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sfBSE/output/H2/SF-BSE/h2_sf_bse_67.out

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H2 output
2021-01-19 14:09:55 +01:00
206 significant shell pairs computed in 0.000116 seconds
0
Computed Electron repulsion integrals Integrals in parallel in 2.852239 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 7.1809592767
------------------
Nuclear repulsion energy = 0.1392571607
------------------
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 = 0.788 seconds
Lowdin orthogonalization
************************************************
* Unrestricted Hartree-Fock calculation *
************************************************
----------------------------------------------------------
| # | E(UHF) | Ex(UHF) | Conv |
----------------------------------------------------------
| 1 | -0.9934854781 | -0.6218485982 | 1.000000 |
| 2 | -0.9991834018 | -0.6247298844 | 0.010560 |
| 3 | -0.9997529386 | -0.6250827624 | 0.004292 |
| 4 | -0.9998286532 | -0.6251812926 | 0.001716 |
| 5 | -0.9998397721 | -0.6252181913 | 0.000680 |
| 6 | -0.9998414536 | -0.6252328039 | 0.000269 |
| 7 | -0.9998417102 | -0.6252386306 | 0.000106 |
| 8 | -0.9998417495 | -0.6252409508 | 0.000042 |
| 9 | -0.9998417556 | -0.6252418728 | 0.000016 |
| 10 | -0.9998417565 | -0.6252422386 | 0.000006 |
| 11 | -0.9998417566 | -0.6252423836 | 0.000003 |
| 12 | -0.9998417567 | -0.6252424409 | 0.000001 |
| 13 | -0.9998417567 | -0.6252424637 | 0.000000 |
| 14 | -0.9998417567 | -0.6252424726 | 0.000000 |
| 15 | -0.9998417567 | -0.6252424762 | 0.000000 |
----------------------------------------------------------
-------------------------------------------------
Summary
-------------------------------------------------
One-electron energy: -1.2782750571 au
One-electron a energy: -1.2782750571 au
One-electron b energy: 0.0000000000 au
Kinetic energy: 1.0004279921 au
Kinetic a energy: 1.0004279921 au
Kinetic b energy: 0.0000000000 au
Potential energy: -2.2787030492 au
Potential a energy: -2.2787030492 au
Potential b energy: 0.0000000000 au
-------------------------------------------------
Two-electron energy: 0.1391761397 au
Two-electron aa energy: 0.1391761397 au
Two-electron ab energy: 0.0000000000 au
Two-electron bb energy: 0.0000000000 au
Hartree energy: 0.7644186159 au
Hartree aa energy: 0.7644186159 au
Hartree ab energy: 0.0000000000 au
Hartree bb energy: 0.0000000000 au
Exchange energy: -0.6252424762 au
Exchange a energy: -0.6252424762 au
Exchange b energy: 0.0000000000 au
-------------------------------------------------
Electronic energy: -1.1390989174 au
Nuclear repulsion: 0.1392571607 au
UHF energy: -0.9998417567 au
-------------------------------------------------
UHF HOMO a energy: -13.507247 eV
UHF LUMO a energy: 5.949538 eV
UHF HOMOa-LUMOa gap: 19.456786 eV
-------------------------------------------------
UHF HOMO b energy: 0.000000 eV
UHF LUMO b energy: 0.903845 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 -0.70995324 -0.71989036 0.00524707 0.09115324 0.04494592
2 0.00350400 0.00348095 0.14896833 0.18649721 -0.01234591
3 0.00642426 0.00444718 -1.65841443 -1.96444921 0.19880132
4 0.00268281 0.00112178 1.27608909 1.52923219 -0.23881600
5 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
6 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
7 -0.00003700 0.00006830 0.06094432 -0.08345663 0.54393451
8 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
9 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
10 -0.00002233 -0.00008801 -0.21974283 0.30090888 -1.96494069
11 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
12 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
13 -0.00043534 0.00051715 0.11368120 -0.16136576 1.06666550
