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sfBSE/output/cbutadiene/cbutadiene_square_sf_bse_dynamical_correction.out
EnzoMonino 0d69af0648 output CBD SF-BSE
2021-01-07 14:35:16 +01:00

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2080 significant shell pairs computed in 0.005867 seconds
0
Computed Electron repulsion integrals Integrals in parallel in 363.619479 seconds
******************************************************************************************
* QuAcK QuAcK QuAcK *
* __ __ __ __ __ __ __ __ __ *
* <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ *
* ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / *
*|--------------------------------------------------------------------------------------|*
******************************************************************************************
----------------------
Number of atoms 8
----------------------
----------------------
Number of spin-up electron 15
Number of spin-down electron 13
Total number of electron 28
----------------------
----------------------
Number of core electron 0
Number of Rydberg electron 0
----------------------
------------------
Molecular geometry
------------------
Atom n. 1
Z = 6.0000000000
Atom coordinates: 0.0000000000 0.0000000000 0.0000000000
Atom n. 2
Z = 6.0000000000
Atom coordinates: 0.0000000000 0.0000000000 2.7193158945
Atom n. 3
Z = 6.0000000000
Atom coordinates: 2.7193158945 0.0000000000 0.0000000000
Atom n. 4
Z = 6.0000000000
Atom coordinates: 2.7193158945 0.0000000000 2.7193158945
Atom n. 5
Z = 1.0000000000
Atom coordinates: 4.1531002388 0.0000000000 4.1531002388
Atom n. 6
Z = 1.0000000000
Atom coordinates: -1.4337843443 0.0000000000 4.1531002388
Atom n. 7
Z = 1.0000000000
Atom coordinates: -1.4337843443 0.0000000000 -1.4337843443
Atom n. 8
Z = 1.0000000000
Atom coordinates: 4.1531002388 0.0000000000 -1.4337843443
------------------
Nuclear repulsion energy = 99.4931812786
------------------
Gaussian basis set
------------------
Atom n. 1
number of shells 10
------------------
s-type shell with K = 10
Exponents Contraction
8236.0000000000 0.0005310000
1235.0000000000 0.0041080000
280.8000000000 0.0210870000
79.2700000000 0.0818530000
25.5900000000 0.2348170000
8.9970000000 0.4344010000
3.3190000000 0.3461290000
0.9059000000 0.0393780000
0.3643000000 -0.0089830000
0.1285000000 0.0023850000
s-type shell with K = 10
Exponents Contraction
8236.0000000000 -0.0001130000
1235.0000000000 -0.0008780000
280.8000000000 -0.0045400000
79.2700000000 -0.0181330000
25.5900000000 -0.0557600000
8.9970000000 -0.1268950000
3.3190000000 -0.1703520000
0.9059000000 0.1403820000
0.3643000000 0.5986840000
0.1285000000 0.3953890000
s-type shell with K = 1
Exponents Contraction
0.9059000000 1.0000000000
s-type shell with K = 1
Exponents Contraction
0.1285000000 1.0000000000
p-type shell with K = 5
Exponents Contraction
18.7100000000 0.0140310000
4.1330000000 0.0868660000
1.2000000000 0.2902160000
0.3827000000 0.5010080000
0.1209000000 0.3434060000
p-type shell with K = 1
Exponents Contraction
0.3827000000 1.0000000000
p-type shell with K = 1
Exponents Contraction
0.1209000000 1.0000000000
d-type shell with K = 1
Exponents Contraction
1.0970000000 1.0000000000
d-type shell with K = 1
Exponents Contraction
0.3180000000 1.0000000000
f-type shell with K = 1
Exponents Contraction
0.7610000000 1.0000000000
------------------
Atom n. 2
number of shells 10
------------------
s-type shell with K = 10
Exponents Contraction
8236.0000000000 0.0005310000
1235.0000000000 0.0041080000
280.8000000000 0.0210870000
79.2700000000 0.0818530000
25.5900000000 0.2348170000
8.9970000000 0.4344010000
3.3190000000 0.3461290000
0.9059000000 0.0393780000
0.3643000000 -0.0089830000
0.1285000000 0.0023850000
s-type shell with K = 10
Exponents Contraction
8236.0000000000 -0.0001130000
1235.0000000000 -0.0008780000
280.8000000000 -0.0045400000
79.2700000000 -0.0181330000
25.5900000000 -0.0557600000
8.9970000000 -0.1268950000
3.3190000000 -0.1703520000
0.9059000000 0.1403820000
0.3643000000 0.5986840000
0.1285000000 0.3953890000
s-type shell with K = 1
Exponents Contraction
0.9059000000 1.0000000000
s-type shell with K = 1
Exponents Contraction
0.1285000000 1.0000000000
p-type shell with K = 5
Exponents Contraction
18.7100000000 0.0140310000
4.1330000000 0.0868660000
1.2000000000 0.2902160000
0.3827000000 0.5010080000
0.1209000000 0.3434060000
p-type shell with K = 1
Exponents Contraction
0.3827000000 1.0000000000
p-type shell with K = 1
Exponents Contraction
0.1209000000 1.0000000000
d-type shell with K = 1
Exponents Contraction
1.0970000000 1.0000000000
d-type shell with K = 1
Exponents Contraction
0.3180000000 1.0000000000
f-type shell with K = 1
Exponents Contraction
0.7610000000 1.0000000000
------------------
Atom n. 3
number of shells 10
------------------
s-type shell with K = 10
Exponents Contraction
8236.0000000000 0.0005310000
1235.0000000000 0.0041080000
280.8000000000 0.0210870000
79.2700000000 0.0818530000
25.5900000000 0.2348170000
8.9970000000 0.4344010000
3.3190000000 0.3461290000
0.9059000000 0.0393780000
0.3643000000 -0.0089830000
0.1285000000 0.0023850000
s-type shell with K = 10
Exponents Contraction
8236.0000000000 -0.0001130000
1235.0000000000 -0.0008780000
280.8000000000 -0.0045400000
79.2700000000 -0.0181330000
25.5900000000 -0.0557600000
8.9970000000 -0.1268950000
3.3190000000 -0.1703520000
0.9059000000 0.1403820000
0.3643000000 0.5986840000
0.1285000000 0.3953890000
s-type shell with K = 1
Exponents Contraction
0.9059000000 1.0000000000
s-type shell with K = 1
Exponents Contraction
0.1285000000 1.0000000000
p-type shell with K = 5
Exponents Contraction
18.7100000000 0.0140310000
4.1330000000 0.0868660000
1.2000000000 0.2902160000
0.3827000000 0.5010080000
0.1209000000 0.3434060000
p-type shell with K = 1
Exponents Contraction
0.3827000000 1.0000000000
p-type shell with K = 1
Exponents Contraction
0.1209000000 1.0000000000
d-type shell with K = 1
Exponents Contraction
1.0970000000 1.0000000000
d-type shell with K = 1
Exponents Contraction
0.3180000000 1.0000000000
f-type shell with K = 1
Exponents Contraction
0.7610000000 1.0000000000
------------------
Atom n. 4
number of shells 10
------------------
s-type shell with K = 10
Exponents Contraction
8236.0000000000 0.0005310000
1235.0000000000 0.0041080000
280.8000000000 0.0210870000
79.2700000000 0.0818530000
25.5900000000 0.2348170000
8.9970000000 0.4344010000
3.3190000000 0.3461290000
0.9059000000 0.0393780000
0.3643000000 -0.0089830000
0.1285000000 0.0023850000
s-type shell with K = 10
Exponents Contraction
8236.0000000000 -0.0001130000
1235.0000000000 -0.0008780000
280.8000000000 -0.0045400000
79.2700000000 -0.0181330000
25.5900000000 -0.0557600000
8.9970000000 -0.1268950000
3.3190000000 -0.1703520000
0.9059000000 0.1403820000
0.3643000000 0.5986840000
0.1285000000 0.3953890000
s-type shell with K = 1
Exponents Contraction
0.9059000000 1.0000000000
s-type shell with K = 1
Exponents Contraction
0.1285000000 1.0000000000
p-type shell with K = 5
Exponents Contraction
18.7100000000 0.0140310000
4.1330000000 0.0868660000
1.2000000000 0.2902160000
0.3827000000 0.5010080000
0.1209000000 0.3434060000
p-type shell with K = 1
Exponents Contraction
0.3827000000 1.0000000000
p-type shell with K = 1
Exponents Contraction
0.1209000000 1.0000000000
d-type shell with K = 1
Exponents Contraction
1.0970000000 1.0000000000
d-type shell with K = 1
Exponents Contraction
0.3180000000 1.0000000000
f-type shell with K = 1
Exponents Contraction
0.7610000000 1.0000000000
------------------
Atom n. 5
number of shells 6
------------------
s-type shell with K = 5
Exponents Contraction
33.8700000000 0.0060680000
5.0950000000 0.0453080000
1.1590000000 0.2028220000
0.3258000000 0.5039030000
0.1027000000 0.3834210000
s-type shell with K = 1
Exponents Contraction
0.3258000000 1.0000000000
s-type shell with K = 1
Exponents Contraction
0.1027000000 1.0000000000
p-type shell with K = 1
Exponents Contraction
1.4070000000 1.0000000000
p-type shell with K = 1
Exponents Contraction
0.3880000000 1.0000000000
d-type shell with K = 1
Exponents Contraction
1.0570000000 1.0000000000
------------------
Atom n. 6
number of shells 6
------------------
s-type shell with K = 5
Exponents Contraction
33.8700000000 0.0060680000
5.0950000000 0.0453080000
1.1590000000 0.2028220000
0.3258000000 0.5039030000
0.1027000000 0.3834210000
s-type shell with K = 1
Exponents Contraction
0.3258000000 1.0000000000
s-type shell with K = 1
Exponents Contraction
0.1027000000 1.0000000000
p-type shell with K = 1
Exponents Contraction
1.4070000000 1.0000000000
p-type shell with K = 1
Exponents Contraction
0.3880000000 1.0000000000
d-type shell with K = 1
Exponents Contraction
1.0570000000 1.0000000000
------------------
Atom n. 7
number of shells 6
------------------
s-type shell with K = 5
Exponents Contraction
33.8700000000 0.0060680000
5.0950000000 0.0453080000
1.1590000000 0.2028220000
0.3258000000 0.5039030000
0.1027000000 0.3834210000
s-type shell with K = 1
Exponents Contraction
0.3258000000 1.0000000000
s-type shell with K = 1
Exponents Contraction
0.1027000000 1.0000000000
p-type shell with K = 1
Exponents Contraction
1.4070000000 1.0000000000
p-type shell with K = 1
Exponents Contraction
0.3880000000 1.0000000000
d-type shell with K = 1
Exponents Contraction
1.0570000000 1.0000000000
------------------
Atom n. 8
number of shells 6
------------------
s-type shell with K = 5
Exponents Contraction
33.8700000000 0.0060680000
