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sfBSE/output/H2/BSE/h2_bse_17.out

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BSE output H2
2021-01-18 09:35:59 +01:00
210 significant shell pairs computed in 0.000097 seconds
0
Computed Electron repulsion integrals Integrals in parallel in 3.678872 seconds
******************************************************************************************
* QuAcK QuAcK QuAcK *
* __ __ __ __ __ __ __ __ __ *
* <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ *
* ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / *
*|--------------------------------------------------------------------------------------|*
******************************************************************************************
----------------------
Number of atoms 2
----------------------
----------------------
Number of spin-up electron 1
Number of spin-down electron 1
Total number of electron 2
----------------------
----------------------
Number of core electron 0
Number of Rydberg electron 0
----------------------
------------------
Molecular geometry
------------------
Atom n. 1
Z = 1.0000000000
Atom coordinates: 0.0000000000 0.0000000000 0.0000000000
Atom n. 2
Z = 1.0000000000
Atom coordinates: 0.0000000000 0.0000000000 2.4566439631
------------------
Nuclear repulsion energy = 0.4070593928
------------------
Gaussian basis set
------------------
Atom n. 1
number of shells 10
------------------
s-type shell with K = 6
Exponents Contraction
82.6400000000 0.0020060000
12.4100000000 0.0153430000
2.8240000000 0.0755790000
0.7977000000 0.2568750000
0.2581000000 0.4973680000
0.0898900000 0.2961330000
s-type shell with K = 1
Exponents Contraction
0.7977000000 1.0000000000
s-type shell with K = 1
Exponents Contraction
0.2581000000 1.0000000000
s-type shell with K = 1
Exponents Contraction
0.0898900000 1.0000000000
p-type shell with K = 1
Exponents Contraction
2.2920000000 1.0000000000
p-type shell with K = 1
Exponents Contraction
0.8380000000 1.0000000000
p-type shell with K = 1
Exponents Contraction
0.2920000000 1.0000000000
d-type shell with K = 1
Exponents Contraction
2.0620000000 1.0000000000
d-type shell with K = 1
Exponents Contraction
0.6620000000 1.0000000000
f-type shell with K = 1
Exponents Contraction
1.3970000000 1.0000000000
------------------
Atom n. 2
number of shells 10
------------------
s-type shell with K = 6
Exponents Contraction
82.6400000000 0.0020060000
12.4100000000 0.0153430000
2.8240000000 0.0755790000
0.7977000000 0.2568750000
0.2581000000 0.4973680000
0.0898900000 0.2961330000
s-type shell with K = 1
Exponents Contraction
0.7977000000 1.0000000000
s-type shell with K = 1
Exponents Contraction
0.2581000000 1.0000000000
s-type shell with K = 1
Exponents Contraction
0.0898900000 1.0000000000
p-type shell with K = 1
Exponents Contraction
2.2920000000 1.0000000000
p-type shell with K = 1
Exponents Contraction
0.8380000000 1.0000000000
p-type shell with K = 1
Exponents Contraction
0.2920000000 1.0000000000
d-type shell with K = 1
Exponents Contraction
2.0620000000 1.0000000000
d-type shell with K = 1
Exponents Contraction
0.6620000000 1.0000000000
f-type shell with K = 1
Exponents Contraction
1.3970000000 1.0000000000
------------------
Number of shells 20
------------------
------------------
Number of basis functions 70
------------------
Scaling integrals by 1.0000000000000000
Total CPU time for reading integrals = 1.217 seconds
Lowdin orthogonalization
************************************************
* Unrestricted Hartree-Fock calculation *
************************************************
----------------------------------------------------------
| # | E(UHF) | Ex(UHF) | Conv |
----------------------------------------------------------
| 1 | -1.0037232466 | -0.5996547170 | 1.000000 |
| 2 | -1.0420860342 | -0.5358135366 | 0.014676 |
| 3 | -1.0438698610 | -0.5226856219 | 0.004716 |
| 4 | -1.0440202408 | -0.5203246752 | 0.003087 |
| 5 | -1.0440877457 | -0.5203402836 | 0.002886 |
| 6 | -1.0441519738 | -0.5209243527 | 0.002887 |
| 7 | -1.0442172248 | -0.5216710455 | 0.002924 |
| 8 | -1.0442833506 | -0.5224836771 | 0.002942 |
| 9 | -1.0443498817 | -0.5233364214 | 0.002947 |
| 10 | -1.0444163013 | -0.5242200380 | 0.002938 |
| 11 | -1.0444820770 | -0.5251289981 | 0.002918 |
| 12 | -1.0445466774 | -0.5260583586 | 0.002885 |
| 13 | -1.0446095890 | -0.5270030349 | 0.002841 |
| 14 | -1.0446703314 | -0.5279576901 | 0.002785 |
| 15 | -1.0447284726 | -0.5289167957 | 0.002719 |
| 16 | -1.0447836411 | -0.5298747428 | 0.002642 |
| 17 | -1.0448355359 | -0.5308259686 | 0.002556 |
| 18 | -1.0448839317 | -0.5317650825 | 0.002463 |
| 19 | -1.0449286819 | -0.5326869851 | 0.002363 |
| 20 | -1.0449697172 | -0.5335869723 | 0.002258 |
| 21 | -1.0450070405 | -0.5344608217 | 0.002148 |
| 22 | -1.0450407206 | -0.5353048568 | 0.002036 |
| 23 | -1.0450708819 | -0.5361159895 | 0.001923 |
| 24 | -1.0450976950 | -0.5368917398 | 0.001810 |
| 25 | -1.0451213651 | -0.5376302347 | 0.001697 |
| 26 | -1.0451421218 | -0.5383301885 | 0.001586 |
| 27 | -1.0451602093 | -0.5389908689 | 0.001478 |
| 28 | -1.0451758772 | -0.5396120500 | 0.001374 |
| 29 | -1.0451893733 | -0.5401939584 | 0.001273 |
| 30 | -1.0452009380 | -0.5407372139 | 0.001177 |
| 31 | -1.0452107992 | -0.5412427684 | 0.001085 |
| 32 | -1.0452191698 | -0.5417118460 | 0.000999 |
| 33 | -1.0452262451 | -0.5421458853 | 0.000917 |
| 34 | -1.0452322023 | -0.5425464861 | 0.000841 |
| 35 | -1.0452372000 | -0.5429153610 | 0.000769 |
| 36 | -1.0452413788 | -0.5432542932 | 0.000703 |
| 37 | -1.0452448624 | -0.5435650994 | 0.000641 |
| 38 | -1.0452477582 | -0.5438495988 | 0.000584 |
| 39 | -1.0452501593 | -0.5441095881 | 0.000531 |
| 40 | -1.0452521456 | -0.5443468206 | 0.000483 |
| 41 | -1.0452537853 | -0.5445629906 | 0.000439 |
| 42 | -1.0452551361 | -0.5447597215 | 0.000398 |
| 43 | -1.0452562471 | -0.5449385575 | 0.000361 |
| 44 | -1.0452571593 | -0.5451009583 | 0.000327 |
| 45 | -1.0452579072 | -0.5452482958 | 0.000296 |
| 46 | -1.0452585196 | -0.5453818533 | 0.000267 |
| 47 | -1.0452590204 | -0.5455028263 | 0.000242 |
| 48 | -1.0452594296 | -0.5456123241 | 0.000218 |
| 49 | -1.0452597635 | -0.5457113724 | 0.000197 |
| 50 | -1.0452600358 | -0.5458009174 | 0.000178 |
| 51 | -1.0452602577 | -0.5458818290 | 0.000161 |
| 52 | -1.0452604383 | -0.5459549055 | 0.000145 |
| 53 | -1.0452605853 | -0.5460208778 | 0.000131 |
| 54 | -1.0452607048 | -0.5460804139 | 0.000118 |
| 55 | -1.0452608019 | -0.5461341232 | 0.000106 |
| 56 | -1.0452608808 | -0.5461825611 | 0.000096 |
| 57 | -1.0452609449 | -0.5462262328 | 0.000086 |
| 58 | -1.0452609969 | -0.5462655972 | 0.000078 |
| 59 | -1.0452610391 | -0.5463010713 | 0.000070 |
| 60 | -1.0452610733 | -0.5463330329 | 0.000063 |
| 61 | -1.0452611011 | -0.5463618245 | 0.000057 |
| 62 | -1.0452611236 | -0.5463877562 | 0.000051 |
| 63 | -1.0452611418 | -0.5464111087 | 0.000046 |
| 64 | -1.0452611566 | -0.5464321356 | 0.000041 |
| 65 | -1.0452611685 | -0.5464510663 | 0.000037 |
| 66 | -1.0452611782 | -0.5464681078 | 0.000034 |
| 67 | -1.0452611861 | -0.5464834472 | 0.000030 |
| 68 | -1.0452611924 | -0.5464972532 | 0.000027 |
| 69 | -1.0452611976 | -0.5465096783 | 0.000024 |
| 70 | -1.0452612018 | -0.5465208596 | 0.000022 |
| 71 | -1.0452612051 | -0.5465309211 | 0.000020 |
| 72 | -1.0452612079 | -0.5465399743 | 0.000018 |
| 73 | -1.0452612101 | -0.5465481200 | 0.000016 |
