PTEROSOR/sfBSE
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sfBSE/output/cbutadiene/SF-BSE/cbutadiene_rectangular.out
EnzoMonino 7eca342a8a rearrangement
2021-01-15 11:15:57 +01:00

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2080 significant shell pairs computed in 0.005869 seconds
0
Computed Electron repulsion integrals Integrals in parallel in 351.584811 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: 1.4796555562 1.2689510932 -0.0000000000
Atom n. 2
Z = 6.0000000000
Atom coordinates: -1.4796555562 1.2689510932 0.0000000000
Atom n. 3
Z = 6.0000000000
Atom coordinates: -1.4796555562 -1.2689510932 0.0000000000
Atom n. 4
Z = 6.0000000000
Atom coordinates: 1.4796555562 -1.2689510932 -0.0000000000
Atom n. 5
Z = 1.0000000000
Atom coordinates: 2.9125192873 2.7063233843 -0.0000000000
Atom n. 6
Z = 1.0000000000
Atom coordinates: -2.9125192873 2.7063233843 0.0000000000
Atom n. 7
Z = 1.0000000000
Atom coordinates: -2.9125192873 -2.7063233843 0.0000000000
Atom n. 8
Z = 1.0000000000
Atom coordinates: 2.9125192873 -2.7063233843 -0.0000000000
------------------
Nuclear repulsion energy = 98.8821559841
------------------
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 = 287.283 seconds
Lowdin orthogonalization
************************************************
* Unrestricted Hartree-Fock calculation *
************************************************
----------------------------------------------------------
| # | E(UHF) | Ex(UHF) | Conv |
----------------------------------------------------------
| 1 | -122.1107031933 | -29.2357074301 | 1.000000 |
| 2 | -126.1051995597 | -18.9714527624 | 0.546417 |
| 3 | -153.4623092547 | -22.3636163876 | 0.059030 |
| 4 | -153.6327628620 | -22.2496065000 | 0.026317 |
| 5 | -153.6551439113 | -22.2059186762 | 0.016742 |
| 6 | -153.6615108002 | -22.1653185491 | 0.011174 |
| 7 | -153.6649694306 | -22.1364074108 | 0.006646 |
| 8 | -153.6667296817 | -22.1068985705 | 0.001992 |
| 9 | -153.6668797072 | -22.1075890613 | 0.001238 |
| 10 | -153.6669411172 | -22.1094815117 | 0.000718 |
| 11 | -153.6669655018 | -22.1098401907 | 0.000576 |
| 12 | -153.6669825351 | -22.1143275650 | 0.000465 |
| 13 | -153.6669808990 | -22.1131690689 | 0.000418 |
| 14 | -153.6669839443 | -22.1129039547 | 0.000347 |
| 15 | -153.6669893819 | -22.1117526012 | 0.000142 |
| 16 | -153.6669878671 | -22.1106855894 | 0.000288 |
| 17 | -153.6669877479 | -22.1105933714 | 0.000294 |
| 18 | -153.6669889807 | -22.1112623809 | 0.000211 |
| 19 | -153.6669885114 | -22.1112861306 | 0.000215 |
| 20 | -153.6669867528 | -22.1108470151 | 0.000289 |
| 21 | -153.6669906090 | -22.1121914584 | 0.000099 |
| 22 | -153.6669888407 | -22.1137589642 | 0.000251 |
| 23 | -153.6669883522 | -22.1138854882 | 0.000266 |
| 24 | -153.6669906396 | -22.1121472263 | 0.000090 |
| 25 | -153.6669906846 | -22.1128389685 | 0.000163 |
| 26 | -153.6669907512 | -22.1125787632 | 0.000139 |
| 27 | -153.6669902848 | -22.1127149686 | 0.000172 |
| 28 | -153.6669895848 | -22.1128674119 | 0.000211 |
| 29 | -153.6669781381 | -22.1144440929 | 0.000558 |
| 30 | -153.6669843312 | -22.1137385406 | 0.000408 |
| 31 | -153.6669913030 | -22.1122193743 | 0.000069 |
| 32 | -153.6669913933 | -22.1117131926 | 0.000104 |
| 33 | -153.6669915077 | -22.1119193139 | 0.000078 |
| 34 | -153.6669914838 | -22.1118835201 | 0.000084 |
| 35 | -153.6669913965 | -22.1118279247 | 0.000093 |
| 36 | -153.6669914311 | -22.1118467427 | 0.000090 |
| 37 | -153.6669916949 | -22.1120537534 | 0.000054 |
| 38 | -153.6669918316 | -22.1124172963 | 0.000050 |
| 39 | -153.6669918355 | -22.1123672606 | 0.000045 |
| 40 | -153.6669918127 | -22.1123961370 | 0.000050 |
| 41 | -153.6669917906 | -22.1124084819 | 0.000055 |
| 42 | -153.6669917490 | -22.1124488306 | 0.000063 |
| 43 | -153.6669917491 | -22.1124415575 | 0.000062 |
| 44 | -153.6669918987 | -22.1122648343 | 0.000022 |
| 45 | -153.6669919189 | -22.1122004642 | 0.000020 |
| 46 | -153.6669919196 | -22.1121615610 | 0.000025 |
| 47 | -153.6669919153 | -22.1121533127 | 0.000026 |
| 48 | -153.6669919118 | -22.1121467054 | 0.000028 |
| 49 | -153.6669918881 | -22.1121048774 | 0.000035 |
| 50 | -153.6669918968 | -22.1121180218 | 0.000033 |
| 51 | -153.6669919492 | -22.1123273046 | 0.000016 |
| 52 | -153.6669919499 | -22.1123073247 | 0.000014 |
| 53 | -153.6669919495 | -22.1123089710 | 0.000015 |
| 54 | -153.6669919470 | -22.1123161292 | 0.000016 |
| 55 | -153.6669919454 | -22.1123234063 | 0.000018 |
| 56 | -153.6669919530 | -22.1122969243 | 0.000012 |
| 57 | -153.6669919589 | -22.1122385767 | 0.000008 |
| 58 | -153.6669919589 | -22.1122425173 | 0.000008 |
| 59 | -153.6669919585 | -22.1122404740 | 0.000008 |
| 60 | -153.6669919586 | -22.1122417926 | 0.000008 |
| 61 | -153.6669919604 | -22.1122625754 | 0.000004 |
| 62 | -153.6669919620 | -22.1122782856 | 0.000003 |
| 63 | -153.6669919564 | -22.1123241145 | 0.000012 |
| 64 | -153.6669919614 | -22.1122635180 | 0.000004 |
| 65 | -153.6669919620 | -22.1122714512 | 0.000002 |
| 66 | -153.6669919626 | -22.1122776223 | 0.000001 |
| 67 | -153.6669919627 | -22.1122712292 | 0.000001 |
| 68 | -153.6669919628 | -22.1122814714 | 0.000001 |
| 69 | -153.6669919628 | -22.1122737223 | 0.000001 |
| 70 | -153.6669919627 | -22.1122841445 | 0.000001 |
| 71 | -153.6669919628 | -22.1122777212 | 0.000000 |
----------------------------------------------------------
-------------------------------------------------
Summary
-------------------------------------------------
One-electron energy: -401.8909512466 au
One-electron a energy: -210.7027236253 au
One-electron b energy: -191.1882276213 au
Kinetic energy: 153.5357467681 au
Kinetic a energy: 78.0377452309 au
Kinetic b energy: 75.4980015371 au
Potential energy: -555.4266980147 au
Potential a energy: -288.7404688562 au
Potential b energy: -266.6862291584 au
-------------------------------------------------
Two-electron energy: 149.3418032997 au
Two-electron aa energy: 36.6042171556 au
Two-electron ab energy: 85.3702669989 au
Two-electron bb energy: 27.3673191452 au
Hartree energy: 171.4540810209 au
Hartree aa energy: 48.0908277857 au
Hartree ab energy: 85.3702669989 au
Hartree bb energy: 37.9929862362 au
Exchange energy: -22.1122777212 au
Exchange a energy: -11.4866106302 au
Exchange b energy: -10.6256670910 au
-------------------------------------------------
Electronic energy: -252.5491479469 au
Nuclear repulsion: 98.8821559841 au
UHF energy: -153.6669919628 au
-------------------------------------------------
UHF HOMO a energy: -6.524679 eV
UHF LUMO a energy: 4.376547 eV
UHF HOMOa-LUMOa gap: 10.901227 eV
-------------------------------------------------
UHF HOMO b energy: -10.326622 eV
UHF LUMO b energy: 1.647338 eV
UHF HOMOb-LUMOb gap : 11.973960 eV
-------------------------------------------------
S (exact) : 3.000000
S : 3.011889
<S**2> (exact) : 2.000000
<S**2> : 2.017868
-------------------------------------------------
Dipole moment (Debye)
X Y Z Tot.