5.0950000000 0.0453080000
1.1590000000 0.2028220000
0.3258000000 0.5039030000
0.1027000000 0.3834210000
s-type shell with K = 1
Exponents Contraction
0.3258000000 1.0000000000
s-type shell with K = 1
Exponents Contraction
0.1027000000 1.0000000000
p-type shell with K = 1
Exponents Contraction
1.4070000000 1.0000000000
p-type shell with K = 1
Exponents Contraction
0.3880000000 1.0000000000
d-type shell with K = 1
Exponents Contraction
1.0570000000 1.0000000000
------------------
Number of shells 64
------------------
------------------
Number of basis functions 200
------------------
Scaling integrals by 1.0000000000000000
Total CPU time for reading integrals = 300.928 seconds
Lowdin orthogonalization
************************************************
* Unrestricted Hartree-Fock calculation *
************************************************
----------------------------------------------------------
| # | E(UHF) | Ex(UHF) | Conv |
----------------------------------------------------------
| 1 | -121.2550100876 | -29.1886527977 | 1.000000 |
| 2 | -125.8811312065 | -18.9579785302 | 0.540701 |
| 3 | -153.5182902175 | -22.3599978885 | 0.060036 |
| 4 | -153.6803438076 | -22.2452072056 | 0.026338 |
| 5 | -153.6989029910 | -22.2059957738 | 0.012973 |
| 6 | -153.7029081441 | -22.1743216538 | 0.006621 |
| 7 | -153.7043754082 | -22.1562239088 | 0.004510 |
| 8 | -153.7052546103 | -22.1309824595 | 0.002123 |
| 9 | -153.7054417195 | -22.1295613291 | 0.000589 |
| 10 | -153.7054766043 | -22.1290448875 | 0.000235 |
| 11 | -153.7054791381 | -22.1296888472 | 0.000109 |
| 12 | -153.7054799855 | -22.1295129927 | 0.000070 |
| 13 | -153.7054803096 | -22.1296740433 | 0.000038 |
| 14 | -153.7054803879 | -22.1295693682 | 0.000047 |
| 15 | -153.7054799110 | -22.1302416566 | 0.000130 |
| 16 | -153.7054804170 | -22.1297774542 | 0.000039 |
| 17 | -153.7054804203 | -22.1297254664 | 0.000030 |
| 18 | -153.7054804260 | -22.1297457151 | 0.000032 |
| 19 | -153.7054804025 | -22.1297921830 | 0.000044 |
| 20 | -153.7054804183 | -22.1297618987 | 0.000037 |
| 21 | -153.7054804178 | -22.1297632457 | 0.000036 |
| 22 | -153.7054804512 | -22.1296989895 | 0.000016 |
| 23 | -153.7054804584 | -22.1296452980 | 0.000021 |
| 24 | -153.7054804596 | -22.1296491238 | 0.000020 |
| 25 | -153.7054804593 | -22.1296475338 | 0.000020 |
| 26 | -153.7054804606 | -22.1296512104 | 0.000019 |
| 27 | -153.7054804621 | -22.1296552016 | 0.000018 |
| 28 | -153.7054804710 | -22.1297455327 | 0.000016 |
| 29 | -153.7054804763 | -22.1296854654 | 0.000007 |
| 30 | -153.7054804774 | -22.1297013734 | 0.000003 |
| 31 | -153.7054804777 | -22.1296996017 | 0.000004 |
| 32 | -153.7054804779 | -22.1297010109 | 0.000003 |
| 33 | -153.7054804778 | -22.1296980101 | 0.000004 |
| 34 | -153.7054804782 | -22.1297069183 | 0.000001 |
| 35 | -153.7054804782 | -22.1297090916 | 0.000002 |
| 36 | -153.7054804782 | -22.1297094528 | 0.000002 |
| 37 | -153.7054804782 | -22.1297101186 | 0.000002 |
| 38 | -153.7054804783 | -22.1297068539 | 0.000001 |
| 39 | -153.7054804783 | -22.1297051240 | 0.000001 |
| 40 | -153.7054804783 | -22.1297063336 | 0.000001 |
| 41 | -153.7054804783 | -22.1297052548 | 0.000001 |
| 42 | -153.7054804783 | -22.1297057991 | 0.000001 |
| 43 | -153.7054804783 | -22.1297082779 | 0.000001 |
| 44 | -153.7054804783 | -22.1297089997 | 0.000001 |
| 45 | -153.7054804784 | -22.1297080549 | 0.000000 |
| 46 | -153.7054804784 | -22.1297070686 | 0.000001 |
| 47 | -153.7054804784 | -22.1297079355 | 0.000000 |
| 48 | -153.7054804784 | -22.1297075525 | 0.000001 |
| 49 | -153.7054804784 | -22.1297085245 | 0.000000 |
| 50 | -153.7054804784 | -22.1297085210 | 0.000000 |
| 51 | -153.7054804784 | -22.1297087681 | 0.000000 |
----------------------------------------------------------
-------------------------------------------------
Summary
-------------------------------------------------
One-electron energy: -403.2156173960 au
One-electron a energy: -211.4083272254 au
One-electron b energy: -191.8072901706 au
Kinetic energy: 153.5114468504 au
Kinetic a energy: 78.0259157278 au
Kinetic b energy: 75.4855311226 au
Potential energy: -556.7270642464 au
Potential a energy: -289.4342429533 au
Potential b energy: -267.2928212931 au
-------------------------------------------------
Two-electron energy: 150.0169556390 au
Two-electron aa energy: 36.7925770028 au
Two-electron ab energy: 85.7148672555 au
Two-electron bb energy: 27.5095113807 au
Hartree energy: 172.1466644070 au
Hartree aa energy: 48.2879160332 au
Hartree ab energy: 85.7148672555 au
Hartree bb energy: 38.1438811184 au
Exchange energy: -22.1297087681 au
Exchange a energy: -11.4953390304 au
Exchange b energy: -10.6343697377 au
-------------------------------------------------
Electronic energy: -253.1986617570 au
Nuclear repulsion: 99.4931812786 au
UHF energy: -153.7054804784 au
-------------------------------------------------
UHF HOMO a energy: -7.864099 eV
UHF LUMO a energy: 4.380461 eV
UHF HOMOa-LUMOa gap: 12.244560 eV
-------------------------------------------------
UHF HOMO b energy: -10.411570 eV
UHF LUMO b energy: 2.684550 eV
UHF HOMOb-LUMOb gap : 13.096120 eV
-------------------------------------------------
S (exact) : 3.000000
S : 3.011584
<S**2> (exact) : 2.000000
<S**2> : 2.017409
-------------------------------------------------
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 0.49878033 0.70601424 -0.00000007 -0.49967552 0.01609265
2 -0.00102837 -0.00024186 0.00000000 -0.00075858 -0.41627271
3 0.00306385 0.00592015 -0.00000000 -0.00520733 0.00715541
4 -0.00184105 -0.00780120 0.00000000 0.02504967 0.09905391
5 0.00092680 -0.00001229 -0.00082995 0.00057466 -0.12159725
6 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
7 0.00092680 -0.00001229 0.00082995 0.00057466 -0.12159725
8 -0.00245708 -0.00185521 0.00116479 0.00005699 0.03332718
9 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
10 -0.00245708 -0.00185521 -0.00116479 0.00005699 0.03332718
11 -0.00042770 -0.00147778 0.00010695 0.00554820 0.03875910
12 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
13 -0.00042770 -0.00147778 -0.00010695 0.00554820 0.03875910
14 0.00044962 0.00102681 -0.00006890 -0.00076533 -0.00590394
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
16 0.00021765 0.00028363 0.00000000 -0.00017153 -0.00414422
17 0.00038418 0.00103429 -0.00000000 -0.00096498 0.00381926
18 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
19 0.00044962 0.00102681 0.00006890 -0.00076533 -0.00590394
20 0.00189585 0.00688531 0.00018197 -0.00580322 -0.00041339
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
22 0.00062771 0.00362526 -0.00000000 -0.00184198 -0.00394277
23 0.00139340 0.00351605 -0.00000000 -0.00416537 0.00399849
24 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
25 0.00189585 0.00688531 -0.00018197 -0.00580322 -0.00041339
26 0.00047974 0.00001925 -0.00005884 0.00024100 -0.00998279
27 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
28 0.00004270 -0.00049720 0.00022722 0.00042936 -0.00216334
29 0.00026698 0.00003237 -0.00012899 0.00003036 -0.00168692
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
31 0.00004270 -0.00049720 -0.00022722 0.00042936 -0.00216334
32 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
33 0.00026698 0.00003237 0.00012899 0.00003036 -0.00168692
34 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
35 0.00047974 0.00001925 0.00005884 0.00024100 -0.00998279
36 0.49873849 0.00000007 0.70601424 0.49971727 0.01609266
37 -0.00102844 0.00000000 -0.00024186 0.00075849 -0.41627274
38 0.00306342 0.00000000 0.00592016 0.00520759 0.00715542
39 -0.00183895 -0.00000000 -0.00780120 -0.02504983 0.09905387
40 0.00092684 -0.00082995 -0.00001229 -0.00057458 -0.12159725
41 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
42 -0.00092684 -0.00082995 0.00001229 0.00057458 0.12159725
43 -0.00245708 0.00116479 -0.00185521 -0.00005720 0.03332717
44 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
45 0.00245708 0.00116479 0.00185521 0.00005720 -0.03332717
46 -0.00042723 0.00010695 -0.00147778 -0.00554823 0.03875908
47 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
48 0.00042723 0.00010695 0.00147778 0.00554823 -0.03875908
49 0.00044955 -0.00006890 0.00102681 0.00076536 -0.00590394
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
51 -0.00021763 0.00000000 -0.00028362 -0.00017154 0.00414422
52 0.00038410 0.00000000 0.00103429 0.00096502 0.00381925
53 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
54 0.00044955 0.00006890 0.00102681 0.00076536 -0.00590394
55 0.00189536 0.00018197 0.00688531 0.00580338 -0.00041338
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 -0.00062756 -0.00000000 -0.00362526 -0.00184203 0.00394274
58 0.00139305 0.00000000 0.00351605 0.00416549 0.00399848
59 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
60 0.00189536 -0.00018197 0.00688531 0.00580338 -0.00041338
61 0.00047976 -0.00005884 0.00001925 -0.00024096 -0.00998279
62 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
63 -0.00004273 -0.00022722 0.00049720 0.00042936 0.00216334
64 0.00026699 -0.00012899 0.00003237 -0.00003033 -0.00168692
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
66 0.00004273 -0.00022722 -0.00049720 -0.00042936 -0.00216334
67 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
68 -0.00026699 -0.00012899 -0.00003237 0.00003033 0.00168692
69 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
70 -0.00047976 -0.00005884 -0.00001925 0.00024096 0.00998279
