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3f84c3cc51
sfBSE/output/cbutadiene/cbutadiene_rectangular_dynamical_correction_no_dTDA.out
EnzoMonino 3f84c3cc51 cbutadiene results
2021-01-15 11:10:58 +01:00

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2080 significant shell pairs computed in 0.010935 seconds
0
Computed Electron repulsion integrals Integrals in parallel in 499.555469 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 = 553.728 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 | -22.1112861307 | 0.000215 |
| 20 | -153.6669867528 | -22.1108470143 | 0.000289 |
| 21 | -153.6669906090 | -22.1121914613 | 0.000099 |
| 22 | -153.6669888407 | -22.1137589644 | 0.000251 |
| 23 | -153.6669883522 | -22.1138854893 | 0.000266 |
| 24 | -153.6669906395 | -22.1121472195 | 0.000090 |
| 25 | -153.6669906846 | -22.1128389723 | 0.000163 |
| 26 | -153.6669907512 | -22.1125787635 | 0.000139 |
| 27 | -153.6669902848 | -22.1127149725 | 0.000172 |
| 28 | -153.6669895848 | -22.1128674053 | 0.000211 |
| 29 | -153.6669781387 | -22.1144440350 | 0.000558 |
| 30 | -153.6669843312 | -22.1137385476 | 0.000408 |
| 31 | -153.6669913031 | -22.1122193362 | 0.000069 |
| 32 | -153.6669913933 | -22.1117132184 | 0.000104 |
| 33 | -153.6669915077 | -22.1119193182 | 0.000078 |
| 34 | -153.6669914838 | -22.1118835340 | 0.000084 |
| 35 | -153.6669913965 | -22.1118279539 | 0.000093 |
| 36 | -153.6669914311 | -22.1118467715 | 0.000090 |
| 37 | -153.6669916950 | -22.1120538369 | 0.000054 |
| 38 | -153.6669918316 | -22.1124173034 | 0.000050 |
| 39 | -153.6669918355 | -22.1123672658 | 0.000045 |
| 40 | -153.6669918127 | -22.1123961330 | 0.000050 |
| 41 | -153.6669917906 | -22.1124085053 | 0.000055 |
| 42 | -153.6669917490 | -22.1124488919 | 0.000063 |
| 43 | -153.6669917490 | -22.1124415205 | 0.000062 |
| 44 | -153.6669918982 | -22.1122658329 | 0.000023 |
| 45 | -153.6669919187 | -22.1122006005 | 0.000020 |
| 46 | -153.6669919196 | -22.1121616284 | 0.000025 |
| 47 | -153.6669919156 | -22.1121540485 | 0.000026 |
| 48 | -153.6669919117 | -22.1121464321 | 0.000028 |
| 49 | -153.6669918889 | -22.1121060689 | 0.000035 |
| 50 | -153.6669918974 | -22.1121188877 | 0.000032 |
| 51 | -153.6669919493 | -22.1123258929 | 0.000016 |
| 52 | -153.6669919498 | -22.1123073071 | 0.000014 |
| 53 | -153.6669919495 | -22.1123089922 | 0.000015 |
| 54 | -153.6669919471 | -22.1123159120 | 0.000016 |
| 55 | -153.6669919455 | -22.1123228976 | 0.000018 |
| 56 | -153.6669919533 | -22.1122952655 | 0.000012 |
| 57 | -153.6669919589 | -22.1122388491 | 0.000008 |
| 58 | -153.6669919589 | -22.1122427082 | 0.000007 |
| 59 | -153.6669919587 | -22.1122422136 | 0.000008 |
| 60 | -153.6669919590 | -22.1122441614 | 0.000007 |
| 61 | -153.6669919608 | -22.1122593571 | 0.000005 |
| 62 | -153.6669919614 | -22.1122746672 | 0.000003 |
| 63 | -153.6669919616 | -22.1122888276 | 0.000005 |
| 64 | -153.6669919616 | -22.1122867776 | 0.000004 |
| 65 | -153.6669919616 | -22.1122868478 | 0.000004 |
| 66 | -153.6669919617 | -22.1122853135 | 0.000004 |
| 67 | -153.6669919618 | -22.1122843489 | 0.000004 |
| 68 | -153.6669919623 | -22.1122585769 | 0.000003 |
| 69 | -153.6669919627 | -22.1122851973 | 0.000002 |
| 70 | -153.6669919628 | -22.1122777163 | 0.000000 |
| 71 | -153.6669919628 | -22.1122782560 | 0.000000 |
| 72 | -153.6669919628 | -22.1122782845 | 0.000000 |
| 73 | -153.6669919628 | -22.1122780768 | 0.000000 |
| 74 | -153.6669919628 | -22.1122767368 | 0.000000 |
| 75 | -153.6669919628 | -22.1122768377 | 0.000000 |
| 76 | -153.6669919628 | -22.1122766001 | 0.000000 |
| 77 | -153.6669919628 | -22.1122781315 | 0.000000 |
| 78 | -153.6669919628 | -22.1122779819 | 0.000000 |
| 79 | -153.6669919628 | -22.1122780489 | 0.000000 |
| 80 | -153.6669919628 | -22.1122780380 | 0.000000 |
| 81 | -153.6669919628 | -22.1122775848 | 0.000000 |
----------------------------------------------------------
-------------------------------------------------
Summary
-------------------------------------------------
One-electron energy: -401.8909506165 au
One-electron a energy: -210.7027146009 au
One-electron b energy: -191.1882360156 au
Kinetic energy: 153.5357462234 au
Kinetic a energy: 78.0377410320 au
Kinetic b energy: 75.4980051914 au
Potential energy: -555.4266968399 au
Potential a energy: -288.7404556329 au
Potential b energy: -266.6862412070 au
-------------------------------------------------
Two-electron energy: 149.3418026696 au
Two-electron aa energy: 36.6042126941 au
Two-electron ab energy: 85.3702671717 au
Two-electron bb energy: 27.3673228039 au
Hartree energy: 171.4540802544 au
Hartree aa energy: 48.0908226463 au
Hartree ab energy: 85.3702671717 au
Hartree bb energy: 37.9929904364 au
Exchange energy: -22.1122775848 au
Exchange a energy: -11.4866099522 au
Exchange b energy: -10.6256676325 au
-------------------------------------------------
Electronic energy: -252.5491479469 au
Nuclear repulsion: 98.8821559841 au
UHF energy: -153.6669919628 au
-------------------------------------------------
UHF HOMO a energy: -6.524673 eV
UHF LUMO a energy: 4.376548 eV
UHF HOMOa-LUMOa gap: 10.901221 eV
-------------------------------------------------
UHF HOMO b energy: -10.326624 eV
UHF LUMO b energy: 1.647337 eV
UHF HOMOb-LUMOb gap : 11.973961 eV
-------------------------------------------------
S (exact) : 3.000000
S : 3.011889
<S**2> (exact) : 2.000000
<S**2> : 2.017868
-------------------------------------------------
Dipole moment (Debye)
X Y Z Tot.
-0.000000 0.000000 -0.000000 0.000000
-------------------------------------------------
-----------------------------------------
UHF spin-up orbital coefficients
-----------------------------------------
1 2 3 4 5
1 0.49870575 0.49886923 0.49955319 -0.49975131 0.01590179
2 -0.00119854 -0.00111101 0.00070072 -0.00095978 -0.42027717
3 0.00309594 0.00412999 0.00421915 -0.00519595 0.00740940
4 -0.00182407 -0.00461405 -0.00623163 0.02441627 0.09945414
5 -0.00083659 -0.00008360 -0.00054458 0.00011766 0.08861829
6 -0.00099087 -0.00066667 0.00111583 -0.00116877 0.15298314
7 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000
8 0.00241641 0.00251988 0.00193836 -0.00172140 -0.02454492
9 0.00255349 0.00238232 -0.00166812 0.00191463 -0.04449269
10 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
11 0.00038010 0.00138902 0.00078642 -0.00550825 -0.02814073
12 0.00044239 0.00130569 0.00050564 -0.00517458 -0.04929668
13 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
14 0.00042658 0.00054184 0.00068339 -0.00063327 -0.00282646
15 0.00021034 0.00023084 0.00018735 -0.00017543 -0.00387227
16 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
17 0.00050546 0.00084402 0.00080214 -0.00088722 -0.00835024
18 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
19 0.00040156 0.00071505 0.00072224 -0.00093821 0.00395978
20 0.00195090 0.00416677 0.00463306 -0.00507328 -0.00019715
21 0.00066857 0.00247087 0.00231200 -0.00163702 -0.00440279
22 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
23 0.00200113 0.00462584 0.00544185 -0.00626928 -0.00112328
24 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
25 0.00141123 0.00227632 0.00268253 -0.00416586 0.00424958
26 -0.00040211 -0.00012227 -0.00007958 -0.00006371 0.00847714
27 -0.00001474 0.00027163 0.00067102 -0.00062990 0.00206425
28 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
29 -0.00002241 0.00031274 0.00011340 -0.00021890 0.00174071
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 0.00026205 -0.00048039 0.01132228
33 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
34 -0.00026300 -0.00010991 0.00024998 -0.00023074 0.00213185
35 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
36 0.49869964 -0.49887533 0.49954807 0.49975643 0.01590179
37 -0.00119853 0.00111103 0.00070071 0.00095979 -0.42027721
38 0.00309589 -0.00413003 0.00421910 0.00519600 0.00740940
39 -0.00182402 0.00461407 -0.00623138 -0.02441633 0.09945415
40 0.00083659 -0.00008361 0.00054457 0.00011766 -0.08861829
41 -0.00099086 0.00066668 0.00111581 0.00116878 0.15298315
42 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000
43 -0.00241638 0.00251991 -0.00193834 -0.00172142 0.02454492
44 0.00255346 -0.00238236 -0.00166810 -0.00191465 -0.04449269
45 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
46 -0.00038008 0.00138903 -0.00078637 -0.00550826 0.02814073
47 0.00044238 -0.00130570 0.00050559 0.00517458 -0.04929668
48 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
49 0.00042657 -0.00054184 0.00068339 0.00063328 -0.00282645
50 -0.00021034 0.00023084 -0.00018735 -0.00017543 0.00387227
51 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
52 0.00050545 -0.00084403 0.00080213 0.00088723 -0.00835024
53 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
54 0.00040155 -0.00071506 0.00072224 0.00093821 0.00395978
55 0.00195085 -0.00416679 0.00463301 0.00507333 -0.00019715
