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sfBSE/output/H2/SF-BSE/h2_sf_bse_62.out

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H2 output
2021-01-19 14:09:55 +01:00
207 significant shell pairs computed in 0.000105 seconds
0
Computed Electron repulsion integrals Integrals in parallel in 2.825528 seconds
******************************************************************************************
* QuAcK QuAcK QuAcK *
* __ __ __ __ __ __ __ __ __ *
* <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ *
* ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / *
*|--------------------------------------------------------------------------------------|*
******************************************************************************************
----------------------
Number of atoms 2
----------------------
----------------------
Number of spin-up electron 2
Number of spin-down electron 0
Total number of electron 2
----------------------
----------------------
Number of core electron 0
Number of Rydberg electron 0
----------------------
------------------
Molecular geometry
------------------
Atom n. 1
Z = 1.0000000000
Atom coordinates: 0.0000000000 0.0000000000 0.0000000000
Atom n. 2
Z = 1.0000000000
Atom coordinates: 0.0000000000 0.0000000000 6.7085277454
------------------
Nuclear repulsion energy = 0.1490640030
------------------
Gaussian basis set
------------------
Atom n. 1
number of shells 10
------------------
s-type shell with K = 6
Exponents Contraction
82.6400000000 0.0020060000
12.4100000000 0.0153430000
2.8240000000 0.0755790000
0.7977000000 0.2568750000
0.2581000000 0.4973680000
0.0898900000 0.2961330000
s-type shell with K = 1
Exponents Contraction
0.7977000000 1.0000000000
s-type shell with K = 1
Exponents Contraction
0.2581000000 1.0000000000
s-type shell with K = 1
Exponents Contraction
0.0898900000 1.0000000000
p-type shell with K = 1
Exponents Contraction
2.2920000000 1.0000000000
p-type shell with K = 1
Exponents Contraction
0.8380000000 1.0000000000
p-type shell with K = 1
Exponents Contraction
0.2920000000 1.0000000000
d-type shell with K = 1
Exponents Contraction
2.0620000000 1.0000000000
d-type shell with K = 1
Exponents Contraction
0.6620000000 1.0000000000
f-type shell with K = 1
Exponents Contraction
1.3970000000 1.0000000000
------------------
Atom n. 2
number of shells 10
------------------
s-type shell with K = 6
Exponents Contraction
82.6400000000 0.0020060000
12.4100000000 0.0153430000
2.8240000000 0.0755790000
0.7977000000 0.2568750000
0.2581000000 0.4973680000
0.0898900000 0.2961330000
s-type shell with K = 1
Exponents Contraction
0.7977000000 1.0000000000
s-type shell with K = 1
Exponents Contraction
0.2581000000 1.0000000000
s-type shell with K = 1
Exponents Contraction
0.0898900000 1.0000000000
p-type shell with K = 1
Exponents Contraction
2.2920000000 1.0000000000
p-type shell with K = 1
Exponents Contraction
0.8380000000 1.0000000000
p-type shell with K = 1
Exponents Contraction
0.2920000000 1.0000000000
d-type shell with K = 1
Exponents Contraction
2.0620000000 1.0000000000
d-type shell with K = 1
Exponents Contraction
0.6620000000 1.0000000000
f-type shell with K = 1
Exponents Contraction
1.3970000000 1.0000000000
------------------
Number of shells 20
------------------
------------------
Number of basis functions 70
------------------
Scaling integrals by 1.0000000000000000
Total CPU time for reading integrals = 0.882 seconds
Lowdin orthogonalization
************************************************
* Unrestricted Hartree-Fock calculation *
************************************************
----------------------------------------------------------
| # | E(UHF) | Ex(UHF) | Conv |
----------------------------------------------------------
| 1 | -0.9929569017 | -0.6222002149 | 1.000000 |
| 2 | -0.9990338764 | -0.6249201898 | 0.012356 |
| 3 | -0.9996785357 | -0.6252908228 | 0.005037 |
| 4 | -0.9997653611 | -0.6253998341 | 0.002019 |
| 5 | -0.9997781115 | -0.6254414312 | 0.000802 |
| 6 | -0.9997800366 | -0.6254580262 | 0.000318 |
| 7 | -0.9997803300 | -0.6254646648 | 0.000125 |
| 8 | -0.9997803749 | -0.6254673126 | 0.000050 |
| 9 | -0.9997803818 | -0.6254683657 | 0.000020 |
| 10 | -0.9997803829 | -0.6254687837 | 0.000008 |
| 11 | -0.9997803830 | -0.6254689494 | 0.000003 |
| 12 | -0.9997803831 | -0.6254690151 | 0.000001 |
| 13 | -0.9997803831 | -0.6254690410 | 0.000000 |
| 14 | -0.9997803831 | -0.6254690513 | 0.000000 |
| 15 | -0.9997803831 | -0.6254690554 | 0.000000 |
----------------------------------------------------------
-------------------------------------------------
Summary
-------------------------------------------------
One-electron energy: -1.2977249303 au
One-electron a energy: -1.2977249303 au
One-electron b energy: 0.0000000000 au
Kinetic energy: 1.0009867358 au
Kinetic a energy: 1.0009867358 au
Kinetic b energy: 0.0000000000 au
Potential energy: -2.2987116662 au
Potential a energy: -2.2987116662 au
Potential b energy: 0.0000000000 au
-------------------------------------------------
Two-electron energy: 0.1488805443 au
Two-electron aa energy: 0.1488805443 au
Two-electron ab energy: 0.0000000000 au
Two-electron bb energy: 0.0000000000 au
Hartree energy: 0.7743495996 au
Hartree aa energy: 0.7743495996 au
Hartree ab energy: 0.0000000000 au
Hartree bb energy: 0.0000000000 au
Exchange energy: -0.6254690554 au
Exchange a energy: -0.6254690554 au
Exchange b energy: 0.0000000000 au
-------------------------------------------------
Electronic energy: -1.1488443861 au
Nuclear repulsion: 0.1490640030 au
UHF energy: -0.9997803831 au
-------------------------------------------------
UHF HOMO a energy: -13.459677 eV
UHF LUMO a energy: 6.077286 eV
UHF HOMOa-LUMOa gap: 19.536963 eV
-------------------------------------------------
UHF HOMO b energy: 0.000000 eV
UHF LUMO b energy: 0.860108 eV
UHF HOMOb-LUMOb gap : 0.000000 eV
-------------------------------------------------
S (exact) : 3.000000
S : 3.000000
<S**2> (exact) : 2.000000
<S**2> : 2.000000
-------------------------------------------------
Dipole moment (Debye)
X Y Z Tot.
