111647 eV f = 0.0737 <S**2> = 0.8993
-------------------------------------------------------------
1A -> 4A = -0.524426
1A -> 5A = 0.457278
1A -> 10A = -0.117612
1B -> 4B = 0.524426
1B -> 5B = 0.457278
1B -> 10B = 0.117612
-------------------------------------------------------------
Excitation n. 12: 19.164826 eV f = 0.0000 <S**2> = 0.8959
-------------------------------------------------------------
1A -> 4A = 0.505491
1A -> 5A = -0.475796
1A -> 10A = 0.127461
1B -> 4B = 0.505491
1B -> 5B = 0.475796
1B -> 10B = 0.127461
-------------------------------------------------------------
Excitation n. 13: 23.665522 eV f = 0.0001 <S**2> = 1.0017
-------------------------------------------------------------
1A -> 8A = -0.556507
1A -> 9A = -0.429697
1B -> 8B = 0.653141
1B -> 9B = -0.260281
-------------------------------------------------------------
Excitation n. 14: 23.665522 eV f = 0.0001 <S**2> = 1.0017
-------------------------------------------------------------
1A -> 8A = -0.429697
1A -> 9A = 0.556507
1B -> 8B = 0.260281
1B -> 9B = 0.653141
-------------------------------------------------------------
Excitation n. 15: 23.668784 eV f = 0.0000 <S**2> = 0.9974
-------------------------------------------------------------
1A -> 8A = 0.557040
1A -> 9A = 0.430212
1B -> 8B = 0.653795
1B -> 9B = -0.260629
-------------------------------------------------------------
Excitation n. 16: 23.668784 eV f = 0.0000 <S**2> = 0.9974
-------------------------------------------------------------
1A -> 8A = 0.430212
1A -> 9A = -0.557040
1B -> 8B = 0.260629
1B -> 9B = 0.653795
-------------------------------------------------------------
Excitation n. 17: 24.278285 eV f = 0.0000 <S**2> = 1.0152
-------------------------------------------------------------
1A -> 5A = 0.226322
1A -> 10A = 0.666302
1B -> 5B = -0.226322
1B -> 10B = 0.666302
-------------------------------------------------------------
Excitation n. 18: 24.320951 eV f = 0.0132 <S**2> = 0.9741
-------------------------------------------------------------
1A -> 5A = -0.222506
1A -> 10A = -0.667587
1B -> 5B = -0.222506
1B -> 10B = 0.667587
-------------------------------------------------------------
Excitation n. 19: 33.892734 eV f = 0.0000 <S**2> = 1.0018
-------------------------------------------------------------
1A -> 11A = -0.704529
1B -> 11B = -0.704529
-------------------------------------------------------------
Excitation n. 20: 33.894768 eV f = 0.0000 <S**2> = 0.9987
-------------------------------------------------------------
1A -> 11A = 0.704389
1B -> 11B = -0.704389
Thomas-Reiche-Kuhn sum rule = 2.149177
-------------------------------------------------------------------------------
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 = -0.9999379563
-------------------------------------------------------------------------------
Total CPU time for G0W0 = 0.485 seconds
Total CPU time for QuAcK = 18.386 seconds
Reference in New Issue Copy Permalink