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82 -3.91780092 0.97433280 1.35357303 -1.22407570 -0.87286475
83 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
84 -0.48568672 0.90862183 1.06346497 1.33057916 -1.68692748
85 -0.05411026 -0.28717595 -0.09814559 0.02302924 -0.14451046
86 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
87 -0.10628613 0.91046985 1.19420201 0.95027229 -1.57408266
88 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
89 -0.41329373 1.25316966 1.48022754 1.41546011 -1.74490507
90 3.46901713 -0.23405349 -3.05744476 -0.70331180 3.73066669
91 2.29837737 -2.01078716 -2.81020901 -2.98503586 6.79842877
92 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
93 -3.45890448 -0.00056991 0.00478068 -4.78005792 4.93592692
94 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
95 -0.87987191 1.26010482 1.28681095 0.95598022 -1.14998152
96 -1.06487345 -0.99864848 0.04456165 -0.20085757 -0.27490828
97 2.25298307 -0.26901775 -0.08494965 0.87661003 -0.25276422
98 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
99 -0.11441292 -0.19720965 0.60197951 -0.17558661 -0.05717964
100 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
101 -0.81576236 -0.72214165 0.28803188 -0.22756403 -0.21964137
102 4.68032500 -1.32055000 -0.82036005 0.57773148 -0.35067363
103 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
104 1.97202963 -0.86001223 -0.56598421 0.63495269 -0.31439180
105 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
106 -0.40036329 -4.24517758 5.26482639 -6.17930841 -8.03022431
107 -1.66903258 -14.50923934 18.09772727 -21.19486045 -27.76510086
108 0.87341015 3.19762357 -3.55866752 3.23136203 3.84579210
109 3.80936940 3.73329531 -4.67527149 5.34493054 12.70549105
110 -2.20411395 1.50067623 0.84520805 0.31952642 -0.92793279
111 -6.05039139 -1.70869209 1.02005118 1.74268544 1.12920363
112 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
113 6.71521085 -6.29575050 -0.35734131 -2.39722214 2.89515362
114 17.62887905 6.87903158 -4.77259534 -5.81814299 -4.74044183
115 -0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
116 -0.74093878 -0.91737380 -0.02942762 -0.83264005 -1.28662768
117 3.91780091 0.97433280 -1.35357303 -1.22407570 0.87286475
118 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
119 0.48568672 0.90862183 -1.06346497 1.33057916 1.68692748
120 -0.05411026 0.28717595 -0.09814559 -0.02302924 -0.14451046
121 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
122 0.10628614 0.91046986 -1.19420201 0.95027229 1.57408266
123 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
124 0.41329373 1.25316966 -1.48022754 1.41546011 1.74490507
125 -3.46901713 -0.23405348 3.05744476 -0.70331180 -3.73066669
126 2.29837736 2.01078716 -2.81020901 2.98503586 6.79842877
127 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
128 3.45890448 -0.00056990 -0.00478068 -4.78005793 -4.93592691
129 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
130 0.87987191 1.26010482 -1.28681095 0.95598022 1.14998152
131 -1.06487345 0.99864848 0.04456165 0.20085757 -0.27490828
132 -2.25298307 -0.26901775 0.08494965 0.87661003 0.25276422
133 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
134 -0.11441292 0.19720965 0.60197951 0.17558661 -0.05717964
135 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
136 -0.81576236 0.72214165 0.28803188 0.22756403 -0.21964137
137 -4.68032499 -1.32055000 0.82036005 0.57773148 0.35067363
138 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
139 -1.97202963 -0.86001223 0.56598421 0.63495269 0.31439180
140 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
141 1.59591339 0.45566960 -0.16890131 0.50090711 0.25258204
142 -4.96048480 6.90632064 -7.78545118 -7.51030777 -10.04430116
143 -1.18221667 0.37797435 -0.57498819 -0.37507272 -0.61110798
144 -0.30170345 -0.22003561 0.18584253 -0.01185259 -0.08698754
145 -0.26753562 -0.23855111 0.15180483 0.09466783 -0.06214237
146 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
147 0.54461079 -2.49948460 2.18938124 2.33554278 2.46223734
148 1.31411462 -2.57249926 2.78306850 1.84289556 2.32563634
149 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
150 0.29637307 0.26571160 -0.08576957 0.00359076 0.04711048
151 0.02998673 0.45284977 -0.35986035 -0.19763994 -0.02146221
152 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
153 0.09771056 0.30410710 -0.19675620 -0.04401269 0.02417409
154 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
155 0.07743800 -0.05405116 0.09398283 0.15821295 -0.00817981
156 -1.59591339 0.45566960 0.16890131 0.50090711 -0.25258204
157 4.96048481 6.90632064 7.78545118 -7.51030777 10.04430116
158 1.18221667 0.37797435 0.57498819 -0.37507272 0.61110798
159 -0.30170345 0.22003561 0.18584253 0.01185259 -0.08698754
160 0.26753562 -0.23855111 -0.15180483 0.09466783 0.06214237
161 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
162 0.54461080 2.49948460 2.18938124 -2.33554278 2.46223734
163 -1.31411462 -2.57249926 -2.78306850 1.84289556 -2.32563634
164 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
165 -0.29637307 0.26571160 0.08576957 0.00359076 -0.04711048
166 0.02998673 -0.45284977 -0.35986035 0.19763994 -0.02146221
167 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
168 -0.09771056 0.30410710 0.19675620 -0.04401269 -0.02417409
169 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
170 -0.07743800 -0.05405116 -0.09398283 0.15821296 0.00817981
171 1.59591339 0.45566960 0.16890131 -0.50090711 0.25258204
172 -4.96048481 6.90632064 7.78545118 7.51030777 -10.04430116
173 -1.18221667 0.37797435 0.57498819 0.37507272 -0.61110798
174 0.30170345 0.22003561 0.18584253 -0.01185259 0.08698754
175 0.26753562 0.23855111 0.15180483 0.09466783 0.06214237
176 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
177 -0.54461080 2.49948460 2.18938124 2.33554278 -2.46223734
178 -1.31411462 2.57249926 2.78306850 1.84289556 -2.32563634
179 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
180 0.29637307 0.26571160 0.08576957 -0.00359076 0.04711048
181 0.02998673 0.45284977 0.35986035 0.19763994 -0.02146221
182 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
183 0.09771056 0.30410710 0.19675620 0.04401269 0.02417409
184 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
185 0.07743800 -0.05405116 -0.09398283 -0.15821296 -0.00817981
186 -1.59591339 0.45566960 -0.16890131 -0.50090711 -0.25258204
187 4.96048480 6.90632064 -7.78545118 7.51030777 10.04430116
188 1.18221667 0.37797435 -0.57498819 0.37507272 0.61110798
189 0.30170345 -0.22003561 0.18584253 0.01185259 0.08698754
190 -0.26753562 0.23855111 -0.15180483 0.09466783 -0.06214237
191 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
192 -0.54461079 -2.49948460 2.18938124 -2.33554278 -2.46223734
193 1.31411462 2.57249926 -2.78306850 1.84289556 2.32563634
194 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
195 -0.29637307 0.26571160 -0.08576957 -0.00359076 -0.04711048
196 0.02998673 -0.45284977 0.35986035 -0.19763994 -0.02146221
197 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
198 -0.09771056 0.30410710 -0.19675620 0.04401269 -0.02417409
199 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
200 -0.07743800 -0.05405116 0.09398283 -0.15821295 0.00817981
-----------------------------------------
UHF spin-down orbital coefficients
-----------------------------------------
1 2 3 4 5
1 0.49896303 0.49917078 -0.49980384 -0.49991645 -0.01777161
2 -0.00184182 -0.00159668 -0.00000934 -0.00004515 0.40572774
3 0.00252414 0.00343434 -0.00337781 -0.00403144 -0.00640668
4 -0.00165701 -0.00494389 0.00649432 0.02150527 -0.09591762
5 -0.00074940 -0.00002332 0.00055135 0.00022582 -0.09804783
6 -0.00084603 -0.00057819 -0.00117382 -0.00116931 -0.16410409
7 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000
8 0.00224955 0.00229479 -0.00157116 -0.00212038 0.03298870
9 0.00232552 0.00203565 0.00223815 0.00236154 0.05265584
10 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
11 0.00041046 0.00156644 -0.00079572 -0.00485059 0.02749931
12 0.00045454 0.00136991 -0.00060648 -0.00430091 0.04873685
13 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
14 0.00084394 0.00093856 -0.00108195 -0.00096486 0.00591550
15 0.00021610 0.00025653 -0.00021310 -0.00019047 0.00377463
16 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
17 0.00089451 0.00120948 -0.00127996 -0.00133458 0.01146415
18 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
19 0.00003942 0.00030274 -0.00029747 -0.00044924 -0.00946864
20 0.00203400 0.00407332 -0.00396525 -0.00405506 0.00870231
21 0.00071315 0.00225224 -0.00163940 -0.00075022 0.00992798
22 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
23 0.00213639 0.00440584 -0.00508158 -0.00568120 0.00980840
24 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
25 0.00151449 0.00235325 -0.00270776 -0.00381454 -0.01351527
26 -0.00028802 -0.00013644 0.00002928 0.00015325 -0.00838895