71 0.49873849 -0.00000007 -0.70601424 0.49971727 0.01609266
72 -0.00102844 0.00000000 0.00024186 0.00075849 -0.41627274
73 0.00306342 -0.00000000 -0.00592016 0.00520759 0.00715542
74 -0.00183895 0.00000000 0.00780120 -0.02504983 0.09905387
75 -0.00092684 -0.00082995 -0.00001229 0.00057458 0.12159725
76 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
77 0.00092684 -0.00082995 0.00001229 -0.00057458 -0.12159725
78 0.00245708 0.00116479 -0.00185521 0.00005720 -0.03332717
79 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
80 -0.00245708 0.00116479 0.00185521 -0.00005720 0.03332717
81 0.00042723 0.00010695 -0.00147778 0.00554823 -0.03875908
82 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
83 -0.00042723 0.00010695 0.00147778 -0.00554823 0.03875908
84 0.00044955 0.00006890 -0.00102681 0.00076536 -0.00590394
85 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
86 -0.00021763 0.00000000 0.00028362 -0.00017154 0.00414422
87 0.00038410 -0.00000000 -0.00103429 0.00096502 0.00381925
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174 0.01501269 -0.23162631 0.13934781 0.04913169 0.07843240
175 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
176 -0.01501269 -0.23162631 0.13924541 -0.04942117 0.07843240
177 0.50652264 -2.54885476 3.31346725 -0.39752336 -2.45160943
178 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
179 -0.50652264 -2.54885476 3.31428623 0.39063641 -2.45160943
180 0.11548862 -0.28924327 0.10771084 -0.02166711 0.03406067
181 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
182 0.00000000 -0.45342966 0.38815527 -0.00040334 -0.01784807
183 0.00000000 0.05188305 -0.18599300 0.00019327 -0.01625246
184 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
185 -0.11548862 -0.28924327 0.10775563 0.02144321 0.03406067
186 0.00000000 -0.47230622 0.00029939 0.28811776 -0.21707459
187 0.00000000 -6.93873628 -0.01160653 -11.16970975 10.29495550
188 0.00000000 -0.36556360 -0.00070506 -0.67852696 0.60075815
189 0.01501269 0.23162631 0.04942117 0.13924541 0.07843240
190 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
191 0.01501269 -0.23162631 0.04913169 -0.13934781 -0.07843240
192 0.50652265 2.54885477 -0.39063641 3.31428624 -2.45160943
193 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
194 0.50652265 -2.54885477 -0.39752336 -3.31346726 2.45160943
195 -0.11548862 -0.28924327 0.02144321 -0.10775563 -0.03406067
196 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
197 0.00000000 0.45342966 0.00040334 0.38815527 -0.01784807
198 0.00000000 0.05188305 0.00019327 0.18599300 0.01625246
199 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
200 0.11548862 -0.28924327 -0.02166711 -0.10771084 -0.03406067
-----------------------------------------
UHF spin-down orbital coefficients
-----------------------------------------
1 2 3 4 5
1 0.49903942 -0.70641442 -0.00000010 0.49983631 0.01797785
2 -0.00165478 0.00103422 0.00000000 -0.00018245 -0.40154019
3 0.00249656 -0.00482778 -0.00000000 0.00395646 0.00610928
4 -0.00167290 0.00824398 0.00000000 -0.02147376 0.09563989
5 0.00081573 0.00007569 -0.00084839 -0.00050582 -0.13199199
6 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
7 0.00081573 0.00007569 0.00084839 -0.00050582 -0.13199199
8 -0.00225661 0.00133167 0.00115661 -0.00010569 0.04190319
9 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
10 -0.00225661 0.00133167 -0.00115661 -0.00010569 0.04190319
11 -0.00045738 0.00160954 0.00003847 -0.00460191 0.03820356
12 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
13 -0.00045738 0.00160954 -0.00003847 -0.00460191 0.03820356
14 0.00085225 -0.00159843 -0.00002944 0.00114980 -0.00900745
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
16 0.00022351 -0.00032133 0.00000000 0.00018982 -0.00399936
17 0.00002160 -0.00044019 0.00000000 0.00045862 0.00924312
18 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
19 0.00085225 -0.00159843 0.00002944 0.00114980 -0.00900745
20 0.00199968 -0.00640190 0.00034768 0.00496940 -0.00928611
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
22 0.00067298 -0.00301645 -0.00000000 0.00098407 -0.00978067
23 0.00149839 -0.00358359 -0.00000000 0.00372838 0.01320870
24 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
25 0.00199968 -0.00640190 -0.00034768 0.00496940 -0.00928611
26 0.00035533 -0.00001258 0.00004951 0.00000665 -0.00994361
27 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
28 -0.00001698 0.00056342 0.00020905 -0.00049046 -0.00160141
29 0.00024588 -0.00003181 -0.00011545 -0.00000845 -0.00121287
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
31 -0.00001698 0.00056342 -0.00020905 -0.00049046 -0.00160141
32 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
33 0.00024588 -0.00003181 0.00011545 -0.00000845 -0.00121287
34 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
35 0.00035533 -0.00001258 -0.00004951 0.00000665 -0.00994361
36 0.49899398 -0.00000010 0.70641442 -0.49988167 0.01797785
37 -0.00165477 0.00000000 -0.00103422 0.00018260 -0.40153999
38 0.00249620 -0.00000000 0.00482778 -0.00395668 0.00610928
39 -0.00167095 0.00000000 -0.00824398 0.02147391 0.09564003
40 0.00081577 0.00084839 -0.00007569 0.00050574 -0.13199197
41 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
42 -0.00081577 0.00084839 0.00007569 -0.00050574 0.13199197
43 -0.00225660 -0.00115661 -0.00133167 0.00010589 0.04190323
44 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
45 0.00225660 -0.00115661 0.00133167 -0.00010589 -0.04190323
46 -0.00045696 -0.00003847 -0.00160954 0.00460195 0.03820362
47 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
48 0.00045696 -0.00003847 0.00160954 -0.00460195 -0.03820362
49 0.00085215 0.00002944 0.00159843 -0.00114988 -0.00900745
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
51 -0.00022349 0.00000000 -0.00032133 0.00018984 0.00399936
52 0.00002156 0.00000000 0.00044019 -0.00045863 0.00924312
53 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
54 0.00085215 -0.00002944 0.00159843 -0.00114988 -0.00900745
55 0.00199923 -0.00034768 0.00640190 -0.00496958 -0.00928612
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 -0.00067289 0.00000000 -0.00301645 0.00098413 0.00978070
58 0.00149805 -0.00000000 0.00358359 -0.00372852 0.01320870
59 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
60 0.00199923 0.00034768 0.00640190 -0.00496958 -0.00928612
61 0.00035533 -0.00004951 0.00001258 -0.00000668 -0.00994361
62 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
63 0.00001694 0.00020905 0.00056342 -0.00049046 0.00160141
64 0.00024588 0.00011545 0.00003181 0.00000843 -0.00121287
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
66 -0.00001694 0.00020905 -0.00056342 0.00049046 -0.00160141
67 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
68 -0.00024588 0.00011545 -0.00003181 -0.00000843 0.00121287
69 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
70 -0.00035533 -0.00004951 -0.00001258 0.00000668 0.00994361
71 0.49899398 0.00000009 -0.70641442 -0.49988167 0.01797785
72 -0.00165477 -0.00000000 0.00103422 0.00018260 -0.40153999
73 0.00249620 0.00000000 -0.00482778 -0.00395668 0.00610928
74 -0.00167095 -0.00000000 0.00824398 0.02147391 0.09564003
75 -0.00081577 0.00084839 -0.00007569 -0.00050574 0.13199197
76 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
77 0.00081577 0.00084839 0.00007569 0.00050574 -0.13199197
78 0.00225660 -0.00115661 -0.00133167 -0.00010589 -0.04190323
79 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
80 -0.00225660 -0.00115661 0.00133167 0.00010589 0.04190323
81 0.00045696 -0.00003847 -0.00160954 -0.00460195 -0.03820362
82 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
83 -0.00045696 -0.00003847 0.00160954 0.00460195 0.03820362
84 0.00085215 -0.00002944 -0.00159843 -0.00114988 -0.00900745
85 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
86 -0.00022349 0.00000000 0.00032133 0.00018984 0.00399936
87 0.00002156 0.00000000 -0.00044019 -0.00045863 0.00924312
88 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
89 0.00085215 0.00002944 -0.00159843 -0.00114988 -0.00900745
90 0.00199923 0.00034768 -0.00640190 -0.00496958 -0.00928612
91 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
92 -0.00067289 -0.00000000 0.00301645 0.00098413 0.00978070
93 0.00149805 0.00000000 -0.00358359 -0.00372852 0.01320870
94 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
95 0.00199923 -0.00034768 -0.00640190 -0.00496958 -0.00928612
96 -0.00035533 -0.00004951 0.00001258 0.00000668 0.00994361
97 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
98 -0.00001694 0.00020905 0.00056342 0.00049046 -0.00160141
99 -0.00024588 0.00011545 0.00003181 -0.00000843 0.00121287
100 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
101 0.00001694 0.00020905 -0.00056342 -0.00049046 0.00160141
102 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
103 0.00024588 0.00011545 -0.00003181 0.00000843 -0.00121287
104 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
105 0.00035533 -0.00004951 -0.00001258 -0.00000668 -0.00994361
106 0.49903942 0.70641442 0.00000010 0.49983631 0.01797785
107 -0.00165478 -0.00103422 -0.00000000 -0.00018245 -0.40154019
108 0.00249656 0.00482778 0.00000000 0.00395646 0.00610928
109 -0.00167290 -0.00824398 -0.00000000 -0.02147376 0.09563989
110 -0.00081573 0.00007569 -0.00084839 0.00050582 0.13199199
111 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
112 -0.00081573 0.00007569 0.00084839 0.00050582 0.13199199
113 0.00225661 0.00133167 0.00115661 0.00010569 -0.04190319