| 74 | -1.0452612119 | -0.5465554486 | 0.000014 |
| 75 | -1.0452612133 | -0.5465620420 | 0.000013 |
| 76 | -1.0452612145 | -0.5465679736 | 0.000012 |
| 77 | -1.0452612154 | -0.5465733097 | 0.000010 |
| 78 | -1.0452612162 | -0.5465781099 | 0.000009 |
| 79 | -1.0452612168 | -0.5465824279 | 0.000008 |
| 80 | -1.0452612173 | -0.5465863121 | 0.000008 |
| 81 | -1.0452612177 | -0.5465898060 | 0.000007 |
| 82 | -1.0452612181 | -0.5465929486 | 0.000006 |
| 83 | -1.0452612183 | -0.5465957754 | 0.000006 |
| 84 | -1.0452612185 | -0.5465983179 | 0.000005 |
| 85 | -1.0452612187 | -0.5466006048 | 0.000004 |
| 86 | -1.0452612188 | -0.5466026617 | 0.000004 |
| 87 | -1.0452612190 | -0.5466045118 | 0.000004 |
| 88 | -1.0452612191 | -0.5466061757 | 0.000003 |
| 89 | -1.0452612191 | -0.5466076722 | 0.000003 |
| 90 | -1.0452612192 | -0.5466090182 | 0.000003 |
| 91 | -1.0452612192 | -0.5466102288 | 0.000002 |
| 92 | -1.0452612193 | -0.5466113176 | 0.000002 |
| 93 | -1.0452612193 | -0.5466122968 | 0.000002 |
| 94 | -1.0452612193 | -0.5466131775 | 0.000002 |
| 95 | -1.0452612194 | -0.5466139695 | 0.000002 |
| 96 | -1.0452612194 | -0.5466146819 | 0.000001 |
| 97 | -1.0452612194 | -0.5466153225 | 0.000001 |
| 98 | -1.0452612194 | -0.5466158987 | 0.000001 |
| 99 | -1.0452612194 | -0.5466164169 | 0.000001 |
| 100 | -1.0452612194 | -0.5466168829 | 0.000001 |
| 101 | -1.0452612194 | -0.5466173021 | 0.000001 |
| 102 | -1.0452612194 | -0.5466176790 | 0.000001 |
| 103 | -1.0452612194 | -0.5466180180 | 0.000001 |
| 104 | -1.0452612194 | -0.5466183229 | 0.000001 |
| 105 | -1.0452612194 | -0.5466185971 | 0.000001 |
| 106 | -1.0452612194 | -0.5466188437 | 0.000000 |
| 107 | -1.0452612194 | -0.5466190654 | 0.000000 |
| 108 | -1.0452612194 | -0.5466192649 | 0.000000 |
| 109 | -1.0452612194 | -0.5466194442 | 0.000000 |
| 110 | -1.0452612194 | -0.5466196055 | 0.000000 |
| 111 | -1.0452612194 | -0.5466197506 | 0.000000 |
| 112 | -1.0452612194 | -0.5466198811 | 0.000000 |
| 113 | -1.0452612194 | -0.5466199984 | 0.000000 |
| 114 | -1.0452612194 | -0.5466201039 | 0.000000 |
| 115 | -1.0452612194 | -0.5466201988 | 0.000000 |
| 116 | -1.0452612194 | -0.5466202842 | 0.000000 |
| 117 | -1.0452612194 | -0.5466203609 | 0.000000 |
| 118 | -1.0452612194 | -0.5466204300 | 0.000000 |
| 119 | -1.0452612194 | -0.5466204920 | 0.000000 |
| 120 | -1.0452612194 | -0.5466205479 | 0.000000 |
| 121 | -1.0452612194 | -0.5466205981 | 0.000000 |
----------------------------------------------------------
-------------------------------------------------
Summary
-------------------------------------------------
One-electron energy: -1.9296630120 au
One-electron a energy: -0.9648315060 au
One-electron b energy: -0.9648315060 au
Kinetic energy: 0.8470267978 au
Kinetic a energy: 0.4235133989 au
Kinetic b energy: 0.4235133989 au
Potential energy: -2.7766898098 au
Potential a energy: -1.3883449049 au
Potential b energy: -1.3883449049 au
-------------------------------------------------
Two-electron energy: 0.4773423997 au
Two-electron aa energy: 0.0000000000 au
Two-electron ab energy: 0.4773423997 au
Two-electron bb energy: 0.0000000000 au
Hartree energy: 1.0239629978 au
Hartree aa energy: 0.2733102990 au
Hartree ab energy: 0.4773423997 au
Hartree bb energy: 0.2733102990 au
Exchange energy: -0.5466205981 au
Exchange a energy: -0.2733102990 au
Exchange b energy: -0.2733102990 au
-------------------------------------------------
Electronic energy: -1.4523206123 au
Nuclear repulsion: 0.4070593928 au
UHF energy: -1.0452612194 au
-------------------------------------------------
UHF HOMO a energy: -13.265254 eV
UHF LUMO a energy: 1.988416 eV
UHF HOMOa-LUMOa gap: 15.253670 eV
-------------------------------------------------
UHF HOMO b energy: -13.265254 eV
UHF LUMO b energy: 1.988416 eV
UHF HOMOb-LUMOb gap : 15.253670 eV
-------------------------------------------------
S (exact) : 1.000000
S : 1.380160
<S**2> (exact) : 0.000000
<S**2> : 0.226210
-------------------------------------------------
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 -0.84673795 0.43146703 -0.09575267 0.17547157 0.00000000
2 0.01724331 0.02852507 -0.22650425 -0.17190748 0.00000000
3 0.03192149 -0.30047706 2.10358024 1.57732336 0.00000000
4 0.00826124 1.01976222 -1.67111998 -2.12121645 0.00000000
5 0.00000000 0.00000000 0.00000000 0.00000000 -0.50238773
6 0.00000000 0.00000000 0.00000000 0.00000000 0.01101528
7 -0.00423206 0.02059680 0.02230252 -0.15759933 0.00000000
8 0.00000000 0.00000000 0.00000000 0.00000000 1.80965974
9 0.00000000 0.00000000 0.00000000 0.00000000 -0.03967835
10 0.00674785 -0.09796973 -0.07054561 0.56877595 0.00000000
11 0.00000000 0.00000000 0.00000000 0.00000000 -0.97559420
12 0.00000000 0.00000000 0.00000000 0.00000000 0.02139074
13 -0.02016683 -0.00682597 0.02955850 -0.33014947 0.00000000
14 -0.00088871 0.00280918 -0.01941815 -0.01026078 0.00000000
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
16 0.00000000 0.00000000 0.00000000 0.00000000 -0.00370428
17 -0.00088871 0.00280918 -0.01941815 -0.01026078 0.00000000
18 0.00000000 0.00000000 0.00000000 0.00000000 0.00008122
19 -0.00134885 0.00244585 -0.01715513 -0.01031793 0.00000000
20 -0.00015442 0.03394017 -0.23233654 -0.15207891 0.00000000
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
22 0.00000000 0.00000000 0.00000000 0.00000000 0.01282599
23 -0.00015442 0.03394017 -0.23233654 -0.15207891 0.00000000
24 0.00000000 0.00000000 0.00000000 0.00000000 -0.00028122
25 -0.00411103 0.03143351 -0.22329779 -0.15881575 0.00000000
26 0.00000000 0.00000000 0.00000000 0.00000000 -0.72944424
27 0.00000000 0.00000000 0.00000000 0.00000000 0.00715260
28 -0.00198731 0.01490722 0.01003695 -0.09985642 0.00000000
29 0.00000000 0.00000000 0.00000000 0.00000000 -0.32621738
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
31 0.00000000 0.00000000 0.00000000 0.00000000 -0.33208492
32 0.00000000 0.00000000 0.00000000 0.00000000 0.01599369
33 -0.00198731 0.01490722 0.01003695 -0.09985642 0.00000000
34 0.00000000 0.00000000 0.00000000 0.00000000 0.00728125
35 -0.00532964 0.03614330 0.03372100 -0.23496292 0.00000000
36 -0.44300179 -0.66770398 -0.10375786 -0.17411385 0.00000000
37 0.02669024 -0.03286649 -0.16511832 0.30004137 0.00000000
38 0.07014116 0.63638851 1.40287865 -2.38636794 0.00000000
39 0.04688952 -1.28769546 -0.59456504 2.53183472 0.00000000
40 0.00000000 0.00000000 0.00000000 0.00000000 -0.44603691
41 0.00000000 0.00000000 0.00000000 0.00000000 0.00977974
42 0.00585178 0.03105119 -0.06561306 -0.11612306 0.00000000
43 0.00000000 0.00000000 0.00000000 0.00000000 1.61320491
44 0.00000000 0.00000000 0.00000000 0.00000000 -0.03537091
45 -0.00565346 -0.12706708 0.23399218 0.42806168 0.00000000
46 0.00000000 0.00000000 0.00000000 0.00000000 -0.81676290
47 0.00000000 0.00000000 0.00000000 0.00000000 0.01790823
48 0.02489369 0.03579592 -0.09785877 -0.24616983 0.00000000
49 -0.00093892 -0.00653238 -0.01400465 0.01737104 0.00000000
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
51 0.00000000 0.00000000 0.00000000 0.00000000 0.00407139
52 -0.00093892 -0.00653238 -0.01400465 0.01737104 0.00000000
53 0.00000000 0.00000000 0.00000000 0.00000000 -0.00008927
54 -0.00175488 -0.00629169 -0.01176932 0.01594997 0.00000000
55 -0.00023391 -0.06626397 -0.16283515 0.24943291 0.00000000
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 0.00000000 0.00000000 0.00000000 0.00000000 -0.01423231