14 -0.00051621 -0.00050346 0.01580448 0.01757008 -0.00127485
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
16 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
17 -0.00051621 -0.00050346 0.01580448 0.01757008 -0.00127485
18 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
19 -0.00053347 -0.00048681 0.01512917 0.01838186 -0.00182957
20 -0.00079454 -0.00055916 0.17456667 0.20989064 -0.01627495
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
22 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
23 -0.00079454 -0.00055916 0.17456667 0.20989064 -0.01627495
24 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
25 -0.00079107 -0.00055783 0.17815166 0.20547620 -0.01416152
26 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
27 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
28 -0.00001383 0.00003376 0.03979950 -0.05438033 0.35504754
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 -0.00001383 0.00003376 0.03979950 -0.05438033 0.35504754
34 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
35 -0.00002938 0.00007387 0.08913101 -0.12175651 0.79404401
36 -0.70995236 0.71989143 0.00524723 -0.09115335 0.04494602
37 0.00350398 -0.00348095 0.14896832 -0.18649721 -0.01234600
38 0.00642420 -0.00444707 -1.65841437 1.96444924 0.19880220
39 0.00268301 -0.00112203 1.27608906 -1.52923218 -0.23881683
40 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
41 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
42 0.00003697 0.00006834 -0.06094433 -0.08345652 -0.54393393
43 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
44 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
45 0.00002241 -0.00008814 0.21974287 0.30090847 1.96493859
46 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
47 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
48 0.00043525 0.00051725 -0.11368121 -0.16136555 -1.06666417
49 -0.00051621 0.00050346 0.01580447 -0.01757008 -0.00127486
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
51 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
52 -0.00051621 0.00050346 0.01580447 -0.01757008 -0.00127486
53 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
54 -0.00053347 0.00048681 0.01512917 -0.01838186 -0.00182958
55 -0.00079454 0.00055915 0.17456666 -0.20989065 -0.01627504
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
58 -0.00079454 0.00055915 0.17456666 -0.20989065 -0.01627504
59 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
60 -0.00079107 0.00055782 0.17815165 -0.20547620 -0.01416160
61 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
62 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
63 0.00001382 0.00003378 -0.03979950 -0.05438025 -0.35504716
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 0.00001382 0.00003378 -0.03979950 -0.05438025 -0.35504716
69 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
70 0.00002935 0.00007393 -0.08913103 -0.12175634 -0.79404316
6 7 8 9 10
1 0.00000000 0.00000000 0.00000000 0.00000000 0.09245525
2 0.00000000 0.00000000 0.00000000 0.00000000 -0.01952878
3 0.00000000 0.00000000 0.00000000 0.00000000 0.24940191
4 0.00000000 0.00000000 0.00000000 0.00000000 -0.37481082
5 -0.02139873 0.52000810 0.06961409 -0.50865263 0.00000000
6 0.52000810 0.02139873 0.50865263 0.06961409 0.00000000
7 0.00000000 0.00000000 0.00000000 0.00000000 -0.46456646
8 0.07725087 -1.87726454 -0.25127062 1.83597121 0.00000000
9 -1.87726454 -0.07725087 -1.83597121 -0.25127062 0.00000000
10 0.00000000 0.00000000 0.00000000 0.00000000 1.67471534
11 -0.04360674 1.05968243 0.14335574 -1.04746435 0.00000000
12 1.05968243 0.04360674 1.04746435 0.14335574 0.00000000
13 0.00000000 0.00000000 0.00000000 0.00000000 -1.02574997
14 0.00000000 0.00000000 0.00000000 0.00000000 -0.00045529