0.000001 0.000000 -0.000000 0.000001
-------------------------------------------------
-----------------------------------------
UHF spin-up orbital coefficients
-----------------------------------------
1 2 3 4 5
1 -0.49871132 -0.49886363 -0.49955728 0.49974727 -0.01590178
2 0.00119855 0.00111100 -0.00070072 0.00095978 0.42027673
3 -0.00309598 -0.00412995 -0.00421919 0.00519591 -0.00740938
4 0.00182413 0.00461403 0.00623182 -0.02441622 -0.09945409
5 0.00083659 0.00008360 0.00054458 -0.00011766 -0.08861841
6 0.00099087 0.00066665 -0.00111584 0.00116877 -0.15298306
7 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
8 -0.00241644 -0.00251986 -0.00193838 0.00172139 0.02454495
9 -0.00255352 -0.00238229 0.00166815 -0.00191463 0.04449268
10 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
11 -0.00038011 -0.00138902 -0.00078647 0.00550825 0.02814075
12 -0.00044241 -0.00130569 -0.00050567 0.00517457 0.04929664
13 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
14 -0.00042659 -0.00054183 -0.00068340 0.00063327 0.00282647
15 -0.00021035 -0.00023084 -0.00018735 0.00017543 0.00387228
16 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
17 -0.00050547 -0.00084402 -0.00080215 0.00088721 0.00835025
18 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
19 -0.00040156 -0.00071505 -0.00072225 0.00093820 -0.00395980
20 -0.00195095 -0.00416674 -0.00463309 0.00507324 0.00019718
21 -0.00066860 -0.00247086 -0.00231201 0.00163700 0.00440281
22 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
23 -0.00200118 -0.00462581 -0.00544190 0.00626924 0.00112330
24 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
25 -0.00141126 -0.00227631 -0.00268257 0.00416584 -0.00424961
26 0.00040212 0.00012227 0.00007958 0.00006371 -0.00847715
27 0.00001474 -0.00027163 -0.00067103 0.00062990 -0.00206425
28 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
29 0.00002241 -0.00031274 -0.00011341 0.00021890 -0.00174072
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
31 0.00023510 0.00013314 0.00012638 -0.00016587 -0.00138460
32 0.00060575 0.00015380 -0.00026206 0.00048038 -0.01132227
33 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
34 0.00026300 0.00010991 -0.00024998 0.00023073 -0.00213185
35 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
36 -0.49869404 0.49888090 -0.49954402 -0.49976051 -0.01590179
37 0.00119850 -0.00111103 -0.00070071 -0.00095981 0.42027767
38 -0.00309584 0.00413006 -0.00421906 -0.00519603 -0.00740939
39 0.00182397 -0.00461410 0.00623120 0.02441639 -0.09945431
40 -0.00083659 0.00008363 -0.00054458 -0.00011767 0.08861831
41 0.00099086 -0.00066670 -0.00111579 -0.00116878 -0.15298334
42 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
43 0.00241635 -0.00251995 0.00193832 0.00172144 -0.02454489
44 -0.00255345 0.00238240 0.00166806 0.00191464 0.04449271
45 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
46 0.00038006 -0.00138903 0.00078633 0.00550827 -0.02814075
47 -0.00044237 0.00130571 -0.00050555 -0.00517459 0.04929676
48 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
49 -0.00042657 0.00054185 -0.00068338 -0.00063328 0.00282645
50 0.00021034 -0.00023085 0.00018735 0.00017543 -0.00387228
51 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
52 -0.00050543 0.00084403 -0.00080212 -0.00088723 0.00835025
53 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
54 -0.00040154 0.00071506 -0.00072223 -0.00093822 -0.00395976
55 -0.00195081 0.00416681 -0.00463297 -0.00507337 0.00019713
56 0.00066852 -0.00247089 0.00231198 0.00163707 -0.00440278
57 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
58 -0.00200102 0.00462588 -0.00544173 -0.00626938 0.00112327
59 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
60 -0.00141118 0.00227635 -0.00268246 -0.00416591 -0.00424956
61 -0.00040211 0.00012228 -0.00007958 0.00006371 0.00847715
62 0.00001475 0.00027163 -0.00067101 -0.00062991 -0.00206425
63 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
64 -0.00002242 -0.00031274 0.00011340 0.00021890 0.00174071
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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75 -2.20411324 -1.50067622 0.84520803 -0.31952642 -0.92793278
76 6.05039158 -1.70869207 -1.02005117 1.74268541 -1.12920361
77 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
78 6.71520878 6.29575051 -0.35734124 2.39722216 2.89515359
79 -17.62887944 6.87903157 4.77259534 -5.81814288 4.74044179
80 0.00000000 -0.00000000 0.00000000 0.00000000 0.00000000
81 -0.74093932 0.91737381 -0.02942761 0.83264006 -1.28662769
82 -3.91780123 0.97433281 1.35357303 -1.22407569 -0.87286476
83 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
84 -0.48568673 0.90862184 1.06346498 1.33057917 -1.68692749
85 -0.05411026 -0.28717596 -0.09814559 0.02302924 -0.14451046
86 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
87 -0.10628612 0.91046986 1.19420202 0.95027230 -1.57408267
88 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
89 -0.41329375 1.25316967 1.48022754 1.41546011 -1.74490508
90 3.46901667 -0.23405351 -3.05744476 -0.70331181 3.73066668
91 2.29837728 -2.01078720 -2.81020903 -2.98503587 6.79842878
92 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
93 -3.45890436 -0.00056994 0.00478067 -4.78005791 4.93592691
94 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
95 -0.87987197 1.26010482 1.28681095 0.95598023 -1.14998153
96 -1.06487288 -0.99864847 0.04456164 -0.20085758 -0.27490827
97 2.25298324 -0.26901774 -0.08494965 0.87661002 -0.25276422
98 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
99 -0.11441259 -0.19720964 0.60197950 -0.17558661 -0.05717964
100 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
101 -0.81576212 -0.72214165 0.28803187 -0.22756403 -0.21964137
102 4.68032522 -1.32054998 -0.82036004 0.57773146 -0.35067362
103 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
104 1.97202967 -0.86001222 -0.56598420 0.63495268 -0.31439179
105 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
106 -0.40036335 -4.24517759 5.26482641 -6.17930843 -8.03022431
107 -1.66903280 -14.50923941 18.09772734 -21.19486052 -27.76510086
108 0.87341029 3.19762359 -3.55866754 3.23136204 3.84579211
109 3.80936996 3.73329530 -4.67527150 5.34493055 12.70549104
110 -2.20411326 1.50067622 0.84520803 0.31952642 -0.92793278
111 -6.05039153 -1.70869208 1.02005118 1.74268543 1.12920362
112 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
113 6.71520886 -6.29575047 -0.35734125 -2.39722216 2.89515360
114 17.62887930 6.87903156 -4.77259536 -5.81814296 -4.74044180
115 -0.00000000 -0.00000000 0.00000000 0.00000000 0.00000000
116 -0.74093930 -0.91737379 -0.02942761 -0.83264006 -1.28662768
117 3.91780118 0.97433279 -1.35357304 -1.22407570 0.87286476
118 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
119 0.48568677 0.90862185 -1.06346499 1.33057917 1.68692749
120 -0.05411026 0.28717595 -0.09814559 -0.02302924 -0.14451046
121 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
122 0.10628618 0.91046988 -1.19420202 0.95027230 1.57408267
123 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
124 0.41329379 1.25316968 -1.48022755 1.41546012 1.74490508
125 -3.46901658 -0.23405344 3.05744475 -0.70331180 -3.73066668
126 2.29837725 2.01078713 -2.81020903 2.98503588 6.79842877
127 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
128 3.45890442 -0.00056986 -0.00478068 -4.78005792 -4.93592690
129 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
130 0.87987202 1.26010484 -1.28681096 0.95598023 1.14998152
131 -1.06487289 0.99864847 0.04456164 0.20085758 -0.27490827
132 -2.25298323 -0.26901775 0.08494965 0.87661003 0.25276422
133 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
134 -0.11441260 0.19720965 0.60197950 0.17558661 -0.05717964
135 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
136 -0.81576213 0.72214165 0.28803188 0.22756403 -0.21964137
137 -4.68032518 -1.32055000 0.82036005 0.57773147 0.35067362
138 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
139 -1.97202965 -0.86001222 0.56598421 0.63495269 0.31439179
140 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
141 1.59591385 0.45566959 -0.16890131 0.50090711 0.25258205
142 -4.96048527 6.90632058 -7.78545123 -7.51030780 -10.04430116
143 -1.18221694 0.37797435 -0.57498820 -0.37507272 -0.61110798
144 -0.30170351 -0.22003561 0.18584253 -0.01185259 -0.08698754