114 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
115 0.00225661 0.00133167 -0.00115661 0.00010569 -0.04190319
116 0.00045738 0.00160954 0.00003847 0.00460191 -0.03820356
117 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
118 0.00045738 0.00160954 -0.00003847 0.00460191 -0.03820356
119 0.00085225 0.00159843 0.00002944 0.00114980 -0.00900745
120 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
121 0.00022351 0.00032133 0.00000000 0.00018982 -0.00399936
122 0.00002160 0.00044019 0.00000000 0.00045862 0.00924312
123 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
124 0.00085225 0.00159843 -0.00002944 0.00114980 -0.00900745
125 0.00199968 0.00640190 -0.00034768 0.00496940 -0.00928611
126 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
127 0.00067298 0.00301645 0.00000000 0.00098407 -0.00978067
128 0.00149839 0.00358359 0.00000000 0.00372838 0.01320870
129 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
130 0.00199968 0.00640190 0.00034768 0.00496940 -0.00928611
131 -0.00035533 -0.00001258 0.00004951 -0.00000665 0.00994361
132 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
133 0.00001698 0.00056342 0.00020905 0.00049046 0.00160141
134 -0.00024588 -0.00003181 -0.00011545 0.00000845 0.00121287
135 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
136 0.00001698 0.00056342 -0.00020905 0.00049046 0.00160141
137 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
138 -0.00024588 -0.00003181 0.00011545 0.00000845 0.00121287
139 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
140 -0.00035533 -0.00001258 -0.00004951 -0.00000665 0.00994361
141 0.00093961 0.00095982 0.00000000 0.00092685 -0.08636858
142 -0.00341227 -0.00857377 -0.00000000 -0.00474725 0.04862995
143 -0.00028220 -0.00048018 0.00000000 -0.00124487 0.03139966
144 0.00010229 0.00023437 -0.00003775 0.00014107 0.00150900
145 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
146 0.00010229 0.00023437 0.00003775 0.00014107 0.00150900
147 0.00098571 0.00229407 -0.00002095 0.00113730 -0.00670950
148 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
149 0.00098571 0.00229407 0.00002095 0.00113730 -0.00670950
150 -0.00009230 -0.00015750 0.00005520 -0.00002472 -0.00021586
151 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
152 -0.00025365 -0.00041850 0.00000000 -0.00022954 0.00136446
153 0.00014653 0.00015983 0.00000000 0.00013905 -0.00053529
154 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
155 -0.00009230 -0.00015750 -0.00005520 -0.00002472 -0.00021586
156 0.00093953 -0.00000000 0.00095982 -0.00092693 -0.08636855
157 -0.00341184 0.00000000 -0.00857377 0.00474756 0.04863000
158 -0.00028209 0.00000000 -0.00048018 0.00124489 0.03139967
159 -0.00010228 0.00003775 -0.00023437 0.00014108 -0.00150900
160 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
161 0.00010228 0.00003775 0.00023437 -0.00014108 0.00150900
162 -0.00098560 0.00002095 -0.00229407 0.00113739 0.00670952
163 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
164 0.00098560 0.00002095 0.00229407 -0.00113739 -0.00670952
165 -0.00009230 0.00005520 -0.00015750 0.00002473 -0.00021586
166 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
167 0.00025362 0.00000000 0.00041850 -0.00022957 -0.00136446
168 0.00014652 0.00000000 0.00015983 -0.00013906 -0.00053529
169 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
170 -0.00009230 -0.00005520 -0.00015750 0.00002473 -0.00021586
171 0.00093961 -0.00095982 -0.00000000 0.00092685 -0.08636858
172 -0.00341227 0.00857377 0.00000000 -0.00474725 0.04862995
173 -0.00028220 0.00048018 0.00000000 -0.00124487 0.03139966
174 -0.00010229 0.00023437 -0.00003775 -0.00014107 -0.00150900
175 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
176 -0.00010229 0.00023437 0.00003775 -0.00014107 -0.00150900
177 -0.00098571 0.00229407 -0.00002095 -0.00113730 0.00670950
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179 -0.00098571 0.00229407 0.00002095 -0.00113730 0.00670950
180 -0.00009230 0.00015750 -0.00005520 -0.00002472 -0.00021586
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182 -0.00025365 0.00041850 0.00000000 -0.00022954 0.00136446
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185 -0.00009230 0.00015750 0.00005520 -0.00002472 -0.00021586
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187 -0.00341184 -0.00000000 0.00857377 0.00474756 0.04863000
188 -0.00028209 0.00000000 0.00048018 0.00124489 0.03139967
189 0.00010228 0.00003775 -0.00023437 -0.00014108 0.00150900
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191 -0.00010228 0.00003775 0.00023437 0.00014108 -0.00150900
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194 -0.00098560 0.00002095 0.00229407 0.00113739 0.00670952
195 -0.00009230 -0.00005520 0.00015750 0.00002473 -0.00021586
196 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
197 0.00025362 0.00000000 -0.00041850 -0.00022957 -0.00136446
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199 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
200 -0.00009230 0.00005520 0.00015750 0.00002473 -0.00021586
6 7 8 9 10
1 0.01188848 0.00000008 0.00160390 -0.00432917 0.00000000
2 -0.55720743 -0.00000380 -0.09019520 0.29082370 0.00000000
3 -0.00010502 -0.00000000 0.00284072 0.00354005 0.00000000
4 0.08892731 0.00000061 -0.01662093 -0.12585394 0.00000000
5 0.05209371 -0.18566033 0.26029897 -0.16823494 -0.34940306
6 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
7 0.05209117 0.18566104 0.26029897 -0.16823494 0.34940306
8 -0.00281371 0.02806903 -0.03162977 0.02101814 0.02658728
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10 -0.00281333 -0.02806907 -0.03162977 0.02101814 -0.02658728
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26 -0.00239687 -0.00716812 0.00618593 -0.00341111 -0.00810764
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38 -0.00000000 0.00010501 0.00284076 -0.00354001 0.00000000
39 0.00000061 -0.08892734 -0.01662243 0.12585381 -0.00000000
40 0.18566093 -0.05209119 0.26029693 0.16823791 -0.34940286
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48 -0.04686924 -0.01404825 0.05625765 -0.00236247 0.05507289
49 0.01059991 0.00991913 0.00019414 -0.00432556 -0.01343040
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
51 0.00000001 -0.00167084 0.00068273 0.00911908 0.00000000
52 0.00000005 -0.00803221 0.00135173 0.00291113 0.00000000
53 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
54 -0.01060004 0.00991898 0.00019414 -0.00432556 0.01343040
55 0.00857725 0.03260224 -0.00001986 -0.01516579 -0.01005909
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57 0.00000012 -0.01754356 -0.00085748 0.02078445 0.00000000
58 0.00000007 -0.01050163 0.00447340 -0.00029488 0.00000000
59 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
60 -0.00857770 0.03260212 -0.00001986 -0.01516579 0.01005909
61 0.00716809 0.00239698 0.00618589 0.00341118 -0.00810764
62 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
63 0.00137218 0.00573217 -0.00564354 -0.00315105 -0.00314196
64 -0.00007786 -0.00024119 -0.00113847 -0.00022057 0.00157837
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
66 0.00137226 -0.00573215 0.00564354 0.00315105 -0.00314196
67 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
68 -0.00007786 0.00024119 0.00113847 0.00022057 0.00157837
69 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
70 0.00716812 -0.00239688 -0.00618589 -0.00341118 -0.00810764
71 -0.00000008 0.01188848 0.00160385 0.00432919 0.00000000
72 0.00000380 -0.55720724 -0.09019175 -0.29082477 0.00000000
73 0.00000000 -0.00010501 0.00284076 -0.00354001 0.00000000
74 -0.00000061 0.08892734 -0.01662243 0.12585381 -0.00000000
75 0.18566093 -0.05209119 -0.26029693 -0.16823791 0.34940286
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90 -4.37178990 0.13239559 2.61851661 3.22895484 -4.38484102
91 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
92 0.00000000 -2.01836218 -0.00422299 -4.24863141 7.02840257
93 0.00000000 -1.26345626 -0.00159340 -1.60307126 1.24370181
94 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
95 4.37178990 0.13239559 -2.61209250 3.23415388 -4.38484102
96 -3.28995410 -1.16243837 0.57362783 -0.09554503 -0.27273847
97 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
98 -1.38091089 0.23829419 0.62159955 -0.46093925 0.14403297
99 -1.62810323 -0.79860591 0.62109556 0.09178984 -0.25499651
100 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
101 -1.38091089 -0.23829419 0.62251463 0.45970265 -0.14403297
102 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
103 -1.62810323 0.79860591 0.62091186 -0.09302435 0.25499651
104 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
105 -3.28995410 1.16243837 0.57381663 0.09440451 0.27273847
106 0.00000000 4.25308010 8.09494090 -0.00804609 8.08403869
107 0.00000000 14.53341202 27.78650654 -0.02761883 27.97497795
108 -0.00000000 -3.19583664 -4.83860173 0.00480940 -3.96181195
109 0.00000000 -3.74979145 -7.08663945 0.00704387 -12.66740595
110 4.70262518 -1.61901173 0.56011326 1.42395995 1.00258977
111 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
112 -4.70262518 -1.61901173 0.55728142 -1.42507061 1.00258977
113 -14.28949881 6.62360132 0.16355685 -4.80590816 -3.72836406
114 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
115 14.28949881 6.62360132 0.17311033 4.80557353 -3.72836406
116 -1.83415205 0.94313949 0.28448287 -1.26447532 1.07759256
117 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