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
16 0.00000254 -0.00006175 0.00000787 -0.00005747 0.00000000
17 0.00000000 0.00000000 0.00000000 0.00000000 -0.00045529
18 -0.00006175 -0.00000254 0.00005747 0.00000787 0.00000000
19 0.00000000 0.00000000 0.00000000 0.00000000 -0.00175055
20 0.00000000 0.00000000 0.00000000 0.00000000 -0.01676012
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
22 -0.00001064 0.00025857 -0.00003250 0.00023747 0.00000000
23 0.00000000 0.00000000 0.00000000 0.00000000 -0.01676012
24 0.00025857 0.00001064 -0.00023747 -0.00003250 0.00000000
25 0.00000000 0.00000000 0.00000000 0.00000000 -0.01094081
26 -0.03115264 0.75703667 0.10126958 -0.73995133 0.00000000
27 0.33855709 0.01393188 0.33091630 0.04528913 0.00000000
28 0.00000000 0.00000000 0.00000000 0.00000000 -0.30083910
29 -0.01393188 0.33855709 0.04528913 -0.33091630 0.00000000
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
31 -0.01393245 0.33857099 0.04528735 -0.33090327 0.00000000
32 0.75703667 0.03115264 0.73995133 0.10126958 0.00000000
33 0.00000000 0.00000000 0.00000000 0.00000000 -0.30083910
34 0.33857099 0.01393245 0.33090327 0.04528735 0.00000000
35 0.00000000 0.00000000 0.00000000 0.00000000 -0.67241843
36 0.00000000 0.00000000 0.00000000 0.00000000 -0.09245513
37 0.00000000 0.00000000 0.00000000 0.00000000 0.01952875
38 0.00000000 0.00000000 0.00000000 0.00000000 -0.24940156
39 0.00000000 0.00000000 0.00000000 0.00000000 0.37481049
40 -0.02139835 0.51999888 -0.06961536 0.50866196 0.00000000
41 0.51999888 0.02139835 -0.50866196 -0.06961536 0.00000000
42 0.00000000 0.00000000 0.00000000 0.00000000 -0.46456723
43 0.07724950 -1.87723127 0.25127522 -1.83600488 0.00000000
44 -1.87723127 -0.07724950 1.83600488 0.25127522 0.00000000
45 0.00000000 0.00000000 0.00000000 0.00000000 1.67471811
46 -0.04360596 1.05966341 -0.14335834 1.04748332 0.00000000
47 1.05966341 0.04360596 -1.04748332 -0.14335834 0.00000000
48 0.00000000 0.00000000 0.00000000 0.00000000 -1.02575143
49 0.00000000 0.00000000 0.00000000 0.00000000 0.00045529
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
51 -0.00000254 0.00006175 0.00000787 -0.00005747 0.00000000
52 0.00000000 0.00000000 0.00000000 0.00000000 0.00045529
53 0.00006175 0.00000254 0.00005747 0.00000787 0.00000000
54 0.00000000 0.00000000 0.00000000 0.00000000 0.00175054
55 0.00000000 0.00000000 0.00000000 0.00000000 0.01676009
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 0.00001064 -0.00025858 -0.00003250 0.00023746 0.00000000
58 0.00000000 0.00000000 0.00000000 0.00000000 0.01676009
59 -0.00025858 -0.00001064 -0.00023746 -0.00003250 0.00000000
60 0.00000000 0.00000000 0.00000000 0.00000000 0.01094079
61 -0.03115209 0.75702325 -0.10127143 0.73996491 0.00000000
62 0.33855109 0.01393164 -0.33092237 -0.04528996 0.00000000
63 0.00000000 0.00000000 0.00000000 0.00000000 -0.30083960
64 -0.01393164 0.33855109 -0.04528996 0.33092237 0.00000000
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
66 -0.01393221 0.33856499 -0.04528818 0.33090934 0.00000000
67 0.75702325 0.03115209 -0.73996491 -0.10127143 0.00000000
68 0.00000000 0.00000000 0.00000000 0.00000000 -0.30083960
69 0.33856499 0.01393221 -0.33090934 -0.04528818 0.00000000
70 0.00000000 0.00000000 0.00000000 0.00000000 -0.67241955
11 12 13 14 15
1 -2.05877817 -2.04115423 0.07085574 0.00000000 0.00000000
2 -0.94643518 -0.91378882 0.06767386 0.00000000 0.00000000
3 4.90491454 4.70826585 -0.27374441 0.00000000 0.00000000
4 -0.62417784 -0.42425408 0.09805519 0.00000000 0.00000000
5 0.00000000 0.00000000 0.00000000 -1.59090127 0.10479426
6 0.00000000 0.00000000 0.00000000 -0.10479426 -1.59090127
7 0.01657020 0.00444514 -1.59910387 0.00000000 0.00000000
8 0.00000000 0.00000000 0.00000000 6.03976283 -0.39784523