-0.000000 -0.000000 0.000001 0.000001
-------------------------------------------------
-----------------------------------------
UHF spin-up orbital coefficients
-----------------------------------------
1 2 3 4 5
1 0.70780549 -0.72227278 0.00439465 -0.08934076 -0.02062709
2 -0.00345598 0.00350211 -0.14506833 -0.19100051 -0.02169042
3 -0.00639143 0.00452381 1.64189087 1.96527779 0.35298558
4 -0.00354054 0.00021354 -1.25749014 -1.55730480 -0.27598716
5 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
6 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
7 0.00018612 0.00019530 -0.05295236 0.06934484 0.55934114
8 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
9 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
10 -0.00042395 -0.00044837 0.19000132 -0.24868855 -2.02188916
11 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
12 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
13 0.00066008 0.00075997 -0.10867404 0.14802333 1.07233962
14 0.00050730 -0.00051220 -0.01567792 -0.01731382 -0.00339090
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
16 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
17 0.00050730 -0.00051220 -0.01567792 -0.01731382 -0.00339090
18 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
19 0.00052229 -0.00049671 -0.01531109 -0.01760684 -0.00503375
20 0.00074589 -0.00061330 -0.17317594 -0.20793826 -0.03996333
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
22 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
23 0.00074589 -0.00061330 -0.17317594 -0.20793826 -0.03996333
24 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
25 0.00077236 -0.00058351 -0.17579016 -0.20525373 -0.03331819
26 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
27 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
28 0.00010597 0.00011007 -0.03437196 0.04492349 0.36543002
29 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
31 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
32 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
33 0.00010597 0.00011007 -0.03437196 0.04492349 0.36543002
34 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
35 0.00024437 0.00025276 -0.07686806 0.10039760 0.81761937
36 0.70780639 0.72227169 0.00439480 0.08934069 -0.02062712
37 -0.00345600 -0.00350211 -0.14506836 0.19100050 -0.02169031
38 -0.00639147 -0.00452392 1.64189109 -1.96527767 0.35298458
39 -0.00354035 -0.00021329 -1.25749031 1.55730473 -0.27598637
40 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
41 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
42 -0.00018616 0.00019525 0.05295234 0.06934500 -0.55934145
43 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
44 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
45 0.00042406 -0.00044819 -0.19000126 -0.24868912 2.02189028
46 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
47 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
48 -0.00066019 0.00075983 0.10867401 0.14802363 -1.07234037
49 0.00050730 0.00051220 -0.01567792 0.01731382 -0.00339090
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
51 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
52 0.00050730 0.00051220 -0.01567792 0.01731382 -0.00339090
53 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
54 0.00052229 0.00049671 -0.01531109 0.01760684 -0.00503374
55 0.00074589 0.00061330 -0.17317597 0.20793825 -0.03996322
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
58 0.00074589 0.00061330 -0.17317597 0.20793825 -0.03996322
59 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
60 0.00077236 0.00058352 -0.17579018 0.20525371 -0.03331810
61 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
62 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
63 -0.00010600 0.00011004 0.03437195 0.04492359 -0.36543022
64 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
66 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
67 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
68 -0.00010600 0.00011004 0.03437195 0.04492359 -0.36543022
69 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
70 -0.00024441 0.00025268 0.07686803 0.10039783 -0.81761982
6 7 8 9 10
1 0.00000000 0.00000000 0.00000000 0.00000000 -0.05347300
2 0.00000000 0.00000000 0.00000000 0.00000000 0.02807776
3 0.00000000 0.00000000 0.00000000 0.00000000 -0.37135047
4 0.00000000 0.00000000 0.00000000 0.00000000 0.44154600
5 0.07225203 0.51868991 -0.31405810 -0.40199661 0.00000000
6 0.51868991 -0.07225203 -0.40199661 0.31405810 0.00000000
7 0.00000000 0.00000000 0.00000000 0.00000000 0.44573239
8 -0.26085900 -1.87267986 1.13347905 1.45086128 0.00000000
9 -1.87267986 0.26085900 1.45086128 -1.13347905 0.00000000
10 0.00000000 0.00000000 0.00000000 0.00000000 -1.60516699
11 0.14649983 1.05170722 -0.65007103 -0.83209556 0.00000000
12 1.05170722 -0.14649983 -0.83209556 0.65007103 0.00000000
13 0.00000000 0.00000000 0.00000000 0.00000000 1.02528851
14 0.00000000 0.00000000 0.00000000 0.00000000 0.00159958
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
16 -0.00002408 -0.00017286 -0.00010217 -0.00013078 0.00000000
17 0.00000000 0.00000000 0.00000000 0.00000000 0.00159958
18 -0.00017286 0.00002408 -0.00013078 0.00010217 0.00000000
19 0.00000000 0.00000000 0.00000000 0.00000000 0.00421769
20 0.00000000 0.00000000 0.00000000 0.00000000 0.03419777
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
22 0.00010159 0.00072929 0.00042714 0.00054674 0.00000000
23 0.00000000 0.00000000 0.00000000 0.00000000 0.03419777
24 0.00072929 -0.00010159 0.00054674 -0.00042714 0.00000000
25 0.00000000 0.00000000 0.00000000 0.00000000 0.02233755
26 0.10521905 0.75535671 -0.45671746 -0.58460161 0.00000000
27 0.33780579 -0.04705539 -0.26144179 0.20425026 0.00000000
28 0.00000000 0.00000000 0.00000000 0.00000000 0.28800602
29 0.04705539 0.33780579 -0.20425026 -0.26144179 0.00000000
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
31 0.04706182 0.33785199 -0.20422273 -0.26140655 0.00000000
32 0.75535671 -0.10521905 -0.58460161 0.45671746 0.00000000
33 0.00000000 0.00000000 0.00000000 0.00000000 0.28800602
34 0.33785199 -0.04706182 -0.26140655 0.20422273 0.00000000
35 0.00000000 0.00000000 0.00000000 0.00000000 0.64336875
36 0.00000000 0.00000000 0.00000000 0.00000000 0.05347303
37 0.00000000 0.00000000 0.00000000 0.00000000 -0.02807780
38 0.00000000 0.00000000 0.00000000 0.00000000 0.37135088
39 0.00000000 0.00000000 0.00000000 0.00000000 -0.44154624
40 0.07225264 0.51869427 0.31405528 0.40199300 0.00000000
41 0.51869427 -0.07225264 0.40199300 -0.31405528 0.00000000
42 0.00000000 0.00000000 0.00000000 0.00000000 0.44573192
43 -0.26086119 -1.87269561 -1.13346886 -1.45084824 0.00000000
44 -1.87269561 0.26086119 -1.45084824 1.13346886 0.00000000