145 -0.26753569 -0.23855111 0.15180483 0.09466783 -0.06214237
146 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
147 0.54461088 -2.49948459 2.18938125 2.33554279 2.46223734
148 1.31411463 -2.57249925 2.78306852 1.84289557 2.32563634
149 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
150 0.29637312 0.26571160 -0.08576957 0.00359076 0.04711048
151 0.02998674 0.45284977 -0.35986035 -0.19763994 -0.02146221
152 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
153 0.09771062 0.30410710 -0.19675620 -0.04401269 0.02417409
154 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
155 0.07743804 -0.05405115 0.09398282 0.15821295 -0.00817981
156 -1.59591387 0.45566958 0.16890129 0.50090712 -0.25258205
157 4.96048539 6.90632075 7.78545125 -7.51030782 10.04430120
158 1.18221694 0.37797437 0.57498821 -0.37507272 0.61110798
159 -0.30170352 0.22003561 0.18584253 0.01185260 -0.08698754
160 0.26753569 -0.23855111 -0.15180483 0.09466783 0.06214237
161 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
162 0.54461091 2.49948464 2.18938125 -2.33554279 2.46223735
163 -1.31411466 -2.57249929 -2.78306852 1.84289557 -2.32563635
164 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
165 -0.29637312 0.26571161 0.08576957 0.00359076 -0.04711048
166 0.02998673 -0.45284978 -0.35986035 0.19763994 -0.02146221
167 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
168 -0.09771062 0.30410710 0.19675620 -0.04401269 -0.02417409
169 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
170 -0.07743805 -0.05405116 -0.09398283 0.15821296 0.00817981
171 1.59591387 0.45566958 0.16890129 -0.50090712 0.25258205
172 -4.96048539 6.90632075 7.78545125 7.51030782 -10.04430120
173 -1.18221694 0.37797437 0.57498821 0.37507272 -0.61110798
174 0.30170352 0.22003561 0.18584253 -0.01185260 0.08698754
175 0.26753569 0.23855111 0.15180483 0.09466783 0.06214237
176 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
177 -0.54461091 2.49948464 2.18938125 2.33554279 -2.46223735
178 -1.31411466 2.57249929 2.78306852 1.84289557 -2.32563635
179 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
180 0.29637312 0.26571161 0.08576957 -0.00359076 0.04711048
181 0.02998673 0.45284978 0.35986035 0.19763994 -0.02146221
182 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
183 0.09771062 0.30410710 0.19675620 0.04401269 0.02417409
184 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
185 0.07743805 -0.05405116 -0.09398283 -0.15821296 -0.00817981
186 -1.59591385 0.45566959 -0.16890131 -0.50090711 -0.25258205
187 4.96048527 6.90632058 -7.78545123 7.51030780 10.04430116
188 1.18221694 0.37797435 -0.57498820 0.37507272 0.61110798
189 0.30170351 -0.22003561 0.18584253 0.01185259 0.08698754
190 -0.26753569 0.23855111 -0.15180483 0.09466783 -0.06214237
191 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
192 -0.54461088 -2.49948459 2.18938125 -2.33554279 -2.46223734
193 1.31411463 2.57249925 -2.78306852 1.84289557 2.32563634
194 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
195 -0.29637312 0.26571160 -0.08576957 -0.00359076 -0.04711048
196 0.02998674 -0.45284977 0.35986035 -0.19763994 -0.02146221
197 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
198 -0.09771062 0.30410710 -0.19675620 0.04401269 -0.02417409
199 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
200 -0.07743804 -0.05405115 0.09398282 -0.15821295 0.00817981
-----------------------------------------
UHF spin-down orbital coefficients
-----------------------------------------
1 2 3 4 5
1 -0.49910157 -0.49903215 0.49996342 0.49975695 -0.01777162
2 0.00184227 0.00159618 0.00000935 0.00004514 0.40572820
3 -0.00252510 -0.00343364 0.00337910 0.00403036 -0.00640670
4 0.00165837 0.00494343 -0.00650119 -0.02150319 -0.09591756
5 0.00074941 0.00002311 -0.00055141 -0.00022564 -0.09804772
6 0.00084618 0.00057795 0.00117420 0.00116895 -0.16410414
7 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
8 -0.00225017 -0.00229416 0.00157183 0.00211987 0.03298867
9 -0.00232607 -0.00203499 -0.00223892 -0.00236084 0.05265587
10 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
11 -0.00041089 -0.00156632 0.00079727 0.00485033 0.02749922
12 -0.00045492 -0.00136978 0.00060785 0.00430071 0.04873683
13 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000
14 -0.00084420 -0.00093832 0.00108226 0.00096452 0.00591549
15 -0.00021617 -0.00025647 0.00021316 0.00019040 0.00377462
16 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
17 -0.00089485 -0.00120923 0.00128038 0.00133417 0.01146415
18 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
19 -0.00003950 -0.00030273 0.00029762 0.00044915 -0.00946862
20 -0.00203514 -0.00407276 0.00396655 0.00405380 0.00870229
21 -0.00071377 -0.00225204 0.00163964 0.00074969 0.00992798
22 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
23 -0.00213762 -0.00440524 0.00508340 0.00567958 0.00980839
24 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
25 -0.00151514 -0.00235283 0.00270898 0.00381368 -0.01351525
26 0.00028806 0.00013636 -0.00002932 -0.00015324 -0.00838894
27 -0.00005241 -0.00033476 0.00070448 0.00069586 -0.00146346
28 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
29 -0.00003108 -0.00035445 0.00017649 0.00028407 -0.00125210
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
31 0.00022723 0.00014723 -0.00013591 -0.00021115 -0.00129548
32 0.00048713 0.00006177 0.00017419 0.00030240 -0.01134824
33 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
34 0.00022778 0.00008021 0.00025732 0.00024496 -0.00130326
35 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
36 -0.49881266 0.49932095 0.49963084 -0.50008943 -0.01777160
37 0.00184135 -0.00159724 0.00000931 -0.00004514 0.40572720
38 -0.00252311 0.00343509 0.00337641 -0.00403261 -0.00640669
39 0.00165552 -0.00494439 -0.00648687 0.02150751 -0.09591756
40 -0.00074940 0.00002355 0.00055127 -0.00022601 0.09804784
41 0.00084586 -0.00057844 0.00117341 -0.00116972 -0.16410397
42 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
43 0.00224885 -0.00229546 -0.00157043 0.00212092 -0.03298872
44 -0.00232490 0.00203635 -0.00223733 0.00236232 0.05265582
45 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
46 0.00040999 -0.00156656 -0.00079405 0.00485086 -0.02749935
47 -0.00045413 0.00137004 0.00060499 -0.00430111 0.04873685
48 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000
49 -0.00084366 0.00093881 0.00108162 -0.00096524 0.00591551
50 0.00021602 -0.00025660 -0.00021304 0.00019054 -0.00377462
51 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
52 -0.00089415 0.00120975 0.00127950 -0.00133503 0.01146415
53 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
54 -0.00003933 0.00030275 0.00029732 -0.00044934 -0.00946866
55 -0.00203277 0.00407394 0.00396384 -0.00405643 0.00870232
56 0.00071246 -0.00225246 -0.00163913 0.00075078 -0.00992796
57 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
58 -0.00213507 0.00440648 0.00507961 -0.00568295 0.00980841
59 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
60 -0.00151378 0.00235371 0.00270644 -0.00381548 -0.01351529
61 -0.00028798 0.00013653 0.00002922 -0.00015326 0.00838895
62 -0.00005221 0.00033479 0.00070401 -0.00069633 -0.00146347
63 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
64 0.00003087 -0.00035447 -0.00017630 0.00028419 0.00125211
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
66 -0.00022715 0.00014737 0.00013577 -0.00021124 0.00129548
67 0.00048709 -0.00006205 0.00017399 -0.00030251 -0.01134824
68 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
69 0.00022774 -0.00008034 0.00025716 -0.00024513 -0.00130324
70 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
71 -0.49881275 0.49932105 -0.49963075 0.50008933 -0.01777160
72 0.00184135 -0.00159724 -0.00000931 0.00004514 0.40572720
73 -0.00252311 0.00343510 -0.00337641 0.00403261 -0.00640669
74 0.00165552 -0.00494439 0.00648687 -0.02150751 -0.09591756
75 -0.00074940 0.00002355 -0.00055127 0.00022601 0.09804784
76 -0.00084586 0.00057844 0.00117341 -0.00116972 0.16410397
77 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
78 0.00224885 -0.00229546 0.00157043 -0.00212092 -0.03298872
79 0.00232490 -0.00203635 -0.00223733 0.00236232 -0.05265582
80 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
81 0.00040999 -0.00156656 0.00079405 -0.00485086 -0.02749935