9 0.00000000 0.00000000 0.00000000 0.39784523 6.03976283
10 -0.06700215 -0.01215830 6.06037834 0.00000000 0.00000000
11 0.00000000 0.00000000 0.00000000 -1.15019396 0.07576443
12 0.00000000 0.00000000 0.00000000 -0.07576443 -1.15019396
13 -0.06960040 0.05839090 -1.13264494 0.00000000 0.00000000
14 -0.04180800 -0.04350432 0.00016290 0.00000000 0.00000000
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
16 0.00000000 0.00000000 0.00000000 0.00034617 -0.00002280
17 -0.04180800 -0.04350432 0.00016290 0.00000000 0.00000000
18 0.00000000 0.00000000 0.00000000 0.00002280 0.00034617
19 -0.04561373 -0.04069617 0.00275832 0.00000000 0.00000000
20 -0.70366342 -0.67248600 0.03577078 0.00000000 0.00000000
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
22 0.00000000 0.00000000 0.00000000 -0.00219218 0.00014440
23 -0.70366342 -0.67248600 0.03577078 0.00000000 0.00000000
24 0.00000000 0.00000000 0.00000000 -0.00014440 -0.00219218
25 -0.68270087 -0.68819760 0.01995617 0.00000000 0.00000000
26 0.00000000 0.00000000 0.00000000 -2.35145327 0.15489258
27 0.00000000 0.00000000 0.00000000 -0.06927007 -1.05160187
28 0.01206972 0.00245469 -1.05852843 0.00000000 0.00000000
29 0.00000000 0.00000000 0.00000000 -1.05160187 0.06927007
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
31 0.00000000 0.00000000 0.00000000 -1.05162513 0.06927160
32 0.00000000 0.00000000 0.00000000 -0.15489258 -2.35145327
33 0.01206972 0.00245469 -1.05852843 0.00000000 0.00000000
34 0.00000000 0.00000000 0.00000000 -0.06927160 -1.05162513
35 0.02758509 0.00505586 -2.36714518 0.00000000 0.00000000
36 2.05875045 -2.04118215 0.07085586 0.00000000 0.00000000
37 0.94642277 -0.91380166 0.06767398 0.00000000 0.00000000
38 -4.90485068 4.70833248 -0.27374492 0.00000000 0.00000000
39 0.62417208 -0.42426255 0.09805539 0.00000000 0.00000000
40 0.00000000 0.00000000 0.00000000 -1.59088314 0.10479307
41 0.00000000 0.00000000 0.00000000 -0.10479307 -1.59088314
42 0.01657010 -0.00444537 1.59910241 0.00000000 0.00000000
43 0.00000000 0.00000000 0.00000000 6.03969394 -0.39784069
44 0.00000000 0.00000000 0.00000000 0.39784069 6.03969394
45 -0.06700184 0.01215923 -6.06037276 0.00000000 0.00000000
46 0.00000000 0.00000000 0.00000000 -1.15018075 0.07576356
47 0.00000000 0.00000000 0.00000000 -0.07576356 -1.15018075
48 -0.06960124 -0.05838995 1.13264380 0.00000000 0.00000000
49 0.04180741 -0.04350489 0.00016290 0.00000000 0.00000000
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
51 0.00000000 0.00000000 0.00000000 -0.00034618 0.00002280
52 0.04180741 -0.04350489 0.00016290 0.00000000 0.00000000
53 0.00000000 0.00000000 0.00000000 -0.00002280 -0.00034618
54 0.04561318 -0.04069679 0.00275832 0.00000000 0.00000000
55 0.70365431 -0.67249557 0.03577085 0.00000000 0.00000000
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 0.00000000 0.00000000 0.00000000 0.00219218 -0.00014440
58 0.70365431 -0.67249557 0.03577085 0.00000000 0.00000000
59 0.00000000 0.00000000 0.00000000 0.00014440 0.00219218
60 0.68269155 -0.68820688 0.01995623 0.00000000 0.00000000
61 0.00000000 0.00000000 0.00000000 -2.35142649 0.15489082
62 0.00000000 0.00000000 0.00000000 -0.06926928 -1.05158989
63 0.01206966 -0.00245485 1.05852746 0.00000000 0.00000000
64 0.00000000 0.00000000 0.00000000 -1.05158989 0.06926928
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
66 0.00000000 0.00000000 0.00000000 -1.05161315 0.06927081
67 0.00000000 0.00000000 0.00000000 -0.15489082 -2.35142649
68 0.01206966 -0.00245485 1.05852746 0.00000000 0.00000000
69 0.00000000 0.00000000 0.00000000 -0.06927081 -1.05161315
70 0.02758496 -0.00505624 2.36714303 0.00000000 0.00000000
16 17 18 19 20
1 0.00000000 0.00000000 -0.07621239 0.00000000 0.00000000
2 0.00000000 0.00000000 -0.11981361 0.00000000 0.00000000