45 0.00000000 0.00000000 0.00000000 0.00000000 -1.60516526
46 0.14650110 1.05171629 0.65006533 0.83208827 0.00000000
47 1.05171629 -0.14650110 0.83208827 -0.65006533 0.00000000
48 0.00000000 0.00000000 0.00000000 0.00000000 1.02528764
49 0.00000000 0.00000000 0.00000000 0.00000000 -0.00159959
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
51 0.00002408 0.00017286 -0.00010217 -0.00013078 0.00000000
52 0.00000000 0.00000000 0.00000000 0.00000000 -0.00159959
53 0.00017286 -0.00002408 -0.00013078 0.00010217 0.00000000
54 0.00000000 0.00000000 0.00000000 0.00000000 -0.00421770
55 0.00000000 0.00000000 0.00000000 0.00000000 -0.03419782
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 -0.00010159 -0.00072928 0.00042714 0.00054675 0.00000000
58 0.00000000 0.00000000 0.00000000 0.00000000 -0.03419782
59 -0.00072928 0.00010159 0.00054675 -0.00042714 0.00000000
60 0.00000000 0.00000000 0.00000000 0.00000000 -0.02233758
61 0.10521993 0.75536306 0.45671335 0.58459635 0.00000000
62 0.33780863 -0.04705578 0.26143944 -0.20424842 0.00000000
63 0.00000000 0.00000000 0.00000000 0.00000000 0.28800571
64 0.04705578 0.33780863 0.20424842 0.26143944 0.00000000
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
66 0.04706222 0.33785483 0.20422089 0.26140420 0.00000000
67 0.75536306 -0.10521993 0.58459635 -0.45671335 0.00000000
68 0.00000000 0.00000000 0.00000000 0.00000000 0.28800571
69 0.33785483 -0.04706222 0.26140420 -0.20422089 0.00000000
70 0.00000000 0.00000000 0.00000000 0.00000000 0.64336805
11 12 13 14 15
1 2.03574231 2.07584696 -0.08048916 0.00000000 0.00000000
2 0.95195423 0.91709333 -0.01989467 0.00000000 0.00000000
3 -4.86993229 -4.79590802 0.23133533 0.00000000 0.00000000
4 0.63844404 0.43850751 -0.08192736 0.00000000 0.00000000
5 0.00000000 0.00000000 0.00000000 -0.34835077 -1.55580154
6 0.00000000 0.00000000 0.00000000 1.55580154 -0.34835077
7 0.01455364 -0.04809056 1.58786461 0.00000000 0.00000000
8 0.00000000 0.00000000 0.00000000 1.32220476 5.90522081
9 0.00000000 0.00000000 0.00000000 -5.90522081 1.32220476
10 -0.04794610 0.17426237 -6.01273200 0.00000000 0.00000000
11 0.00000000 0.00000000 0.00000000 -0.25105745 -1.12127089
12 0.00000000 0.00000000 0.00000000 1.12127089 -0.25105745
13 0.09741355 -0.08106274 1.10268187 0.00000000 0.00000000
14 0.04074987 0.04471349 -0.00037486 0.00000000 0.00000000
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
16 0.00000000 0.00000000 0.00000000 0.00022721 0.00101475
17 0.04074987 0.04471349 -0.00037486 0.00000000 0.00000000
18 0.00000000 0.00000000 0.00000000 -0.00101475 0.00022721
19 0.04414138 0.04295058 -0.00881621 0.00000000 0.00000000
20 0.69640775 0.68702187 -0.04933063 0.00000000 0.00000000
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
22 0.00000000 0.00000000 0.00000000 -0.00144138 -0.00643749
23 0.69640775 0.68702187 -0.04933063 0.00000000 0.00000000
24 0.00000000 0.00000000 0.00000000 0.00643749 -0.00144138
25 0.67657978 0.69834719 0.00279350 0.00000000 0.00000000
26 0.00000000 0.00000000 0.00000000 -0.51497651 -2.29998418
27 0.00000000 0.00000000 0.00000000 1.02858420 -0.23030450
28 0.00870987 -0.03183819 1.05175398 0.00000000 0.00000000
29 0.00000000 0.00000000 0.00000000 -0.23030450 -1.02858420
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
31 0.00000000 0.00000000 0.00000000 -0.23032297 -1.02866671
32 0.00000000 0.00000000 0.00000000 2.29998418 -0.51497651
33 0.00870987 -0.03183819 1.05175398 0.00000000 0.00000000
34 0.00000000 0.00000000 0.00000000 1.02866671 -0.23032297
35 0.01914435 -0.07113998 2.35265504 0.00000000 0.00000000
36 -2.03577302 2.07581688 -0.08048906 0.00000000 0.00000000
37 -0.95196780 0.91707925 -0.01989461 0.00000000 0.00000000
38 4.87000318 -4.79583593 0.23133495 0.00000000 0.00000000
39 -0.63845053 0.43849806 -0.08192721 0.00000000 0.00000000
40 0.00000000 0.00000000 0.00000000 -0.34835270 -1.55581019
41 0.00000000 0.00000000 0.00000000 1.55581019 -0.34835270
42 0.01455289 0.04809078 -1.58786551 0.00000000 0.00000000
43 0.00000000 0.00000000 0.00000000 1.32221212 5.90525370
44 0.00000000 0.00000000 0.00000000 -5.90525370 1.32221212
45 -0.04794336 -0.17426309 6.01273546 0.00000000 0.00000000
46 0.00000000 0.00000000 0.00000000 -0.25105887 -1.12127723
47 0.00000000 0.00000000 0.00000000 1.12127723 -0.25105887
48 0.09741230 0.08106420 -1.10268261 0.00000000 0.00000000
49 -0.04075053 0.04471289 -0.00037486 0.00000000 0.00000000
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
51 0.00000000 0.00000000 0.00000000 -0.00022721 -0.00101475
52 -0.04075053 0.04471289 -0.00037486 0.00000000 0.00000000
53 0.00000000 0.00000000 0.00000000 0.00101475 -0.00022721
54 -0.04414201 0.04294993 -0.00881620 0.00000000 0.00000000
55 -0.69641790 0.68701155 -0.04933057 0.00000000 0.00000000
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 0.00000000 0.00000000 0.00000000 0.00144138 0.00643749
58 -0.69641790 0.68701155 -0.04933057 0.00000000 0.00000000
59 0.00000000 0.00000000 0.00000000 -0.00643749 0.00144138
60 -0.67659009 0.69833717 0.00279356 0.00000000 0.00000000
61 0.00000000 0.00000000 0.00000000 -0.51497937 -2.29999696
62 0.00000000 0.00000000 0.00000000 1.02858991 -0.23030578
63 0.00870937 0.03183832 -1.05175457 0.00000000 0.00000000
64 0.00000000 0.00000000 0.00000000 -0.23030578 -1.02858991
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
66 0.00000000 0.00000000 0.00000000 -0.23032425 -1.02867242
67 0.00000000 0.00000000 0.00000000 2.29999696 -0.51497937
68 0.00870937 0.03183832 -1.05175457 0.00000000 0.00000000
69 0.00000000 0.00000000 0.00000000 1.02867242 -0.23032425
70 0.01914323 0.07114027 -2.35265637 0.00000000 0.00000000
16 17 18 19 20
1 0.00000000 0.00000000 0.09290374 0.00000000 0.00000000
2 0.00000000 0.00000000 0.09116050 0.00000000 0.00000000
3 0.00000000 0.00000000 -0.41070735 0.00000000 0.00000000
4 0.00000000 0.00000000 0.19590147 0.00000000 0.00000000
5 0.25933701 1.57138213 0.00000000 -0.00079811 -0.01287226
6 -1.57138213 0.25933701 0.00000000 0.01287226 -0.00079811
7 0.00000000 0.00000000 1.57425425 0.00000000 0.00000000
8 -0.98521336 -5.96963255 0.00000000 0.00309266 0.04987984
9 5.96963255 -0.98521336 0.00000000 -0.04987984 0.00309266
10 0.00000000 0.00000000 -6.00561328 0.00000000 0.00000000
11 0.18913630 1.14602003 0.00000000 -0.00069100 -0.01114478
12 -1.14602003 0.18913630 0.00000000 0.01114478 -0.00069100
13 0.00000000 0.00000000 1.22780767 0.00000000 0.00000000
14 0.00000000 0.00000000 -0.00832566 0.00000000 0.00000000
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
16 0.00018391 0.00111436 0.00000000 -0.00642941 -0.10369644
17 0.00000000 0.00000000 -0.00832566 0.00000000 0.00000000
18 -0.00111436 0.00018391 0.00000000 0.10369644 -0.00642941