58 -0.00023391 -0.06626397 -0.16283515 0.24943291 0.00000000
59 0.00000000 0.00000000 0.00000000 0.00000000 0.00031206
60 -0.00479286 -0.06482646 -0.15411929 0.25013977 0.00000000
61 0.00000000 0.00000000 0.00000000 0.00000000 -0.64871849
62 0.00000000 0.00000000 0.00000000 0.00000000 0.00636104
63 0.00235558 0.02151689 -0.03827840 -0.07572742 0.00000000
64 0.00000000 0.00000000 0.00000000 0.00000000 -0.29011573
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
66 0.00000000 0.00000000 0.00000000 0.00000000 -0.29616056
67 0.00000000 0.00000000 0.00000000 0.00000000 0.01422371
68 0.00235558 0.02151689 -0.03827840 -0.07572742 0.00000000
69 0.00000000 0.00000000 0.00000000 0.00000000 0.00649358
70 0.00604884 0.04958386 -0.09965855 -0.17413435 0.00000000
6 7 8 9 10
1 0.00000000 0.18932070 0.00000000 0.00000000 -0.56162327
2 0.00000000 0.07169247 0.00000000 0.00000000 0.14827753
3 0.00000000 -1.03224799 0.00000000 0.00000000 -1.92926097
4 0.00000000 0.37533976 0.00000000 0.00000000 -1.04676280
5 -0.01101528 0.00000000 -0.58124504 -0.05338736 0.00000000
6 -0.50238773 0.00000000 0.05338736 -0.58124504 0.00000000
7 0.00000000 0.57606830 0.00000000 0.00000000 -0.68269316
8 0.03967835 0.00000000 2.11803631 0.19454166 0.00000000
9 1.80965974 0.00000000 -0.19454166 2.11803631 0.00000000
10 0.00000000 -2.06788672 0.00000000 0.00000000 2.57723215
11 -0.02139074 0.00000000 -1.37000240 -0.12583473 0.00000000
12 -0.97559420 0.00000000 0.12583473 -1.37000240 0.00000000
13 0.00000000 1.19618786 0.00000000 0.00000000 -3.20284550
14 0.00000000 0.00610861 0.00000000 0.00000000 -0.01642473
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
16 -0.00008122 0.00000000 0.00333974 0.00030675 0.00000000
17 0.00000000 0.00610861 0.00000000 0.00000000 -0.01642473
18 -0.00370428 0.00000000 -0.00030675 0.00333974 0.00000000
19 0.00000000 0.01746585 0.00000000 0.00000000 0.02862574
20 0.00000000 0.08562320 0.00000000 0.00000000 0.06495283
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
22 0.00028122 0.00000000 -0.00880853 -0.00080906 0.00000000
23 0.00000000 0.08562320 0.00000000 0.00000000 0.06495283
24 0.01282599 0.00000000 0.00080906 -0.00880853 0.00000000
25 0.00000000 0.09104883 0.00000000 0.00000000 -0.19593066
26 -0.01599369 0.00000000 -0.84199132 -0.07733691 0.00000000
27 -0.32621738 0.00000000 0.03458612 -0.37654997 0.00000000
28 0.00000000 0.36748500 0.00000000 0.00000000 -0.43505328
29 -0.00715260 0.00000000 -0.37654997 -0.03458612 0.00000000
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
31 -0.00728125 0.00000000 -0.37446628 -0.03439473 0.00000000
32 -0.72944424 0.00000000 0.07733691 -0.84199132 0.00000000
33 0.00000000 0.36748500 0.00000000 0.00000000 -0.43505328
34 -0.33208492 0.00000000 0.03439473 -0.37446628 0.00000000
35 0.00000000 0.83439617 0.00000000 0.00000000 -1.01316541
36 0.00000000 0.14200019 0.00000000 0.00000000 0.37683086
37 0.00000000 0.09687905 0.00000000 0.00000000 -0.25809201
38 0.00000000 -1.23855478 0.00000000 0.00000000 2.39070994
39 0.00000000 0.40777471 0.00000000 0.00000000 1.00280959
40 -0.00977974 0.00000000 0.66446215 0.06103086 0.00000000
41 -0.44603691 0.00000000 -0.06103086 0.66446215 0.00000000
42 0.00000000 -0.56321331 0.00000000 0.00000000 -0.74389879
43 0.03537091 0.00000000 -2.42775271 -0.22298911 0.00000000
44 1.61320491 0.00000000 0.22298911 -2.42775271 0.00000000
45 0.00000000 2.02625348 0.00000000 0.00000000 2.80591275
46 -0.01790823 0.00000000 1.49993322 0.13776888 0.00000000
47 -0.81676290 0.00000000 -0.13776888 1.49993322 0.00000000
48 0.00000000 -1.08078314 0.00000000 0.00000000 -3.29178897
49 0.00000000 0.00635547 0.00000000 0.00000000 0.01239126
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
51 0.00008927 0.00000000 0.00314913 0.00028925 0.00000000
52 0.00000000 0.00635547 0.00000000 0.00000000 0.01239126
53 0.00407139 0.00000000 -0.00028925 0.00314913 0.00000000
54 0.00000000 0.01917107 0.00000000 0.00000000 -0.03172564
55 0.00000000 0.10153943 0.00000000 0.00000000 -0.13668182
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 -0.00031206 0.00000000 -0.01038472 -0.00095384 0.00000000
58 0.00000000 0.10153943 0.00000000 0.00000000 -0.13668182
59 -0.01423231 0.00000000 0.00095384 -0.01038472 0.00000000
60 0.00000000 0.10062283 0.00000000 0.00000000 0.13162224
61 -0.01422371 0.00000000 0.96396396 0.08854010 0.00000000
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61 62 63 64 65
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9 5.19523150 4.31232821 0.00000000 0.00000000 -3.09347312
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26 2.44347749 -2.94375349 0.00000000 0.00000000 3.01791069
27 -1.31648658 -1.09275636 0.00000000 0.00000000 0.75718580
28 0.00000000 0.00000000 1.89567947 -1.45326306 0.00000000
29 1.09275636 -1.31648658 0.00000000 0.00000000 1.34965069
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
31 1.07214948 -1.29166067 0.00000000 0.00000000 1.39883738
32 -2.94375349 -2.44347749 0.00000000 0.00000000 1.69311892
33 0.00000000 0.00000000 1.89567947 -1.45326306 0.00000000
34 -1.29166067 -1.07214948 0.00000000 0.00000000 0.78478069
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36 0.00000000 0.00000000 -1.70124570 -8.84558870 0.00000000
37 0.00000000 0.00000000 0.44399291 1.28449739 0.00000000
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41 -0.63638135 -0.52823156 0.00000000 0.00000000 -0.56234105
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47 -0.29030453 -0.24096875 0.00000000 0.00000000 -0.30698708
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53 0.00975805 0.00809972 0.00000000 0.00000000 -0.01407751
54 0.00000000 0.00000000 0.08763770 0.42442202 0.00000000
55 0.00000000 0.00000000 -0.08091456 -0.62884973 0.00000000
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 -0.00614907 0.00740803 0.00000000 0.00000000 0.02119915
58 0.00000000 0.00000000 -0.08091456 -0.62884973 0.00000000
59 0.00740803 0.00614907 0.00000000 0.00000000 0.01189322
60 0.00000000 0.00000000 -0.04260397 -2.30247559 0.00000000
61 2.06007013 -2.48184756 0.00000000 0.00000000 -3.49632021
62 -1.10991597 -0.92129137 0.00000000 0.00000000 -0.87721748
63 0.00000000 0.00000000 -1.74185974 -1.69226470 0.00000000
64 0.92129137 -1.10991597 0.00000000 0.00000000 -1.56360193
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
66 0.89433114 -1.07743592 0.00000000 0.00000000 -1.60792501
67 -2.48184756 -2.06007013 0.00000000 0.00000000 -1.96151792
68 0.00000000 0.00000000 -1.74185974 -1.69226470 0.00000000
69 -1.07743592 -0.89433114 0.00000000 0.00000000 -0.90208377
70 0.00000000 0.00000000 -3.49822314 -2.67773949 0.00000000
66 67 68 69 70
1 0.00000000 8.68261799 -0.61764390 -54.61371554 -57.35203284
2 0.00000000 -2.19758161 0.24135099 26.59928014 27.38708960
3 0.00000000 -5.46491852 -0.16035408 31.95308246 34.77687830
4 0.00000000 -2.36027461 -0.09399226 15.47746573 15.88811044
5 0.49444255 0.00000000 0.00000000 0.00000000 0.00000000
6 -0.88132229 0.00000000 0.00000000 0.00000000 0.00000000
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24 -0.01944888 0.00000000 0.00000000 0.00000000 0.00000000
25 0.00000000 0.79369448 -2.18336346 -3.31301185 -3.64960262
26 1.69311892 0.00000000 0.00000000 0.00000000 0.00000000
27 -1.34965069 0.00000000 0.00000000 0.00000000 0.00000000
28 0.00000000 -0.01084235 0.18208891 0.15467329 0.46519342