82 0.00045413 -0.00137004 0.00060499 -0.00430111 -0.04873685
83 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000
84 -0.00084366 0.00093881 -0.00108162 0.00096524 0.00591551
85 -0.00021602 0.00025660 -0.00021304 0.00019054 0.00377462
86 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
87 -0.00089415 0.00120975 -0.00127950 0.00133503 0.01146415
88 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
89 -0.00003933 0.00030275 -0.00029732 0.00044934 -0.00946866
90 -0.00203278 0.00407394 -0.00396384 0.00405643 0.00870232
91 -0.00071246 0.00225246 -0.00163913 0.00075078 0.00992796
92 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
93 -0.00213507 0.00440648 -0.00507961 0.00568295 0.00980841
94 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
95 -0.00151378 0.00235371 -0.00270644 0.00381548 -0.01351529
96 -0.00028798 0.00013653 -0.00002922 0.00015326 0.00838895
97 0.00005221 -0.00033479 0.00070401 -0.00069633 0.00146347
98 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
99 0.00003087 -0.00035447 0.00017630 -0.00028419 0.00125211
100 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
101 -0.00022715 0.00014737 -0.00013577 0.00021124 0.00129548
102 -0.00048709 0.00006205 0.00017399 -0.00030251 0.01134824
103 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
104 -0.00022774 0.00008034 0.00025716 -0.00024513 0.00130324
105 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
106 -0.49910167 -0.49903226 -0.49996331 -0.49975685 -0.01777162
107 0.00184227 0.00159618 -0.00000935 -0.00004514 0.40572820
108 -0.00252510 -0.00343364 -0.00337910 -0.00403036 -0.00640670
109 0.00165837 0.00494343 0.00650119 0.02150319 -0.09591756
110 0.00074941 0.00002311 0.00055141 0.00022564 -0.09804772
111 -0.00084618 -0.00057795 0.00117421 0.00116895 0.16410414
112 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
113 -0.00225017 -0.00229416 -0.00157182 -0.00211987 0.03298867
114 0.00232607 0.00203499 -0.00223892 -0.00236084 -0.05265587
115 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
116 -0.00041089 -0.00156632 -0.00079727 -0.00485033 0.02749922
117 0.00045492 0.00136978 0.00060785 0.00430071 -0.04873683
118 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000
119 -0.00084420 -0.00093832 -0.00108226 -0.00096452 0.00591549
120 0.00021617 0.00025647 0.00021316 0.00019040 -0.00377462
121 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
122 -0.00089485 -0.00120923 -0.00128038 -0.00133417 0.01146415
123 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
124 -0.00003950 -0.00030273 -0.00029762 -0.00044915 -0.00946862
125 -0.00203514 -0.00407276 -0.00396655 -0.00405380 0.00870229
126 0.00071377 0.00225204 0.00163964 0.00074969 -0.00992798
127 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
128 -0.00213762 -0.00440524 -0.00508340 -0.00567958 0.00980839
129 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
130 -0.00151514 -0.00235283 -0.00270898 -0.00381368 -0.01351525
131 0.00028806 0.00013636 0.00002932 0.00015324 -0.00838894
132 0.00005241 0.00033476 0.00070448 0.00069586 0.00146346
133 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
134 -0.00003108 -0.00035445 -0.00017649 -0.00028407 -0.00125210
135 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
136 0.00022723 0.00014723 0.00013591 0.00021115 -0.00129548
137 -0.00048713 -0.00006177 0.00017419 0.00030240 0.01134824
138 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
139 -0.00022778 -0.00008021 0.00025732 0.00024496 0.00130326
140 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
141 -0.00090564 -0.00062036 0.00074970 0.00097527 0.08840700
142 0.00348468 0.00658536 -0.00488501 -0.00438469 -0.05015578
143 0.00024120 0.00052552 -0.00011106 -0.00124938 -0.03229109
144 -0.00009137 -0.00019401 0.00010502 0.00012548 -0.00144985
145 -0.00011739 -0.00018200 0.00017469 0.00014963 -0.00156614
146 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
147 -0.00099546 -0.00187541 0.00124217 0.00110001 0.00726954
148 -0.00101340 -0.00180412 0.00125209 0.00097413 0.00693049
149 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
150 0.00006231 0.00015034 -0.00002914 -0.00001962 0.00012422
151 0.00025488 0.00033281 -0.00025333 -0.00022300 -0.00136301
152 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
153 0.00011364 0.00013055 -0.00012937 -0.00002347 0.00028088
154 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
155 -0.00013736 -0.00011680 0.00011167 0.00014871 0.00054215
156 -0.00090528 0.00062089 0.00074905 -0.00097577 0.08840668
157 0.00348086 -0.00658738 -0.00488209 0.00438793 -0.05015569
158 0.00024090 -0.00052566 -0.00011023 0.00124945 -0.03229100
159 0.00009126 -0.00019407 -0.00010493 0.00012555 0.00144984
160 -0.00011729 0.00018207 0.00017459 -0.00014975 -0.00156613
161 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
162 0.00099438 -0.00187598 -0.00124144 0.00110084 -0.00726954
163 -0.00101236 0.00180470 0.00125144 -0.00097496 0.00693049
164 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
165 0.00006222 -0.00015037 -0.00002912 0.00001964 0.00012422
166 -0.00025469 0.00033295 0.00025318 -0.00022317 0.00136301
167 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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130 0.88281149 -1.25938877 -1.28656749 0.95586571 1.14988321
131 -1.05685465 -0.99832991 0.04460473 0.20095703 -0.27492038
132 -2.25491246 0.26889715 0.08493762 0.87658562 0.25279384
133 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
134 -0.11067748 -0.19706397 0.60199379 0.17561240 -0.05719133
135 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
136 -0.81257351 -0.72201127 0.28806776 0.22761752 -0.21960942
137 -4.68309765 1.32040596 0.82051380 0.57763454 0.35068691
138 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
139 -1.97266397 0.85990967 0.56603734 0.63492888 0.31437001
140 0.00000000 -0.00000000 0.00000000 0.00000000 0.00000000
141 1.59952034 -0.45677485 -0.16989377 0.50050997 0.25232845
142 -4.96428761 -6.90306791 -7.78140460 -7.50850159 -10.04409162
143 -1.18422474 -0.37744962 -0.57442466 -0.37494278 -0.61101507
144 -0.30215503 0.22010165 0.18588327 -0.01180189 -0.08695999
145 -0.26806716 0.23864371 0.15189137 0.09470486 -0.06211444
146 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
147 0.54582354 2.49855322 2.18830569 2.33507698 2.46220307
148 1.31401693 2.57149246 2.78196397 1.84242350 2.32561323
149 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
150 0.29653730 -0.26573764 -0.08580874 0.00355583 0.04707772
151 0.03001482 -0.45261628 -0.35968233 -0.19759796 -0.02146252
152 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
153 0.09831556 -0.30414229 -0.19680926 -0.04403677 0.02413742
154 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
155 0.07766330 0.05386139 0.09381452 0.15815042 -0.00820624
156 -1.59952034 -0.45677486 0.16989379 0.50050996 -0.25232846
157 4.96428823 -6.90306775 7.78140483 -7.50850144 10.04409175
158 1.18422477 -0.37744960 0.57442467 -0.37494277 0.61101507
159 -0.30215503 -0.22010165 0.18588328 0.01180189 -0.08695999
160 0.26806715 0.23864371 -0.15189138 0.09470486 0.06211444
161 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
162 0.54582371 -2.49855319 2.18830577 -2.33507695 2.46220311
163 -1.31401711 2.57149240 -2.78196406 1.84242347 -2.32561326
164 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
165 -0.29653731 -0.26573765 0.08580875 0.00355583 -0.04707772
166 0.03001480 0.45261627 -0.35968234 0.19759797 -0.02146252
167 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
168 -0.09831554 -0.30414229 0.19680927 -0.04403677 -0.02413742
169 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
170 -0.07766329 0.05386139 -0.09381452 0.15815042 0.00820624
171 1.59952034 -0.45677486 0.16989379 -0.50050996 0.25232846
172 -4.96428823 -6.90306775 7.78140483 7.50850144 -10.04409175
173 -1.18422477 -0.37744960 0.57442467 0.37494277 -0.61101507
174 0.30215503 -0.22010165 0.18588328 -0.01180189 0.08695999
175 0.26806715 -0.23864371 0.15189138 0.09470486 0.06211444
176 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
177 -0.54582371 -2.49855319 2.18830577 2.33507695 -2.46220311
178 -1.31401711 -2.57149240 2.78196406 1.84242347 -2.32561326
179 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
180 0.29653731 -0.26573765 0.08580875 -0.00355583 0.04707772
181 0.03001480 -0.45261627 0.35968234 0.19759797 -0.02146252