19 0.00000000 0.00000000 0.02177025 0.00000000 0.00000000
20 0.00000000 0.00000000 0.11301363 0.00000000 0.00000000
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
22 -0.00118555 -0.00718350 0.00000000 0.04719376 0.76116271
23 0.00000000 0.00000000 0.11301363 0.00000000 0.00000000
24 0.00718350 -0.00118555 0.00000000 -0.76116271 0.04719376
25 0.00000000 0.00000000 -0.09075220 0.00000000 0.00000000
26 0.38310106 2.32129673 0.00000000 -0.00116060 -0.01871861
27 -1.03811546 0.17132800 0.00000000 0.00837122 -0.00051903
28 0.00000000 0.00000000 1.03659444 0.00000000 0.00000000
29 0.17132800 1.03811546 0.00000000 -0.00051903 -0.00837122
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
31 0.17131358 1.03802808 0.00000000 -0.00051808 -0.00835577
32 -2.32129673 0.38310106 0.00000000 0.01871861 -0.00116060
33 0.00000000 0.00000000 1.03659444 0.00000000 0.00000000
34 -1.03802808 0.17131358 0.00000000 0.00835577 -0.00051808
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36 0.00000000 0.00000000 1.19991856 -54.02259437 -54.36407559
37 0.00000000 0.00000000 -0.22115922 26.19452846 26.32615508
38 0.00000000 0.00000000 -0.90878440 31.82089591 32.11940343
39 0.00000000 0.00000000 -0.24772645 15.23077450 15.20897896
40 -0.50109194 -0.84270441 0.00000000 0.00000000 0.00000000
41 0.84270441 -0.50109194 0.00000000 0.00000000 0.00000000
42 0.00000000 0.00000000 -1.06939880 -0.01677197 0.07309322
43 3.29691989 5.54454925 0.00000000 0.00000000 0.00000000
44 -5.54454925 3.29691989 0.00000000 0.00000000 0.00000000
45 0.00000000 0.00000000 6.73731515 0.05993235 -0.27097781
46 -0.24542720 -0.41274378 0.00000000 0.00000000 0.00000000
47 0.41274378 -0.24542720 0.00000000 0.00000000 0.00000000
48 0.00000000 0.00000000 -0.53958429 -0.03637261 0.07690270
49 0.00000000 0.00000000 -0.05007848 -3.50121971 -3.52211346
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
51 -0.00038696 -0.00065077 0.00000000 0.00000000 0.00000000
52 0.00000000 0.00000000 -0.05007848 -3.50121971 -3.52211346
53 0.00065077 -0.00038696 0.00000000 0.00000000 0.00000000
54 0.00000000 0.00000000 -0.06642618 -3.50795495 -3.51235807
55 0.00000000 0.00000000 0.09130849 -3.26659273 -3.29079188
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 0.00031105 0.00052310 0.00000000 0.00000000 0.00000000
58 0.00000000 0.00000000 0.09130849 -3.26659273 -3.29079188
59 -0.00052310 0.00031105 0.00000000 0.00000000 0.00000000
60 0.00000000 0.00000000 0.10527135 -3.25339219 -3.30898486
61 -1.84681617 -3.10585745 0.00000000 0.00000000 0.00000000
62 1.38898168 -0.82592130 0.00000000 0.00000000 0.00000000
63 0.00000000 0.00000000 -1.66964553 -0.00870536 0.05121747
64 -0.82592130 -1.38898168 0.00000000 0.00000000 0.00000000
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
66 -0.82597473 -1.38907153 0.00000000 0.00000000 0.00000000
67 3.10585745 -1.84681617 0.00000000 0.00000000 0.00000000
68 0.00000000 0.00000000 -1.66964553 -0.00870536 0.05121747
69 1.38907153 -0.82597473 0.00000000 0.00000000 0.00000000
70 0.00000000 0.00000000 -3.73584639 -0.02133440 0.11717830
-----------------------------------------
UHF spin-down orbital coefficients
-----------------------------------------
1 2 3 4 5
1 0.49234913 0.53706071 -0.08134802 -0.01408957 -0.03210286
2 0.01240275 0.01548803 0.23385806 -0.27672222 -0.04450590
3 -0.53440657 -0.55709794 -1.93940372 2.25647973 0.47904062
4 0.58128010 0.65435065 1.13556032 -1.44789569 -0.30368842
5 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
6 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
7 0.00596037 -0.01113459 0.07013265 0.07973621 0.60425069
8 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
9 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
10 -0.02127694 0.04006690 -0.25498724 -0.28977235 -2.20124094
11 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
12 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
13 0.01297788 -0.02099634 0.13393892 0.15885019 1.10627947
14 0.00625173 0.00615977 0.01693854 -0.01850741 -0.00432267
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
16 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
17 0.00625173 0.00615977 0.01693854 -0.01850741 -0.00432267
18 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
19 0.00627265 0.00618319 0.01651925 -0.01880161 -0.00600321
20 0.05437822 0.05595152 0.21105456 -0.24474048 -0.05480053
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
22 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
23 0.05437822 0.05595152 0.21105456 -0.24474048 -0.05480053
24 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
25 0.05462264 0.05547650 0.21362885 -0.24236923 -0.04808132
26 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
27 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
28 0.00382549 -0.00724805 0.04571645 0.05185718 0.39557465
29 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
31 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
32 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
33 0.00382549 -0.00724805 0.04571645 0.05185718 0.39557465
34 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
35 0.00851626 -0.01617188 0.10222022 0.11587112 0.88502976
36 0.49235060 -0.53705956 -0.08134794 0.01408999 -0.03210272
37 0.01240278 -0.01548797 0.23385982 0.27672061 -0.04450580
38 -0.53440777 0.55709616 -1.93941842 -2.25646678 0.47903989
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48 -0.01297777 -0.02099650 -0.13393805 0.15885117 -1.10628003
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51 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
52 0.00625174 -0.00615975 0.01693866 0.01850730 -0.00432266
53 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
54 0.00627266 -0.00618317 0.01651937 0.01880150 -0.00600320
55 0.05437834 -0.05595134 0.21105615 0.24473906 -0.05480044
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
58 0.05437834 -0.05595134 0.21105615 0.24473906 -0.05480044
59 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
60 0.05462276 -0.05547631 0.21363042 0.24236780 -0.04808126
61 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
62 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
63 -0.00382546 -0.00724809 -0.04571615 0.05185753 -0.39557480
64 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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67 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
68 -0.00382546 -0.00724809 -0.04571615 0.05185753 -0.39557480
69 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
70 -0.00851619 -0.01617198 -0.10221954 0.11587190 -0.88503011
6 7 8 9 10
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2 0.00000000 0.00000000 0.00000000 0.00000000 -0.05770465