29 0.75718580 0.00000000 0.00000000 0.00000000 0.00000000
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
31 0.78478069 0.00000000 0.00000000 0.00000000 0.00000000
32 -3.01791069 0.00000000 0.00000000 0.00000000 0.00000000
33 0.00000000 -0.01084235 0.18208891 0.15467329 0.46519342
34 -1.39883738 0.00000000 0.00000000 0.00000000 0.00000000
35 0.00000000 0.52662623 -1.57929925 0.03500397 1.35742867
36 0.00000000 9.44128324 0.59160058 -54.40909182 57.54836276
37 0.00000000 -2.31368415 -0.23430385 26.50121117 -27.48228072
38 0.00000000 -5.97393594 0.17513697 31.82864798 -34.89147484
39 0.00000000 -2.55116227 0.10145987 15.42081751 -15.94378896
40 -0.56234105 0.00000000 0.00000000 0.00000000 0.00000000
41 1.00234842 0.00000000 0.00000000 0.00000000 0.00000000
42 0.00000000 0.20618518 0.95276958 -0.11105816 0.64029036
43 3.56493105 0.00000000 0.00000000 0.00000000 0.00000000
44 -6.35433424 0.00000000 0.00000000 0.00000000 0.00000000
45 0.00000000 0.23335267 -0.89742538 0.19827968 -2.70448929
46 -0.30698708 0.00000000 0.00000000 0.00000000 0.00000000
47 0.54719110 0.00000000 0.00000000 0.00000000 0.00000000
48 0.00000000 -0.18759647 -1.19950290 0.05444636 0.60860590
49 0.00000000 -0.18854594 0.09265957 -3.51739267 3.68797239
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
51 -0.01407751 0.00000000 0.00000000 0.00000000 0.00000000
52 0.00000000 -0.18854594 0.09265957 -3.51739267 3.68797239
53 0.02509256 0.00000000 0.00000000 0.00000000 0.00000000
54 0.00000000 -0.83587455 0.31064443 -3.51115300 3.60242976
55 0.00000000 0.39864533 0.04258889 -3.26129154 3.57576878
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 0.01189322 0.00000000 0.00000000 0.00000000 0.00000000
58 0.00000000 0.39864533 0.04258889 -3.26129154 3.57576878
59 -0.02119915 0.00000000 0.00000000 0.00000000 0.00000000
60 0.00000000 0.95973120 2.18141799 -3.30006751 3.66139125
61 -1.96151792 0.00000000 0.00000000 0.00000000 0.00000000
62 1.56360193 0.00000000 0.00000000 0.00000000 0.00000000
63 0.00000000 0.10531732 0.16551799 -0.15304214 0.46566727
64 -0.87721748 0.00000000 0.00000000 0.00000000 0.00000000
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
66 -0.90208377 0.00000000 0.00000000 0.00000000 0.00000000
67 3.49632021 0.00000000 0.00000000 0.00000000 0.00000000
68 0.00000000 0.10531732 0.16551799 -0.15304214 0.46566727
69 1.60792501 0.00000000 0.00000000 0.00000000 0.00000000
70 0.00000000 -0.38552762 -1.61436337 -0.02997380 1.35739915
-----------------------------------------
UHF spin-down orbital coefficients
-----------------------------------------
1 2 3 4 5
1 0.44300179 -0.66770398 -0.10375786 -0.17411385 0.00000000
2 -0.02669024 -0.03286649 -0.16511832 0.30004137 0.00000000
3 -0.07014116 0.63638851 1.40287865 -2.38636794 0.00000000
4 -0.04688952 -1.28769546 -0.59456504 2.53183472 0.00000000
5 0.00000000 0.00000000 0.00000000 0.00000000 -0.07792587
6 0.00000000 0.00000000 0.00000000 0.00000000 0.43928593
7 0.00585178 -0.03105119 0.06561306 0.11612306 0.00000000
8 0.00000000 0.00000000 0.00000000 0.00000000 0.28183855
9 0.00000000 0.00000000 0.00000000 0.00000000 -1.58878828
10 -0.00565346 0.12706708 -0.23399218 -0.42806168 0.00000000
11 0.00000000 0.00000000 0.00000000 0.00000000 -0.14269438
12 0.00000000 0.00000000 0.00000000 0.00000000 0.80440080
13 0.02489369 -0.03579592 0.09785877 0.24616983 0.00000000
14 0.00093892 -0.00653238 -0.01400465 0.01737104 0.00000000
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
16 0.00000000 0.00000000 0.00000000 0.00000000 -0.00071130
17 0.00093892 -0.00653238 -0.01400465 0.01737104 0.00000000
18 0.00000000 0.00000000 0.00000000 0.00000000 0.00400977
19 0.00175488 -0.00629169 -0.01176932 0.01594997 0.00000000
20 0.00023391 -0.06626397 -0.16283515 0.24943291 0.00000000
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
22 0.00000000 0.00000000 0.00000000 0.00000000 0.00248649
23 0.00023391 -0.06626397 -0.16283515 0.24943291 0.00000000
24 0.00000000 0.00000000 0.00000000 0.00000000 -0.01401690
25 0.00479286 -0.06482646 -0.15411929 0.25013977 0.00000000
26 0.00000000 0.00000000 0.00000000 0.00000000 -0.11333581
27 0.00000000 0.00000000 0.00000000 0.00000000 0.28572469
28 0.00235558 -0.02151689 0.03827840 0.07572742 0.00000000
29 0.00000000 0.00000000 0.00000000 0.00000000 -0.05068531
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
31 0.00000000 0.00000000 0.00000000 0.00000000 -0.05174139
32 0.00000000 0.00000000 0.00000000 0.00000000 0.63889983
33 0.00235558 -0.02151689 0.03827840 0.07572742 0.00000000
34 0.00000000 0.00000000 0.00000000 0.00000000 0.29167803
35 0.00604884 -0.04958386 0.09965855 0.17413435 0.00000000
36 0.84673795 0.43146703 -0.09575267 0.17547157 0.00000000
37 -0.01724331 0.02852507 -0.22650425 -0.17190748 0.00000000
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47 0.00000000 0.00000000 0.00000000 0.00000000 0.96082812
48 -0.02016683 0.00682597 -0.02955850 0.33014947 0.00000000
49 0.00088871 0.00280918 -0.01941815 -0.01026078 0.00000000
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
51 0.00000000 0.00000000 0.00000000 0.00000000 0.00064716
52 0.00088871 0.00280918 -0.01941815 -0.01026078 0.00000000
53 0.00000000 0.00000000 0.00000000 0.00000000 -0.00364822
54 0.00134885 0.00244585 -0.01715513 -0.01031793 0.00000000
55 0.00015442 0.03394017 -0.23233654 -0.15207891 0.00000000
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 0.00000000 0.00000000 0.00000000 0.00000000 -0.00224079
58 0.00015442 0.03394017 -0.23233654 -0.15207891 0.00000000
59 0.00000000 0.00000000 0.00000000 0.00000000 0.01263186
60 0.00411103 0.03143351 -0.22329779 -0.15881575 0.00000000
61 0.00000000 0.00000000 0.00000000 0.00000000 -0.12743918
62 0.00000000 0.00000000 0.00000000 0.00000000 0.32127992
63 -0.00198731 -0.01490722 -0.01003695 0.09985642 0.00000000
64 0.00000000 0.00000000 0.00000000 0.00000000 -0.05699253
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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67 0.00000000 0.00000000 0.00000000 0.00000000 0.71840375
68 -0.00198731 -0.01490722 -0.01003695 0.09985642 0.00000000
69 0.00000000 0.00000000 0.00000000 0.00000000 0.32705866
70 -0.00532964 -0.03614330 -0.03372100 0.23496292 0.00000000
6 7 8 9 10
1 0.00000000 0.14200019 0.00000000 0.00000000 -0.37683086
2 0.00000000 0.09687905 0.00000000 0.00000000 0.25809201
3 0.00000000 -1.23855478 0.00000000 0.00000000 -2.39070994
4 0.00000000 0.40777471 0.00000000 0.00000000 -1.00280959
5 0.43928593 0.00000000 -0.21397467 0.63202022 0.00000000
6 0.07792587 0.00000000 -0.63202022 -0.21397467 0.00000000
7 0.00000000 0.56321331 0.00000000 0.00000000 -0.74389879
8 -1.58878828 0.00000000 0.78180163 -2.30921926 0.00000000
9 -0.28183855 0.00000000 2.30921926 0.78180163 0.00000000
10 0.00000000 -2.02625348 0.00000000 0.00000000 2.80591275
11 0.80440080 0.00000000 -0.48301881 1.42669995 0.00000000
12 0.14269438 0.00000000 -1.42669995 -0.48301881 0.00000000
13 0.00000000 1.08078314 0.00000000 0.00000000 -3.29178897
14 0.00000000 0.00635547 0.00000000 0.00000000 -0.01239126
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16 0.00400977 0.00000000 0.00101410 -0.00299538 0.00000000
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20 0.00000000 0.10153943 0.00000000 0.00000000 0.13668182
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22 -0.01401690 0.00000000 -0.00334416 0.00987769 0.00000000