27 0.00005231 0.00033477 -0.00070425 -0.00069609 -0.00146346
28 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
29 0.00003098 0.00035446 -0.00017640 -0.00028412 -0.00125211
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
31 -0.00022719 -0.00014730 0.00013585 0.00021119 -0.00129548
32 -0.00048711 -0.00006190 -0.00017409 -0.00030245 -0.01134824
33 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
34 -0.00022776 -0.00008027 -0.00025724 -0.00024504 -0.00130325
35 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
36 0.49895134 -0.49918247 -0.49979039 0.49992989 -0.01777161
37 -0.00184178 0.00159673 -0.00000934 0.00004515 0.40572770
38 0.00252406 -0.00343439 -0.00337770 0.00403153 -0.00640668
39 -0.00165689 0.00494393 0.00649375 -0.02150545 -0.09591762
40 0.00074940 -0.00002334 -0.00055134 0.00022583 0.09804783
41 -0.00084602 0.00057821 -0.00117379 0.00116935 -0.16410408
42 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000
43 -0.00224949 0.00229484 0.00157111 -0.00212043 -0.03298870
44 0.00232547 -0.00203570 0.00223808 -0.00236160 0.05265584
45 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
46 -0.00041042 0.00156645 0.00079559 -0.00485061 -0.02749931
47 0.00045451 -0.00136992 -0.00060636 0.00430092 0.04873686
48 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
49 0.00084392 -0.00093858 -0.00108193 0.00096489 0.00591550
50 -0.00021609 0.00025654 0.00021310 -0.00019047 -0.00377463
51 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
52 0.00089449 -0.00120950 -0.00127993 0.00133462 0.01146415
53 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
54 0.00003941 -0.00030274 -0.00029746 0.00044925 -0.00946864
55 0.00203391 -0.00407337 -0.00396514 0.00405517 0.00870231
56 -0.00071309 0.00225226 0.00163937 -0.00075026 -0.00992798
57 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
58 0.00213629 -0.00440589 -0.00508143 0.00568133 0.00980840
59 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
60 0.00151443 -0.00235329 -0.00270766 0.00381461 -0.01351527
61 0.00028802 -0.00013645 -0.00002927 0.00015325 0.00838895
62 0.00005231 -0.00033477 -0.00070424 0.00069610 -0.00146346
63 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
64 -0.00003097 0.00035446 0.00017639 -0.00028413 0.00125211
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
66 0.00022719 -0.00014730 -0.00013584 0.00021120 0.00129548
67 -0.00048711 0.00006192 -0.00017409 0.00030245 -0.01134824
68 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
69 -0.00022776 0.00008028 -0.00025723 0.00024505 -0.00130325
70 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
71 0.49895134 -0.49918247 0.49979038 -0.49992989 -0.01777161
72 -0.00184178 0.00159673 0.00000934 -0.00004515 0.40572770
73 0.00252406 -0.00343439 0.00337770 -0.00403153 -0.00640668
74 -0.00165689 0.00494393 -0.00649375 0.02150545 -0.09591762
75 0.00074940 -0.00002334 0.00055134 -0.00022583 0.09804783
76 0.00084602 -0.00057821 -0.00117379 0.00116935 0.16410408
77 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000
78 -0.00224949 0.00229484 -0.00157111 0.00212043 -0.03298870
79 -0.00232547 0.00203570 0.00223808 -0.00236160 -0.05265584
80 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
81 -0.00041042 0.00156645 -0.00079559 0.00485061 -0.02749931
82 -0.00045451 0.00136992 -0.00060636 0.00430092 -0.04873686
83 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
84 0.00084392 -0.00093858 0.00108193 -0.00096489 0.00591550
85 0.00021609 -0.00025654 0.00021310 -0.00019047 0.00377463
86 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
87 0.00089449 -0.00120950 0.00127993 -0.00133462 0.01146415
88 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
89 0.00003941 -0.00030274 0.00029746 -0.00044925 -0.00946864
90 0.00203391 -0.00407337 0.00396514 -0.00405517 0.00870231
91 0.00071309 -0.00225226 0.00163937 -0.00075026 0.00992798
92 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
93 0.00213629 -0.00440589 0.00508143 -0.00568133 0.00980840
94 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
95 0.00151443 -0.00235329 0.00270766 -0.00381461 -0.01351527
96 0.00028802 -0.00013645 0.00002927 -0.00015325 0.00838895
97 -0.00005231 0.00033477 -0.00070424 0.00069610 0.00146346
98 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
99 -0.00003097 0.00035446 -0.00017639 0.00028413 0.00125211
100 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
101 0.00022719 -0.00014730 0.00013584 -0.00021120 0.00129548
102 0.00048711 -0.00006192 -0.00017409 0.00030245 0.01134824
103 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
104 0.00022776 -0.00008028 -0.00025723 0.00024505 0.00130325
105 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
106 0.49896303 0.49917079 0.49980383 0.49991644 -0.01777161
107 -0.00184182 -0.00159668 0.00000934 0.00004515 0.40572774
108 0.00252414 0.00343434 0.00337781 0.00403144 -0.00640668
109 -0.00165701 -0.00494389 -0.00649432 -0.02150527 -0.09591762
110 -0.00074940 -0.00002332 -0.00055135 -0.00022582 -0.09804783
111 0.00084603 0.00057819 -0.00117382 -0.00116931 0.16410409
112 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000
113 0.00224955 0.00229479 0.00157116 0.00212038 0.03298870
114 -0.00232552 -0.00203565 0.00223815 0.00236154 -0.05265584
115 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
116 0.00041046 0.00156644 0.00079572 0.00485059 0.02749931
117 -0.00045454 -0.00136991 -0.00060648 -0.00430091 -0.04873685
118 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
119 0.00084394 0.00093856 0.00108195 0.00096486 0.00591550
120 -0.00021610 -0.00025653 -0.00021310 -0.00019047 -0.00377463
121 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
122 0.00089451 0.00120948 0.00127996 0.00133458 0.01146415
123 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
124 0.00003942 0.00030274 0.00029747 0.00044924 -0.00946864
125 0.00203400 0.00407332 0.00396525 0.00405506 0.00870231
126 -0.00071315 -0.00225224 -0.00163940 -0.00075022 -0.00992798
127 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
128 0.00213639 0.00440584 0.00508158 0.00568120 0.00980840
129 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
130 0.00151449 0.00235325 0.00270776 0.00381454 -0.01351527
131 -0.00028802 -0.00013644 -0.00002928 -0.00015325 -0.00838895
132 -0.00005231 -0.00033477 -0.00070425 -0.00069609 0.00146346
133 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
134 0.00003098 0.00035446 0.00017640 0.00028412 -0.00125211
135 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
136 -0.00022719 -0.00014730 -0.00013585 -0.00021119 -0.00129548
137 0.00048711 0.00006190 -0.00017409 -0.00030245 0.01134824
138 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
139 0.00022776 0.00008027 -0.00025724 -0.00024504 0.00130325
140 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
141 0.00090546 0.00062061 -0.00074938 -0.00097551 0.08840678
142 -0.00348285 -0.00658633 0.00488361 0.00438625 -0.05015571
143 -0.00024106 -0.00052558 0.00011066 0.00124942 -0.03229103
144 0.00009132 0.00019404 -0.00010498 -0.00012552 -0.00144985
145 0.00011734 0.00018204 -0.00017465 -0.00014969 -0.00156614
146 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
147 0.00099495 0.00187569 -0.00124182 -0.00110041 0.00726953
148 0.00101290 0.00180440 -0.00125178 -0.00097453 0.00693048
149 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
150 -0.00006226 -0.00015036 0.00002913 0.00001963 0.00012422
151 -0.00025479 -0.00033288 0.00025326 0.00022308 -0.00136301
152 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
153 -0.00011360 -0.00013058 0.00012936 0.00002352 0.00028088
154 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
155 0.00013733 0.00011684 -0.00011162 -0.00014874 0.00054215
156 0.00090545 -0.00062063 -0.00074936 0.00097553 0.08840677
157 -0.00348270 0.00658642 0.00488349 -0.00438638 -0.05015571
158 -0.00024104 0.00052559 0.00011063 -0.00124942 -0.03229102
159 -0.00009132 0.00019404 0.00010497 -0.00012552 0.00144984
160 0.00011734 -0.00018204 -0.00017464 0.00014969 -0.00156614
161 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
162 -0.00099490 0.00187571 0.00124179 -0.00110044 -0.00726953
163 0.00101286 -0.00180442 -0.00125176 0.00097456 0.00693048
164 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
165 -0.00006226 0.00015036 0.00002913 -0.00001963 0.00012422
166 0.00025478 -0.00033288 -0.00025325 0.00022309 0.00136301
167 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
168 -0.00011360 0.00013058 0.00012936 -0.00002352 0.00028088
169 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
170 0.00013733 -0.00011684 -0.00011161 0.00014875 0.00054215
171 0.00090545 -0.00062063 0.00074936 -0.00097553 0.08840677
172 -0.00348270 0.00658642 -0.00488349 0.00438638 -0.05015571
173 -0.00024104 0.00052559 -0.00011063 0.00124942 -0.03229102