3 0.00000000 0.00000000 0.00000000 0.00000000 0.51505469
4 0.00000000 0.00000000 0.00000000 0.00000000 -0.46871554
5 0.55501854 0.12782288 -0.14499635 -0.53654823 0.00000000
6 -0.12782288 0.55501854 -0.53654823 0.14499635 0.00000000
7 0.00000000 0.00000000 0.00000000 0.00000000 -0.48908246
8 -2.02154231 -0.46556890 0.52812615 1.95429157 0.00000000
9 0.46556890 -2.02154231 1.95429157 -0.52812615 0.00000000
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11 1.07117845 0.24669648 -0.28530905 -1.05576492 0.00000000
12 -0.24669648 1.07117845 -1.05576492 0.28530905 0.00000000
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20 0.00000000 0.00000000 0.00000000 0.00000000 -0.05079742
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24 -0.00016832 0.00073086 0.00066579 -0.00017992 0.00000000
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26 0.81013364 0.18657686 -0.21137610 -0.78218156 0.00000000
27 -0.08343971 0.36230278 -0.34980223 0.09453027 0.00000000
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29 0.36230278 0.08343971 -0.09453027 -0.34980223 0.00000000
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
31 0.36234758 0.08345003 -0.09451892 -0.34976023 0.00000000
32 -0.18657686 0.81013364 -0.78218156 0.21137610 0.00000000
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34 -0.08345003 0.36234758 -0.34976023 0.09451892 0.00000000
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36 0.00000000 0.00000000 0.00000000 0.00000000 -0.03285597
37 0.00000000 0.00000000 0.00000000 0.00000000 0.05770463
38 0.00000000 0.00000000 0.00000000 0.00000000 -0.51505459
39 0.00000000 0.00000000 0.00000000 0.00000000 0.46871553
40 0.55502180 0.12782364 0.14499543 0.53654482 0.00000000
41 -0.12782364 0.55502180 0.53654482 -0.14499543 0.00000000
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43 -2.02155419 -0.46557163 -0.52812279 -1.95427915 0.00000000
44 0.46557163 -2.02155419 -1.95427915 0.52812279 0.00000000
45 0.00000000 0.00000000 0.00000000 0.00000000 1.78091233
46 1.07118493 0.24669797 0.28530728 1.05575840 0.00000000
47 -0.24669797 1.07118493 1.05575840 -0.28530728 0.00000000
48 0.00000000 0.00000000 0.00000000 0.00000000 -1.06477751
49 0.00000000 0.00000000 0.00000000 0.00000000 0.00241847
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
51 0.00017493 0.00004029 -0.00004391 -0.00016247 0.00000000
52 0.00000000 0.00000000 0.00000000 0.00000000 0.00241847
53 -0.00004029 0.00017493 -0.00016247 0.00004391 0.00000000
54 0.00000000 0.00000000 0.00000000 0.00000000 0.00518618
55 0.00000000 0.00000000 0.00000000 0.00000000 0.05079742
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 -0.00073084 -0.00016831 0.00017993 0.00066581 0.00000000
58 0.00000000 0.00000000 0.00000000 0.00000000 0.05079742
59 0.00016831 -0.00073084 0.00066581 -0.00017993 0.00000000
60 0.00000000 0.00000000 0.00000000 0.00000000 0.03847622
61 0.81013840 0.18657796 0.21137476 0.78217658 0.00000000
62 -0.08344020 0.36230491 0.34980000 -0.09452967 0.00000000
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64 0.36230491 0.08344020 0.09452967 0.34980000 0.00000000
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66 0.36234970 0.08345052 0.09451832 0.34975801 0.00000000
67 -0.18657796 0.81013840 0.78217658 -0.21137476 0.00000000
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69 -0.08345052 0.36234970 0.34975801 -0.09451832 0.00000000
70 0.00000000 0.00000000 0.00000000 0.00000000 -0.70812606
11 12 13 14 15
1 -2.09998058 2.14437173 -0.07616427 0.00000000 0.00000000
2 -0.93366981 0.90065473 -0.01786627 0.00000000 0.00000000
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4 -0.53353222 0.35270892 -0.07797171 0.00000000 0.00000000
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7 -0.01323830 -0.04692121 1.60838483 0.00000000 0.00000000
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10 0.04549587 0.17075782 -6.05945451 0.00000000 0.00000000
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19 -0.04587419 0.04474863 -0.00909721 0.00000000 0.00000000
20 -0.71740989 0.71019572 -0.04884920 0.00000000 0.00000000
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25 -0.69740290 0.72178186 0.00675715 0.00000000 0.00000000
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28 -0.00794827 -0.03111424 1.06432035 0.00000000 0.00000000
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33 -0.00794827 -0.03111424 1.06432035 0.00000000 0.00000000
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35 -0.01745496 -0.06951762 2.38072940 0.00000000 0.00000000
36 2.10012588 2.14422935 -0.07616424 0.00000000 0.00000000
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38 -4.79692799 -4.74380417 0.21849885 0.00000000 0.00000000
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48 -0.09024238 0.07558635 -1.07503659 0.00000000 0.00000000
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51 0.00000000 0.00000000 0.00000000 -0.00029227 0.00107460
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55 0.71745799 0.71014705 -0.04884917 0.00000000 0.00000000
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62 0.00000000 0.00000000 0.00000000 1.03064539 0.28031446
63 -0.00794615 0.03111475 -1.06432120 0.00000000 0.00000000
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68 -0.00794615 0.03111475 -1.06432120 0.00000000 0.00000000
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70 -0.01745023 0.06951875 -2.38073130 0.00000000 0.00000000
16 17 18 19 20
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2 0.00000000 0.00000000 0.08759963 0.00000000 0.00000000
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69 0.00000000 -0.00063666 -0.00006571 0.00000000 0.00000000
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61 62 63 64 65
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2 -2.38861770 2.31384688 -0.26685558 0.00000000 0.00000000
3 -6.93277386 6.85381017 -0.75787439 0.00000000 0.00000000
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35 -0.42644919 0.47799782 3.47065176 0.00000000 0.00000000
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54 -0.40603782 -0.42763269 -0.04588508 0.00000000 0.00000000
55 0.68506564 0.67089868 0.07679598 0.00000000 0.00000000
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 0.00000000 0.00000000 0.00000000 -0.00029273 -0.00051776
58 0.68506564 0.67089868 0.07679598 0.00000000 0.00000000
59 0.00000000 0.00000000 0.00000000 0.00051776 -0.00029273
60 0.67600676 0.68289336 0.06969824 0.00000000 0.00000000
61 0.00000000 0.00000000 0.00000000 -1.75757597 -3.10873596
62 0.00000000 0.00000000 0.00000000 1.39026898 -0.78601187
63 0.19008133 0.21461716 -1.55267972 0.00000000 0.00000000
64 0.00000000 0.00000000 0.00000000 -0.78601187 -1.39026898