182 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
183 0.09831554 -0.30414229 0.19680927 0.04403677 0.02413742
184 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
185 0.07766329 0.05386139 -0.09381452 -0.15815042 -0.00820624
186 -1.59952034 -0.45677485 -0.16989377 -0.50050997 -0.25232845
187 4.96428761 -6.90306791 -7.78140460 7.50850159 10.04409162
188 1.18422474 -0.37744962 -0.57442466 0.37494278 0.61101507
189 0.30215503 0.22010165 0.18588327 0.01180189 0.08695999
190 -0.26806716 -0.23864371 -0.15189137 0.09470486 -0.06211444
191 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
192 -0.54582354 2.49855322 2.18830569 -2.33507698 -2.46220307
193 1.31401693 -2.57149246 -2.78196397 1.84242350 2.32561323
194 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
195 -0.29653730 -0.26573764 -0.08580874 -0.00355583 -0.04707772
196 0.03001482 0.45261628 0.35968232 -0.19759796 -0.02146252
197 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
198 -0.09831556 -0.30414229 -0.19680926 0.04403677 -0.02413742
199 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
200 -0.07766330 0.05386139 0.09381452 -0.15815042 0.00820624
---------------------------------------
UHF spin-up orbital energies
---------------------------------------
1
1 -11.25065677
2 -11.25012291
3 -11.24915969
4 -11.24853162
5 -1.18516534
6 -0.94684695
7 -0.85171160
8 -0.71795891
9 -0.70523622
10 -0.56444209
11 -0.56314638
12 -0.54807472
13 -0.46089084
14 -0.34230081
15 -0.23977754
16 0.16083515
17 0.16575421
18 0.16761440
19 0.17723344
20 0.17890448
21 0.26151127
22 0.29702973
23 0.31617440
24 0.36369234
25 0.38124713
26 0.41305334
27 0.43905221
28 0.44358747
29 0.47571307
30 0.48290377
31 0.49262647
32 0.51394621
33 0.55966618
34 0.56314395
35 0.58155593
36 0.60309050
37 0.60611931
38 0.61075089
39 0.69866750
40 0.70521046
41 0.71345439
42 0.78197812
43 0.81933455
44 0.87321407
45 0.87900002
46 0.89740563
47 0.93515050
48 1.04336392
49 1.06148511
50 1.07442400
51 1.09895386
52 1.12345218
53 1.16375681
54 1.16575951
55 1.17806399
56 1.20025760
57 1.21931696
58 1.25628898
59 1.30286832
60 1.30785073
61 1.34709200
62 1.38162662
63 1.40467252
64 1.44794912
65 1.50366460
66 1.50445110
67 1.50557894
68 1.52027915
69 1.52229121
70 1.52936671
71 1.61043818
72 1.65104752
73 1.74585316
74 1.81707944
75 1.81891802
76 1.85074452
77 1.85114623
78 1.94509541
79 2.03367165
80 2.07937281
81 2.11934987
82 2.23240001
83 2.36778611
84 2.40166948
85 2.58870279
86 2.62048263
87 2.62172280
88 2.62840293
89 2.66706794
90 2.68193497
91 2.73468244
92 2.78022447
93 2.81029079
94 2.81239210
95 2.87195281
96 2.91481575
97 2.94594772
98 3.01049223
99 3.02093980
100 3.02540126
101 3.02598481
102 3.19972606
103 3.20452836
104 3.21266334
105 3.24100523
106 3.25916736
107 3.27847837
108 3.28345421
109 3.29420677
110 3.32528572
111 3.35716903
112 3.38060407
113 3.39471631
114 3.44103697
115 3.45669833
116 3.47052215
117 3.47136619
118 3.49381683
119 3.49564378
120 3.56572344
121 3.60381371
122 3.61057121
123 3.64233881
124 3.69650924
125 3.72155088
126 3.77726957
127 3.79112083
128 3.79502074
129 3.81386521
130 3.83491405
131 3.87549661
132 3.88539190
133 3.90180535
134 3.90600323
135 3.92245443
136 3.93894063
137 4.01031927
138 4.06588576
139 4.09351077
140 4.13823794
141 4.14224701
142 4.17750469
143 4.22443469
144 4.22871808
145 4.27568698
146 4.28198910
147 4.28788005
148 4.29514059
149 4.32381948
150 4.33232781
151 4.48964714
152 4.50040006
153 4.50651371
154 4.62669196
155 4.65367127
156 4.68467588
157 4.75527152
158 4.76981161
159 4.77590357
160 4.88684299
161 5.02005839
162 5.02392602
163 5.02551703
164 5.13132132
165 5.16303010
166 5.17806232
167 5.19367575
168 5.23690133
169 5.25286000
170 5.31791579
171 5.37958932
172 5.39867750
173 5.42644816
174 5.45351001
175 5.53680802
176 5.56087128
177 5.63859867
178 6.03430730
179 6.05117794
180 6.07139270
181 6.09560279
182 6.41923340
183 6.55431604
184 6.67432383
185 6.68169453
186 7.14611942
187 7.33970861
188 8.00447873
189 8.06186901
190 8.15188673
191 8.59095148
192 8.72323886
193 8.79482247
194 8.87212221
195 9.88074783
196 10.05599151
197 11.93712563
198 15.25584165
199 20.28219115
200 30.66109583
---------------------------------------
UHF spin-down orbital energies
---------------------------------------
1
1 -11.23995649
2 -11.23935577
3 -11.23846317
4 -11.23794444
5 -1.13721771
6 -0.88942998
7 -0.80278827
8 -0.69305167
9 -0.69052155
10 -0.55419545
11 -0.53167051
12 -0.44922810
13 -0.37949638
14 0.06053854
15 0.12979155
16 0.16415681
17 0.17336878
18 0.18165077
19 0.18355841
20 0.27286671
21 0.29848207
22 0.31000779
23 0.32182898
24 0.36819171
25 0.41336320
26 0.42017430
27 0.46550839
28 0.49690169
29 0.50619400
30 0.51199141
31 0.51848127
32 0.54013529
33 0.57600153
34 0.59181552
35 0.61361319
36 0.61659800
37 0.62568867
38 0.63427461
39 0.71824293
40 0.72367966
41 0.74105186
42 0.82402477
43 0.84019318
44 0.88060177
45 0.90656897
46 0.92474407
47 0.95075543
48 1.06321967
49 1.07143715
50 1.09008268
51 1.10564243
52 1.13234599
53 1.17900002
54 1.18647209
55 1.19893373
56 1.21667411
57 1.25344457
58 1.26163476
59 1.31209132
60 1.32904937
61 1.35186692
62 1.38520461
63 1.42022051
64 1.47339581
65 1.51178242
66 1.51502870
67 1.52765332
68 1.52995686
69 1.53575396
70 1.54367408
71 1.62508754
72 1.68213359
73 1.75155254
74 1.82412333
75 1.82953545
76 1.85675592
77 1.89256432
78 1.96146290
79 2.07692354
80 2.08611906
81 2.16208423
82 2.25434557
83 2.37185908
84 2.41147025
85 2.60133389
86 2.62933679
87 2.63936698
88 2.64772734
89 2.69734257
90 2.71883946
91 2.75234883
92 2.79346405
93 2.82650280
94 2.83493125
95 2.87837844
96 2.94408927
97 2.96865830
98 3.02708092
99 3.03030564
100 3.03092522
101 3.03943892
102 3.21003555
103 3.22116643
104 3.23614027
105 3.25873396
106 3.28177827
107 3.29780002
108 3.30098829
109 3.30840921
110 3.35229543
111 3.38114453
112 3.40715280
113 3.41113130
114 3.44790994
115 3.47719124
116 3.48532999
117 3.49875350
118 3.50861553
119 3.51438235
120 3.56983816
121 3.61354794
122 3.63247481
123 3.65178924
124 3.70298607
125 3.72672456
126 3.78248334
127 3.79919686
128 3.81141603
129 3.81789158
130 3.85979215
131 3.88136386
132 3.89606927
133 3.91722101
134 3.92313120
135 3.93606942
136 3.94537148
137 4.01246595
138 4.07739887
139 4.11126731
140 4.14006376
141 4.14435819
142 4.18031329
143 4.22805091
144 4.24093298
145 4.28173793
146 4.28997180
147 4.29775613
148 4.29789273
149 4.33214417
150 4.33895339
151 4.50270410
152 4.50650233
153 4.52077266
154 4.62973175
155 4.65531360
156 4.68486563
157 4.75868806
158 4.77674556
159 4.77715976
160 4.90684898
161 5.02545550
162 5.03621272
163 5.04298425
164 5.13396945
165 5.17023439
166 5.17837897
167 5.19892696
168 5.25287089
169 5.25689817
170 5.31974387
171 5.38150280
172 5.40919445
173 5.43758376
174 5.46229630
175 5.54462005
176 5.56478455
177 5.64116903
178 6.03714838
179 6.06051715
180 6.07406076
181 6.09931622
182 6.42615086
183 6.55773020
184 6.67719522
185 6.68837045
186 7.14954373
187 7.34266928
188 8.00897996
189 8.07138249
190 8.15571703
191 8.59958755
192 8.72742292
193 8.80401639
194 8.88147422
195 9.88467642
196 10.05936449
197 11.94238392
198 15.26151996
199 20.28665931
200 30.66469513
Total CPU time for UHF = 383.038 seconds
AO to MO transformation... Please be patient
Total CPU time for AO to MO transformation = 7049.678 seconds
************************************************
| One-shot G0W0 calculation |
| *** Unrestricted version *** |
************************************************
Tamm-Dancoff approximation activated!
-------------------------------------------------------------
RPA@UHF calculation: spin-conserved manifold
-------------------------------------------------------------
| State | Excitation energy (au) | Excitation energy (eV) |
-------------------------------------------------------------
| 1 | 0.401991 | 10.938731 |
| 2 | 0.409333 | 11.138513 |
| 3 | 0.418845 | 11.397364 |
| 4 | 0.420240 | 11.435307 |
| 5 | 0.422181 | 11.488134 |
| 6 | 0.504270 | 13.721875 |
| 7 | 0.504370 | 13.724598 |
| 8 | 0.505848 | 13.764832 |
| 9 | 0.511333 | 13.914092 |
| 10 | 0.511859 | 13.928385 |
| 11 | 0.513403 | 13.970420 |
| 12 | 0.520833 | 14.172576 |
| 13 | 0.522579 | 14.220099 |
| 14 | 0.544722 | 14.822639 |
| 15 | 0.544967 | 14.829299 |
| 16 | 0.553920 | 15.072931 |
| 17 | 0.559368 | 15.221187 |