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24 -0.00248649 0.00000000 -0.00987769 -0.00334416 0.00000000
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26 0.63889983 0.00000000 -0.31042231 0.91689905 0.00000000
27 0.05068531 0.00000000 -0.41004972 -0.13882508 0.00000000
28 0.00000000 0.35962333 0.00000000 0.00000000 -0.47337182
29 0.28572469 0.00000000 -0.13882508 0.41004972 0.00000000
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
31 0.29167803 0.00000000 -0.13843990 0.40891203 0.00000000
32 0.11333581 0.00000000 -0.91689905 -0.31042231 0.00000000
33 0.00000000 0.35962333 0.00000000 0.00000000 -0.47337182
34 0.05174139 0.00000000 -0.40891203 -0.13843990 0.00000000
35 0.00000000 0.81631390 0.00000000 0.00000000 -1.10373309
36 0.00000000 0.18932070 0.00000000 0.00000000 0.56162327
37 0.00000000 0.07169247 0.00000000 0.00000000 -0.14827753
38 0.00000000 -1.03224799 0.00000000 0.00000000 1.92926097
39 0.00000000 0.37533976 0.00000000 0.00000000 1.04676280
40 0.49478386 0.00000000 0.18717653 -0.55286613 0.00000000
41 0.08777077 0.00000000 0.55286613 0.18717653 0.00000000
42 0.00000000 -0.57606830 0.00000000 0.00000000 -0.68269316
43 -1.78226967 0.00000000 -0.68206462 2.01462456 0.00000000
44 -0.31616063 0.00000000 -2.01462456 -0.68206462 0.00000000
45 0.00000000 2.06788672 0.00000000 0.00000000 2.57723215
46 0.96082812 0.00000000 0.44117760 -1.30311292 0.00000000
47 0.17044335 0.00000000 1.30311292 0.44117760 0.00000000
48 0.00000000 -1.19618786 0.00000000 0.00000000 -3.20284550
49 0.00000000 0.00610861 0.00000000 0.00000000 0.01642473
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
51 -0.00364822 0.00000000 0.00107549 -0.00317668 0.00000000
52 0.00000000 0.00610861 0.00000000 0.00000000 0.01642473
53 -0.00064716 0.00000000 0.00317668 0.00107549 0.00000000
54 0.00000000 0.01746585 0.00000000 0.00000000 -0.02862574
55 0.00000000 0.08562320 0.00000000 0.00000000 -0.06495283
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 0.01263186 0.00000000 -0.00283658 0.00837846 0.00000000
58 0.00000000 0.08562320 0.00000000 0.00000000 -0.06495283
59 0.00224079 0.00000000 -0.00837846 -0.00283658 0.00000000
60 0.00000000 0.09104883 0.00000000 0.00000000 0.19593066
61 0.71840375 0.00000000 0.27114384 -0.80088164 0.00000000
62 0.05699253 0.00000000 0.35816516 0.12125921 0.00000000
63 0.00000000 -0.36748500 0.00000000 0.00000000 -0.43505328
64 0.32127992 0.00000000 0.12125921 -0.35816516 0.00000000
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67 0.12743918 0.00000000 0.80088164 0.27114384 0.00000000
68 0.00000000 -0.36748500 0.00000000 0.00000000 -0.43505328
69 0.05801763 0.00000000 0.35618320 0.12058821 0.00000000
70 0.00000000 -0.83439617 0.00000000 0.00000000 -1.01316541
11 12 13 14 15
1 1.54117334 -2.34200503 0.00000000 0.00000000 0.51480519
2 0.64205761 -1.45636780 0.00000000 0.00000000 0.15414410
3 -2.70536062 7.67539133 0.00000000 0.00000000 -1.15750521
4 0.14552711 -0.84099263 0.00000000 0.00000000 0.06211131
5 0.00000000 0.00000000 0.34298978 1.29172514 0.00000000
6 0.00000000 0.00000000 -1.29172514 0.34298978 0.00000000
7 -0.17765447 0.09322302 0.00000000 0.00000000 1.43113757
8 0.00000000 0.00000000 -1.29759008 -4.88682120 0.00000000
9 0.00000000 0.00000000 4.88682120 -1.29759008 0.00000000
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13 0.27345209 1.41378848 0.00000000 0.00000000 1.15263737
14 0.03791321 -0.03834315 0.00000000 0.00000000 0.00464530
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27 0.00000000 0.00000000 -0.85191669 0.22620812 0.00000000
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20 0.00000000 0.00000000 -0.08091456 -0.62884973 0.00000000
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
22 0.00613173 0.00742239 0.00000000 0.00000000 -0.02038454
23 0.00000000 0.00000000 -0.08091456 -0.62884973 0.00000000
24 -0.00742239 0.00613173 0.00000000 0.00000000 -0.01324096
25 0.00000000 0.00000000 -0.04260397 -2.30247559 0.00000000
26 2.05426101 2.48665798 0.00000000 0.00000000 -3.36196972
27 -1.11206726 0.91869345 0.00000000 0.00000000 -0.97662349
28 0.00000000 0.00000000 1.74185974 1.69226470 0.00000000
29 0.91869345 1.11206726 0.00000000 0.00000000 -1.50351857
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
31 0.89180925 1.07952426 0.00000000 0.00000000 -1.54613847
32 -2.48665798 2.05426101 0.00000000 0.00000000 -2.18379652
33 0.00000000 0.00000000 1.74185974 1.69226470 0.00000000
34 -1.07952426 0.89180925 0.00000000 0.00000000 -1.00430762
35 0.00000000 0.00000000 3.49822314 2.67773949 0.00000000
36 0.00000000 0.00000000 -3.03961328 9.16416323 0.00000000
37 0.00000000 0.00000000 0.65655818 -1.38136960 0.00000000
38 0.00000000 0.00000000 1.84944772 -6.26392922 0.00000000
39 0.00000000 0.00000000 0.85034766 -2.30948324 0.00000000
40 0.63985640 0.77453840 0.00000000 0.00000000 0.84745638
41 -0.77453840 0.63985640 0.00000000 0.00000000 0.55047262
42 0.00000000 0.00000000 -1.30494409 1.93260329 0.00000000
43 -4.30016804 -5.20530113 0.00000000 0.00000000 -5.30209937
44 5.20530113 -4.30016804 0.00000000 0.00000000 -3.44402452
45 0.00000000 0.00000000 7.20432668 -6.91165616 0.00000000
46 0.30179845 0.36532336 0.00000000 0.00000000 0.47095805
47 -0.36532336 0.30179845 0.00000000 0.00000000 0.30591488
48 0.00000000 0.00000000 -0.51406094 -0.07772731 0.00000000
49 0.00000000 0.00000000 0.21039517 -0.48102860 0.00000000
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
51 -0.00470203 -0.00569175 0.00000000 0.00000000 0.02509021
52 0.00000000 0.00000000 0.21039517 -0.48102860 0.00000000
53 0.00569175 -0.00470203 0.00000000 0.00000000 0.01629756
54 0.00000000 0.00000000 0.16007090 -0.48706570 0.00000000
55 0.00000000 0.00000000 -0.17547219 0.62998460 0.00000000
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 -0.00915615 -0.01108340 0.00000000 0.00000000 -0.01870153
58 0.00000000 0.00000000 -0.17547219 0.62998460 0.00000000
59 0.01108340 -0.00915615 0.00000000 0.00000000 -0.01214774
60 0.00000000 0.00000000 -0.29833126 2.35883557 0.00000000
61 2.43658722 2.94945921 0.00000000 0.00000000 2.90194368
62 -1.31903826 1.08967493 0.00000000 0.00000000 0.84298986
63 0.00000000 0.00000000 -1.89567947 1.45326306 0.00000000
64 1.08967493 1.31903826 0.00000000 0.00000000 1.29778867
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
66 1.06912616 1.29416422 0.00000000 0.00000000 1.34508530
67 -2.94945921 2.43658722 0.00000000 0.00000000 1.88498262
68 0.00000000 0.00000000 -1.89567947 1.45326306 0.00000000
69 -1.29416422 1.06912616 0.00000000 0.00000000 0.87371179
70 0.00000000 0.00000000 -3.75513734 2.14073877 0.00000000
66 67 68 69 70
1 0.00000000 9.44128324 0.59160058 -54.40909182 -57.54836276
2 0.00000000 -2.31368415 -0.23430385 26.50121117 27.48228072
3 0.00000000 -5.97393594 0.17513697 31.82864798 34.89147484
4 0.00000000 -2.55116227 0.10145987 15.42081751 15.94378896
5 -0.62606536 0.00000000 0.00000000 0.00000000 0.00000000
6 0.96383192 0.00000000 0.00000000 0.00000000 0.00000000
7 0.00000000 -0.20618518 -0.95276958 0.11105816 0.64029036
8 3.96890791 0.00000000 0.00000000 0.00000000 0.00000000
9 -6.11016096 0.00000000 0.00000000 0.00000000 0.00000000
10 0.00000000 -0.23335267 0.89742538 -0.19827968 -2.70448929
11 -0.34177476 0.00000000 0.00000000 0.00000000 0.00000000
12 0.52616459 0.00000000 0.00000000 0.00000000 0.00000000
13 0.00000000 0.18759647 1.19950290 -0.05444636 0.60860590