3 0.00000000 0.00000000 0.39802911 0.00000000 0.00000000
4 0.00000000 0.00000000 -0.18073160 0.00000000 0.00000000
5 1.39700981 0.76509074 0.00000000 0.00415354 -0.00092292
6 0.76509074 -1.39700981 0.00000000 -0.00092292 -0.00415354
7 0.00000000 0.00000000 -1.58571265 0.00000000 0.00000000
8 -5.30602848 -2.90591608 0.00000000 -0.01609525 0.00357638
9 -2.90591608 5.30602848 0.00000000 0.00357638 0.01609525
10 0.00000000 0.00000000 6.04013621 0.00000000 0.00000000
11 1.01565959 0.55623929 0.00000000 0.00360233 -0.00080044
12 0.55623929 -1.01565959 0.00000000 -0.00080044 -0.00360233
13 0.00000000 0.00000000 -1.20319871 0.00000000 0.00000000
14 0.00000000 0.00000000 0.00413559 0.00000000 0.00000000
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
16 0.00031979 0.00017514 0.00000000 0.10153904 -0.02256207
17 0.00000000 0.00000000 0.00413559 0.00000000 0.00000000
18 0.00017514 -0.00031979 0.00000000 -0.02256207 -0.10153904
19 0.00000000 0.00000000 -0.00768114 0.00000000 0.00000000
20 0.00000000 0.00000000 -0.06461687 0.00000000 0.00000000
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
22 -0.00205517 -0.00112554 0.00000000 -0.74538571 0.16562538
23 0.00000000 0.00000000 -0.06461687 0.00000000 0.00000000
24 -0.00112554 0.00205517 0.00000000 0.16562538 0.74538571
25 0.00000000 0.00000000 0.01407933 0.00000000 0.00000000
26 2.06408380 1.13042256 0.00000000 0.00603933 -0.00134194
27 0.50554034 -0.92308634 0.00000000 -0.00060014 -0.00270087
28 0.00000000 0.00000000 -1.04526364 0.00000000 0.00000000
29 0.92308634 0.50554034 0.00000000 0.00270087 -0.00060014
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
31 0.92306484 0.50552857 0.00000000 0.00269421 -0.00059866
32 1.13042256 -2.06408380 0.00000000 -0.00134194 -0.00603933
33 0.00000000 0.00000000 -1.04526364 0.00000000 0.00000000
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44 -2.02910443 -6.10851272 0.00000000 0.00000000 0.00000000
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48 0.00000000 0.00000000 -0.50772002 0.05662641 0.08432649
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51 0.00021921 -0.00007282 0.00000000 0.00000000 0.00000000
52 0.00000000 0.00000000 -0.09452560 3.50550764 -3.51625452
53 0.00007282 0.00021921 0.00000000 0.00000000 0.00000000
54 0.00000000 0.00000000 -0.10352316 3.51337386 -3.50643670
55 0.00000000 0.00000000 0.15394397 3.27337080 -3.27982409
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57 -0.00017499 0.00005813 0.00000000 0.00000000 0.00000000
58 0.00000000 0.00000000 0.15394397 3.27337080 -3.27982409
59 -0.00005813 -0.00017499 0.00000000 0.00000000 0.00000000
60 0.00000000 0.00000000 0.16171651 3.25962775 -3.29676401
61 3.42334642 -1.13715527 0.00000000 0.00000000 0.00000000
62 0.50855130 1.53096706 0.00000000 0.00000000 0.00000000
63 0.00000000 0.00000000 -1.62013435 0.04179660 0.07149704
64 1.53096706 -0.50855130 0.00000000 0.00000000 0.00000000
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
66 1.53099174 -0.50855949 0.00000000 0.00000000 0.00000000
67 1.13715527 3.42334643 0.00000000 0.00000000 0.00000000
68 0.00000000 0.00000000 -1.62013435 0.04179660 0.07149704
69 0.50855949 1.53099174 0.00000000 0.00000000 0.00000000
70 0.00000000 0.00000000 -3.62400781 0.09578148 0.16270196
-----------------------------------------
UHF spin-down orbital coefficients
-----------------------------------------
1 2 3 4 5
1 -0.49445122 0.53455744 -0.08025950 0.02503196 -0.03740172
2 -0.01500469 0.01361082 0.23636718 0.27303408 0.03609804
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4 -0.59972943 0.63606188 1.14459586 1.42106927 0.27334592
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14 -0.00640893 0.00612191 0.01693991 0.01890075 0.00216496