174 -0.00009132 0.00019404 -0.00010497 0.00012552 0.00144984
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172 -2.43440655 -4.42857589 -3.55169793 -1.73676856 -4.11602951
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174 -0.35419708 0.17151129 -0.27898328 -0.47597954 0.37177987
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178 -0.79483385 -1.28819830 -1.34018768 -1.02712648 -0.37673495
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181 -0.31684192 -0.06601173 -0.35938193 -0.39521882 -0.01013541
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183 -0.20423766 -0.04869126 -0.35013100 -0.34657516 0.40214648
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185 0.02311773 -0.08100260 -0.05896853 -0.02130854 0.26095422
186 0.67214822 0.15579714 -0.96619306 1.72613742 -2.86719518
187 2.43440655 -4.42857592 -3.55169811 1.73676821 4.11602950
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189 -0.35419708 -0.17151129 0.27898333 -0.47597952 0.37177987
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196 -0.31684192 0.06601174 0.35938197 -0.39521879 -0.01013541
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198 0.20423766 -0.04869126 -0.35013103 0.34657513 -0.40214648
199 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
200 -0.02311773 -0.08100259 -0.05896853 0.02130853 -0.26095422
196 197 198 199 200
1 -0.40150374 4.24445154 5.26440413 6.17908857 8.03015442
2 -1.67375972 14.50543464 18.09568338 21.19389445 27.76489676
3 0.87685579 -3.19794174 -3.55926607 -3.23170441 -3.84574659
4 3.80808570 -3.73254259 -4.67527676 -5.34537042 -12.70607305
5 -2.19457403 -1.50047510 0.84532722 -0.31968215 0.92792201
6 6.05251866 -1.70838283 -1.02017344 1.74260222 1.12920939
7 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
8 6.68730894 6.29397007 -0.35845654 2.39710974 -2.89515409
9 -17.63363876 6.87740179 4.77186322 -5.81819641 -4.74043890
10 -0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
11 -0.74500892 0.91728783 -0.02955595 0.83268626 1.28672928
12 -3.91933466 0.97421163 1.35329343 -1.22381576 0.87298518
13 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
14 0.48668407 -0.90781692 -1.06310759 -1.33040731 -1.68687128
15 0.05403622 0.28723228 0.09819594 -0.02298417 -0.14450514
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17 0.10714813 -0.90970166 -1.19390992 -0.95005765 -1.57402664
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19 0.41482933 -1.25287572 -1.48025913 -1.41548088 -1.74486382
20 -3.46006068 0.23381740 3.05640565 0.70270055 3.73073492
21 -2.29664577 2.01026432 2.80909972 2.98443730 6.79855520
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23 3.45963874 0.00048808 -0.00582957 4.77942793 4.93597619
24 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
25 0.88281150 -1.25938873 -1.28656751 -0.95586570 -1.14988321
26 -1.05685470 -0.99832993 0.04460472 -0.20095704 0.27492037
27 2.25491252 -0.26889715 -0.08493763 0.87658562 0.25279385
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29 -0.11067750 -0.19706398 0.60199379 -0.17561240 0.05719133
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
31 -0.81257353 -0.72201129 0.28806775 -0.22761752 0.21960942
32 4.68309784 -1.32040595 -0.82051382 0.57763454 0.35068691
33 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
34 1.97266405 -0.85990966 -0.56603735 0.63492887 0.31437002
35 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
36 0.40150374 4.24445154 -5.26440413 6.17908856 -8.03015443
37 1.67375972 14.50543462 -18.09568340 21.19389443 -27.76489678
38 -0.87685579 -3.19794173 3.55926607 -3.23170441 3.84574659
39 -3.80808570 -3.73254259 4.67527677 -5.34537042 12.70607305
40 -2.19457403 1.50047511 0.84532722 0.31968215 0.92792201
41 -6.05251867 -1.70838283 1.02017344 1.74260222 -1.12920939
42 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
43 6.68730893 -6.29397007 -0.35845653 -2.39710974 -2.89515409
44 17.63363882 6.87740178 -4.77186322 -5.81819640 4.74043890
45 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
46 -0.74500892 -0.91728784 -0.02955595 -0.83268626 1.28672928
47 3.91933467 0.97421163 -1.35329343 -1.22381576 -0.87298518
48 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
49 -0.48668407 -0.90781691 1.06310759 -1.33040731 1.68687128
50 0.05403622 -0.28723228 0.09819594 0.02298417 -0.14450514
51 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
52 -0.10714812 -0.90970166 1.19390992 -0.95005764 1.57402664
53 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
54 -0.41482933 -1.25287572 1.48025913 -1.41548088 1.74486382
55 3.46006069 0.23381740 -3.05640565 0.70270055 -3.73073492
56 -2.29664578 -2.01026432 2.80909972 -2.98443729 6.79855520
57 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
58 -3.45963874 0.00048809 0.00582957 4.77942793 -4.93597619
59 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
60 -0.88281150 -1.25938873 1.28656751 -0.95586570 1.14988322
61 -1.05685470 0.99832993 0.04460471 0.20095704 0.27492037
62 -2.25491252 -0.26889715 0.08493763 0.87658562 -0.25279385
63 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
64 -0.11067750 0.19706399 0.60199379 0.17561240 0.05719133
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
66 -0.81257353 0.72201129 0.28806775 0.22761752 0.21960942
67 -4.68309785 -1.32040594 0.82051382 0.57763454 -0.35068691
68 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
69 -1.97266406 -0.85990966 0.56603735 0.63492887 -0.31437002
70 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
71 -0.40150374 4.24445154 -5.26440413 -6.17908856 8.03015443
72 -1.67375972 14.50543462 -18.09568340 -21.19389443 27.76489678
73 0.87685579 -3.19794173 3.55926607 3.23170441 -3.84574659
74 3.80808570 -3.73254258 4.67527677 5.34537042 -12.70607305
75 2.19457403 1.50047511 0.84532722 -0.31968215 -0.92792201
76 -6.05251867 1.70838283 -1.02017344 1.74260222 -1.12920939
77 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
78 -6.68730893 -6.29397007 -0.35845654 2.39710974 2.89515409
79 17.63363882 -6.87740178 4.77186322 -5.81819640 4.74043890
80 -0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
81 0.74500892 -0.91728784 -0.02955595 0.83268626 -1.28672928
82 3.91933467 -0.97421163 1.35329343 -1.22381576 -0.87298518
83 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
84 0.48668407 -0.90781691 1.06310759 1.33040731 -1.68687128
85 0.05403622 0.28723228 -0.09819594 0.02298417 -0.14450514
86 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
87 0.10714812 -0.90970166 1.19390992 0.95005764 -1.57402664
88 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
89 0.41482933 -1.25287572 1.48025913 1.41548088 -1.74486382
90 -3.46006069 0.23381740 -3.05640565 -0.70270055 3.73073492
91 -2.29664578 2.01026432 -2.80909972 -2.98443729 6.79855520
92 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
93 3.45963874 0.00048809 0.00582957 -4.77942793 4.93597619
94 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
95 0.88281150 -1.25938873 1.28656751 0.95586570 -1.14988322
96 1.05685470 0.99832993 0.04460471 -0.20095704 -0.27492037
97 -2.25491252 0.26889715 -0.08493763 0.87658562 -0.25279385
98 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
99 0.11067750 0.19706399 0.60199379 -0.17561240 -0.05719133
100 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
101 0.81257353 0.72201129 0.28806775 -0.22761752 -0.21960942
102 -4.68309785 1.32040594 -0.82051382 0.57763454 -0.35068691
103 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
104 -1.97266406 0.85990966 -0.56603735 0.63492887 -0.31437002
105 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
106 0.40150374 4.24445154 5.26440413 -6.17908857 -8.03015442
107 1.67375972 14.50543464 18.09568338 -21.19389445 -27.76489676
108 -0.87685579 -3.19794174 -3.55926607 3.23170441 3.84574659
109 -3.80808570 -3.73254259 -4.67527676 5.34537042 12.70607305
110 2.19457403 -1.50047510 0.84532722 0.31968215 -0.92792201
111 6.05251866 1.70838283 1.02017344 1.74260222 1.12920939
112 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
113 -6.68730894 6.29397007 -0.35845654 -2.39710974 2.89515409
114 -17.63363876 -6.87740179 -4.77186322 -5.81819641 -4.74043890
115 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
116 0.74500892 0.91728783 -0.02955595 -0.83268626 -1.28672928
117 -3.91933466 -0.97421163 -1.35329343 -1.22381576 0.87298518
118 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
119 -0.48668407 -0.90781692 -1.06310759 1.33040731 1.68687128
120 0.05403622 -0.28723228 -0.09819594 -0.02298417 -0.14450514
121 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
122 -0.10714813 -0.90970166 -1.19390992 0.95005765 1.57402664
123 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
124 -0.41482933 -1.25287572 -1.48025913 1.41548088 1.74486382
125 3.46006068 0.23381740 3.05640565 -0.70270055 -3.73073492
126 -2.29664577 -2.01026432 -2.80909972 2.98443730 6.79855520