14 0.00000000 -0.18854594 0.09265957 -3.51739267 -3.68797239
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
16 0.01567277 0.00000000 0.00000000 0.00000000 0.00000000
17 0.00000000 -0.18854594 0.09265957 -3.51739267 -3.68797239
18 -0.02412834 0.00000000 0.00000000 0.00000000 0.00000000
19 0.00000000 -0.83587455 0.31064443 -3.51115300 -3.60242976
20 0.00000000 0.39864533 0.04258889 -3.26129154 -3.57576878
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
22 -0.01324096 0.00000000 0.00000000 0.00000000 0.00000000
23 0.00000000 0.39864533 0.04258889 -3.26129154 -3.57576878
24 0.02038454 0.00000000 0.00000000 0.00000000 0.00000000
25 0.00000000 0.95973120 2.18141799 -3.30006751 -3.66139125
26 -2.18379652 0.00000000 0.00000000 0.00000000 0.00000000
27 1.50351857 0.00000000 0.00000000 0.00000000 0.00000000
28 0.00000000 -0.10531732 -0.16551799 0.15304214 0.46566727
29 -0.97662349 0.00000000 0.00000000 0.00000000 0.00000000
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
31 -1.00430762 0.00000000 0.00000000 0.00000000 0.00000000
32 3.36196972 0.00000000 0.00000000 0.00000000 0.00000000
33 0.00000000 -0.10531732 -0.16551799 0.15304214 0.46566727
34 1.54613847 0.00000000 0.00000000 0.00000000 0.00000000
35 0.00000000 0.38552762 1.61436337 0.02997380 1.35739915
36 0.00000000 8.68261799 -0.61764390 -54.61371554 57.35203284
37 0.00000000 -2.19758161 0.24135099 26.59928014 -27.38708960
38 0.00000000 -5.46491852 -0.16035408 31.95308246 -34.77687830
39 0.00000000 -2.36027461 -0.09399226 15.47746573 -15.88811044
40 0.55047262 0.00000000 0.00000000 0.00000000 0.00000000
41 -0.84745638 0.00000000 0.00000000 0.00000000 0.00000000
42 0.00000000 0.07798916 -0.96087559 -0.11327300 0.64000853
43 -3.44402452 0.00000000 0.00000000 0.00000000 0.00000000
44 5.30209937 0.00000000 0.00000000 0.00000000 0.00000000
45 0.00000000 0.68852693 0.95998176 0.20784536 -2.70410799
46 0.30591488 0.00000000 0.00000000 0.00000000 0.00000000
47 -0.47095805 0.00000000 0.00000000 0.00000000 0.00000000
48 0.00000000 -0.17937408 1.19520354 0.05215486 0.60884810
49 0.00000000 -0.14813451 -0.09192633 -3.53060355 3.67540773
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
51 0.01629756 0.00000000 0.00000000 0.00000000 0.00000000
52 0.00000000 -0.14813451 -0.09192633 -3.53060355 3.67540773
53 -0.02509021 0.00000000 0.00000000 0.00000000 0.00000000
54 0.00000000 -0.79183091 -0.30887022 -3.52403462 3.58994765
55 0.00000000 0.34995023 -0.04350219 -3.27417378 3.56417335
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 -0.01214774 0.00000000 0.00000000 0.00000000 0.00000000
58 0.00000000 0.34995023 -0.04350219 -3.27417378 3.56417335
59 0.01870153 0.00000000 0.00000000 0.00000000 0.00000000
60 0.00000000 0.79369448 -2.18336346 -3.31301185 3.64960262
61 1.88498262 0.00000000 0.00000000 0.00000000 0.00000000
62 -1.29778867 0.00000000 0.00000000 0.00000000 0.00000000
63 0.00000000 0.01084235 -0.18208891 -0.15467329 0.46519342
64 0.84298986 0.00000000 0.00000000 0.00000000 0.00000000
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
66 0.87371179 0.00000000 0.00000000 0.00000000 0.00000000
67 -2.90194368 0.00000000 0.00000000 0.00000000 0.00000000
68 0.00000000 0.01084235 -0.18208891 -0.15467329 0.46519342
69 -1.34508530 0.00000000 0.00000000 0.00000000 0.00000000
70 0.00000000 -0.52662623 1.57929925 -0.03500397 1.35742867
---------------------------------------
UHF spin-up orbital energies
---------------------------------------
1
1 -0.48748908
2 0.07307296
3 0.23739931
4 0.35926753
5 0.43414635
6 0.43414635
7 0.63664322
8 0.67958579
9 0.67958579
10 0.98053322
11 1.14793185
12 1.23938576
13 1.73059591
14 1.73059591
15 1.75616649
16 1.93696148
17 1.93696148
18 2.00335756
19 2.00335756
20 2.07453603
21 2.07453603
22 2.29506837
23 2.29506837
24 2.37830572
25 2.77762953
26 2.90237499
27 2.90237499
28 3.09411701
29 3.14112362
30 4.01722998
31 4.42987708
32 4.43288746
33 4.43288746
34 4.55949817
35 4.55949817
36 5.04979284
37 5.68205526
38 5.68205526
39 5.73039387
40 5.73039387
41 5.98742167
42 5.98742167
43 6.15999738
44 6.15999738
45 6.47019905
46 6.66232783
47 6.66232783
48 7.88734909
49 7.88734909
50 8.09793395
51 8.09793395
52 8.25099594
53 8.25099594
54 8.32905784
55 8.32905784
56 8.57703995
57 8.57703995
58 8.68215937
59 9.09680541
60 9.28852714
61 9.67361283
62 9.67361283
63 9.69802110
64 9.75892441
65 9.81030280
66 9.81030280
67 10.05360169
68 10.98997106
69 22.65695496
70 24.25461050
---------------------------------------
UHF spin-down orbital energies
---------------------------------------
1
1 -0.48748908
2 0.07307296
3 0.23739931
4 0.35926753
5 0.43414635
6 0.43414635
7 0.63664322
8 0.67958579
9 0.67958579
10 0.98053322
11 1.14793185
12 1.23938576
13 1.73059591
14 1.73059591
15 1.75616649
16 1.93696148
17 1.93696148
18 2.00335756
19 2.00335756
20 2.07453603
21 2.07453603
22 2.29506837
23 2.29506837
24 2.37830572
25 2.77762953
26 2.90237499
27 2.90237499
28 3.09411701
29 3.14112362
30 4.01722998
31 4.42987708
32 4.43288746
33 4.43288746
34 4.55949817
35 4.55949817
36 5.04979284
37 5.68205526
38 5.68205526
39 5.73039387
40 5.73039387
41 5.98742167
42 5.98742167
43 6.15999738
44 6.15999738
45 6.47019905
46 6.66232783
47 6.66232783
48 7.88734909
49 7.88734909
50 8.09793395
51 8.09793395
52 8.25099594
53 8.25099594
54 8.32905784
55 8.32905784
56 8.57703995
57 8.57703995
58 8.68215937
59 9.09680541
60 9.28852714
61 9.67361283
62 9.67361283
63 9.69802110
64 9.75892441
65 9.81030280
66 9.81030280
67 10.05360169
68 10.98997106
69 22.65695496
70 24.25461050
Total CPU time for UHF = 10.616 seconds
AO to MO transformation... Please be patient
Total CPU time for AO to MO transformation = 15.951 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 | 0.563370 | 15.330092 |
| 2 | 0.640052 | 17.416706 |
| 3 | 0.728867 | 19.833494 |
| 4 | 0.784734 | 21.353691 |
| 5 | 0.849214 | 23.108301 |
| 6 | 0.925286 | 25.178306 |
| 7 | 0.925286 | 25.178306 |
| 8 | 0.962633 | 26.194587 |
| 9 | 1.018172 | 27.705865 |
| 10 | 1.018172 | 27.705865 |
| 11 | 1.130201 | 30.754340 |
| 12 | 1.170783 | 31.858615 |
| 13 | 1.170783 | 31.858615 |
| 14 | 1.187406 | 32.310963 |
| 15 | 1.207916 | 32.869056 |
| 16 | 1.207916 | 32.869056 |
| 17 | 1.471797 | 40.049643 |
| 18 | 1.507695 | 41.026464 |
| 19 | 1.642594 | 44.697256 |
| 20 | 1.721413 | 46.842040 |
-------------------------------------------------------------
*** Quasiparticle energies obtained by linearization ***
--------------------------------------------------------------------------------------------------------------------------------
Unrestricted one-shot G0W0 calculation (eV)
--------------------------------------------------------------------------------------------------------------------------------
| | e_HF | Sig_c | Z | e_QP |
| #| up dw | up dw | up dw | up dw |
--------------------------------------------------------------------------------------------------------------------------------
| 1| -13.265254 -13.265254| -0.388774 -0.388774| 0.948571 0.948571| -13.634033 -13.634033|
| 2| 1.988416 1.988416| -0.626877 -0.626877| 0.974392 0.974392| 1.377593 1.377593|
| 3| 6.459964 6.459964| -0.341611 -0.341611| 0.988500 0.988500| 6.122282 6.122282|
| 4| 9.776168 9.776168| -0.933528 -0.933528| 0.962506 0.962506| 8.877641 8.877641|
| 5| 11.813724 11.813724| -0.676019 -0.676019| 0.978389 0.978389| 11.152314 11.152314|