| 18 | 0.561983 | 15.292341 |
| 19 | 0.563921 | 15.345073 |
| 20 | 0.577516 | 15.714999 |
-------------------------------------------------------------
*** 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| -306.145964 -305.854795| 11.778629 11.741923| 0.787583 0.778099| -296.869311 -296.718420|
| 2| -306.131437 -305.838448| 11.761821 11.716322| 0.804709 0.772975| -296.666597 -296.782022|
| 3| -306.105227 -305.814160| 11.735250 11.712978| 0.802740 0.809573| -296.684869 -296.331645|
| 4| -306.088136 -305.800044| 11.779706 11.695877| 0.731779 0.796092| -297.467998 -296.489052|
| 5| -32.249991 -30.945270| 4.437230 3.635389| 0.354489 0.529966| -30.677042 -29.018638|
| 6| -25.765018 -24.202622| 3.194795 2.301712| 0.654607 0.807630| -23.673682 -22.343690|
| 7| -23.176253 -21.844982| 2.196541 1.698537| 0.483333 0.876679| -22.114592 -20.355910|
| 8| -19.536657 -18.858896| 1.313866 1.015351| 0.882260 0.902415| -18.377486 -17.942628|
| 9| -19.190455 -18.790049| 1.120875 1.013664| 0.897126 0.901945| -18.184889 -17.875780|
| 10| -15.359252 -15.080426| 0.711545 0.678453| 0.920616 0.921159| -14.704192 -14.455463|
| 11| -15.323994 -14.467491| 1.721112 0.595557| 0.847541 0.919738| -13.865281 -13.919735|
| 12| -14.913873 -12.224119| 0.632198 0.202800| 0.919157 0.929417| -14.332783 -12.035633|
| 13| -12.541479 -10.326622| 0.245097 -1.057854| 0.928984 0.937719| -12.313787 -11.318592|
| 14| -9.314480 1.647338| 0.246838 -1.939382| 0.926864 0.939510| -9.085694 -0.174731|
| 15| -6.524679 3.531808| -0.249251 -1.901922| 0.936845 0.944141| -6.758189 1.736125|
| 16| 4.376547 4.466934| -0.627798 -0.633122| 0.978255 0.978383| 3.762401 3.847499|
| 17| 4.510402 4.717605| -0.986568 -0.648058| 0.945001 0.977565| 3.578094 4.084086|
| 18| 4.561020 4.942969| -0.666022 -0.588517| 0.976390 0.979690| 3.910723 4.366405|
| 19| 4.822768 4.994879| -0.586894 -0.549382| 0.979362 0.980769| 4.247986 4.456062|
| 20| 4.868239 7.425081| -0.550839 -1.235030| 0.980109 0.962813| 4.328357 6.235978|
| 21| 7.116084 8.122111| -1.213923 -2.195471| 0.962408 0.921345| 5.947796 6.099325|
| 22| 8.082591 8.435742| -1.114013 -1.142349| 0.965831 0.964498| 7.006643 7.333948|
| 23| 8.603544 8.757413| -0.831397 -0.839874| 0.974162 0.974228| 7.793628 7.939183|
| 24| 9.896573 10.019007| -1.029606 -1.033800| 0.966092 0.965745| 8.901879 9.020619|
| 25| 10.374263 11.248186| -1.222729 -1.512755| 0.960454 0.954706| 9.199887 9.803949|
| 26| 11.239754 11.433525| -1.413724 -1.333546| 0.954921 0.957732| 9.889758 10.156345|
| 27| 11.947219 12.667128| -1.477843 -1.745157| 0.948662 0.939058| 10.545245 11.028325|
| 28| 12.070630 13.521384| -1.176401 -2.030192| 0.958835 0.935632| 10.942655 11.621871|
| 29| 12.944812 13.774240| -1.306543 -1.758358| 0.953328 0.937256| 11.699247 12.126209|
| 30| 13.140481 13.931996| -1.564962 -1.526731| 0.947469 0.953685| 11.657729 12.475976|
| 31| 13.405049 14.108594| -1.183789 -1.327420| 0.957361 0.945728| 12.271736 12.853216|
| 32| 13.985189 14.697830| -1.580773 -2.377162| 0.954157 0.924609| 12.476884 12.499885|
| 33| 15.229292 15.673800| -1.662448 -1.782018| 0.935726 0.869336| 13.673696 14.124628|
| 34| 15.323927 16.104120| -1.660529 -1.469393| 0.899760 0.879642| 13.829850 14.811581|
| 35| 15.824943 16.697265| -1.383739 -2.025686| 0.875866 0.864569| 14.612973 14.945919|
| 36| 16.410928 16.778486| -1.088323 -1.145013| 0.887080 0.776703| 15.445499 15.889151|
| 37| 16.493346 17.025856| -1.957907 -2.171932| 0.880808 0.858507| 14.768805 15.161236|
| 38| 16.619378 17.259491| -1.974678 -6.944470| 0.843234 0.056198| 14.954264 16.869225|
| 39| 19.011711 19.544386| -1.883382 -2.319889| 0.922676 0.805950| 17.273960 17.674670|
| 40| 19.189754 19.692327| -2.197146 -2.806833| 0.880282 0.696479| 17.255646 17.737426|
| 41| 19.414083 20.165048| -2.710489 -2.196174| 0.826378 0.800738| 17.174194 18.406488|
| 42| 21.278709 22.422856| -1.834375 -1.465500| 0.894442 0.709623| 19.637966 21.382903|
| 43| 22.295229 22.862821| -1.480843 -2.311273| 0.844691 0.701304| 21.044374 21.241917|
| 44| 23.761365 23.962395| -1.735231 -1.647152| 0.814335 0.504884| 22.348307 23.130774|
| 45| 23.918809 24.668998| -1.949889 -2.066373| 0.656580 0.628379| 22.638551 23.370533|
| 46| 24.419651 25.163568| -1.899639 -1.882145| 0.634664 0.469219| 23.214019 24.280430|
| 47| 25.446741 25.871373| -1.927764 -1.813674| 0.736293 0.713996| 24.027343 24.576417|
| 48| 28.391378 28.931681| -3.018012 -3.424946| 0.541277 0.528917| 26.757798 27.120168|
| 49| 28.884481 29.155290| -1.999705 -2.248161| 0.393812 0.429737| 28.096973 28.189173|
| 50| 29.236566 29.662661| -2.063308 -2.318239| 0.331519 0.345248| 28.552540 28.862292|
| 51| 29.904058 30.086063| -2.079288 -1.684615| 0.427766 0.239014| 29.014608 29.683417|
| 52| 30.570691 30.812704| -1.748854 -1.654596| 0.349180 0.234168| 29.960026 30.425250|
| 53| 31.667436 32.082225| -3.345471 -2.312907| 0.230894 0.558826| 30.894987 30.789713|
| 54| 31.721932 32.285550| -2.323806 -3.028040| 0.597863 0.191707| 30.332614 31.705052|
| 55| 32.056754 32.624649| -2.969834 -4.047964| 0.176746 0.208166| 31.531849 31.782002|
| 56| 32.660673 33.107389| -2.361604 -2.583202| 0.442512 0.246369| 31.615635 32.470967|
| 57| 33.179305 34.107964| -2.738244 -3.295932| 0.394105 0.358621| 32.100150 32.925973|
| 58| 34.185364 34.330830| -2.911654 -2.955026| 0.332288 0.393807| 33.217856 33.167122|
| 59| 35.452853 35.703824| -3.060620 -2.919265| 0.365479 0.389469| 34.334259 34.566860|
| 60| 35.588431 36.165275| -2.824522 -3.135478| 0.323830 0.338923| 34.673766 35.102589|
| 61| 36.656240 36.786173| -2.259890 -2.258908| 0.267645 0.237118| 36.051393 36.250545|
| 62| 37.595975 37.693337| -3.060974 -3.252259| 0.345206 0.384127| 36.539310 36.444057|
| 63| 38.223086 38.646169| -3.330368 -3.226506| 0.353117 0.324779| 37.047077 37.598266|
| 64| 39.400702 40.093142| -2.726332 -3.256524| 0.164845 0.168328| 38.951280 39.544977|
| 65| 40.916798 41.137695| -2.654776 -3.122303| 0.306766 0.238608| 40.102403 40.392687|
| 66| 40.938200 41.226031| -2.650437 -2.785581| 0.124652 0.117668| 40.607817 40.898256|
| 67| 40.968890 41.569564| -3.208387 -3.471326| 0.243495 0.174763| 40.187663 40.962904|
| 68| 41.368903 41.632247| -2.415133 -2.616798| 0.317920 0.291946| 40.601083 40.868284|
| 69| 41.423654 41.789994| -3.070015 -2.934991| 0.171971 0.167545| 40.895702 41.298250|
| 70| 41.616188 42.005511| -3.168535 -2.163871| 0.182276 0.226198| 41.038641 41.516049|
| 71| 43.822255 44.220884| -3.117260 -3.160405| 0.308638 0.313281| 42.860149 43.230790|
| 72| 44.927291 45.773186| -3.060220 -2.880522| 0.241390 0.255794| 44.188585 45.036366|
| 73| 47.507084 47.662172| -2.740790 -2.933458| 0.203445 0.213813| 46.949483 47.034960|
| 74| 49.445250 49.636924| -4.073622 -4.274477| 0.147430 0.150339| 48.844678 48.994305|
| 75| 49.495280 49.784195| -3.522372 -3.505712| 0.162683 0.152038| 48.922250 49.251194|
| 76| 50.361324 50.524902| -4.227414 -2.413231| 0.113760 0.163617| 49.880413 50.130055|
| 77| 50.372255 51.499298| -2.919063 -4.206769| 0.137340 0.096048| 49.971352 51.095248|
| 78| 52.928742 53.374124| -2.831727 -3.190483| 0.085595 0.083646| 52.686360 53.107252|
| 79| 55.339024 56.515968| -3.048628 -4.533038| 0.100338 0.106658| 55.033132 56.032483|
| 80| 56.582616 56.766191| -2.388864 -2.340509| 0.075266 0.083247| 56.402816 56.571351|
| 81| 57.670448 58.833308| -5.255367 -6.209843| 0.095561 0.092453| 57.168241 58.259191|
| 82| 60.746698 61.343867| -4.002509 -4.075151| 0.080732 0.070153| 60.423567 61.057982|
| 83| 64.430742 64.541573| -3.140075 -2.958365| 0.102760 0.100597| 64.108069 64.243970|
| 84| 65.352755 65.619448| -2.768691 -3.772101| 0.086090 0.088118| 65.114399 65.287056|
| 85| 70.442191 70.785901| -5.055665 -4.484193| 0.068310 0.077878| 70.096836 70.436681|
| 86| 71.306964 71.547898| -2.788940 -2.910039| 0.096749 0.089950| 71.037138 71.286140|
| 87| 71.340711 71.820834| -3.025353 -1.821420| 0.107515 0.086886| 71.015439 71.662579|
| 88| 71.522487 72.048331| -2.173232 -2.539938| 0.103014 0.120722| 71.298614 71.741705|
| 89| 72.574615 73.398430| -1.417070 -0.152966| 0.092360 0.058658| 72.443734 73.389457|
| 90| 72.979168 73.983390| -1.677986 -2.491675| 0.079097 0.070576| 72.846444 73.807537|
| 91| 74.414499 74.895226| -3.674840 -3.780816| 0.092753 0.104910| 74.073647 74.498583|
| 92| 75.653761 76.014029| -3.365613 -3.001311| 0.078862 0.074449| 75.388344 75.790583|