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16 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
17 -0.00640893 0.00612191 0.01693991 0.01890075 0.00216496
18 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
19 -0.00626749 0.00630435 0.01619572 0.01975849 0.00268502
20 -0.05597371 0.05545413 0.21097467 0.24819016 0.03076915
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23 -0.05597371 0.05545413 0.21097467 0.24819016 0.03076915
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25 -0.05678286 0.05445382 0.21464693 0.24381693 0.02884398
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28 -0.00682166 -0.00909445 0.05310919 -0.06586794 -0.38461765
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55 -0.05597358 -0.05545434 0.21097372 -0.24819102 0.03076924
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60 -0.05678272 -0.05445403 0.21464600 -0.24381780 0.02884404
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69 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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6 7 8 9 10
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8 -0.28564916 -2.04252829 0.42321132 -1.99200128 0.00000000
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34 -0.36597370 0.05118170 -0.35664770 -0.07577171 0.00000000
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53 -0.00006175 0.00000864 -0.00005599 -0.00001190 0.00000000
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69 -0.36596924 0.05118108 0.35665223 0.07577267 0.00000000
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11 12 13 14 15
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16 17 18 19 20
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69 -0.00000895 0.00016429 0.00000000 0.00000000 0.00000000
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56 57 58 59 60
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29 0.00000000 -0.00016884 -0.00009495 0.00000000 0.00000000
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32 0.00000000 0.00021232 -0.00037753 0.00000000 0.00000000
33 -0.00000207 0.00000000 0.00000000 -0.00053834 0.00419693
34 0.00000000 0.00009771 -0.00017374 0.00000000 0.00000000
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37 0.00000000 0.00000000 0.00000000 -0.06579471 -0.08455657
38 0.00000000 0.00000000 0.00000000 -0.04112248 -0.04656811
39 0.00000000 0.00000000 0.00000000 -0.05831119 -0.07897858
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41 0.00000000 -0.00029497 0.00052450 0.00000000 0.00000000
42 0.00000000 0.00000000 0.00000000 0.00279782 0.01190117
43 0.00000000 -0.00113960 -0.00064090 0.00000000 0.00000000
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45 0.00000000 0.00000000 0.00000000 -0.00450972 -0.02799167
46 0.00000000 0.00028745 0.00016166 0.00000000 0.00000000
47 0.00000000 -0.00016166 0.00028745 0.00000000 0.00000000
48 0.00000000 0.00000000 0.00000000 0.00102904 0.00751030
49 0.90340228 -0.00000000 0.00000000 0.43472225 -0.42984390
50 0.02908266 -0.00000000 0.00000000 0.00000000 0.00000000
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52 -0.90340228 0.00000000 -0.00000000 0.43472225 -0.42984390
53 -0.00000000 -0.42744298 0.76004943 0.00000000 0.00000000
54 0.00000000 0.00000000 0.00000000 -0.86269456 0.86810146
55 -0.43814439 0.00000000 -0.00000000 -0.21116014 0.20776671
56 -0.01410490 0.00000000 -0.00000000 0.00000000 0.00000000
57 -0.00000000 -0.36862033 -0.20730780 0.00000000 0.00000000
58 0.43814439 -0.00000000 0.00000000 -0.21116014 0.20776671
59 0.00000000 0.20730780 -0.36862033 0.00000000 0.00000000
60 0.00000000 0.00000000 0.00000000 0.41836915 -0.42227385
61 0.00000000 0.00037229 0.00020937 0.00000000 0.00000000
62 0.00000000 -0.00009363 0.00016649 0.00000000 0.00000000