127 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
128 -3.45963874 0.00048808 -0.00582957 -4.77942793 -4.93597619
129 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
130 -0.88281150 -1.25938873 -1.28656751 0.95586570 1.14988321
131 1.05685470 -0.99832993 0.04460472 0.20095704 -0.27492037
132 2.25491252 0.26889715 0.08493763 0.87658562 0.25279385
133 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
134 0.11067750 -0.19706398 0.60199379 0.17561240 -0.05719133
135 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
136 0.81257353 -0.72201129 0.28806775 0.22761752 -0.21960942
137 4.68309784 1.32040595 0.82051382 0.57763454 0.35068691
138 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
139 1.97266405 0.85990966 0.56603735 0.63492887 0.31437002
140 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
141 -1.59952031 -0.45677485 -0.16989378 0.50050996 0.25232846
142 4.96428786 -6.90306783 -7.78140471 -7.50850151 -10.04409168
143 1.18422474 -0.37744961 -0.57442467 -0.37494277 -0.61101507
144 0.30215503 0.22010165 0.18588328 -0.01180189 -0.08695999
145 0.26806715 0.23864371 0.15189137 0.09470486 -0.06211444
146 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
147 -0.54582361 2.49855320 2.18830573 2.33507697 2.46220309
148 -1.31401701 2.57149243 2.78196401 1.84242349 2.32561325
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 -0.45261627 -0.35968233 -0.19759797 -0.02146252
152 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
153 -0.09831555 -0.30414229 -0.19680927 -0.04403677 0.02413742
154 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
155 -0.07766329 0.05386139 0.09381452 0.15815042 -0.00820624
156 1.59952031 -0.45677485 0.16989378 0.50050996 -0.25232846
157 -4.96428789 -6.90306783 7.78140471 -7.50850151 10.04409169
158 -1.18422474 -0.37744961 0.57442467 -0.37494277 0.61101507
159 0.30215503 -0.22010165 0.18588328 0.01180189 -0.08695999
160 -0.26806715 0.23864371 -0.15189137 0.09470486 0.06211444
161 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
162 -0.54582362 -2.49855320 2.18830573 -2.33507696 2.46220309
163 1.31401701 2.57149243 -2.78196402 1.84242349 -2.32561325
164 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
165 0.29653730 -0.26573764 0.08580874 0.00355583 -0.04707772
166 -0.03001481 0.45261627 -0.35968233 0.19759797 -0.02146252
167 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
168 0.09831555 -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 -1.59952031 -0.45677485 0.16989378 -0.50050996 0.25232846
172 4.96428789 -6.90306783 7.78140471 7.50850151 -10.04409169
173 1.18422474 -0.37744961 0.57442467 0.37494277 -0.61101507
174 -0.30215503 -0.22010165 0.18588328 -0.01180189 0.08695999
175 -0.26806715 -0.23864371 0.15189137 0.09470486 0.06211444
176 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
177 0.54582362 -2.49855320 2.18830573 2.33507696 -2.46220309
178 1.31401702 -2.57149243 2.78196402 1.84242349 -2.32561325
179 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
180 -0.29653730 -0.26573764 0.08580874 -0.00355583 0.04707772
181 -0.03001481 -0.45261627 0.35968233 0.19759797 -0.02146252
182 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
183 -0.09831555 -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 1.59952031 -0.45677485 -0.16989378 -0.50050996 -0.25232846
187 -4.96428786 -6.90306783 -7.78140471 7.50850151 10.04409168
188 -1.18422474 -0.37744961 -0.57442467 0.37494277 0.61101507
189 -0.30215503 0.22010165 0.18588328 0.01180189 0.08695999
190 0.26806715 -0.23864371 -0.15189137 0.09470486 -0.06211444
191 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
192 0.54582361 2.49855320 2.18830573 -2.33507697 -2.46220309
193 -1.31401701 -2.57149243 -2.78196401 1.84242349 2.32561325
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 0.45261627 0.35968233 -0.19759797 -0.02146252
197 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
198 0.09831555 -0.30414229 -0.19680927 0.04403677 -0.02413742
199 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
200 0.07766329 0.05386139 0.09381452 -0.15815042 0.00820624
---------------------------------------
UHF spin-up orbital energies
---------------------------------------
1
1 -11.25065638
2 -11.25012252
3 -11.24915930
4 -11.24853123
5 -1.18516496
6 -0.94684669
7 -0.85171139
8 -0.71795879
9 -0.70523603
10 -0.56444189
11 -0.56314612
12 -0.54807447
13 -0.46089063
14 -0.34230057
15 -0.23977732
16 0.16083516
17 0.16575437
18 0.16761442
19 0.17723345
20 0.17890448
21 0.26151136
22 0.29702977
23 0.31617443
24 0.36369238
25 0.38124722
26 0.41305338
27 0.43905226
28 0.44358756
29 0.47571318
30 0.48290380
31 0.49262651
32 0.51394623
33 0.55966630
34 0.56314406
35 0.58155601
36 0.60309052
37 0.60611940
38 0.61075095
39 0.69866761
40 0.70521063
41 0.71345455
42 0.78197822
43 0.81933454
44 0.87321409
45 0.87900005
46 0.89740565
47 0.93515059
48 1.04336405
49 1.06148518
50 1.07442410
51 1.09895393
52 1.12345218
53 1.16375690
54 1.16575950
55 1.17806401
56 1.20025767
57 1.21931705
58 1.25628907
59 1.30286843
60 1.30785086
61 1.34709208
62 1.38162667
63 1.40467267
64 1.44794919
65 1.50366470
66 1.50445126
67 1.50557905
68 1.52027925
69 1.52229127
70 1.52936677
71 1.61043830
72 1.65104762
73 1.74585321
74 1.81707958
75 1.81891811
76 1.85074472
77 1.85114627
78 1.94509552
79 2.03367184
80 2.07937286
81 2.11935007
82 2.23240019
83 2.36778616
84 2.40166954
85 2.58870299
86 2.62048266
87 2.62172304
88 2.62840312
89 2.66706814
90 2.68193516
91 2.73468265
92 2.78022469
93 2.81029092
94 2.81239237
95 2.87195295
96 2.91481596
97 2.94594791
98 3.01049242
99 3.02093996
100 3.02540149
101 3.02598498
102 3.19972622
103 3.20452859
104 3.21266348
105 3.24100543
106 3.25916752
107 3.27847859
108 3.28345439
109 3.29420700
110 3.32528593
111 3.35716920
112 3.38060426
113 3.39471640
114 3.44103710
115 3.45669848
116 3.47052232
117 3.47136638
118 3.49381693
119 3.49564399
120 3.56572351
121 3.60381385
122 3.61057139
123 3.64233891
124 3.69650938
125 3.72155100
126 3.77726959
127 3.79112097
128 3.79502088
129 3.81386534
130 3.83491423
131 3.87549673
132 3.88539200
133 3.90180549
134 3.90600334
135 3.92245454
136 3.93894081
137 4.01031934
138 4.06588583
139 4.09351090
140 4.13823801
141 4.14224715
142 4.17750465
143 4.22443480
144 4.22871816
145 4.27568708
146 4.28198907
147 4.28788021
148 4.29514059
149 4.32381950
150 4.33232782
151 4.48964727
152 4.50040024
153 4.50651382
154 4.62669207
155 4.65367131
156 4.68467589
157 4.75527159
158 4.76981182
159 4.77590359
160 4.88684318
161 5.02005846
162 5.02392622
163 5.02551712
164 5.13132139
165 5.16303028
166 5.17806230
167 5.19367583
168 5.23690153
169 5.25286006
170 5.31791580
171 5.37958938
172 5.39867761
173 5.42644829
174 5.45351011
175 5.53680824
176 5.56087137
177 5.63859882
178 6.03430744
179 6.05117807
180 6.07139285
181 6.09560294
182 6.41923361
183 6.55431621
184 6.67432399
185 6.68169471
186 7.14611958
187 7.33970874
188 8.00447893
189 8.06186928
190 8.15188688
191 8.59095171
192 8.72323908
193 8.79482270
194 8.87212243
195 9.88074806
196 10.05599176
197 11.93712578
198 15.25584182
199 20.28219138
200 30.66109613
---------------------------------------
UHF spin-down orbital energies
---------------------------------------
1
1 -11.23995653
2 -11.23935581
3 -11.23846321
4 -11.23794448
5 -1.13721787
6 -0.88943007
7 -0.80278835
8 -0.69305176
9 -0.69052160
10 -0.55419552
11 -0.53167056
12 -0.44922817
13 -0.37949645
14 0.06053852
15 0.12979155
16 0.16415680
17 0.17336877
18 0.18165076
19 0.18355841
20 0.27286670
21 0.29848207
22 0.31000786
23 0.32182898
24 0.36819172
25 0.41336318
26 0.42017433
27 0.46550841
28 0.49690167
29 0.50619401
30 0.51199150
31 0.51848131
32 0.54013526
33 0.57600150
34 0.59181549
35 0.61361314
36 0.61659802
37 0.62568864
38 0.63427457
39 0.71824287
40 0.72367962
41 0.74105188
42 0.82402482
43 0.84019321
44 0.88060180
45 0.90656901
46 0.92474411
47 0.95075543
48 1.06321962
49 1.07143716
50 1.09008267
51 1.10564244
52 1.13234603
53 1.17900006
54 1.18647211
55 1.19893375
56 1.21667412
57 1.25344458
58 1.26163475
59 1.31209131
60 1.32904936
61 1.35186691
62 1.38520462
63 1.42022049
64 1.47339583
65 1.51178237
66 1.51502868
67 1.52765331
68 1.52995685
69 1.53575395
70 1.54367407
71 1.62508753
72 1.68213358
73 1.75155255
74 1.82412329
75 1.82953544
76 1.85675593
77 1.89256431
78 1.96146288
79 2.07692353
80 2.08611909
81 2.16208422
82 2.25434556
83 2.37185911
84 2.41147027
85 2.60133386
86 2.62933681
87 2.63936696
88 2.64772731
89 2.69734255
90 2.71883944
91 2.75234880
92 2.79346401
93 2.82650279
94 2.83493122
95 2.87837842
96 2.94408924
97 2.96865829
98 3.02708089
99 3.03030561
100 3.03092518
101 3.03943889
102 3.21003553
103 3.22116640
104 3.23614023
105 3.25873393
106 3.28177824
107 3.29780000
108 3.30098826
109 3.30840919
110 3.35229539
111 3.38114452
112 3.40715277
113 3.41113130
114 3.44790993
115 3.47719123
116 3.48532997