| 6| 11.813724 11.813724| -0.676019 -0.676019| 0.978389 0.978389| 11.152314 11.152314|
| 7| 17.323944 17.323944| -1.640880 -1.640880| 0.714879 0.714879| 16.150913 16.150913|
| 8| 18.492471 18.492471| -0.938258 -0.938258| 0.951171 0.951171| 17.600027 17.600027|
| 9| 18.492471 18.492471| -0.938258 -0.938258| 0.951171 0.951171| 17.600027 17.600027|
| 10| 26.681668 26.681668| -1.177978 -1.177978| 0.819006 0.819006| 25.716896 25.716896|
| 11| 31.236817 31.236817| -1.448594 -1.448594| 0.722040 0.722040| 30.190874 30.190874|
| 12| 33.725404 33.725404| -0.217178 -0.217178| 0.467050 0.467050| 33.623971 33.623971|
| 13| 47.091913 47.091913| -1.041585 -1.041585| 0.847022 0.847022| 46.209668 46.209668|
| 14| 47.091913 47.091913| -1.041585 -1.041585| 0.847022 0.847022| 46.209668 46.209668|
| 15| 47.787724 47.787724| -1.330940 -1.330940| 0.760314 0.760314| 46.775792 46.775792|
| 16| 52.707407 52.707407| -0.241827 -0.241827| 0.637292 0.637292| 52.553292 52.553292|
| 17| 52.707407 52.707407| -0.241827 -0.241827| 0.637292 0.637292| 52.553292 52.553292|
| 18| 54.514136 54.514136| -0.729189 -0.729189| 0.179882 0.179882| 54.382968 54.382968|
| 19| 54.514136 54.514136| -0.729189 -0.729189| 0.179882 0.179882| 54.382968 54.382968|
| 20| 56.451001 56.451001| -0.960912 -0.960912| 0.863186 0.863186| 55.621554 55.621554|
| 21| 56.451001 56.451001| -0.960912 -0.960912| 0.863186 0.863186| 55.621554 55.621554|
| 22| 62.451991 62.451991| -1.697279 -1.697279| 0.873008 0.873008| 60.970254 60.970254|
| 23| 62.451991 62.451991| -1.697279 -1.697279| 0.873008 0.873008| 60.970254 60.970254|
| 24| 64.716995 64.716995| -8.852201 -8.852201| 0.073723 0.073723| 64.064383 64.064383|
| 25| 75.583149 75.583149| 0.014870 0.014870| 0.179936 0.179936| 75.585825 75.585825|
| 26| 78.977646 78.977646| -2.437976 -2.437976| 0.487951 0.487951| 77.788033 77.788033|
| 27| 78.977646 78.977646| -2.437976 -2.437976| 0.487951 0.487951| 77.788033 77.788033|
| 28| 84.195212 84.195212| 0.500108 0.500108| 0.352130 0.352130| 84.371315 84.371315|
| 29| 85.474327 85.474327| -0.216048 -0.216048| 0.437937 0.437937| 85.379712 85.379712|
| 30| 109.314396 109.314396| -1.402089 -1.402089| 0.200990 0.200990| 109.032590 109.032590|
| 31| 120.543095 120.543095| 0.026363 0.026363| 0.403873 0.403873| 120.553743 120.553743|
| 32| 120.625012 120.625012| -0.944131 -0.944131| 0.805249 0.805249| 119.864751 119.864751|
| 33| 120.625012 120.625012| -0.944131 -0.944131| 0.805249 0.805249| 119.864751 119.864751|
| 34| 124.070265 124.070265| -1.743496 -1.743496| 0.501799 0.501799| 123.195379 123.195379|
| 35| 124.070265 124.070265| -1.743496 -1.743496| 0.501799 0.501799| 123.195379 123.195379|
| 36| 137.411862 137.411862| -6.081214 -6.081214| 0.075486 0.075486| 136.952817 136.952817|
| 37| 154.616599 154.616599| -0.604282 -0.604282| 0.898004 0.898004| 154.073951 154.073951|
| 38| 154.616599 154.616599| -0.604282 -0.604282| 0.898004 0.898004| 154.073951 154.073951|
| 39| 155.931960 155.931960| 0.318701 0.318701| 0.198286 0.198286| 155.995154 155.995154|
| 40| 155.931960 155.931960| 0.318701 0.318701| 0.198286 0.198286| 155.995154 155.995154|
| 41| 162.926042 162.926042| -1.337675 -1.337675| 0.933576 0.933576| 161.677221 161.677221|
| 42| 162.926042 162.926042| -1.337675 -1.337675| 0.933576 0.933576| 161.677221 161.677221|
| 43| 167.622067 167.622067| -1.833634 -1.833634| 0.903575 0.903575| 165.965241 165.965241|
| 44| 167.622067 167.622067| -1.833634 -1.833634| 0.903575 0.903575| 165.965241 165.965241|
| 45| 176.063084 176.063084| -1.574606 -1.574606| 0.825411 0.825411| 174.763386 174.763386|
| 46| 181.291174 181.291174| 24.271074 24.271074| 0.019706 0.019706| 181.769463 181.769463|
| 47| 181.291174 181.291174| 24.271074 24.271074| 0.019706 0.019706| 181.769463 181.769463|
| 48| 214.625701 214.625701| 0.528984 0.528984| 0.299259 0.299259| 214.784004 214.784004|
| 49| 214.625701 214.625701| 0.528984 0.528984| 0.299259 0.299259| 214.784004 214.784004|
| 50| 220.356007 220.356007| -2.525096 -2.525096| 0.646602 0.646602| 218.723275 218.723275|
| 51| 220.356007 220.356007| -2.525096 -2.525096| 0.646602 0.646602| 218.723275 218.723275|
| 52| 224.521036 224.521036| -3.804272 -3.804272| 0.589555 0.589555| 222.278207 222.278207|
| 53| 224.521036 224.521036| -3.804272 -3.804272| 0.589555 0.589555| 222.278207 222.278207|
| 54| 226.645208 226.645208| -2.316601 -2.316601| 0.778542 0.778542| 224.841638 224.841638|
| 55| 226.645208 226.645208| -2.316601 -2.316601| 0.778542 0.778542| 224.841638 224.841638|
| 56| 233.393145 233.393145| -3.345641 -3.345641| 0.701183 0.701183| 231.047238 231.047238|
| 57| 233.393145 233.393145| -3.345641 -3.345641| 0.701183 0.701183| 231.047238 231.047238|
| 58| 236.253590 236.253590| -2.107207 -2.107207| 0.630041 0.630041| 234.925963 234.925963|
| 59| 247.536684 247.536684| -2.644356 -2.644356| 0.206422 0.206422| 246.990831 246.990831|
| 60| 252.753698 252.753698| -1.953326 -1.953326| 0.791800 0.791800| 251.207054 251.207054|
| 61| 263.232413 263.232413| -2.590615 -2.590615| 0.667347 0.667347| 261.503574 261.503574|
| 62| 263.232413 263.232413| -2.590615 -2.590615| 0.667347 0.667347| 261.503574 261.503574|
| 63| 263.896596 263.896596| -1.493808 -1.493808| 0.471415 0.471415| 263.192392 263.192392|
| 64| 265.553859 265.553859| -2.174417 -2.174417| 0.246465 0.246465| 265.017943 265.017943|
| 65| 266.951936 266.951936| -3.063514 -3.063514| 0.813240 0.813240| 264.460565 264.460565|
| 66| 266.951936 266.951936| -3.063514 -3.063514| 0.813240 0.813240| 264.460565 264.460565|
| 67| 273.572437 273.572437| -4.362605 -4.362605| 0.631992 0.631992| 270.815303 270.815303|
| 68| 299.052345 299.052345| -0.444820 -0.444820| 0.264619 0.264619| 298.934637 298.934637|
| 69| 616.527148 616.527148| -1.078881 -1.078881| 0.966129 0.966129| 615.484809 615.484809|
| 70| 660.001569 660.001569| -0.876655 -0.876655| 0.512062 0.512062| 659.552667 659.552667|
--------------------------------------------------------------------------------------------------------------------------------
UG0W0 HOMO energy: -13.634033 eV
UG0W0 LUMO energy: 1.377593 eV
UG0W0 HOMO-LUMO gap : 15.011626 eV
--------------------------------------------------------------------------------------------------------------------------------
RPA@UG0W0 total energy : -1.096609 au
RPA@UG0W0 correlation energy: -0.051348 au
GM@UG0W0 total energy : -1.139516 au
GM@UG0W0 correlation energy: -0.094255 au
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BSE@UGW calculation: spin-conserved manifold
-------------------------------------------------------------
| State | Excitation energy (au) | Excitation energy (eV) |
-------------------------------------------------------------
| 1 | 0.190440 | 5.182132 |
| 2 | 0.348001 | 9.469594 |
| 3 | 0.446106 | 12.139163 |
| 4 | 0.513363 | 13.969314 |
| 5 | 0.535513 | 14.572057 |
| 6 | 0.535513 | 14.572057 |
| 7 | 0.539466 | 14.679622 |
| 8 | 0.619745 | 16.864123 |
| 9 | 0.642475 | 17.482642 |
| 10 | 0.642475 | 17.482642 |
| 11 | 0.743630 | 20.235199 |
| 12 | 0.808075 | 21.988854 |
| 13 | 0.808535 | 22.001365 |
| 14 | 0.808535 | 22.001365 |
| 15 | 0.850277 | 23.137225 |
| 16 | 0.850277 | 23.137225 |
| 17 | 1.119311 | 30.457991 |
| 18 | 1.155756 | 31.449720 |
| 19 | 1.235226 | 33.612210 |
| 20 | 1.305926 | 35.536064 |
-------------------------------------------------------------
---------------------------------------------------------------
Transition dipole moment (au)