118 1.83415205 0.94313948 0.28699599 1.26390729 1.07759256
119 -0.14409603 -0.91141054 -1.59931354 0.19925226 -1.66283435
120 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
121 0.00000000 0.29180997 0.01028375 -0.00001022 -0.15534671
122 0.00000000 -1.25415386 -2.05519584 0.00204279 -1.78565239
123 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
124 0.14409603 -0.91141054 -1.59970648 -0.19607255 -1.66283435
125 4.37178988 0.13239562 3.23415387 2.61209250 4.38484102
126 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
127 -0.00000000 2.01836220 4.24863139 -0.00422299 7.02840256
128 0.00000000 -1.26345626 -1.60307126 0.00159340 -1.24370180
129 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
130 -4.37178988 0.13239562 3.22895483 -2.61851661 4.38484102
131 3.28995409 -1.16243831 -0.09440451 0.57381662 0.27273847
132 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
133 -1.38091088 -0.23829417 0.45970264 -0.62251463 0.14403297
134 1.62810322 -0.79860589 0.09302435 0.62091186 0.25499651
135 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
136 1.38091088 -0.23829417 0.46093925 0.62159954 0.14403297
137 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
138 -1.62810322 -0.79860589 0.09178984 -0.62109556 0.25499651
139 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
140 -3.28995409 -1.16243831 -0.09554503 -0.57362782 0.27273847
141 0.00000000 -0.47344369 0.28717262 -0.00028544 0.21682518
142 0.00000000 -6.93541864 -11.16566355 0.01109829 -10.29474855
143 0.00000000 -0.36506668 -0.67809321 0.00067400 -0.60067121
144 -0.01499281 0.23171706 0.13942442 0.04911947 -0.07840612
145 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
146 0.01499281 0.23171706 0.13932650 -0.04939654 -0.07840612
147 -0.50629305 2.54788493 3.31242011 -0.39737239 2.45157969
148 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
149 0.50629305 2.54788493 3.31320351 0.39078675 2.45157969
150 0.11535973 -0.28928061 -0.10776788 0.02167225 0.03402692
151 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
152 0.00000000 -0.45320781 -0.38801912 0.00038568 -0.01784744
153 0.00000000 0.05169365 0.18583613 -0.00018471 -0.01627914
154 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
155 -0.11535973 -0.28928061 -0.10781075 -0.02145797 0.03402692
156 0.00000000 -0.47344369 -0.00028544 -0.28717261 -0.21682517
157 -0.00000000 -6.93541868 0.01109829 11.16566356 10.29474857
158 -0.00000000 -0.36506669 0.00067400 0.67809322 0.60067121
159 -0.01499280 -0.23171706 0.04939654 0.13932650 -0.07840611
160 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
161 -0.01499280 0.23171706 0.04911947 -0.13942442 0.07840611
162 -0.50629306 -2.54788494 -0.39078675 3.31320352 2.45157970
163 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
164 -0.50629306 2.54788494 -0.39737239 -3.31242011 -2.45157970
165 -0.11535973 -0.28928061 -0.02145797 0.10781075 -0.03402692
166 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
167 0.00000000 0.45320782 -0.00038568 -0.38801913 -0.01784744
168 0.00000000 0.05169365 -0.00018471 -0.18583613 0.01627914
169 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
170 0.11535973 -0.28928061 0.02167225 0.10776788 -0.03402692
171 0.00000000 -0.47344369 -0.28717262 0.00028544 0.21682518
172 -0.00000000 -6.93541864 11.16566355 -0.01109829 -10.29474855
173 0.00000000 -0.36506668 0.67809321 -0.00067400 -0.60067121
174 0.01499281 -0.23171706 0.13942442 0.04911947 0.07840612
175 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
176 -0.01499281 -0.23171706 0.13932650 -0.04939654 0.07840612
177 0.50629305 -2.54788493 3.31242011 -0.39737239 -2.45157969
178 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
179 -0.50629305 -2.54788493 3.31320351 0.39078675 -2.45157969
180 0.11535973 -0.28928061 0.10776788 -0.02167225 0.03402692
181 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
182 0.00000000 -0.45320781 0.38801912 -0.00038568 -0.01784744
183 0.00000000 0.05169365 -0.18583613 0.00018471 -0.01627914
184 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
185 -0.11535973 -0.28928061 0.10781075 0.02145797 0.03402692
186 0.00000000 -0.47344369 0.00028544 0.28717261 -0.21682517
187 0.00000000 -6.93541868 -0.01109829 -11.16566356 10.29474857
188 0.00000000 -0.36506669 -0.00067400 -0.67809321 0.60067121
189 0.01499280 0.23171706 0.04939654 0.13932650 0.07840611
190 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
191 0.01499280 -0.23171706 0.04911947 -0.13942442 -0.07840611
192 0.50629306 2.54788494 -0.39078675 3.31320352 -2.45157970
193 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
194 0.50629306 -2.54788494 -0.39737239 -3.31242011 2.45157970
195 -0.11535973 -0.28928061 0.02145797 -0.10781075 -0.03402692
196 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
197 0.00000000 0.45320782 0.00038568 0.38801913 -0.01784744
198 0.00000000 0.05169365 0.00018471 0.18583613 0.01627914
199 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
200 0.11535973 -0.28928061 -0.02167225 -0.10776788 -0.03402692
---------------------------------------
UHF spin-up orbital energies
---------------------------------------
1
1 -11.24648063
2 -11.24556108
3 -11.24556092
4 -11.24454773
5 -1.18965073
6 -0.89547848
7 -0.89547846
8 -0.71570366
9 -0.70574263
10 -0.56448765
11 -0.55029992
12 -0.51565769
13 -0.51565764
14 -0.28900040
15 -0.28900032
16 0.16097898
17 0.16940463
18 0.17380338
19 0.17380339
20 0.17997405
21 0.29591449
22 0.29709326
23 0.29709326
24 0.36624176
25 0.38163554
26 0.42579142
27 0.45949086
28 0.45949087
29 0.47048927
30 0.47048929
31 0.48751162
32 0.51108414
33 0.56080684
34 0.58177599
35 0.59448333
36 0.59448334
37 0.60538824
38 0.64532521
39 0.64532521
40 0.71879092
41 0.72513229
42 0.75949143
43 0.84689523
44 0.84689524
45 0.89125585
46 0.89125587
47 0.93580032
48 1.04566051
49 1.07168317
50 1.08547616
51 1.09786041
52 1.16343959
53 1.16343960
54 1.17152431
55 1.19756835
56 1.19756836
57 1.20223472
58 1.27410631
59 1.27410631
60 1.35076963
61 1.35274538
62 1.35274538
63 1.38039027
64 1.45858202
65 1.49845521
66 1.50581777
67 1.51742500
68 1.51742500
69 1.52890536
70 1.52890538
71 1.61121224
72 1.64627513
73 1.79965456
74 1.80286658
75 1.82749780
76 1.85959747
77 1.89377470
78 1.89377470
79 2.07942289
80 2.07942292
81 2.08723237
82 2.24364069
83 2.39491721
84 2.39491723
85 2.62755544
86 2.64489771
87 2.66264281
88 2.66367621
89 2.68390092
90 2.68390095
91 2.69521243
92 2.75168417
93 2.79886863
94 2.84585586
95 2.84585586
96 2.92765225
97 2.92765225
98 3.03797157
99 3.03797158
100 3.05268900
101 3.10597085
102 3.17778999
103 3.20507159
104 3.20820690
105 3.20820690
106 3.23095923
107 3.30131115
108 3.30131117
109 3.32052390
110 3.37343486
111 3.38697013
112 3.38697014
113 3.42063745
114 3.44303795
115 3.44303797
116 3.45804588
117 3.46017441
118 3.48276433
119 3.48276434
120 3.54710938
121 3.61017754
122 3.62025106
123 3.68242638
124 3.68242640
125 3.80467070
126 3.80789084
127 3.80789085
128 3.83836790
129 3.84022198
130 3.87808525
131 3.87808526
132 3.88102199
133 3.91275947
134 3.91275947
135 3.91973450
136 3.92643475
137 4.07664679
138 4.08107282
139 4.08107283
140 4.13735930
141 4.16454144
142 4.16454147
143 4.16783388
144 4.23950525
145 4.23950525
146 4.28138090
147 4.28567601
148 4.31406454
149 4.32924976
150 4.32924979
151 4.49960873
152 4.56382260
153 4.64918371
154 4.65867108
155 4.65867109
156 4.68914967
157 4.68914967
158 4.76752674
159 4.77482823
160 4.98216757
161 5.01401526
162 5.01401526
163 5.02290701
164 5.11929510
165 5.15396465
166 5.17339790
167 5.17339792
168 5.27284568
169 5.28887045
170 5.36336958
171 5.43812006
172 5.43812009
173 5.47293506
174 5.48268430
175 5.48268432
176 5.55865635
177 5.60529559
178 6.06653189
179 6.06653190
180 6.08164256
181 6.11852648
182 6.59651023
183 6.68703684
184 6.70418297
185 6.70418298
186 7.29318915
187 7.29318918
188 8.00699585
189 8.20726664
190 8.39600992
191 8.39600993
192 8.69090778
193 8.69090785
194 8.92015618
195 9.90183428
196 9.99245679
197 11.97868924
198 17.61160299
199 17.61160305
200 30.83265626
---------------------------------------
UHF spin-down orbital energies
---------------------------------------
1
1 -11.23580087
2 -11.23483990
3 -11.23483973
4 -11.23396924
5 -1.14252831
6 -0.84187642
7 -0.84187629
8 -0.69314773
9 -0.68840148
10 -0.53350393
11 -0.50499983
12 -0.50499982
13 -0.38261814
14 0.09865541
15 0.09865556
16 0.16429114
17 0.17850350
18 0.17850351
19 0.18438844
20 0.30111613
21 0.30465232
22 0.30465234
23 0.30924672
24 0.37079079
25 0.41254120
26 0.43007924
27 0.49806561
28 0.49806564
29 0.50898807
30 0.51264404
31 0.51832650
32 0.51832659
33 0.59203316
34 0.61016601
35 0.61016602
36 0.61998484
37 0.63616342
38 0.65460613
39 0.65460616
40 0.72882556
41 0.76153917
42 0.82587551
43 0.85250010
44 0.85250010
45 0.91875985
46 0.91875986
47 0.95184651
48 1.06687323
49 1.08521428
50 1.10032015
51 1.10140678
52 1.17208785
53 1.17208787
54 1.18484825
55 1.21852465
56 1.23219800
57 1.23219803
58 1.28148670
59 1.28148672
60 1.35452907
61 1.37109826
62 1.37109829
63 1.38245778
64 1.48320669
65 1.50976986
66 1.51236308
67 1.53489122
68 1.53489127
69 1.54262843
70 1.54262847
71 1.62656803
72 1.67813032
73 1.80571141
74 1.80692805
75 1.83479354
76 1.90128117
77 1.90649219
78 1.90649219
79 2.09320900
80 2.12269980
81 2.12269989
82 2.26871726
83 2.40208983
84 2.40208984
85 2.63646272
86 2.65474154
87 2.69374748
88 2.69388638
89 2.69983405
90 2.69983410
91 2.73195714
92 2.76942730
93 2.81025773
94 2.85558322
95 2.85558325