117 3.49875347
118 3.50861552
119 3.51438232
120 3.56983816
121 3.61354791
122 3.63247481
123 3.65178923
124 3.70298607
125 3.72672455
126 3.78248335
127 3.79919685
128 3.81141603
129 3.81789158
130 3.85979214
131 3.88136386
132 3.89606927
133 3.91722100
134 3.92313120
135 3.93606943
136 3.94537147
137 4.01246595
138 4.07739887
139 4.11126731
140 4.14006377
141 4.14435818
142 4.18031331
143 4.22805091
144 4.24093299
145 4.28173794
146 4.28997180
147 4.29775614
148 4.29789272
149 4.33214418
150 4.33895340
151 4.50270409
152 4.50650231
153 4.52077265
154 4.62973174
155 4.65531360
156 4.68486564
157 4.75868806
158 4.77674553
159 4.77715976
160 4.90684896
161 5.02545550
162 5.03621271
163 5.04298423
164 5.13396945
165 5.17023436
166 5.17837899
167 5.19892696
168 5.25287087
169 5.25689816
170 5.31974388
171 5.38150279
172 5.40919444
173 5.43758377
174 5.46229630
175 5.54462002
176 5.56478454
177 5.64116902
178 6.03714837
179 6.06051715
180 6.07406074
181 6.09931620
182 6.42615085
183 6.55773019
184 6.67719521
185 6.68837045
186 7.14954372
187 7.34266928
188 8.00897996
189 8.07138247
190 8.15571702
191 8.59958754
192 8.72742291
193 8.80401637
194 8.88147420
195 9.88467641
196 10.05936449
197 11.94238392
198 15.26151995
199 20.28665930
200 30.66469512
Total CPU time for UHF = 5572.325 seconds
AO to MO transformation... Please be patient
Total CPU time for AO to MO transformation = 12297.595 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 | 10.938725 |
| 2 | 0.409333 | 11.138507 |
| 3 | 0.418845 | 11.397358 |
| 4 | 0.420240 | 11.435301 |
| 5 | 0.422181 | 11.488134 |
| 6 | 0.504269 | 13.721871 |
| 7 | 0.504369 | 13.724592 |
| 8 | 0.505848 | 13.764833 |
| 9 | 0.511333 | 13.914092 |
| 10 | 0.511858 | 13.928379 |
| 11 | 0.513404 | 13.970421 |
| 12 | 0.520832 | 14.172569 |
| 13 | 0.522579 | 14.220093 |
| 14 | 0.544722 | 14.822641 |
| 15 | 0.544967 | 14.829294 |
| 16 | 0.553920 | 15.072933 |
| 17 | 0.559368 | 15.221182 |
| 18 | 0.561983 | 15.292343 |
| 19 | 0.563921 | 15.345075 |
| 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| -306.145954 -305.854796| 11.778628 11.741925| 0.787583 0.778099| -296.869301 -296.718417|
| 2| -306.131427 -305.838450| 11.761820 11.716322| 0.804709 0.772975| -296.666587 -296.782024|
| 3| -306.105216 -305.814161| 11.735250 11.712978| 0.802740 0.809573| -296.684862 -296.331646|
| 4| -306.088126 -305.800045| 11.779700 11.695877| 0.731794 0.796092| -297.467815 -296.489053|
| 5| -32.249981 -30.945274| 4.437251 3.635394| 0.354487 0.529970| -30.677035 -29.018624|
| 6| -25.765011 -24.202625| 3.194795 2.301713| 0.654607 0.807631| -23.673676 -22.343689|
| 7| -23.176248 -21.844984| 2.196538 1.698538| 0.483327 0.876679| -22.114602 -20.355911|
| 8| -19.536654 -18.858899| 1.313866 1.015352| 0.882260 0.902415| -18.377483 -17.942630|
| 9| -19.190450 -18.790050| 1.120874 1.013664| 0.897126 0.901945| -18.184884 -17.875781|
| 10| -15.359246 -15.080428| 0.711545 0.678454| 0.920616 0.921159| -14.704186 -14.455464|
| 11| -15.323986 -14.467493| 1.721111 0.595557| 0.847541 0.919738| -13.865274 -13.919736|
| 12| -14.913866 -12.224121| 0.632198 0.202801| 0.919157 0.929417| -14.332777 -12.035635|
| 13| -12.541473 -10.326624| 0.245097 -1.057854| 0.928984 0.937719| -12.313782 -11.318594|
| 14| -9.314473 1.647337| 0.246837 -1.939382| 0.926864 0.939510| -9.085688 -0.174732|
| 15| -6.524673 3.531808| -0.249252 -1.901922| 0.936845 0.944141| -6.758184 1.736125|
| 16| 4.376548 4.466934| -0.627798 -0.633121| 0.978255 0.978383| 3.762401 3.847498|
| 17| 4.510406 4.717604| -0.986568 -0.648058| 0.945001 0.977565| 3.578099 4.084086|
| 18| 4.561021 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 -1.235031| 0.980109 0.962813| 4.328356 6.235977|
| 21| 7.116087 8.122111| -1.213922 -2.195471| 0.962408 0.921345| 5.947799 6.099324|
| 22| 8.082592 8.435744| -1.114012 -1.142349| 0.965831 0.964498| 7.006644 7.333950|
| 23| 8.603544 8.757413| -0.831397 -0.839874| 0.974162 0.974228| 7.793629 7.939183|
| 24| 9.896574 10.019007| -1.029606 -1.033800| 0.966092 0.965745| 8.901880 9.020619|
| 25| 10.374265 11.248185| -1.222729 -1.512755| 0.960454 0.954706| 9.199890 9.803948|
| 26| 11.239755 11.433526| -1.413723 -1.333546| 0.954921 0.957732| 9.889760 10.156345|
| 27| 11.947221 12.667129| -1.477843 -1.745158| 0.948662 0.939058| 10.545247 11.028326|
| 28| 12.070632 13.521383| -1.176401 -2.030191| 0.958835 0.935632| 10.942657 11.621870|
| 29| 12.944815 13.774241| -1.306544 -1.758357| 0.953328 0.937256| 11.699250 12.126210|
| 30| 13.140482 13.931998| -1.564962 -1.526731| 0.947469 0.953685| 11.657729 12.475978|
| 31| 13.405050 14.108595| -1.183789 -1.327420| 0.957361 0.945728| 12.271737 12.853217|
| 32| 13.985189 14.697829| -1.580773 -2.377162| 0.954157 0.924609| 12.476884 12.499884|
| 33| 15.229296 15.673799| -1.662449 -1.782017| 0.935726 0.869336| 13.673699 14.124628|
| 34| 15.323930 16.104120| -1.660530 -1.469393| 0.899759 0.879642| 13.829854 14.811581|
| 35| 15.824945 16.697264| -1.383740 -2.025685| 0.875866 0.864569| 14.612974 14.945919|
| 36| 16.410929 16.778487| -1.088323 -1.145015| 0.887080 0.776707| 15.445500 15.889146|
| 37| 16.493349 17.025855| -1.957908 -2.171932| 0.880808 0.858509| 14.768807 15.161233|
| 38| 16.619380 17.259490| -1.974678 -6.944506| 0.843234 0.056197| 14.954264 16.869227|
| 39| 19.011714 19.544384| -1.883381 -2.319889| 0.922679 0.805953| 17.273958 17.674662|
| 40| 19.189759 19.692325| -2.197146 -2.806832| 0.880281 0.696480| 17.255652 17.737422|
| 41| 19.414087 20.165049| -2.710490 -2.196175| 0.826378 0.800738| 17.174197 18.406487|
| 42| 21.278711 22.422857| -1.834374 -1.465501| 0.894446 0.709622| 19.637962 21.382905|
| 43| 22.295229 22.862822| -1.480843 -2.311273| 0.844691 0.701304| 21.044374 21.241916|
| 44| 23.761366 23.962396| -1.735231 -1.647150| 0.814335 0.504883| 22.348306 23.130778|
| 45| 23.918810 24.668999| -1.949890 -2.066376| 0.656578 0.628375| 22.638554 23.370540|
| 46| 24.419652 25.163569| -1.899639 -1.882143| 0.634664 0.469213| 23.214020 24.280443|
| 47| 25.446744 25.871373| -1.927762 -1.813676| 0.736295 0.713996| 24.027343 24.576415|
| 48| 28.391382 28.931679| -3.018013 -3.424946| 0.541274 0.528917| 26.757811 27.120166|
| 49| 28.884483 29.155290| -1.999706 -2.248162| 0.393816 0.429734| 28.096966 28.189180|
| 50| 29.236569 29.662660| -2.063306 -2.318240| 0.331518 0.345250| 28.552546 28.862288|
| 51| 29.904059 30.086063| -2.079290 -1.684615| 0.427767 0.239014| 29.014607 29.683416|
| 52| 30.570691 30.812705| -1.748854 -1.654600| 0.349179 0.234168| 29.960028 30.425250|
| 53| 31.667438 32.082226| -3.345471 -2.312908| 0.230893 0.558828| 30.894991 30.789709|
| 54| 31.721932 32.285551| -2.323806 -3.028035| 0.597863 0.191709| 30.332613 31.705050|
| 55| 32.056755 32.624649| -2.969831 -4.047967| 0.176746 0.208165| 31.531849 31.782004|
| 56| 32.660675 33.107389| -2.361602 -2.583198| 0.442514 0.246371| 31.615633 32.470964|
| 57| 33.179307 34.107964| -2.738245 -3.295927| 0.394104 0.358624| 32.100155 32.925966|
| 58| 34.185367 34.330830| -2.911653 -2.955025| 0.332291 0.393808| 33.217851 33.167116|
| 59| 35.452856 35.703823| -3.060622 -2.919266| 0.365479 0.389469| 34.334262 34.566861|
| 60| 35.588435 36.165275| -2.824528 -3.135480| 0.323829 0.338924| 34.673770 35.102587|
| 61| 36.656242 36.786172| -2.259892 -2.258907| 0.267646 0.237118| 36.051392 36.250545|
| 62| 37.595977 37.693338| -3.060974 -3.252261| 0.345205 0.384125| 36.539312 36.444063|
| 63| 38.223090 38.646168| -3.330375 -3.226505| 0.353117 0.324780| 37.047077 37.598265|
| 64| 39.400704 40.093143| -2.726334 -3.256525| 0.164845 0.168328| 38.951282 39.544977|
| 65| 40.916801 41.137694| -2.654780 -3.122305| 0.306764 0.238608| 40.102410 40.392686|
| 66| 40.938204 41.226030| -2.650429 -2.785588| 0.124652 0.117668| 40.607822 40.898256|
| 67| 40.968893 41.569564| -3.208391 -3.471327| 0.243495 0.174765| 40.187666 40.962897|
| 68| 41.368905 41.632246| -2.415129 -2.616796| 0.317924 0.291945| 40.601078 40.868286|
| 69| 41.423656 41.789993| -3.070009 -2.934994| 0.171972 0.167546| 40.895701 41.298246|
| 70| 41.616190 42.005511| -3.168537 -2.163871| 0.182276 0.226197| 41.038641 41.516050|
| 71| 43.822258 44.220884| -3.117263 -3.160404| 0.308638 0.313280| 42.860153 43.230792|
| 72| 44.927294 45.773186| -3.060222 -2.880520| 0.241391 0.255794| 44.188585 45.036366|
| 73| 47.507086 47.662172| -2.740787 -2.933458| 0.203445 0.213813| 46.949485 47.034961|
| 74| 49.445254 49.636923| -4.073629 -4.274480| 0.147429 0.150339| 48.844684 48.994302|
| 75| 49.495283 49.784195| -3.522374 -3.505705| 0.162683 0.152039| 48.922252 49.251191|
| 76| 50.361329 50.524902| -4.227415 -2.413239| 0.113758 0.163618| 49.880426 50.130053|
| 77| 50.372256 51.499298| -2.919063 -4.206783| 0.137340 0.096048| 49.971353 51.095245|
| 78| 52.928745 53.374124| -2.831688 -3.190464| 0.085595 0.083647| 52.686366 53.107251|
| 79| 55.339030 56.515968| -3.048644 -4.533017| 0.100338 0.106657| 55.033133 56.032492|