| 93| 76.471908 76.913059| -2.366114 -2.919374| 0.084561 0.084548| 76.271826 76.666231|
| 94| 76.529087 77.142409| -2.373415 -3.066889| 0.115893 0.113537| 76.254025 76.794203|
| 95| 78.149817 78.324667| -2.699087 -2.340447| 0.111820 0.105886| 77.848004 78.076845|
| 96| 79.316177 80.112749| -2.468145 -2.501005| 0.108003 0.109511| 79.049609 79.838862|
| 97| 80.163320 80.781307| -2.463540 -3.216419| 0.129206 0.095608| 79.845016 80.473793|
| 98| 81.919666 82.371067| -2.624770 -2.580740| 0.095931 0.098455| 81.667870 82.116980|
| 99| 82.203959 82.458817| -3.267352 -3.969521| 0.082051 0.091270| 81.935871 82.096518|
|100| 82.325362 82.475676| -4.091269 -3.354639| 0.091601 0.094445| 81.950598 82.158847|
|101| 82.341241 82.707346| -2.430120 -3.139749| 0.088340 0.077882| 82.126564 82.462817|
|102| 87.068981 87.349517| -3.406613 -3.716155| 0.061371 0.072709| 86.859912 87.079318|
|103| 87.199658 87.652403| -3.616879 -1.841032| 0.120630 0.096021| 86.763355 87.475625|
|104| 87.421022 88.059862| -2.699713 -3.184426| 0.088226 0.114422| 87.182837 87.695493|
|105| 88.192244 88.674668| -4.071347 -4.087902| 0.099966 0.099735| 87.785249 88.266960|
|106| 88.686461 89.301735| -1.698029 -0.562800| 0.113339 0.074377| 88.494008 89.259876|
|107| 89.211941 89.737709| -3.748062 -3.850206| 0.094950 0.098318| 88.856061 89.359165|
|108| 89.347340 89.824467| -2.379068 -3.841439| 0.133599 0.072478| 89.029500 89.546045|
|109| 89.639932 90.026400| -4.121777 -2.476802| 0.083166 0.126729| 89.297142 89.712518|
|110| 90.485633 91.220605| -2.487493 -3.883783| 0.102681 0.124946| 90.230214 90.735343|
|111| 91.353222 92.005629| -2.443899 -2.824021| 0.125751 0.155016| 91.045900 91.567859|
|112| 91.990922 92.713350| -3.502599 -3.609390| 0.208334 0.169225| 91.261212 92.102552|
|113| 92.374936 92.821611| -2.682369 -2.225128| 0.174607 0.176351| 91.906575 92.429207|
|114| 93.635385 93.822408| -2.838963 -2.691349| 0.099671 0.112875| 93.352424 93.518622|
|115| 94.061553 94.619193| -2.893926 -3.415035| 0.174682 0.159454| 93.556036 94.074653|
|116| 94.437718 94.840660| -3.378112 -3.207016| 0.109702 0.099818| 94.067132 94.520541|
|117| 94.460685 95.205932| -2.959214 -3.511111| 0.144069 0.132376| 94.034354 94.741146|
|118| 95.071599 95.474291| -3.119574 -2.295063| 0.151663 0.125725| 94.598473 95.185745|
|119| 95.121312 95.631215| -2.142498 -2.597901| 0.131858 0.105986| 94.838807 95.355874|
|120| 97.028277 97.140244| -1.814444 -2.082610| 0.148936 0.164734| 96.758041 96.797167|
|121| 98.064766 98.329648| -3.155439 -2.544304| 0.070275 0.076544| 97.843019 98.134896|
|122| 98.248647 98.844674| -3.410651 -3.773101| 0.098123 0.100527| 97.913983 98.465376|
|123| 99.113087 99.370247| -3.211532 -3.000365| 0.103916 0.108129| 98.779359 99.045821|
|124| 100.587140 100.763383| -3.659123 -3.102114| 0.104251 0.128416| 100.205672 100.365022|
|125| 101.268557 101.409341| -1.956217 -2.185960| 0.102034 0.092626| 101.068957 101.206864|
|126| 102.784740 102.926614| -2.230822 -2.835116| 0.176256 0.243120| 102.391545 102.237342|
|127| 103.161652 103.381412| -2.540199 -2.868130| 0.074841 0.072353| 102.971541 103.173895|
|128| 103.267774 103.713913| -3.516484 -5.212176| 0.092621 0.069772| 102.942073 103.350251|
|129| 103.780559 103.890122| -3.190107 -3.158125| 0.122292 0.123203| 103.390434 103.501033|
|130| 104.353327 105.030294| -1.931918 -0.615697| 0.071000 0.051348| 104.216161 104.998679|
|131| 105.457634 105.617290| -2.575607 -3.733692| 0.096063 0.071610| 105.210213 105.349921|
|132| 105.726899 106.017445| -2.478324 -2.657899| 0.118175 0.110361| 105.434023 105.724115|
|133| 106.173531 106.593013| -2.975829 -3.361807| 0.060562 0.067657| 105.993309 106.365564|
|134| 106.287762 106.753838| -3.642544 -3.337658| 0.101205 0.113804| 105.919119 106.373998|
|135| 106.735422 107.105905| -2.824911 -3.474408| 0.133393 0.122233| 106.358600 106.681217|
|136| 107.184034 107.359026| -3.730339 -3.493045| 0.067011 0.067535| 106.934059 107.123122|
|137| 109.126346 109.184760| -3.161496 -2.712040| 0.124533 0.136646| 108.732634 108.814170|
|138| 110.638387 110.951675| -3.999214 -3.621524| 0.108707 0.125632| 110.203645 110.496694|
|139| 111.390102 111.873282| -2.870968 -2.885469| 0.149692 0.139328| 110.960341 111.471255|
|140| 112.607190 112.656873| -3.284477 -2.876732| 0.115860 0.103929| 112.226649 112.357896|
|141| 112.716282 112.773730| -2.686443 -1.913408| 0.091664 0.074869| 112.470034 112.630476|
|142| 113.675693 113.752119| -2.923168 -3.173469| 0.111698 0.119119| 113.349180 113.374098|
|143| 114.952723 115.051125| -4.029681 -3.008261| 0.077152 0.063239| 114.641824 114.860887|
|144| 115.069280 115.401664| -4.183214 -3.800945| 0.118331 0.146913| 114.574278 114.843258|
|145| 116.347369 116.512024| -2.946002 -2.758706| 0.124544 0.134273| 115.980461 116.141603|
|146| 116.518858 116.736079| -3.025694 -2.584997| 0.130574 0.106472| 116.123780 116.460849|
|147| 116.679159 116.947901| -4.798242 -2.842087| 0.076321 0.086811| 116.312953 116.701178|
|148| 116.876729 116.951618| -2.738724 -4.920596| 0.093092 0.083595| 116.621775 116.540279|
|149| 117.657121 117.883647| -2.880261 -2.817839| 0.111706 0.104536| 117.335378 117.589082|
|150| 117.888644 118.068936| -4.352774 -3.160111| 0.076685 0.109206| 117.554852 117.723833|
|151| 122.169521 122.524819| -4.042452 -2.961096| 0.086766 0.071638| 121.818774 122.312693|
|152| 122.462123 122.628175| -3.908585 -4.174052| 0.049064 0.044783| 122.270352 122.441248|
|153| 122.628484 123.016490| -3.529393 -2.897511| 0.077684 0.080313| 122.354308 122.783782|
|154| 125.898701 125.981418| -4.653193 -4.885147| 0.060044 0.061404| 125.619303 125.681448|
|155| 126.632845 126.677536| -3.790017 -4.118056| 0.066632 0.074563| 126.380308 126.370479|
|156| 127.476524 127.481687| -3.052546 -3.271474| 0.113209 0.109344| 127.130949 127.123972|
|157| 129.397529 129.490498| -2.532794 -2.331595| 0.079051 0.080524| 129.197309 129.302749|
|158| 129.793185 129.981867| -3.228866 -3.503690| 0.044069 0.047365| 129.650893 129.815915|
|159| 129.958956 129.993138| -5.256520 -4.181308| 0.056861 0.084003| 129.660066 129.641894|
|160| 132.977771 133.522162| -3.516696 -3.351955| 0.070292 0.062467| 132.730577 133.312776|
|161| 136.602747 136.749609| -1.471068 -0.988490| 0.084719 0.068850| 136.478120 136.681552|
|162| 136.707990 137.042328| -4.552865 -3.053963| 0.054902 0.087096| 136.458031 136.776341|
|163| 136.751284 137.226591| -2.946636 -3.644615| 0.081723 0.055101| 136.510476 137.025770|
|164| 139.630365 139.702424| -2.908123 -3.648678| 0.073268 0.087272| 139.417294 139.383996|
|165| 140.493205 140.689244| -2.020583 -3.427592| 0.046873 0.051625| 140.398493 140.512293|
|166| 140.902253 140.910869| -3.599874 -4.190752| 0.072769 0.082313| 140.640292 140.565916|
|167| 141.327116 141.470008| -1.891471 -1.471124| 0.082674 0.080701| 141.170741 141.351287|
|168| 142.503344 142.937898| -1.601894 -1.614149| 0.070505 0.071298| 142.390403 142.822812|
|169| 142.937601 143.047485| -1.547985 -2.573115| 0.049061 0.045634| 142.861656 142.930065|
|170| 144.707859 144.757604| -1.566714 -1.972609| 0.082461 0.080182| 144.578667 144.599435|
|171| 146.386082 146.438150| -0.923055 -0.488912| 0.058090 0.053980| 146.332462 146.411759|
|172| 146.905498 147.191678| -1.380829 -5.246391| 0.054654 0.052887| 146.830029 146.914210|
|173| 147.661176 147.964191| 2.782104 1.547093| 0.034249 0.042257| 147.756459 148.029567|
|174| 148.397566 148.636653| -2.168889 -3.541065| 0.063686 0.065349| 148.259439 148.405248|
|175| 150.664220 150.876796| -3.236244 -3.087221| 0.048137 0.049294| 150.508436 150.724616|
|176| 151.319015 151.425500| -1.968449 -1.330126| 0.062335 0.061276| 151.196312 151.343996|
|177| 153.434085 153.504028| -0.945647 -0.279429| 0.064676 0.056292| 153.372925 153.488299|
|178| 164.201865 164.279175| -3.140044 -3.114634| 0.062143 0.058684| 164.006732 164.096395|
|179| 164.660939 164.915072| 1.380545 2.060976| 0.043587 0.038891| 164.721113 164.995224|
|180| 165.211010 165.283612| -3.166178 -3.011455| 0.049948 0.048757| 165.052865 165.136781|
|181| 165.869801 165.970848| -2.530631 -2.480081| 0.049496 0.050277| 165.744545 165.846156|
|182| 174.676238 174.864472| -3.289650 -2.978470| 0.058692 0.054944| 174.483160 174.700822|
|183| 178.352024 178.444928| -1.713817 -1.369264| 0.075487 0.075648| 178.222653 178.341345|
|184| 181.617602 181.695737| -0.238713 -0.320952| 0.052091 0.054341| 181.605168 181.678296|