96 2.95367153
97 2.95367154
98 3.05053737
99 3.05053739
100 3.07080415
101 3.10863308
102 3.18212977
103 3.22537243
104 3.22537244
105 3.22551474
106 3.25418606
107 3.32375181
108 3.32375182
109 3.34376405
110 3.39121366
111 3.40841347
112 3.40841357
113 3.44459046
114 3.46395257
115 3.46400894
116 3.46400897
117 3.49129137
118 3.49994070
119 3.49994074
120 3.55148738
121 3.62011027
122 3.64320132
123 3.68773772
124 3.68773775
125 3.80864029
126 3.81644376
127 3.81644376
128 3.84315808
129 3.86336042
130 3.88568885
131 3.89750665
132 3.89750666
133 3.91700614
134 3.91700616
135 3.93304413
136 3.94192459
137 4.08350031
138 4.08350035
139 4.09014703
140 4.13773745
141 4.16870898
142 4.17891008
143 4.17891013
144 4.24645153
145 4.24645154
146 4.28562562
147 4.29488636
148 4.31674288
149 4.33671453
150 4.33671454
151 4.50543717
152 4.58129988
153 4.65246951
154 4.65922033
155 4.65922033
156 4.70596328
157 4.70596329
158 4.76858674
159 4.77764348
160 4.99972791
161 5.02231465
162 5.02231466
163 5.03377790
164 5.12844130
165 5.15818171
166 5.17353316
167 5.17353316
168 5.27578921
169 5.29915883
170 5.37494227
171 5.44793396
172 5.44793400
173 5.48394721
174 5.48593741
175 5.48593743
176 5.56405608
177 5.60721187
178 6.07012315
179 6.07012315
180 6.09113403
181 6.12112257
182 6.59990507
183 6.68947585
184 6.71073802
185 6.71073803
186 7.29632895
187 7.29632899
188 8.01646996
189 8.21112441
190 8.40013053
191 8.40013053
192 8.70001031
193 8.70001040
194 8.92989630
195 9.90570614
196 9.99559484
197 11.98386320
198 17.61667383
199 17.61667389
200 30.83622174
Total CPU time for UHF = 269.819 seconds
AO to MO transformation... Please be patient
Total CPU time for AO to MO transformation = 7214.819 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 | 0.451217 | 12.278249 |
| 2 | 0.451217 | 12.278252 |
| 3 | 0.463300 | 12.607030 |
| 4 | 0.463663 | 12.616905 |
| 5 | 0.465262 | 12.660431 |
| 6 | 0.465471 | 12.666123 |
| 7 | 0.470461 | 12.801893 |
| 8 | 0.470461 | 12.801896 |
| 9 | 0.471240 | 12.823095 |
| 10 | 0.471240 | 12.823099 |
| 11 | 0.546015 | 14.857834 |
| 12 | 0.546015 | 14.857836 |
| 13 | 0.547968 | 14.910973 |
| 14 | 0.562000 | 15.292792 |
| 15 | 0.562000 | 15.292792 |
| 16 | 0.567768 | 15.449761 |
| 17 | 0.587631 | 15.990250 |
| 18 | 0.588794 | 16.021903 |
| 19 | 0.589596 | 16.043737 |
| 20 | 0.589860 | 16.050911 |
-------------------------------------------------------------
*** 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| -306.032326 -305.741715| 11.753021 11.747316| 0.755632 0.705603| -297.151368 -297.452777|
| 2| -306.007303 -305.715565| 11.693328 11.671419| 0.797899 0.809351| -296.677214 -296.269288|
| 3| -306.007299 -305.715561| 11.693326 11.671418| 0.797898 0.809351| -296.677214 -296.269285|
| 4| -305.979729 -305.691873| 11.753364 11.710390| 0.778515 0.737977| -296.829557 -297.049875|
| 5| -32.372045 -31.089779| 4.694472 3.901193| 0.152140 0.590814| -31.657830 -28.784899|
| 6| -24.367210 -22.908624| 2.783025 1.946306| 0.518604 0.813506| -22.923922 -21.325293|
| 7| -24.367210 -22.908621| 2.783027 1.946305| 0.518601 0.813506| -22.923928 -21.325290|
| 8| -19.475289 -18.861511| 1.285671 0.998609| 0.883680 0.904079| -18.339167 -17.958689|
| 9| -19.204235 -18.732358| 1.110376 0.981066| 0.897270 0.905981| -18.207928 -17.843532|
| 10| -15.360491 -14.517381| 1.714923 0.630902| 0.848013 0.920275| -13.906215 -13.936778|
| 11| -14.974424 -13.741745| 0.670912 0.458512| 0.919829 0.926170| -14.357299 -13.317085|
| 12| -14.031760 -13.741745| 0.489965 0.458512| 0.925909 0.926170| -13.578097 -13.317085|
| 13| -14.031759 -10.411570| 0.489965 -1.021694| 0.925909 0.938420| -13.578096 -11.370347|
| 14| -7.864102 2.684550| -0.015121 -1.927724| 0.933195 0.942851| -7.878213 0.866994|
| 15| -7.864099 2.684554| -0.015122 -1.927724| 0.933195 0.942851| -7.878211 0.866998|
| 16| 4.380461 4.470589| -0.619147 -0.624528| 0.978900 0.979025| 3.774378 3.859161|
| 17| 4.609735 4.857328| -0.996634 -0.598381| 0.945951 0.979555| 3.666969 4.271181|
| 18| 4.729431 4.857328| -0.600367 -0.598381| 0.979048 0.979555| 4.141643 4.271181|
| 19| 4.729431 5.017465| -0.600367 -0.532694| 0.979048 0.981591| 4.141643 4.494578|
| 20| 4.897343 8.193787| -0.532761 -2.167839| 0.981012 0.923248| 4.374699 6.192333|
| 21| 8.052244 8.290012| -1.102692 -0.965412| 0.966523 0.970990| 6.986466 7.352606|
| 22| 8.084319 8.290012| -0.960743 -0.965412| 0.970612 0.970990| 7.151811 7.352607|
| 23| 8.084320 8.415032| -0.960743 -1.133893| 0.970612 0.965208| 7.151811 7.320590|
| 24| 9.965946 10.089731| -1.020308 -1.023322| 0.966474 0.966127| 8.979845 9.101072|
| 25| 10.384832 11.225818| -1.217489 -1.483146| 0.961253 0.956470| 9.214517 9.807233|
| 26| 11.586375 11.703052| -1.224139 -1.184434| 0.961026 0.962553| 10.409945 10.562972|
| 27| 12.503383 13.553056| -1.214906 -1.501894| 0.958068 0.946022| 11.339421 12.132230|
| 28| 12.503383 13.553056| -1.214906 -1.501894| 0.958068 0.946022| 11.339421 12.132231|
| 29| 12.802665 13.850271| -1.327960 -1.509658| 0.953439 0.956766| 11.536536 12.405881|
| 30| 12.802666 13.949755| -1.327960 -1.807907| 0.953439 0.935786| 11.536537 12.257940|
| 31| 13.265867 14.104383| -1.682721 -2.173118| 0.945081 0.933312| 11.675560 12.076186|
| 32| 13.907308 14.104385| -1.563069 -2.173118| 0.956511 0.933312| 12.412215 12.076188|
| 33| 15.260331 16.110043| -1.649503 -1.420304| 0.939130 0.935523| 13.711233 14.781315|
| 34| 15.830931 16.603463| -1.357832 -2.048697| 0.948387 0.905522| 14.543181 14.748323|
| 35| 16.176715 16.603463| -1.854022 -2.048698| 0.920657 0.905522| 14.469797 14.748323|
| 36| 16.176716 16.870647| -1.854022 -1.258120| 0.920657 0.936160| 14.469797 15.692845|
| 37| 16.473453 17.310888| -1.111867 -6.476835| 0.950167 0.075544| 15.416994 16.821599|
| 38| 17.560193 17.812740| -2.104541 -2.203847| 0.882759 0.892491| 15.702392 15.845826|
| 39| 17.560194 17.812741| -2.104541 -2.203847| 0.882759 0.892491| 15.702392 15.845828|
| 40| 19.559297 19.832354| -2.920115 -2.498568| 0.623069 0.351892| 17.739864 18.953128|
| 41| 19.731855 20.722536| -1.970414 -2.172625| 0.926787 0.835265| 17.905701 18.907818|
| 42| 20.666815 22.473217| -1.714844 -2.238906| 0.878488 0.819562| 19.160345 20.638296|
| 43| 23.045193 23.197709| -1.534562 -1.678590| 0.752176 0.675826| 21.890932 22.063275|
| 44| 23.045193 23.197709| -1.534562 -1.678590| 0.752176 0.675825| 21.890933 22.063277|
| 45| 24.252307 25.000729| -1.837931 -1.925498| 0.508293 0.663439| 23.318100 23.723279|
| 46| 24.252308 25.000729| -1.837932 -1.925498| 0.508294 0.663440| 23.318098 23.723277|
| 47| 25.464424 25.901063| -1.896136 -1.845072| 0.797630 0.816901| 23.952009 24.393823|
| 48| 28.453872 29.031099| -3.063533 -3.579891| 0.602684 0.618542| 26.607529 26.816787|
| 49| 29.161984 29.530185| -1.900362 -2.283169| 0.477156 0.526208| 28.255216 28.328762|
| 50| 29.537311 29.941236| -2.198294 -2.035584| 0.640219 0.696980| 28.129923 28.522474|
| 51| 29.874303 29.970805| -2.113539 -2.041725| 0.699257 0.480818| 28.396396 28.989107|
| 52| 31.658804 31.894135| -1.435031 -1.082045| 0.336930 0.182385| 31.175299 31.696786|
| 53| 31.658804 31.894135| -1.435033 -1.082041| 0.336931 0.182384| 31.175297 31.696789|
| 54| 31.878800 32.241363| -2.271023 -2.317078| 0.610265 0.465292| 30.492874 31.163246|
| 55| 32.587495 33.157745| -2.895184 -2.332163| 0.311529 0.436074| 31.685560 32.140748|
| 56| 32.587495 33.529815| -2.895187 -3.258767| 0.311529 0.336866| 31.685561 32.432047|
| 57| 32.714473 33.529816| -2.194681 -3.258768| 0.394699 0.336867| 31.848235 32.432045|
| 58| 34.670199 34.871029| -2.545285 -2.466286| 0.304319 0.238650| 33.895620 34.282449|
| 59| 34.670199 34.871030| -2.545287 -2.466286| 0.304320 0.238649| 33.895617 34.282453|
| 60| 36.756314 36.858613| -2.385047 -2.415439| 0.285082 0.264438| 36.076379 36.219880|
| 61| 36.810077 37.309484| -3.082189 -3.357130| 0.389597 0.388113| 35.609266 36.006539|
| 62| 36.810077 37.309485| -3.082189 -3.357131| 0.389597 0.388112| 35.609265 36.006543|
| 63| 37.562332 37.618592| -3.362816 -3.317776| 0.381755 0.379632| 36.278559 36.359057|
| 64| 39.690038 40.360110| -1.175079 -1.246211| 0.127730 0.159946| 39.539945 40.160784|
| 65| 40.775043 41.082930| -3.662337 -3.436625| 0.170755 0.185660| 40.149680 40.444886|
| 66| 40.975389 41.153496| -3.497739 -3.224253| 0.241094 0.228751| 40.132104 40.415945|
| 67| 41.291237 41.766518| -2.388968 -3.274694| 0.482975 0.198487| 40.137424 41.116535|
| 68| 41.291237 41.766519| -2.388969 -3.274696| 0.482976 0.198487| 40.137424 41.116535|
| 69| 41.603634 41.977058| -3.005406 -2.622284| 0.198548 0.356396| 41.006917 41.042485|
| 70| 41.603635 41.977059| -3.005405 -2.622284| 0.198547 0.356396| 41.006919 41.042486|
| 71| 43.843318 44.261171| -3.093569 -3.301733| 0.376636 0.330270| 42.678169 43.170708|
| 72| 44.797428 45.664252| -2.716767 -2.925769| 0.282647 0.209520| 44.029541 45.051244|
| 73| 48.971095 49.135910| -3.175672 -3.375139| 0.241882 0.150800| 48.202957 48.626939|
| 74| 49.058498 49.169017| -2.278521 -2.491451| 0.227150 0.271894| 48.540933 48.491607|
| 75| 49.728748 49.927275| -4.330568 -4.302693| 0.129027 0.126620| 49.169989 49.382466|
| 76| 50.602225 51.736496| -3.073325 -4.264598| 0.074975 0.152945| 50.371801 51.084249|
| 77| 51.532234 51.878295| -4.907182 -1.329130| 0.072933 0.073840| 51.174340 51.780152|
| 78| 51.532234 51.878295| -4.907190 -1.329138| 0.072932 0.073840| 51.174341 51.780151|
| 79| 56.583979 56.959118| -3.744889 -3.075183| 0.161055 0.133315| 55.980846 56.549151|
| 80| 56.583980 57.761604| -3.744891 -4.585129| 0.161055 0.149067| 55.980847 57.078110|