| 80| 56.582618 56.766192| -2.388860 -2.340505| 0.075266 0.083247| 56.402817 56.571352|
| 81| 57.670453 58.833308| -5.255397 -6.209852| 0.095560 0.092453| 57.168247 58.259190|
| 82| 60.746703 61.343867| -4.002524 -4.075156| 0.080732 0.070153| 60.423572 61.057982|
| 83| 64.430743 64.541574| -3.140086 -2.958373| 0.102759 0.100597| 64.108071 64.243971|
| 84| 65.352757 65.619448| -2.768690 -3.772111| 0.086090 0.088118| 65.114401 65.287056|
| 85| 70.442196 70.785900| -5.055677 -4.484190| 0.068310 0.077878| 70.096843 70.436680|
| 86| 71.306965 71.547899| -2.788957 -2.910039| 0.096749 0.089950| 71.037137 71.286141|
| 87| 71.340718 71.820833| -3.025350 -1.821427| 0.107516 0.086886| 71.015443 71.662577|
| 88| 71.522492 72.048330| -2.173221 -2.539943| 0.103015 0.120722| 71.298619 71.741704|
| 89| 72.574621 73.398429| -1.417078 -0.152971| 0.092360 0.058658| 72.443739 73.389457|
| 90| 72.979173 73.983389| -1.677993 -2.491667| 0.079098 0.070576| 72.846448 73.807538|
| 91| 74.414505 74.895226| -3.674839 -3.780795| 0.092753 0.104908| 74.073653 74.498588|
| 92| 75.653767 76.014028| -3.365607 -3.001307| 0.078861 0.074449| 75.388351 75.790584|
| 93| 76.471911 76.913058| -2.366122 -2.919373| 0.084561 0.084548| 76.271829 76.666231|
| 94| 76.529094 77.142408| -2.373428 -3.066875| 0.115894 0.113538| 76.254029 76.794202|
| 95| 78.149820 78.324666| -2.699089 -2.340457| 0.111822 0.105887| 77.848003 78.076843|
| 96| 79.316182 80.112749| -2.468143 -2.501009| 0.108002 0.109511| 79.049617 79.838861|
| 97| 80.163326 80.781307| -2.463551 -3.216414| 0.129206 0.095608| 79.845019 80.473791|
| 98| 81.919671 82.371066| -2.624752 -2.580744| 0.095930 0.098455| 81.667878 82.116979|
| 99| 82.203963 82.458816| -3.267325 -3.969524| 0.082051 0.091270| 81.935878 82.096517|
|100| 82.325368 82.475675| -4.091275 -3.354647| 0.091601 0.094445| 81.950603 82.158845|
|101| 82.341245 82.707345| -2.430133 -3.139760| 0.088339 0.077881| 82.126569 82.462816|
|102| 87.068985 87.349516| -3.406625 -3.716133| 0.061371 0.072709| 86.859916 87.079320|
|103| 87.199665 87.652402| -3.616891 -1.841025| 0.120631 0.096021| 86.763356 87.475625|
|104| 87.421026 88.059861| -2.699717 -3.184424| 0.088227 0.114422| 87.182839 87.695493|
|105| 88.192250 88.674667| -4.071359 -4.087907| 0.099965 0.099736| 87.785256 88.266957|
|106| 88.686466 89.301735| -1.698033 -0.562800| 0.113339 0.074377| 88.494012 89.259875|
|107| 89.211947 89.737709| -3.748053 -3.850207| 0.094950 0.098318| 88.856069 89.359165|
|108| 89.347345 89.824466| -2.379063 -3.841450| 0.133600 0.072479| 89.029501 89.546043|
|109| 89.639938 90.026400| -4.121715 -2.476801| 0.083167 0.126729| 89.297147 89.712517|
|110| 90.485639 91.220604| -2.487480 -3.883787| 0.102680 0.124945| 90.230225 90.735343|
|111| 91.353227 92.005629| -2.443907 -2.824022| 0.125751 0.155016| 91.045904 91.567859|
|112| 91.990927 92.713349| -3.502603 -3.609396| 0.208335 0.169225| 91.261212 92.102551|
|113| 92.374939 92.821611| -2.682374 -2.225131| 0.174607 0.176351| 91.906578 92.429206|
|114| 93.635389 93.822408| -2.838965 -2.691349| 0.099671 0.112875| 93.352426 93.518622|
|115| 94.061557 94.619193| -2.893929 -3.415037| 0.174682 0.159454| 93.556039 94.074653|
|116| 94.437722 94.840659| -3.378102 -3.207016| 0.109703 0.099818| 94.067133 94.520541|
|117| 94.460691 95.205931| -2.959217 -3.511106| 0.144069 0.132376| 94.034360 94.741146|
|118| 95.071601 95.474291| -3.119580 -2.295061| 0.151663 0.125725| 94.598476 95.185746|
|119| 95.121318 95.631214| -2.142507 -2.597905| 0.131859 0.105986| 94.838810 95.355873|
|120| 97.028279 97.140244| -1.814447 -2.082605| 0.148936 0.164734| 96.758043 96.797168|
|121| 98.064770 98.329647| -3.155440 -2.544311| 0.070275 0.076544| 97.843022 98.134894|
|122| 98.248652 98.844674| -3.410651 -3.773102| 0.098124 0.100527| 97.913987 98.465375|
|123| 99.113090 99.370246| -3.211536 -3.000364| 0.103916 0.108128| 98.779360 99.045822|
|124| 100.587144 100.763383| -3.659127 -3.102117| 0.104251 0.128416| 100.205675 100.365021|
|125| 101.268561 101.409340| -1.956228 -2.185956| 0.102035 0.092626| 101.068958 101.206863|
|126| 102.784741 102.926614| -2.230827 -2.835119| 0.176257 0.243120| 102.391541 102.237341|
|127| 103.161656 103.381412| -2.540210 -2.868137| 0.074842 0.072353| 102.971543 103.173893|
|128| 103.267778 103.713913| -3.516479 -5.212182| 0.092622 0.069772| 102.942077 103.350251|
|129| 103.780562 103.890122| -3.190108 -3.158123| 0.122292 0.123204| 103.390438 103.501029|
|130| 104.353331 105.030294| -1.931887 -0.615699| 0.071000 0.051348| 104.216168 104.998679|
|131| 105.457638 105.617290| -2.575591 -3.733686| 0.096064 0.071610| 105.210217 105.349922|
|132| 105.726902 106.017445| -2.478330 -2.657901| 0.118175 0.110361| 105.434025 105.724115|
|133| 106.173535 106.593013| -2.975793 -3.361767| 0.060561 0.067655| 105.993318 106.365571|
|134| 106.287765 106.753838| -3.642547 -3.337650| 0.101205 0.113805| 105.919122 106.373998|
|135| 106.735425 107.105905| -2.824905 -3.474411| 0.133392 0.122233| 106.358604 106.681216|
|136| 107.184039 107.359026| -3.730308 -3.493042| 0.067012 0.067535| 106.934064 107.123122|
|137| 109.126348 109.184760| -3.161498 -2.712035| 0.124533 0.136646| 108.732636 108.814170|
|138| 110.638389 110.951675| -3.999208 -3.621524| 0.108707 0.125633| 110.203647 110.496692|
|139| 111.390105 111.873282| -2.870968 -2.885445| 0.149692 0.139328| 110.960343 111.471258|
|140| 112.607192 112.656873| -3.284473 -2.876728| 0.115860 0.103929| 112.226654 112.357899|
|141| 112.716286 112.773730| -2.686444 -1.913407| 0.091664 0.074869| 112.470036 112.630476|
|142| 113.675692 113.752119| -2.923157 -3.173465| 0.111698 0.119119| 113.349180 113.374099|
|143| 114.952726 115.051125| -4.029665 -3.008283| 0.077152 0.063239| 114.641828 114.860886|
|144| 115.069282 115.401665| -4.183217 -3.800946| 0.118330 0.146913| 114.574282 114.843258|
|145| 116.347372 116.512024| -2.946001 -2.758701| 0.124544 0.134274| 115.980464 116.141604|
|146| 116.518858 116.736079| -3.025689 -2.585002| 0.130575 0.106472| 116.123778 116.460849|
|147| 116.679164 116.947901| -4.798245 -2.842094| 0.076321 0.086811| 116.312958 116.701178|
|148| 116.876729 116.951618| -2.738712 -4.920600| 0.093092 0.083595| 116.621777 116.540278|
|149| 117.657121 117.883647| -2.880269 -2.817847| 0.111706 0.104535| 117.335377 117.589083|
|150| 117.888645 118.068936| -4.352759 -3.160116| 0.076686 0.109206| 117.554850 117.723833|
|151| 122.169525 122.524819| -4.042441 -2.961097| 0.086766 0.071638| 121.818780 122.312693|
|152| 122.462128 122.628174| -3.908573 -4.174074| 0.049064 0.044783| 122.270358 122.441247|
|153| 122.628487 123.016490| -3.529403 -2.897509| 0.077683 0.080313| 122.354311 122.783783|
|154| 125.898704 125.981417| -4.653182 -4.885149| 0.060044 0.061404| 125.619307 125.681448|
|155| 126.632846 126.677536| -3.790021 -4.118024| 0.066632 0.074563| 126.380311 126.370483|
|156| 127.476524 127.481687| -3.052553 -3.271478| 0.113209 0.109343| 127.130947 127.123973|
|157| 129.397531 129.490498| -2.532783 -2.331602| 0.079051 0.080523| 129.197313 129.302749|
|158| 129.793191 129.981867| -3.228860 -3.503676| 0.044068 0.047365| 129.650900 129.815915|
|159| 129.958956 129.993138| -5.256513 -4.181308| 0.056861 0.084003| 129.660067 129.641895|
|160| 132.977776 133.522161| -3.516696 -3.351959| 0.070292 0.062467| 132.730582 133.312776|
|161| 136.602749 136.749610| -1.471067 -0.988494| 0.084719 0.068850| 136.478122 136.681551|
|162| 136.707996 137.042328| -4.552895 -3.053964| 0.054902 0.087096| 136.458034 136.776341|
|163| 136.751286 137.226591| -2.946636 -3.644631| 0.081723 0.055101| 136.510478 137.025768|
|164| 139.630367 139.702425| -2.908136 -3.648676| 0.073268 0.087272| 139.417295 139.383997|
|165| 140.493210 140.689243| -2.020584 -3.427579| 0.046873 0.051625| 140.398499 140.512293|
|166| 140.902252 140.910870| -3.599877 -4.190746| 0.072769 0.082313| 140.640291 140.565916|
|167| 141.327118 141.470008| -1.891479 -1.471118| 0.082674 0.080701| 141.170742 141.351288|
|168| 142.503349 142.937897| -1.601901 -1.614157| 0.070505 0.071298| 142.390407 142.822810|
|169| 142.937603 143.047485| -1.548012 -2.573139| 0.049061 0.045634| 142.861656 142.930064|
|170| 144.707860 144.757604| -1.566704 -1.972610| 0.082461 0.080182| 144.578668 144.599436|
|171| 146.386083 146.438150| -0.923059 -0.488926| 0.058089 0.053980| 146.332464 146.411758|
|172| 146.905500 147.191678| -1.380819 -5.246378| 0.054654 0.052888| 146.830033 146.914209|
|173| 147.661179 147.964191| 2.782130 1.547071| 0.034249 0.042258| 147.756464 148.029567|
|174| 148.397569 148.636653| -2.168877 -3.541019| 0.063686 0.065350| 148.259442 148.405248|
|175| 150.664226 150.876796| -3.236248 -3.087224| 0.048137 0.049294| 150.508442 150.724615|
|176| 151.319018 151.425500| -1.968447 -1.330130| 0.062335 0.061276| 151.196315 151.343995|
|177| 153.434089 153.504028| -0.945633 -0.279433| 0.064676 0.056291| 153.372930 153.488298|