|185| 181.818169 181.999830| -0.907542 -0.896377| 0.082701 0.089667| 181.743115 181.919455|
|186| 194.455814 194.548994| -2.318131 -2.246323| 0.081233 0.087492| 194.267505 194.352460|
|187| 199.723644 199.804208| 0.783982 0.420606| 0.051252 0.047611| 199.763825 199.824234|
|188| 217.812961 217.935445| -1.320485 -1.275392| 0.120808 0.114684| 217.653436 217.789179|
|189| 219.374630 219.633505| -2.138314 -2.713064| 0.098052 0.083975| 219.164963 219.405674|
|190| 221.824137 221.928364| -0.799137 -0.658459| 0.082383 0.077033| 221.758301 221.877641|
|191| 233.771697 234.006697| -0.090244 -0.411493| 0.076158 0.071963| 233.764824 233.977084|
|192| 237.371420 237.485274| -0.866811 -0.718454| 0.128847 0.115828| 237.259734 237.402057|
|193| 239.319309 239.569488| -3.260522 -3.077604| 0.125514 0.103770| 238.910067 239.250124|
|194| 241.422742 241.677223| -3.316395 -3.746811| 0.114964 0.104551| 241.041475 241.285492|
|195| 268.868843 268.975746| -0.200972 -0.395375| 0.089548 0.084285| 268.850847 268.942422|
|196| 273.637467 273.729250| 0.470821 0.495360| 0.089508 0.091556| 273.679609 273.774604|
|197| 324.825734 324.968819| -0.768926 -0.962457| 0.181983 0.142886| 324.685802 324.831298|
|198| 415.132596 415.287111| -0.239634 -0.165470| 0.197415 0.202913| 415.085289 415.253535|
|199| 551.906533 552.028118| -2.163502 -1.961343| 0.240646 0.258923| 551.385894 551.520281|
|200| 834.330914 834.428856| 1.986853 2.435715| 0.067216 0.053462| 834.464462 834.559075|
--------------------------------------------------------------------------------------------------------------------------------
UG0W0 HOMO energy: -6.758189 eV
UG0W0 LUMO energy: -0.174731 eV
UG0W0 HOMO-LUMO gap : 6.583458 eV
--------------------------------------------------------------------------------------------------------------------------------
RPA@UG0W0 total energy : -154.539994 au
RPA@UG0W0 correlation energy: -0.873002 au
GM@UG0W0 total energy : -155.210431 au
GM@UG0W0 correlation energy: -1.543439 au
--------------------------------------------------------------------------------------------------------------------------------
-------------------------------------------------------------
BSE@UGW calculation: spin-flip manifold
-------------------------------------------------------------
| State | Excitation energy (au) | Excitation energy (eV) |
-------------------------------------------------------------
| 1 | -0.038253 | -1.040922 |
| 2 | 0.014615 | 0.397697 |
| 3 | 0.061130 | 1.663444 |
| 4 | 0.128583 | 3.498913 |
| 5 | 0.174839 | 4.757613 |
| 6 | 0.183205 | 4.985257 |
| 7 | 0.205461 | 5.590865 |
| 8 | 0.209279 | 5.694778 |
| 9 | 0.228375 | 6.214401 |
| 10 | 0.234206 | 6.373076 |
| 11 | 0.239921 | 6.528578 |
| 12 | 0.240808 | 6.552710 |
| 13 | 0.248069 | 6.750300 |
| 14 | 0.258015 | 7.020951 |
| 15 | 0.265152 | 7.215145 |
| 16 | 0.265957 | 7.237049 |
| 17 | 0.272495 | 7.414955 |
| 18 | 0.276030 | 7.511167 |
| 19 | 0.286263 | 7.789616 |
| 20 | 0.295862 | 8.050825 |
-------------------------------------------------------------
-------------------------------------------------------------
Excitation n. 1: -1.040922 eV f = 0.0000 <S**2> = 0.0418
-------------------------------------------------------------
14A -> 15B = -0.156807
15A -> 14B = -0.979546
-------------------------------------------------------------
Excitation n. 2: 0.397697 eV f = 0.0000 <S**2> = 2.0265
-------------------------------------------------------------
14A -> 14B = 0.714158
15A -> 15B = 0.689385
-------------------------------------------------------------
Excitation n. 3: 1.663444 eV f = 0.0000 <S**2> = 0.0381
-------------------------------------------------------------
14A -> 14B = 0.692078
15A -> 15B = -0.716791
-------------------------------------------------------------
Excitation n. 4: 3.498913 eV f = 0.0000 <S**2> = 0.0450
-------------------------------------------------------------
14A -> 15B = -0.976461
14A -> 32B = -0.101295
15A -> 14B = 0.168722
-------------------------------------------------------------
Excitation n. 5: 4.757613 eV f = 0.0000 <S**2> = 1.0346
-------------------------------------------------------------
13A -> 14B = -0.975917
15A -> 17B = -0.107681
15A -> 20B = 0.119713
-------------------------------------------------------------
Excitation n. 6: 4.985257 eV f = 0.0000 <S**2> = 1.0200
-------------------------------------------------------------
11A -> 14B = 0.751989
15A -> 21B = 0.640161
15A -> 38B = -0.110097
-------------------------------------------------------------
Excitation n. 7: 5.590865 eV f = 0.0000 <S**2> = 1.0227
-------------------------------------------------------------
13A -> 14B = -0.157539
15A -> 17B = 0.850642
15A -> 20B = -0.471111
15A -> 33B = -0.106359
-------------------------------------------------------------
Excitation n. 8: 5.694778 eV f = 0.0000 <S**2> = 1.0214
-------------------------------------------------------------
15A -> 16B = 0.985384
-------------------------------------------------------------
Excitation n. 9: 6.214401 eV f = 0.0000 <S**2> = 1.0233
-------------------------------------------------------------
15A -> 18B = -0.970540
15A -> 23B = -0.173529
-------------------------------------------------------------
Excitation n. 10: 6.373076 eV f = 0.0000 <S**2> = 1.0359
-------------------------------------------------------------
12A -> 14B = 0.936256
15A -> 19B = -0.303813
-------------------------------------------------------------
Excitation n. 11: 6.528578 eV f = 0.0000 <S**2> = 1.0247
-------------------------------------------------------------
12A -> 14B = 0.315676
14A -> 16B = 0.193606
15A -> 19B = 0.908465
15A -> 29B = -0.150452
-------------------------------------------------------------
Excitation n. 12: 6.552710 eV f = 0.0000 <S**2> = 1.0354
-------------------------------------------------------------
10A -> 14B = 0.514008
13A -> 15B = 0.842814
-------------------------------------------------------------
Excitation n. 13: 6.750300 eV f = 0.0000 <S**2> = 1.0191
-------------------------------------------------------------
11A -> 14B = -0.646159
15A -> 21B = 0.757785
-------------------------------------------------------------
Excitation n. 14: 7.020951 eV f = 0.0000 <S**2> = 1.0219
-------------------------------------------------------------
14A -> 18B = -0.141025
15A -> 17B = 0.485746
15A -> 20B = 0.841123
15A -> 27B = 0.106690
15A -> 35B = -0.112155
-------------------------------------------------------------
Excitation n. 15: 7.215145 eV f = 0.0000 <S**2> = 1.0193
-------------------------------------------------------------
11A -> 15B = -0.742821
14A -> 21B = -0.646484
14A -> 38B = 0.114609
-------------------------------------------------------------
Excitation n. 16: 7.237049 eV f = 0.0000 <S**2> = 1.0305
-------------------------------------------------------------
10A -> 14B = 0.844103
13A -> 15B = -0.515424
-------------------------------------------------------------
Excitation n. 17: 7.414955 eV f = 0.0000 <S**2> = 2.0093
-------------------------------------------------------------
13A -> 17B = -0.990371
13A -> 33B = 0.109723
-------------------------------------------------------------
Excitation n. 18: 7.511167 eV f = 0.0000 <S**2> = 1.0217
-------------------------------------------------------------
12A -> 15B = -0.123805
15A -> 22B = -0.980717
-------------------------------------------------------------
Excitation n. 19: 7.789616 eV f = 0.0000 <S**2> = 1.0227
-------------------------------------------------------------
14A -> 17B = 0.822062
14A -> 20B = -0.532000
14A -> 33B = -0.101457
15A -> 23B = 0.119108
-------------------------------------------------------------
Excitation n. 20: 8.050825 eV f = 0.0000 <S**2> = 1.0223
-------------------------------------------------------------
14A -> 16B = 0.966101
15A -> 19B = -0.212047
Thomas-Reiche-Kuhn sum rule = 0.000000
-------------------------------------------------------------------------------
Tr@BSE@UG0W0 correlation energy (spin-conserved) = 0.0000000000
Tr@BSE@UG0W0 correlation energy (spin-flip) = -0.0000000000
Tr@BSE@UG0W0 correlation energy = -0.0000000000
Tr@BSE@UG0W0 total energy = -153.6669919628
-------------------------------------------------------------------------------
Total CPU time for G0W0 = 56430.572 seconds
Total CPU time for QuAcK = 64150.605 seconds
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