| 81| 56.796486 57.761606| -2.348577 -4.585133| 0.111367 0.149067| 56.534931 57.078113|
| 82| 61.052573 61.734941| -4.731138 -4.871251| 0.095714 0.090647| 60.599739 61.293379|
| 83| 65.169017 65.364194| -3.453215 -4.240817| 0.112983 0.079026| 64.778863 65.029058|
| 84| 65.169017 65.364194| -3.453213 -4.240818| 0.112983 0.079026| 64.778864 65.029058|
| 85| 71.499425 71.741805| -3.165431 -3.368374| 0.075178 0.080445| 71.261454 71.470836|
| 86| 71.971332 72.239197| -1.981275 -1.778034| 0.135073 0.120677| 71.703717 72.024630|
| 87| 72.454201 73.300602| -3.471478 -2.499196| 0.140254 0.116239| 71.967314 73.010099|
| 88| 72.482322 73.304382| -2.438162 -1.403006| 0.076281 0.099799| 72.296337 73.164364|
| 89| 73.032664 73.466227| -4.199471 -3.137514| 0.082081 0.088895| 72.687967 73.187316|
| 90| 73.032665 73.466228| -4.199474 -3.137512| 0.082081 0.088895| 72.687967 73.187317|
| 91| 73.340466 74.340340| -2.455831 -2.508319| 0.085750 0.089879| 73.129878 74.114896|
| 92| 74.877140 75.359955| -1.946032 -1.683320| 0.107461 0.099975| 74.668017 75.191666|
| 93| 76.161095 76.471008| -4.730973 -3.027438| 0.068295 0.061581| 75.837994 76.284575|
| 94| 77.439682 77.704377| -2.531221 -2.340433| 0.124254 0.101439| 77.125167 77.466966|
| 95| 77.439682 77.704378| -2.531219 -2.340437| 0.124254 0.101439| 77.125168 77.466966|
| 96| 79.665476 80.373496| -2.785963 -2.545697| 0.107273 0.102874| 79.366618 80.111611|
| 97| 79.665476 80.373496| -2.785960 -2.545690| 0.107273 0.102874| 79.366619 80.111610|
| 98| 82.667417 83.009350| -3.566337 -3.556410| 0.086845 0.084920| 82.357699 82.707338|
| 99| 82.667417 83.009351| -3.566338 -3.556408| 0.086845 0.084920| 82.357700 82.707339|
|100| 83.067899 83.560837| -0.679463 -1.974485| 0.087950 0.108618| 83.008140 83.346373|
|101| 84.517772 84.590215| -4.298101 -3.803315| 0.106782 0.161307| 84.058810 83.976715|
|102| 86.472070 86.590162| -1.684177 -5.193763| 0.054926 0.053855| 86.379565 86.310453|
|103| 87.214440 87.766854| -3.149513 -3.618344| 0.062843 0.096065| 87.016515 87.419258|
|104| 87.299756 87.766855| -3.178010 -3.618343| 0.102308 0.096065| 86.974622 87.419259|
|105| 87.299756 87.770727| -3.178011 -5.099825| 0.102308 0.052088| 86.974622 87.505089|
|106| 87.918879 88.550913| -2.361689 -3.460083| 0.135413 0.187033| 87.599076 87.903763|
|107| 89.833252 90.443894| -2.414739 -2.214464| 0.091266 0.117227| 89.612867 90.184298|
|108| 89.833253 90.443894| -2.414737 -2.214458| 0.091266 0.117227| 89.612868 90.184301|
|109| 90.356058 90.988454| -2.606515 -2.430837| 0.214539 0.181749| 89.796858 90.546653|
|110| 91.795838 92.279624| -2.026758 -3.120550| 0.150834 0.152902| 91.490134 91.802487|
|111| 92.164152 92.747655| -2.385028 -2.744418| 0.162815 0.201043| 91.775833 92.195910|
|112| 92.164152 92.747657| -2.385028 -2.744422| 0.162815 0.201043| 91.775833 92.195912|
|113| 93.080286 93.732081| -3.552548 -3.901670| 0.123872 0.127232| 92.640227 93.235665|
|114| 93.689835 94.258950| -3.188634 -2.956390| 0.097949 0.082587| 93.377510 94.014791|
|115| 93.689835 94.260484| -3.188635 -3.928124| 0.097950 0.079876| 93.377510 93.946722|
|116| 94.098221 94.260485| -2.340106 -3.928128| 0.077622 0.079876| 93.916579 93.946723|
|117| 94.156142 95.002877| -4.527015 -4.778506| 0.093061 0.084441| 93.734852 94.599374|
|118| 94.770845 95.238237| -2.871305 -2.526018| 0.167697 0.147293| 94.289335 94.866173|
|119| 94.770845 95.238239| -2.871303 -2.526014| 0.167697 0.147293| 94.289335 94.866175|
|120| 96.521763 96.640894| -2.117133 -2.417714| 0.147631 0.157238| 96.209207 96.260737|
|121| 98.237935 98.508218| -2.272563 -1.457094| 0.062579 0.095092| 98.095719 98.369661|
|122| 98.512049 99.136557| -1.229251 -2.700844| 0.094046 0.119284| 98.396444 98.814391|
|123| 100.203926 100.348455| -3.229246 -3.285582| 0.119661 0.116740| 99.817512 99.964897|
|124| 100.203926 100.348455| -3.229245 -3.285575| 0.119660 0.116740| 99.817514 99.964898|
|125| 103.530363 103.638381| -2.170387 -2.750639| 0.236641 0.252364| 103.016762 102.944219|
|126| 103.617988 103.850724| -2.697811 -2.654701| 0.141972 0.138082| 103.234975 103.484159|
|127| 103.617988 103.850724| -2.697811 -2.654702| 0.141972 0.138082| 103.234975 103.484159|
|128| 104.447311 104.577658| -2.926614 -4.006187| 0.094953 0.083799| 104.169419 104.241945|
|129| 104.497763 105.127392| -4.290174 -3.578647| 0.091551 0.078755| 104.104994 104.845557|
|130| 105.528075 105.734979| -3.531023 -3.344116| 0.111185 0.127772| 105.135478 105.307695|
|131| 105.528075 106.056558| -3.531021 -3.568854| 0.111185 0.082708| 105.135477 105.761386|
|132| 105.607988 106.056558| -3.439439 -3.568857| 0.112120 0.082708| 105.222359 105.761385|
|133| 106.471608 106.587166| -3.405426 -3.056962| 0.119134 0.101888| 106.065907 106.275697|
|134| 106.471608 106.587167| -3.405425 -3.056960| 0.119134 0.101888| 106.065907 106.275698|
|135| 106.661409 107.023582| -6.576094 -5.299924| 0.054592 0.094254| 106.302404 106.524041|
|136| 106.843732 107.265232| -4.837622 -5.215360| 0.089396 0.065711| 106.411267 106.922528|
|137| 110.931209 111.117703| -2.369231 -3.569615| 0.119238 0.091765| 110.648707 110.790138|
|138| 111.051648 111.117704| -2.826251 -3.569596| 0.078517 0.091766| 110.829739 110.790138|
|139| 111.051648 111.298570| -2.826251 -3.146491| 0.078517 0.109737| 110.829739 110.953283|
|140| 112.583281 112.593571| -4.079970 -4.561140| 0.090888 0.099045| 112.212460 112.141815|
|141| 113.322945 113.436349| -3.261629 -2.776560| 0.135732 0.153559| 112.880236 113.009982|
|142| 113.322945 113.713935| -3.261627 -2.922062| 0.135732 0.151889| 112.880238 113.270107|
|143| 113.412537 113.713937| -2.175013 -2.922059| 0.135699 0.151889| 113.117390 113.270109|
|144| 115.362814 115.551832| -4.127706 -3.864781| 0.067122 0.069023| 115.085752 115.285074|
|145| 115.362814 115.551832| -4.127693 -3.864774| 0.067122 0.069023| 115.085753 115.285074|
|146| 116.502308 116.617813| -3.388966 -3.305981| 0.190000 0.175030| 115.858405 116.039166|
|147| 116.619184 116.869811| -3.904605 -2.914137| 0.126363 0.175944| 116.125788 116.357086|
|148| 117.391676 117.464557| -4.484502 -4.653613| 0.080498 0.101375| 117.030683 116.992798|
|149| 117.804887 118.008013| -3.826733 -3.341360| 0.093694 0.106095| 117.446344 117.653511|
|150| 117.804887 118.008013| -3.826728 -3.341362| 0.093694 0.106095| 117.446345 117.653510|
|151| 122.440590 122.599190| -2.749247 -4.618944| 0.041502 0.030219| 122.326491 122.459609|
|152| 124.187939 124.663519| -3.033984 -3.898758| 0.086477 0.088194| 123.925570 124.319672|
|153| 126.510733 126.600144| -2.821840 -2.075763| 0.058639 0.067642| 126.345262 126.459734|
|154| 126.768897 126.783843| -3.074262 -2.964089| 0.112459 0.106348| 126.423170 126.468619|
|155| 126.768897 126.783843| -3.074262 -2.964090| 0.112459 0.106348| 126.423170 126.468619|
|156| 127.598262 128.055783| -4.235547 -4.529419| 0.081950 0.064919| 127.251158 127.761737|
|157| 127.598262 128.055784| -4.235551 -4.529427| 0.081950 0.064919| 127.251158 127.761738|
|158| 129.731010 129.759855| -4.692218 -4.446592| 0.054937 0.075595| 129.473233 129.423715|
|159| 129.929694 130.006301| -0.480747 -2.945650| 0.059431 0.070064| 129.901123 129.799918|
|160| 135.571685 136.049526| -1.797648 -2.955858| 0.039660 0.043774| 135.500390 135.920137|
|161| 136.438305 136.664143| 0.566614 -0.128874| 0.039271 0.051172| 136.460556 136.657548|
|162| 136.438305 136.664143| 0.566617 -0.128890| 0.039271 0.051172| 136.460557 136.657547|
|163| 136.680262 136.976074| -2.583221 -2.250761| 0.078137 0.077288| 136.478415 136.802116|
|164| 139.303115 139.551996| 0.888057 -2.415472| 0.065000 0.051974| 139.360839 139.426455|
|165| 140.246522 140.361274| -1.585831 -3.475692| 0.040211 0.053252| 140.182754 140.176187|
|166| 140.775327 140.779008| -3.458806 -2.736959| 0.138439 0.135507| 140.296492 140.408130|
|167| 140.775328 140.779008| -3.458806 -2.736958| 0.138439 0.135507| 140.296493 140.408130|
|168| 143.481439 143.561537| -3.098564 -3.391880| 0.060198 0.072884| 143.294912 143.314322|
|169| 143.917496 144.197457| -2.736679 -2.371941| 0.086163 0.105769| 143.681695 143.946579|
|170| 145.944720 146.259629| -2.340557 -2.784800| 0.070521 0.080157| 145.779661 146.036407|
|171| 147.978784 148.245834| -2.421200 -2.971789| 0.083121 0.069011| 147.777531 148.040748|
|172| 147.978785 148.245835| -2.421188 -2.971794| 0.083121 0.069011| 147.777534 148.040749|
|173| 148.926148 149.225804| -0.052546 -0.300621| 0.092090 0.090547| 148.921310 149.198584|
|174| 149.191439 149.279961| -1.051629 -1.894246| 0.036720 0.038194| 149.152823 149.207612|
|175| 149.191440 149.279961| -1.051626 -1.894237| 0.036720 0.038194| 149.152824 149.207612|
|176| 151.258744 151.405678| -7.100018 -9.108461| 0.030377 0.021141| 151.043067 151.213120|
|177| 152.527862 152.580007| -2.400116 -1.889565| 0.074539 0.073294| 152.348960 152.441514|
|178| 165.078741 165.176464| -2.508798 -2.555537| 0.059573 0.057414| 164.929285 165.029741|
|179| 165.078741 165.176464| -2.508799 -2.555537| 0.059573 0.057414| 164.929285 165.029741|
|180| 165.489923 165.748199| -2.169794 -1.100268| 0.058469 0.074655| 165.363058 165.666059|
|181| 166.493586 166.564229| -1.912461 -1.522008| 0.049690 0.045097| 166.398555 166.495591|
|182| 179.500186 179.592565| -1.410960 -1.725769| 0.069084 0.077173| 179.402711 179.459383|
|183| 181.963541 182.029910| -1.865419 -2.600773| 0.060687 0.069770| 181.850334 181.848455|
|184| 182.430111 182.608483| -0.992802 -1.221024| 0.090888 0.092024| 182.339877 182.496120|
|185| 182.430111 182.608483| -0.992802 -1.221025| 0.090888 0.092024| 182.339877 182.496120|