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
66 0.00000000 0.00000000 0.00000000 -0.78596154 -1.39017997
67 0.00000000 0.00000000 0.00000000 3.10873596 -1.75757597
68 0.19008133 0.21461716 -1.55267972 0.00000000 0.00000000
69 0.00000000 0.00000000 0.00000000 1.39017997 -0.78596154
70 0.42646254 0.47798095 -3.47066460 0.00000000 0.00000000
66 67 68 69 70
1 0.00000000 0.00000000 -1.46480004 -54.02430687 54.36593165
2 0.00000000 0.00000000 0.28004413 26.19470323 -26.32638984
3 0.00000000 0.00000000 1.08166106 31.82118651 -32.11978577
4 0.00000000 0.00000000 0.31803897 15.23138825 -15.20964250
5 -0.45595058 -0.85343349 0.00000000 0.00000000 0.00000000
6 0.85343349 -0.45595058 0.00000000 0.00000000 0.00000000
7 0.00000000 0.00000000 -1.05346760 0.01677540 0.07308029
8 3.02171030 5.65593919 0.00000000 0.00000000 0.00000000
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25 0.00000000 0.00000000 -0.12178840 -3.25314313 3.30875236
26 -1.69368784 -3.17018988 0.00000000 0.00000000 0.00000000
27 1.41775201 -0.75744023 0.00000000 0.00000000 0.00000000
28 0.00000000 0.00000000 -1.65573884 0.00870538 0.05121061
29 -0.75744023 -1.41775201 0.00000000 0.00000000 0.00000000
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
31 -0.75748850 -1.41784236 0.00000000 0.00000000 0.00000000
32 3.17018988 -1.69368784 0.00000000 0.00000000 0.00000000
33 0.00000000 0.00000000 -1.65573884 0.00870538 0.05121061
34 1.41784236 -0.75748850 0.00000000 0.00000000 0.00000000
35 0.00000000 0.00000000 -3.70476658 0.02133721 0.11716459
36 0.00000000 0.00000000 1.46479308 -54.02435303 -54.36588580
37 0.00000000 0.00000000 -0.28004259 26.19472558 26.32636760
38 0.00000000 0.00000000 -1.08165658 31.82121378 32.11975876
39 0.00000000 0.00000000 -0.31803704 15.23140116 15.20962957
40 0.45593665 0.85340741 0.00000000 0.00000000 0.00000000
41 -0.85340741 0.45593665 0.00000000 0.00000000 0.00000000
42 0.00000000 0.00000000 -1.05346471 -0.01677535 0.07308030
43 -3.02161721 -5.65576495 0.00000000 0.00000000 0.00000000
44 5.65576495 -3.02161721 0.00000000 0.00000000 0.00000000
45 0.00000000 0.00000000 6.67802401 0.05993725 -0.27094010
46 0.22463348 0.42046166 0.00000000 0.00000000 0.00000000
47 -0.42046166 0.22463348 0.00000000 0.00000000 0.00000000
48 0.00000000 0.00000000 -0.53480689 -0.03637148 0.07688871
49 0.00000000 0.00000000 -0.06093131 -3.50112427 -3.52201901
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51 0.00035262 0.00066003 0.00000000 0.00000000 0.00000000
52 0.00000000 0.00000000 -0.06093131 -3.50112427 -3.52201901
53 -0.00066003 0.00035262 0.00000000 0.00000000 0.00000000
54 0.00000000 0.00000000 -0.07744554 -3.50786458 -3.51225872
55 0.00000000 0.00000000 0.10766871 -3.26635070 -3.29055586
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 -0.00028281 -0.00052936 0.00000000 0.00000000 0.00000000
58 0.00000000 0.00000000 0.10766871 -3.26635070 -3.29055586
59 0.00052936 -0.00028281 0.00000000 0.00000000 0.00000000
60 0.00000000 0.00000000 0.12178798 -3.25314594 -3.30874960
61 1.69363557 3.17009204 0.00000000 0.00000000 0.00000000
62 -1.41770826 0.75741685 0.00000000 0.00000000 0.00000000
63 0.00000000 0.00000000 -1.65573380 -0.00870534 0.05121061
64 0.75741685 1.41770826 0.00000000 0.00000000 0.00000000
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
66 0.75746512 1.41779861 0.00000000 0.00000000 0.00000000
67 -3.17009204 1.69363557 0.00000000 0.00000000 0.00000000
68 0.00000000 0.00000000 -1.65573380 -0.00870534 0.05121061
69 -1.41779861 0.75746512 0.00000000 0.00000000 0.00000000
70 0.00000000 0.00000000 -3.70475531 -0.02133712 0.11716460
---------------------------------------
UHF spin-up orbital energies
---------------------------------------
1
1 -0.50532982
2 -0.49463401
3 0.22333615
4 0.26300072
5 0.44515813
6 0.47353045
7 0.47353045
8 0.48320344
9 0.48320344
10 0.54590822
11 1.12673179
12 1.13009662
13 1.76830914
14 1.81779284
15 1.81779284
16 1.83348685
17 1.83348685
18 1.91679061
19 2.06810981
20 2.06810981
21 2.06823218
22 2.06823218
23 2.06824116
24 2.06824116
25 2.06836739
26 2.06836739
27 2.06990945
28 2.07852858
29 3.04893842
30 3.06820652
31 4.37672695
32 4.42304497
33 4.42304497
34 4.43895480
35 4.43895480
36 4.52695028
37 6.05516422
38 6.05516422
39 6.05516601
40 6.05516601
41 6.05517208
42 6.05517208
43 6.05517233
44 6.05517233
45 6.05518199
46 6.05518199
47 6.05518215
48 6.05518215
49 6.05523177
50 6.05532211
51 8.12101749
52 8.12101749
53 8.12107760
54 8.12107760
55 8.12108172
56 8.12108172
57 8.12112678
58 8.12112678
59 8.12180827
60 8.12396249
61 9.63586694
62 9.64572405
63 9.67370126
64 9.69651717
65 9.69651717
66 9.70436910
67 9.70436910
68 9.74870688
69 22.32360960
70 22.54343856
---------------------------------------
UHF spin-down orbital energies
---------------------------------------
1
1 0.03160838
2 0.06410082
3 0.34769876
4 0.36214139
5 0.51022562
6 0.53964310
7 0.53964310
8 0.54980294
9 0.54980294
10 0.61568017
11 1.22234011
12 1.22414121
13 1.83900396
14 1.88694992
15 1.88694992
16 1.90221614
17 1.90221614
18 1.98257524
19 2.11294921
20 2.11294921
21 2.11304795
22 2.11304795
23 2.11305560
24 2.11305560
25 2.11315725
26 2.11315725
27 2.11484435
28 2.12381363
29 3.12483187
30 3.14373946
31 4.42589545
32 4.47141327
33 4.47141327
34 4.48705518
35 4.48705518
36 4.57366217
37 6.08689194
38 6.08689194
39 6.08689211
40 6.08689211
41 6.08689942
42 6.08689942
43 6.08689960
44 6.08689960
45 6.08691049
46 6.08691049
47 6.08691066
48 6.08691066
49 6.08696024
50 6.08704524
51 8.16520150
52 8.16520150
53 8.16525874
54 8.16525874
55 8.16526250
56 8.16526250
57 8.16530468
58 8.16530468
59 8.16599525
60 8.16811430
61 9.69776853
62 9.70729738
63 9.71720751
64 9.73964308
65 9.73964308
66 9.74740766
67 9.74740766
68 9.79157607
69 22.33561744
70 22.55549581
Total CPU time for UHF = 1.280 seconds
AO to MO transformation... Please be patient
Total CPU time for AO to MO transformation = 15.358 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 | 0.736061 | 20.029237 |
| 2 | 0.742866 | 20.214402 |
| 3 | 0.790580 | 21.512789 |
| 4 | 0.797033 | 21.688365 |
| 5 | 0.961739 | 26.170243 |
| 6 | 0.975085 | 26.533409 |
| 7 | 0.976699 | 26.577331 |
| 8 | 0.976699 | 26.577331 |
| 9 | 0.978371 | 26.622830 |
| 10 | 0.978371 | 26.622830 |
| 11 | 1.040871 | 28.323555 |
| 12 | 1.040871 | 28.323555 |
| 13 | 1.044688 | 28.427407 |
| 14 | 1.044688 | 28.427407 |
| 15 | 1.085344 | 29.533725 |
| 16 | 1.088490 | 29.619330 |
| 17 | 1.628249 | 44.306921 |
| 18 | 1.628496 | 44.313638 |
| 19 | 1.705377 | 46.405673 |
| 20 | 1.705684 | 46.414027 |
-------------------------------------------------------------