63 0.00000339 0.00000000 0.00000000 0.00053992 0.00419675
64 0.00000000 0.00016649 0.00009363 0.00000000 0.00000000
65 0.00000011 0.00000000 0.00000000 0.00000000 0.00000000
66 0.00000000 0.00017148 0.00009644 0.00000000 0.00000000
67 0.00000000 -0.00020937 0.00037229 0.00000000 0.00000000
68 -0.00000339 0.00000000 0.00000000 0.00053992 0.00419675
69 0.00000000 -0.00009644 0.00017148 0.00000000 0.00000000
70 0.00000000 0.00000000 0.00000000 0.00102940 0.00967496
61 62 63 64 65
1 10.05008859 -10.17795636 -3.18229367 0.00000000 -0.00000000
2 -2.28298078 2.29831304 0.69144826 0.00000000 0.00000000
3 -6.59931277 6.72120377 2.15183743 0.00000000 0.00000000
4 -2.68975154 2.67863627 0.82204158 0.00000000 0.00000000
5 0.00000000 0.00000000 0.00000000 0.95143682 0.09935589
6 0.00000000 0.00000000 0.00000000 -0.09935589 0.95143682
7 0.25404834 0.21017115 0.89263898 0.00000000 0.00000000
8 0.00000000 0.00000000 0.00000000 -6.34021042 -0.66209046
9 0.00000000 0.00000000 0.00000000 0.66209046 -6.34021042
10 -1.81399977 -1.51169504 -6.00751668 0.00000000 0.00000000
11 0.00000000 0.00000000 0.00000000 0.46772083 0.04884278
12 0.00000000 0.00000000 0.00000000 -0.04884278 0.46772083
13 0.11323673 0.09067402 0.44028440 0.00000000 0.00000000
14 -0.40083214 0.40038930 0.13209637 0.00000000 0.00000000
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
16 0.00000000 0.00000000 0.00000000 0.00022784 0.00002379
17 -0.40083214 0.40038930 0.13209637 0.00000000 0.00000000
18 0.00000000 0.00000000 0.00000000 -0.00002379 0.00022784
19 -0.38933076 0.41278304 0.13071145 0.00000000 0.00000000
20 0.65175957 -0.65595068 -0.21638180 0.00000000 0.00000000
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
22 0.00000000 0.00000000 0.00000000 -0.00018094 -0.00001890
23 0.65175957 -0.65595068 -0.21638180 0.00000000 0.00000000
24 0.00000000 0.00000000 0.00000000 0.00001890 -0.00018094
25 0.64147001 -0.66715415 -0.21478374 0.00000000 0.00000000
26 0.00000000 0.00000000 0.00000000 3.55804542 0.37155674
27 0.00000000 0.00000000 0.00000000 -0.16616523 1.59120628
28 0.46340282 0.38720939 1.51040495 0.00000000 0.00000000
29 0.00000000 0.00000000 0.00000000 1.59120628 0.16616523
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
31 0.00000000 0.00000000 0.00000000 1.59118071 0.16616256
32 0.00000000 0.00000000 0.00000000 -0.37155674 3.55804542
33 0.46340282 0.38720939 1.51040495 0.00000000 0.00000000
34 0.00000000 0.00000000 0.00000000 -0.16616256 1.59118071
35 1.03437327 0.86380380 3.37775271 0.00000000 0.00000000
36 10.04833241 10.17967035 -3.18235207 0.00000000 0.00000000
37 -2.28258435 -2.29870255 0.69146119 0.00000000 0.00000000
38 -6.59815277 -6.72232893 2.15187650 0.00000000 0.00000000
39 -2.68928947 -2.67909514 0.82205670 0.00000000 0.00000000
40 0.00000000 0.00000000 0.00000000 0.95137412 0.09934934
41 0.00000000 0.00000000 0.00000000 -0.09934934 0.95137412
42 -0.25408252 0.21012326 -0.89263573 0.00000000 0.00000000
43 0.00000000 0.00000000 0.00000000 -6.33979413 -0.66204699
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46 0.00000000 0.00000000 0.00000000 0.46768997 0.04883956
47 0.00000000 0.00000000 0.00000000 -0.04883956 0.46768997
48 -0.11325134 0.09065248 -0.44028271 0.00000000 0.00000000
49 -0.40076303 -0.40045763 0.13209871 0.00000000 0.00000000
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
51 0.00000000 0.00000000 0.00000000 -0.00022786 -0.00002379
52 -0.40076303 -0.40045763 0.13209871 0.00000000 0.00000000
53 0.00000000 0.00000000 0.00000000 0.00002379 -0.00022786
54 -0.38925949 -0.41284941 0.13071389 0.00000000 0.00000000
55 0.65164633 0.65606177 -0.21638564 0.00000000 0.00000000
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 0.00000000 0.00000000 0.00000000 0.00018096 0.00001890