|186| 198.457785 198.543224| -2.344232 -2.665997| 0.071386 0.074895| 198.290440 198.343553|
|187| 198.457786 198.543225| -2.344237 -2.666002| 0.071386 0.074896| 198.290441 198.343553|
|188| 217.881455 218.139259| -1.936903 -2.256577| 0.089643 0.084559| 217.707825 217.948444|
|189| 223.331101 223.436076| -0.577128 -0.662602| 0.040418 0.043267| 223.307775 223.407407|
|190| 228.467067 228.579194| -0.295745 -0.787157| 0.100969 0.134983| 228.437206 228.472942|
|191| 228.467067 228.579195| -0.295743 -0.787157| 0.100969 0.134983| 228.437206 228.472942|
|192| 236.491646 236.739339| -2.403228 -2.390926| 0.058841 0.070071| 236.350237 236.571804|
|193| 236.491648 236.739342| -2.403228 -2.390917| 0.058841 0.070071| 236.350240 236.571807|
|194| 242.729813 242.994855| -2.718289 -3.002661| 0.102693 0.103862| 242.450663 242.682993|
|195| 269.442635 269.547993| -0.070266 -0.564285| 0.094798 0.087258| 269.435974 269.498755|
|196| 271.908599 271.993990| -2.031589 -1.847680| 0.121184 0.116176| 271.662402 271.779335|
|197| 325.956737 326.097528| -0.301762 -0.249669| 0.395340 0.395100| 325.837438 325.998884|
|198| 479.236127 479.374112| -1.622935 -1.767208| 0.228440 0.251738| 478.865385 478.929239|
|199| 479.236129 479.374114| -1.622936 -1.767205| 0.228440 0.251740| 478.865386 478.929237|
|200| 838.999311 839.096333| 1.762553 1.962762| 0.335863 0.309057| 839.591288 839.702938|
--------------------------------------------------------------------------------------------------------------------------------
UG0W0 HOMO energy: -7.878211 eV
UG0W0 LUMO energy: 0.866994 eV
UG0W0 HOMO-LUMO gap : 8.745205 eV
--------------------------------------------------------------------------------------------------------------------------------
RPA@UG0W0 total energy : -154.576337 au
RPA@UG0W0 correlation energy: -0.870857 au
GM@UG0W0 total energy : -155.247024 au
GM@UG0W0 correlation energy: -1.541544 au
--------------------------------------------------------------------------------------------------------------------------------
-------------------------------------------------------------
BSE@UGW calculation: spin-flip manifold
-------------------------------------------------------------
| State | Excitation energy (au) | Excitation energy (eV) |
-------------------------------------------------------------
| 1 | 0.014834 | 0.403663 |
| 2 | 0.018210 | 0.495510 |
| 3 | 0.061920 | 1.684942 |
| 4 | 0.072604 | 1.975644 |
| 5 | 0.226373 | 6.159935 |
| 6 | 0.226373 | 6.159937 |
| 7 | 0.246035 | 6.694956 |
| 8 | 0.246796 | 6.715669 |
| 9 | 0.246796 | 6.715670 |
| 10 | 0.251975 | 6.856580 |
| 11 | 0.255937 | 6.964399 |
| 12 | 0.257726 | 7.013094 |
| 13 | 0.268304 | 7.300933 |
| 14 | 0.268340 | 7.301912 |
| 15 | 0.269590 | 7.335917 |
| 16 | 0.276960 | 7.536453 |
| 17 | 0.277275 | 7.545034 |
| 18 | 0.277275 | 7.545038 |
| 19 | 0.277380 | 7.547894 |
| 20 | 0.287927 | 7.834886 |
-------------------------------------------------------------
-------------------------------------------------------------
Excitation n. 1: 0.403663 eV f = 0.0000 <S**2> = 2.0262
-------------------------------------------------------------
14A -> 15B = -0.701759
15A -> 14B = 0.701802
-------------------------------------------------------------
Excitation n. 2: 0.495510 eV f = 0.0000 <S**2> = 0.0498
-------------------------------------------------------------
14A -> 15B = 0.697449
15A -> 14B = 0.697405
-------------------------------------------------------------
Excitation n. 3: 1.684942 eV f = 0.0000 <S**2> = 0.0370
-------------------------------------------------------------
14A -> 14B = 0.704449
15A -> 15B = -0.704442
-------------------------------------------------------------
Excitation n. 4: 1.975644 eV f = 0.0000 <S**2> = 0.0340
-------------------------------------------------------------
14A -> 14B = -0.705205
15A -> 15B = -0.705212
-------------------------------------------------------------
Excitation n. 5: 6.159935 eV f = 0.0000 <S**2> = 1.0193
-------------------------------------------------------------
10A -> 14B = 0.735872
15A -> 20B = -0.656268
15A -> 37B = 0.116205
-------------------------------------------------------------
Excitation n. 6: 6.159937 eV f = 0.0000 <S**2> = 1.0193
-------------------------------------------------------------
10A -> 15B = -0.735872
14A -> 20B = 0.656269
14A -> 37B = -0.116205
-------------------------------------------------------------
Excitation n. 7: 6.694956 eV f = 0.0000 <S**2> = 1.0362
-------------------------------------------------------------
12A -> 14B = 0.699313
13A -> 15B = 0.699300
-------------------------------------------------------------
Excitation n. 8: 6.715669 eV f = 0.0000 <S**2> = 1.0241
-------------------------------------------------------------
15A -> 16B = 0.945214
15A -> 19B = -0.275844
-------------------------------------------------------------
Excitation n. 9: 6.715670 eV f = 0.0000 <S**2> = 1.0241
-------------------------------------------------------------
14A -> 16B = -0.945214
14A -> 19B = -0.275844
-------------------------------------------------------------
Excitation n. 10: 6.856580 eV f = 0.0000 <S**2> = 1.0398
-------------------------------------------------------------
12A -> 14B = -0.697645
13A -> 15B = 0.697658
-------------------------------------------------------------
Excitation n. 11: 6.964399 eV f = 0.0000 <S**2> = 1.0273
-------------------------------------------------------------
14A -> 18B = 0.686724
14A -> 22B = 0.128173
15A -> 17B = -0.686743
15A -> 21B = -0.128176
-------------------------------------------------------------
Excitation n. 12: 7.013094 eV f = 0.0000 <S**2> = 1.0254
-------------------------------------------------------------
14A -> 18B = 0.687925
14A -> 22B = 0.106998
15A -> 17B = 0.687905
15A -> 21B = 0.106994
-------------------------------------------------------------
Excitation n. 13: 7.300933 eV f = 0.0000 <S**2> = 1.0205
-------------------------------------------------------------
12A -> 15B = -0.237386
13A -> 14B = -0.238141
14A -> 17B = -0.621843
14A -> 21B = -0.223932
15A -> 18B = 0.623031
15A -> 22B = 0.224357
-------------------------------------------------------------
Excitation n. 14: 7.301912 eV f = 0.0000 <S**2> = 1.0267
-------------------------------------------------------------
12A -> 15B = 0.358282
13A -> 14B = -0.357823
14A -> 17B = 0.565916
14A -> 21B = 0.202362
15A -> 18B = 0.564594
15A -> 22B = 0.201885
-------------------------------------------------------------
Excitation n. 15: 7.335917 eV f = 0.0000 <S**2> = 1.0282
-------------------------------------------------------------
12A -> 15B = 0.657844
13A -> 14B = 0.657834
14A -> 17B = -0.222633
15A -> 18B = 0.222675
-------------------------------------------------------------
Excitation n. 16: 7.536453 eV f = 0.0000 <S**2> = 2.0093
-------------------------------------------------------------
13A -> 17B = -0.991949
13A -> 33B = 0.111280
-------------------------------------------------------------
Excitation n. 17: 7.545034 eV f = 0.0000 <S**2> = 1.0351
-------------------------------------------------------------
11A -> 14B = 0.978815
11A -> 31B = 0.104023
14A -> 23B = 0.100644
-------------------------------------------------------------
Excitation n. 18: 7.545038 eV f = 0.0000 <S**2> = 1.0351
-------------------------------------------------------------
11A -> 15B = -0.978815
11A -> 32B = 0.104023
15A -> 23B = 0.100645
-------------------------------------------------------------
Excitation n. 19: 7.547894 eV f = 0.0000 <S**2> = 1.0330
-------------------------------------------------------------
12A -> 15B = 0.597725
13A -> 14B = -0.597710
14A -> 17B = -0.357697
15A -> 18B = -0.357695
-------------------------------------------------------------
Excitation n. 20: 7.834886 eV f = 0.0000 <S**2> = 1.0200
-------------------------------------------------------------
15A -> 16B = -0.292087
15A -> 19B = -0.933889
15A -> 30B = 0.147120
Thomas-Reiche-Kuhn sum rule = 0.000000
*** dynamical TDA activated ***
---------------------------------------------------------------------------------------------------
First-order dynamical correction to static Bethe-Salpeter excitation energies
---------------------------------------------------------------------------------------------------
BSE neutral excitation must be lower than the GW gap = 8.745205 eV
---------------------------------------------------------------------------------------------------
# Static (eV) Dynamic (eV) Correction (eV) Renorm. (eV)
---------------------------------------------------------------------------------------------------
1 0.403663 0.001236 -0.402427 1.032839
2 0.495510 -0.011722 -0.507232 1.036325
3 1.684942 1.495059 -0.189883 1.017928
4 1.975644 1.829309 -0.146335 1.016036
5 6.159935 5.601724 -0.558210 1.047453
6 6.159937 5.601726 -0.558211 1.047453
7 6.694956 6.306469 -0.388487 1.031602
8 6.715669 6.624691 -0.090978 1.008565
9 6.715670 6.624693 -0.090978 1.008565
10 6.856580 6.475670 -0.380911 1.031108
---------------------------------------------------------------------------------------------------
-------------------------------------------------------------------------------
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 = -153.7054804784
-------------------------------------------------------------------------------
Total CPU time for G0W0 = ********* seconds
Total CPU time for QuAcK = ********* seconds
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