*** 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| -13.750725 0.860108| 0.018920 -0.697138| 0.964666 0.983963| -13.732473 0.174150|
| 2| -13.459677 1.744272| 0.009026 -0.823551| 0.964363 0.980850| -13.450973 0.936493|
| 3| 6.077286 9.461365| -0.158977 -1.060236| 0.993856 0.967682| 5.919286 8.435394|
| 4| 7.156614 9.854369| -0.135384 -0.905102| 0.994942 0.971755| 7.021915 8.974831|
| 5| 12.113370 13.883946| -0.263234 -0.547481| 0.991320 0.979010| 11.852420 13.347957|
| 6| 12.885420 14.684437| -0.281571 -0.562132| 0.990875 0.979014| 12.606418 14.134102|
| 7| 12.885420 14.684437| -0.281571 -0.562132| 0.990875 0.979014| 12.606418 14.134102|
| 8| 13.148635 14.960900| -0.289378 -0.574833| 0.990618 0.978361| 12.861972 14.398506|
| 9| 13.148635 14.960900| -0.289378 -0.574833| 0.990618 0.978361| 12.861972 14.398506|
| 10| 14.854919 16.753511| -0.343114 -0.684483| 0.988676 0.969053| 14.515691 16.090210|
| 11| 30.659934 33.261569| -0.563440 -0.479841| 0.814365 0.598427| 30.201088 32.974419|
| 12| 30.751495 33.310579| -0.566487 -0.462143| 0.829224 0.630160| 30.281751 33.019355|
| 13| 48.118143 50.041847| -0.733817 -0.881094| 0.943729 0.925649| 47.425619 49.226263|
| 14| 49.464663 51.346523| -0.831524 -1.020656| 0.949120 0.933246| 48.675447 50.393999|
| 15| 49.464663 51.346523| -0.831524 -1.020656| 0.949120 0.933246| 48.675447 50.393999|
| 16| 49.891719 51.761938| -0.856738 -1.053937| 0.947290 0.931587| 49.080139 50.780104|
| 17| 49.891719 51.761938| -0.856738 -1.053937| 0.947290 0.931587| 49.080139 50.780104|
| 18| 52.158529 53.948620| -1.029896 -1.176552| 0.812232 0.754664| 51.322014 53.060719|
| 19| 56.276134 57.496277| -0.559677 -0.653369| 0.946374 0.946562| 55.746471 56.877822|
| 20| 56.276134 57.496277| -0.559677 -0.653369| 0.946374 0.946562| 55.746471 56.877822|
| 21| 56.279464 57.498963| -0.558133 -0.658136| 0.955754 0.950991| 55.746026 56.873082|
| 22| 56.279464 57.498963| -0.558133 -0.658136| 0.955754 0.950991| 55.746026 56.873082|
| 23| 56.279709 57.499172| -0.557273 -0.657202| 0.955698 0.950928| 55.747124 56.874220|
| 24| 56.279709 57.499172| -0.557273 -0.657202| 0.955698 0.950928| 55.747124 56.874220|
| 25| 56.283143 57.501938| -0.550222 -0.645053| 0.948221 0.946744| 55.761411 56.891237|
| 26| 56.283143 57.501938| -0.550222 -0.645053| 0.948221 0.946744| 55.761411 56.891237|
| 27| 56.325105 57.547846| -0.596234 -0.661452| 0.822482 0.934522| 55.834714 56.929705|
| 28| 56.559643 57.791912| -0.583438 -0.696009| 0.880353 0.930496| 56.046012 57.144279|
| 29| 82.965840 85.031006| 0.745667 0.513828| 0.569065 0.629111| 83.390173 85.354261|
| 30| 83.490152 85.545508| 0.568438 0.340871| 0.642691 0.669740| 83.855482 85.773803|
| 31| 119.096806 120.434750| -0.562993 -0.591957| 0.837746 0.864767| 118.625161 119.922845|
| 32| 120.357184 121.673353| -0.696236 -0.741277| 0.790894 0.836178| 119.806536 121.053513|
| 33| 120.357184 121.673353| -0.696236 -0.741277| 0.790894 0.836178| 119.806536 121.053513|
| 34| 120.790113 122.098991| -0.668303 -0.776414| 0.724371 0.829841| 120.306013 121.454690|
| 35| 120.790113 122.098991| -0.668303 -0.776414| 0.724371 0.829841| 120.306013 121.454690|
| 36| 123.184592 124.455687| -0.798387 -0.850136| 0.807174 0.890257| 122.540155 123.698847|
| 37| 164.769411 165.632766| -0.761443 -0.799880| 0.959702 0.957803| 164.038653 164.866639|
| 38| 164.769411 165.632766| -0.761443 -0.799880| 0.959702 0.957803| 164.038653 164.866639|
| 39| 164.769460 165.632771| -0.761550 -0.799882| 0.959711 0.957805| 164.038592 164.866640|
| 40| 164.769460 165.632771| -0.761550 -0.799882| 0.959711 0.957805| 164.038592 164.866640|
| 41| 164.769625 165.632970| -0.762022 -0.800443| 0.960050 0.957927| 164.038045 164.866204|
| 42| 164.769625 165.632970| -0.762022 -0.800443| 0.960050 0.957927| 164.038045 164.866204|
| 43| 164.769632 165.632975| -0.762026 -0.800442| 0.960050 0.957927| 164.038049 164.866209|
| 44| 164.769632 165.632975| -0.762026 -0.800442| 0.960050 0.957927| 164.038049 164.866209|
| 45| 164.769894 165.633271| -0.762325 -0.800774| 0.960091 0.957969| 164.037993 164.866154|
| 46| 164.769894 165.633271| -0.762325 -0.800774| 0.960091 0.957969| 164.037993 164.866154|
| 47| 164.769899 165.633276| -0.762324 -0.800773| 0.960091 0.957969| 164.037998 164.866159|
| 48| 164.769899 165.633276| -0.762324 -0.800773| 0.960091 0.957969| 164.037998 164.866159|
| 49| 164.771249 165.634625| -0.760975 -0.799556| 0.959841 0.957695| 164.040834 164.868894|
| 50| 164.773707 165.636938| -0.761297 -0.799792| 0.959672 0.957672| 164.043112 164.871000|
| 51| 220.984142 222.186450| -2.224895 -2.319628| 0.865157 0.858036| 219.059259 220.196125|
| 52| 220.984142 222.186450| -2.224895 -2.319628| 0.865157 0.858036| 219.059259 220.196125|
| 53| 220.985778 222.188008| -2.232492 -2.327279| 0.866369 0.859646| 219.051616 220.187372|
| 54| 220.985778 222.188008| -2.232492 -2.327279| 0.866369 0.859646| 219.051616 220.187372|
| 55| 220.985890 222.188110| -2.232477 -2.327263| 0.866367 0.859643| 219.051745 220.187493|
| 56| 220.985890 222.188110| -2.232477 -2.327263| 0.866367 0.859643| 219.051745 220.187493|
| 57| 220.987116 222.189258| -2.225220 -2.320006| 0.865205 0.858151| 219.061845 220.198343|
| 58| 220.987116 222.189258| -2.225220 -2.320006| 0.865205 0.858151| 219.061845 220.198343|
| 59| 221.005660 222.208049| -2.230306 -2.323066| 0.847464 0.853237| 219.115555 220.225923|
| 60| 221.064279 222.265711| -2.230765 -2.327118| 0.861344 0.856392| 219.142823 220.272786|
| 61| 262.205295 263.889723| -2.731316 -2.872389| 0.869607 0.875682| 259.830124 261.374422|
| 62| 262.473520 264.149016| -2.754547 -2.895254| 0.877995 0.878907| 260.055043 261.604357|
| 63| 263.234819 264.418684| -1.638018 -1.714736| 0.931864 0.926532| 261.708410 262.829927|
| 64| 263.855672 265.029188| -1.696120 -1.763789| 0.929545 0.926346| 262.279051 263.395309|
| 65| 263.855672 265.029188| -1.696120 -1.763789| 0.929545 0.926346| 262.279051 263.395309|
| 66| 264.069334 265.240473| -1.711030 -1.779193| 0.928691 0.925432| 262.480316 263.593950|
| 67| 264.069334 265.240473| -1.711030 -1.779193| 0.928691 0.925432| 262.480316 263.593950|
| 68| 265.275826 266.442356| -1.796138 -1.875439| 0.912398 0.908197| 263.637033 264.739087|
| 69| 607.456358 607.783108| -0.889881 -0.893248| 0.970333 0.970105| 606.592877 606.916564|
| 70| 613.438209 613.766303| -1.133611 -1.139071| 0.951266 0.950804| 612.359843 612.683270|
--------------------------------------------------------------------------------------------------------------------------------
UG0W0 HOMO energy: 0.000000 eV
UG0W0 LUMO energy: 0.174150 eV
UG0W0 HOMO-LUMO gap : 0.174150 eV
--------------------------------------------------------------------------------------------------------------------------------
RPA@UG0W0 total energy : -1.028080 au
RPA@UG0W0 correlation energy: -0.028300 au