---------------------------------------------------------------
# X Y Z dip. str. osc. str.
---------------------------------------------------------------
1 -0.000000 -0.000000 -0.000000 0.000000 0.000000
2 -0.000000 0.000000 1.720563 2.960336 0.686800
3 -0.000000 0.000000 -0.028024 0.000785 0.000234
4 -0.000000 -0.000000 -0.000000 0.000000 0.000000
5 -0.000000 0.000000 -0.000000 0.000000 0.000000
6 -0.000000 0.000000 0.000000 0.000000 0.000000
7 -0.000000 -0.000000 -0.000000 0.000000 0.000000
8 0.000000 -0.000000 -0.501633 0.251636 0.103967
9 -0.191427 -1.340508 0.000000 1.833605 0.785364
10 1.340508 -0.191427 0.000000 1.833605 0.785364
11 -0.000000 0.000000 -0.328448 0.107878 0.053481
12 -0.000000 0.000000 -0.000000 0.000000 0.000000
13 -0.114726 -0.114721 0.000000 0.026323 0.014189
14 0.114721 -0.114726 -0.000000 0.026323 0.014189
15 -0.000000 -0.000000 -0.000000 0.000000 0.000000
16 0.000000 -0.000000 -0.000000 0.000000 0.000000
17 -0.000000 0.000000 -0.000000 0.000000 0.000000
18 0.000000 -0.000000 0.077785 0.006051 0.004662
19 0.000000 -0.000000 0.056249 0.003164 0.002606
20 0.000000 -0.000000 0.000000 0.000000 0.000000
---------------------------------------------------------------
-------------------------------------------------------------
Excitation n. 1: 5.182132 eV f = 0.0000 <S**2> = 1.5475
-------------------------------------------------------------
1A -> 2A = 0.669767
1A -> 4A = 0.223198
1B -> 2B = -0.669767
1B -> 4B = -0.223198
-------------------------------------------------------------
Excitation n. 2: 9.469594 eV f = 0.6868 <S**2> = 0.0428
-------------------------------------------------------------
1A -> 2A = 0.694181
1A -> 3A = -0.130478
1B -> 2B = 0.694181
1B -> 3B = -0.130478
-------------------------------------------------------------
Excitation n. 3: 12.139163 eV f = 0.0002 <S**2> = 1.8608
-------------------------------------------------------------
1A -> 2A = 0.130131
1A -> 3A = 0.686298
1B -> 2B = 0.130131
1B -> 3B = 0.686298
-------------------------------------------------------------
Excitation n. 4: 13.969314 eV f = 0.0000 <S**2> = 0.6249
-------------------------------------------------------------
1A -> 3A = 0.663187
1A -> 4A = 0.226287
1B -> 3B = -0.663187
1B -> 4B = -0.226287
-------------------------------------------------------------
Excitation n. 5: 14.572057 eV f = 0.0000 <S**2> = 1.8675
-------------------------------------------------------------
1A -> 5A = 0.705865
1B -> 5B = 0.130361
1B -> 6B = -0.693773
-------------------------------------------------------------
Excitation n. 6: 14.572057 eV f = 0.0000 <S**2> = 1.8675
-------------------------------------------------------------
1A -> 6A = -0.705865
1B -> 5B = 0.693773
1B -> 6B = 0.130361
-------------------------------------------------------------
Excitation n. 7: 14.679622 eV f = 0.0000 <S**2> = 1.3726
-------------------------------------------------------------
1A -> 2A = -0.208478
1A -> 3A = -0.244521
1A -> 4A = 0.626150
1B -> 2B = 0.208478
1B -> 3B = 0.244521
1B -> 4B = -0.626150
-------------------------------------------------------------
Excitation n. 8: 16.864123 eV f = 0.1040 <S**2> = 0.1028
-------------------------------------------------------------
1A -> 4A = -0.702510
1B -> 4B = -0.702510
-------------------------------------------------------------
Excitation n. 9: 17.482642 eV f = 0.7854 <S**2> = 0.1389
-------------------------------------------------------------
1A -> 6A = -0.701463
1B -> 5B = -0.671244
1B -> 6B = -0.220514
-------------------------------------------------------------
Excitation n. 10: 17.482642 eV f = 0.7854 <S**2> = 0.1389
-------------------------------------------------------------
1A -> 5A = 0.701463
1B -> 5B = -0.220514
1B -> 6B = 0.671244
-------------------------------------------------------------
Excitation n. 11: 20.235199 eV f = 0.0535 <S**2> = 1.8694
-------------------------------------------------------------
1A -> 7A = 0.702289
1B -> 7B = 0.702289
-------------------------------------------------------------
Excitation n. 12: 21.988854 eV f = 0.0000 <S**2> = 0.1290
-------------------------------------------------------------
1A -> 7A = 0.705550
1B -> 7B = -0.705550
-------------------------------------------------------------
Excitation n. 13: 22.001365 eV f = 0.0142 <S**2> = 1.8608
-------------------------------------------------------------
1A -> 8A = -0.451328
1A -> 9A = -0.542599
1B -> 8B = -0.632727
1B -> 9B = 0.312677
-------------------------------------------------------------
Excitation n. 14: 22.001365 eV f = 0.0142 <S**2> = 1.8608
-------------------------------------------------------------
1A -> 8A = 0.542599
1A -> 9A = -0.451328
1B -> 8B = -0.312677
1B -> 9B = -0.632727
-------------------------------------------------------------
Excitation n. 15: 23.137225 eV f = 0.0000 <S**2> = 0.1326
-------------------------------------------------------------
1A -> 9A = -0.706697
1B -> 8B = 0.690106
1B -> 9B = 0.152710
-------------------------------------------------------------
Excitation n. 16: 23.137225 eV f = 0.0000 <S**2> = 0.1326
-------------------------------------------------------------
1A -> 8A = 0.706697
1B -> 8B = -0.152710
1B -> 9B = 0.690106
-------------------------------------------------------------
Excitation n. 17: 30.457991 eV f = 0.0000 <S**2> = 1.8684
-------------------------------------------------------------
1A -> 10A = 0.702625
1B -> 10B = 0.702625
-------------------------------------------------------------
Excitation n. 18: 31.449720 eV f = 0.0047 <S**2> = 0.1372
-------------------------------------------------------------
1A -> 10A = 0.704967
1B -> 10B = -0.704967
-------------------------------------------------------------
Excitation n. 19: 33.612210 eV f = 0.0026 <S**2> = 1.8195
-------------------------------------------------------------
1A -> 11A = -0.701946
1B -> 11B = 0.701946
-------------------------------------------------------------
Excitation n. 20: 35.536064 eV f = 0.0000 <S**2> = 0.4455
-------------------------------------------------------------
1A -> 11A = 0.690124
1A -> 12A = -0.148289
1B -> 11B = 0.690124
1B -> 12B = 0.148289
Thomas-Reiche-Kuhn sum rule = 2.450854
-------------------------------------------------------------------------------
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 = -1.0452612194
-------------------------------------------------------------------------------
Total CPU time for G0W0 = 0.551 seconds
Total CPU time for QuAcK = 28.338 seconds
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