|178| 164.201869 164.279175| -3.140054 -3.114641| 0.062144 0.058684| 164.006735 164.096394|
|179| 164.660942 164.915072| 1.380525 2.060990| 0.043588 0.038890| 164.721116 164.995224|
|180| 165.211014 165.283612| -3.166174 -3.011458| 0.049948 0.048757| 165.052869 165.136780|
|181| 165.869805 165.970848| -2.530596 -2.480078| 0.049496 0.050277| 165.744549 165.846156|
|182| 174.676244 174.864471| -3.289636 -2.978476| 0.058693 0.054944| 174.483166 174.700822|
|183| 178.352028 178.444927| -1.713837 -1.369274| 0.075487 0.075648| 178.222657 178.341344|
|184| 181.617606 181.695736| -0.238725 -0.320956| 0.052091 0.054342| 181.605171 181.678295|
|185| 181.818174 181.999830| -0.907547 -0.896376| 0.082701 0.089666| 181.743119 181.919455|
|186| 194.455818 194.548994| -2.318144 -2.246328| 0.081233 0.087491| 194.267509 194.352460|
|187| 199.723648 199.804208| 0.783964 0.420593| 0.051252 0.047611| 199.763828 199.824233|
|188| 217.812966 217.935445| -1.320485 -1.275393| 0.120807 0.114684| 217.653442 217.789178|
|189| 219.374637 219.633504| -2.138304 -2.713057| 0.098052 0.083975| 219.164972 219.405674|
|190| 221.824141 221.928364| -0.799135 -0.658468| 0.082383 0.077033| 221.758306 221.877640|
|191| 233.771703 234.006696| -0.090242 -0.411492| 0.076158 0.071963| 233.764831 233.977084|
|192| 237.371426 237.485274| -0.866821 -0.718470| 0.128848 0.115828| 237.259738 237.402055|
|193| 239.319315 239.569488| -3.260512 -3.077613| 0.125515 0.103770| 238.910072 239.250123|
|194| 241.422748 241.677223| -3.316395 -3.746814| 0.114963 0.104551| 241.041484 241.285490|
|195| 268.868850 268.975746| -0.200994 -0.395386| 0.089548 0.084285| 268.850851 268.942421|
|196| 273.637474 273.729250| 0.470826 0.495358| 0.089508 0.091556| 273.679616 273.774603|
|197| 324.825738 324.968819| -0.768880 -0.962463| 0.181987 0.142884| 324.685812 324.831298|
|198| 415.132601 415.287111| -0.239635 -0.165473| 0.197416 0.202913| 415.085293 415.253534|
|199| 551.906539 552.028117| -2.163511 -1.961349| 0.240647 0.258924| 551.385897 551.520277|
|200| 834.330922 834.428856| 1.986786 2.435706| 0.067218 0.053462| 834.464471 834.559075|
--------------------------------------------------------------------------------------------------------------------------------
UG0W0 HOMO energy: -6.758184 eV
UG0W0 LUMO energy: -0.174732 eV
UG0W0 HOMO-LUMO gap : 6.583452 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 | -1.040928 |
| 2 | 0.014615 | 0.397690 |
| 3 | 0.061130 | 1.663438 |
| 4 | 0.128582 | 3.498907 |
| 5 | 0.174839 | 4.757607 |
| 6 | 0.183205 | 4.985250 |
| 7 | 0.205460 | 5.590860 |
| 8 | 0.209279 | 5.694773 |
| 9 | 0.228375 | 6.214395 |
| 10 | 0.234206 | 6.373069 |
| 11 | 0.239921 | 6.528573 |
| 12 | 0.240807 | 6.552704 |
| 13 | 0.248069 | 6.750293 |
| 14 | 0.258015 | 7.020945 |
| 15 | 0.265151 | 7.215139 |
| 16 | 0.265956 | 7.237043 |
| 17 | 0.272495 | 7.414962 |
| 18 | 0.276030 | 7.511164 |
| 19 | 0.286263 | 7.789610 |
| 20 | 0.295862 | 8.050820 |
-------------------------------------------------------------
-------------------------------------------------------------
Excitation n. 1: -1.040928 eV f = 0.0000 <S**2> = 0.0418
-------------------------------------------------------------
14A -> 15B = 0.156807
15A -> 14B = -0.979546
-------------------------------------------------------------
Excitation n. 2: 0.397690 eV f = 0.0000 <S**2> = 2.0265
-------------------------------------------------------------
14A -> 14B = -0.714158
15A -> 15B = 0.689385
-------------------------------------------------------------
Excitation n. 3: 1.663438 eV f = 0.0000 <S**2> = 0.0381
-------------------------------------------------------------
14A -> 14B = 0.692078
15A -> 15B = 0.716791
-------------------------------------------------------------
Excitation n. 4: 3.498907 eV f = 0.0000 <S**2> = 0.0450
-------------------------------------------------------------
14A -> 15B = 0.976461
14A -> 32B = 0.101295
15A -> 14B = 0.168722
-------------------------------------------------------------
Excitation n. 5: 4.757607 eV f = 0.0000 <S**2> = 1.0346
-------------------------------------------------------------
13A -> 14B = -0.975917
15A -> 17B = 0.107681
15A -> 20B = 0.119713
-------------------------------------------------------------
Excitation n. 6: 4.985250 eV f = 0.0000 <S**2> = 1.0200
-------------------------------------------------------------
11A -> 14B = 0.751989
15A -> 21B = 0.640161
15A -> 38B = 0.110097
-------------------------------------------------------------
Excitation n. 7: 5.590860 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: 5.694773 eV f = 0.0000 <S**2> = 1.0214
-------------------------------------------------------------
15A -> 16B = 0.985384
-------------------------------------------------------------
Excitation n. 9: 6.214395 eV f = 0.0000 <S**2> = 1.0233
-------------------------------------------------------------
15A -> 18B = 0.970540
15A -> 23B = -0.173529
-------------------------------------------------------------
Excitation n. 10: 6.373069 eV f = 0.0000 <S**2> = 1.0359
-------------------------------------------------------------
12A -> 14B = -0.936257
15A -> 19B = -0.303809
-------------------------------------------------------------
Excitation n. 11: 6.528573 eV f = 0.0000 <S**2> = 1.0247
-------------------------------------------------------------
12A -> 14B = 0.315672
14A -> 16B = -0.193606
15A -> 19B = -0.908466
15A -> 29B = -0.150453
-------------------------------------------------------------
Excitation n. 12: 6.552704 eV f = 0.0000 <S**2> = 1.0354
-------------------------------------------------------------
10A -> 14B = -0.514007
13A -> 15B = 0.842814
-------------------------------------------------------------
Excitation n. 13: 6.750293 eV f = 0.0000 <S**2> = 1.0191
-------------------------------------------------------------
11A -> 14B = -0.646159
15A -> 21B = 0.757786
-------------------------------------------------------------
Excitation n. 14: 7.020945 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 = -0.112154
-------------------------------------------------------------
Excitation n. 15: 7.215139 eV f = 0.0000 <S**2> = 1.0193
-------------------------------------------------------------
11A -> 15B = -0.742821
14A -> 21B = 0.646484
14A -> 38B = 0.114609
-------------------------------------------------------------
Excitation n. 16: 7.237043 eV f = 0.0000 <S**2> = 1.0305
-------------------------------------------------------------
10A -> 14B = -0.844103
13A -> 15B = -0.515424
-------------------------------------------------------------
Excitation n. 17: 7.414962 eV f = 0.0000 <S**2> = 2.0093
-------------------------------------------------------------
13A -> 17B = 0.990371
13A -> 33B = -0.109723
-------------------------------------------------------------
Excitation n. 18: 7.511164 eV f = 0.0000 <S**2> = 1.0217
-------------------------------------------------------------
12A -> 15B = -0.123806
15A -> 22B = 0.980717
-------------------------------------------------------------
Excitation n. 19: 7.789610 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: 8.050820 eV f = 0.0000 <S**2> = 1.0223
-------------------------------------------------------------
14A -> 16B = -0.966101
15A -> 19B = 0.212047
Thomas-Reiche-Kuhn sum rule = 0.000000
---------------------------------------------------------------------------------------------------
First-order dynamical correction to static Bethe-Salpeter excitation energies
---------------------------------------------------------------------------------------------------
BSE neutral excitation must be lower than the GW gap = 6.583452 eV
---------------------------------------------------------------------------------------------------
# Static (eV) Dynamic (eV) Correction (eV) Renorm. (eV)
---------------------------------------------------------------------------------------------------
1 -1.040928 -1.039358 0.001571 1.000000
2 0.397690 0.397690 -0.000000 1.000000
3 1.663438 1.663438 0.000000 1.000000
4 3.498907 3.498907 -0.000000 1.000000
5 4.757607 4.757607 0.000000 1.000000
6 4.985250 4.985250 0.000000 1.000000
7 5.590860 5.590860 -0.000000 1.000000
8 5.694773 5.694773 -0.000000 1.000000
9 6.214395 6.214395 0.000000 1.000000
10 6.373069 6.373069 0.000000 1.000000
---------------------------------------------------------------------------------------------------
-------------------------------------------------------------------------------
Tr@BSE@UG0W0 correlation energy (spin-conserved) = 0.0000000000
Tr@BSE@UG0W0 correlation energy (spin-flip) = 0.0000000001
Tr@BSE@UG0W0 correlation energy = 0.0000000001
Tr@BSE@UG0W0 total energy = -153.6669919627
-------------------------------------------------------------------------------
Total CPU time for G0W0 = 55791.376 seconds
Total CPU time for QuAcK = 74215.056 seconds
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