GM@UG0W0 total energy : -1.053945 au
GM@UG0W0 correlation energy: -0.054165 au
--------------------------------------------------------------------------------------------------------------------------------
-------------------------------------------------------------
BSE@UGW calculation: spin-flip manifold
-------------------------------------------------------------
| State | Excitation energy (au) | Excitation energy (eV) |
-------------------------------------------------------------
| 1 | 0.023782 | 0.647128 |
| 2 | 0.024057 | 0.654631 |
| 3 | 0.363921 | 9.902787 |
| 4 | 0.364029 | 9.905725 |
| 5 | 0.457378 | 12.445884 |
| 6 | 0.457946 | 12.461340 |
| 7 | 0.579979 | 15.782036 |
| 8 | 0.582561 | 15.852284 |
| 9 | 0.598309 | 16.280807 |
| 10 | 0.598309 | 16.280807 |
| 11 | 0.598637 | 16.289740 |
| 12 | 0.598637 | 16.289740 |
| 13 | 0.706153 | 19.215396 |
| 14 | 0.706807 | 19.233187 |
| 15 | 0.878427 | 23.903214 |
| 16 | 0.878427 | 23.903214 |
| 17 | 0.878816 | 23.913795 |
| 18 | 0.878816 | 23.913795 |
| 19 | 0.882064 | 24.002193 |
| 20 | 0.885432 | 24.093825 |
-------------------------------------------------------------
-------------------------------------------------------------
Excitation n. 1: 0.647128 eV f = 0.0000 <S**2> = 0.0032
-------------------------------------------------------------
1A -> 2B = -0.626837
1A -> 4B = -0.260727
2A -> 1B = 0.660587
2A -> 3B = -0.306118
-------------------------------------------------------------
Excitation n. 2: 0.654631 eV f = 0.0000 <S**2> = 1.9969
-------------------------------------------------------------
1A -> 1B = -0.638282
1A -> 3B = 0.298437
2A -> 2B = 0.650215
2A -> 4B = 0.267517
-------------------------------------------------------------
Excitation n. 3: 9.902787 eV f = 0.0000 <S**2> = 0.2887
-------------------------------------------------------------
1A -> 2B = 0.628891
1A -> 4B = 0.134777
2A -> 1B = 0.737971
2A -> 3B = 0.183382
-------------------------------------------------------------
Excitation n. 4: 9.905725 eV f = 0.0000 <S**2> = 0.2732
-------------------------------------------------------------
1A -> 1B = 0.753630
1A -> 3B = 0.149986
2A -> 2B = 0.622859
2A -> 4B = 0.111693
-------------------------------------------------------------
Excitation n. 5: 12.445884 eV f = 0.0000 <S**2> = 0.9552
-------------------------------------------------------------
1A -> 1B = 0.141123
1A -> 3B = 0.640542
1A -> 5B = -0.117902
2A -> 2B = -0.425602
2A -> 4B = 0.596403
-------------------------------------------------------------
Excitation n. 6: 12.461340 eV f = 0.0000 <S**2> = 0.9270
-------------------------------------------------------------
1A -> 2B = -0.452175
1A -> 4B = 0.552530
2A -> 1B = 0.121588
2A -> 3B = 0.665782
2A -> 5B = -0.114860
-------------------------------------------------------------
Excitation n. 7: 15.782036 eV f = 0.0000 <S**2> = 0.9174
-------------------------------------------------------------
1A -> 4B = 0.418406
1A -> 10B = -0.472203
2A -> 3B = -0.395825
2A -> 5B = -0.658721
-------------------------------------------------------------
Excitation n. 8: 15.852284 eV f = 0.0000 <S**2> = 0.9088
-------------------------------------------------------------
1A -> 3B = 0.428015
1A -> 5B = 0.630260
2A -> 4B = -0.407940
2A -> 10B = 0.490261
-------------------------------------------------------------
Excitation n. 9: 16.280807 eV f = 0.0000 <S**2> = 1.0000
-------------------------------------------------------------
1A -> 8B = 0.299960
1A -> 9B = -0.609627
2A -> 6B = -0.642466
2A -> 7B = 0.346685
-------------------------------------------------------------
Excitation n. 10: 16.280807 eV f = 0.0000 <S**2> = 1.0000
-------------------------------------------------------------
1A -> 8B = -0.609627
1A -> 9B = -0.299960
2A -> 6B = -0.346685
2A -> 7B = -0.642466
-------------------------------------------------------------
Excitation n. 11: 16.289740 eV f = 0.0000 <S**2> = 1.0000
-------------------------------------------------------------
1A -> 6B = -0.699731
2A -> 9B = -0.707780
-------------------------------------------------------------
Excitation n. 12: 16.289740 eV f = 0.0000 <S**2> = 1.0000
-------------------------------------------------------------
1A -> 7B = -0.699731
2A -> 8B = -0.707780
-------------------------------------------------------------
Excitation n. 13: 19.215396 eV f = 0.0000 <S**2> = 0.8821
-------------------------------------------------------------
1A -> 3B = -0.522230
1A -> 5B = 0.486208
2A -> 4B = 0.615345
2A -> 10B = 0.328841
-------------------------------------------------------------
Excitation n. 14: 19.233187 eV f = 0.0000 <S**2> = 0.8816
-------------------------------------------------------------
1A -> 4B = 0.647375
1A -> 10B = 0.298903
2A -> 3B = -0.499733
2A -> 5B = 0.487495
-------------------------------------------------------------
Excitation n. 15: 23.903214 eV f = 0.0000 <S**2> = 1.0000
-------------------------------------------------------------
1A -> 7B = -0.707906
2A -> 8B = 0.698549
-------------------------------------------------------------
Excitation n. 16: 23.903214 eV f = 0.0000 <S**2> = 1.0000
-------------------------------------------------------------
1A -> 6B = -0.707906
2A -> 9B = 0.698549
-------------------------------------------------------------
Excitation n. 17: 23.913795 eV f = 0.0000 <S**2> = 1.0000
-------------------------------------------------------------
1A -> 9B = 0.731556
2A -> 6B = -0.681430
-------------------------------------------------------------
Excitation n. 18: 23.913795 eV f = 0.0000 <S**2> = 1.0000
-------------------------------------------------------------
1A -> 8B = 0.731556
2A -> 7B = -0.681430
-------------------------------------------------------------
Excitation n. 19: 24.002193 eV f = 0.0000 <S**2> = 0.9964
-------------------------------------------------------------
1A -> 3B = -0.105850
1A -> 5B = -0.583710
2A -> 10B = 0.799509
-------------------------------------------------------------
Excitation n. 20: 24.093825 eV f = 0.0000 <S**2> = 0.9957
-------------------------------------------------------------
1A -> 10B = -0.821466
2A -> 3B = 0.109578
2A -> 5B = 0.551906
Thomas-Reiche-Kuhn sum rule = 0.000000
-------------------------------------------------------------------------------
Tr@BSE@UG0W0 correlation energy (spin-conserved) = 0.0000000000
Tr@BSE@UG0W0 correlation energy (spin-flip) = 0.0000000000
Tr@BSE@UG0W0 correlation energy = 0.0000000000
Tr@BSE@UG0W0 total energy = -0.9997803831
-------------------------------------------------------------------------------
Total CPU time for G0W0 = 0.503 seconds
Total CPU time for QuAcK = 18.024 seconds
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