58 0.65164633 0.65606177 -0.21638564 0.00000000 0.00000000
59 0.00000000 0.00000000 0.00000000 -0.00001890 0.00018096
60 0.64135482 0.66726349 -0.21478767 0.00000000 0.00000000
61 0.00000000 0.00000000 0.00000000 3.55781199 0.37153236
62 0.00000000 0.00000000 0.00000000 -0.16615432 1.59110189
63 -0.46346627 0.38712261 -1.51040000 0.00000000 0.00000000
64 0.00000000 0.00000000 0.00000000 1.59110189 0.16615432
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
66 0.00000000 0.00000000 0.00000000 1.59107631 0.16615165
67 0.00000000 0.00000000 0.00000000 -0.37153236 3.55781199
68 -0.46346627 0.38712261 -1.51040000 0.00000000 0.00000000
69 0.00000000 0.00000000 0.00000000 -0.16615165 1.59107631
70 -1.03451480 0.86361006 -3.37774165 0.00000000 0.00000000
66 67 68 69 70
1 0.00000000 0.00000000 -2.58074126 54.12520942 54.23535083
2 0.00000000 0.00000000 0.51527282 -26.24370364 -26.27013381
3 0.00000000 0.00000000 1.82205605 -31.86882887 -32.03438929
4 0.00000000 0.00000000 0.62162317 -15.26552643 -15.18106914
5 0.91331903 0.30673501 0.00000000 0.00000000 0.00000000
6 0.30673501 -0.91331903 0.00000000 0.00000000 0.00000000
7 0.00000000 0.00000000 -0.99535358 -0.05922988 0.09844441
8 -6.06512554 -2.03695124 0.00000000 0.00000000 0.00000000
9 -2.03695124 6.06512554 0.00000000 0.00000000 0.00000000
10 0.00000000 0.00000000 6.40621064 0.21925044 -0.36629323
11 0.44955557 0.15098167 0.00000000 0.00000000 0.00000000
12 0.15098167 -0.44955557 0.00000000 0.00000000 0.00000000
13 0.00000000 0.00000000 -0.50018285 -0.05662035 0.08431353
14 0.00000000 0.00000000 0.11437886 3.50542070 3.51615215
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
16 -0.00021588 -0.00007250 0.00000000 0.00000000 0.00000000
17 0.00000000 0.00000000 0.11437886 3.50542070 3.51615215
18 -0.00007250 0.00021588 0.00000000 0.00000000 0.00000000
19 0.00000000 0.00000000 0.12387810 3.51329119 3.50633008
20 0.00000000 0.00000000 -0.18451731 3.27313784 3.27957766
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
22 0.00017180 0.00005770 0.00000000 0.00000000 0.00000000
23 0.00000000 0.00000000 -0.18451731 3.27313784 3.27957766
24 0.00005770 -0.00017180 0.00000000 0.00000000 0.00000000
25 0.00000000 0.00000000 -0.19274237 3.25939373 3.29651638
26 3.40110678 1.14224984 0.00000000 0.00000000 0.00000000
27 0.51082966 -1.52102119 0.00000000 0.00000000 0.00000000
28 0.00000000 0.00000000 -1.59450655 -0.04179461 0.07149291
29 1.52102119 0.51082966 0.00000000 0.00000000 0.00000000
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
31 1.52104512 0.51083769 0.00000000 0.00000000 0.00000000
32 1.14224984 -3.40110678 0.00000000 0.00000000 0.00000000
33 0.00000000 0.00000000 -1.59450655 -0.04179461 0.07149291
34 0.51083769 -1.52104512 0.00000000 0.00000000 0.00000000
35 0.00000000 0.00000000 -3.56678237 -0.09577750 0.16269244
36 0.00000000 0.00000000 2.58074767 54.12507144 -54.23548852
37 0.00000000 0.00000000 -0.51527439 -26.24363681 26.27020057
38 0.00000000 0.00000000 -1.82205997 -31.86874737 32.03447036
39 0.00000000 0.00000000 -0.62162501 -15.26548781 15.18110798
40 -0.91337830 -0.30675491 0.00000000 0.00000000 0.00000000
41 -0.30675491 0.91337830 0.00000000 0.00000000 0.00000000
42 0.00000000 0.00000000 -0.99535781 0.05923012 0.09844426
43 6.06552060 2.03708392 0.00000000 0.00000000 0.00000000
44 2.03708392 -6.06552060 0.00000000 0.00000000 0.00000000
45 0.00000000 0.00000000 6.40623943 -0.21925137 -0.36629269
46 -0.44958471 -0.15099145 0.00000000 0.00000000 0.00000000
47 -0.15099145 0.44958471 0.00000000 0.00000000 0.00000000
48 0.00000000 0.00000000 -0.50018492 0.05662056 0.08431339
49 0.00000000 0.00000000 -0.11437911 3.50541176 -3.51616107
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
51 -0.00021586 -0.00007250 0.00000000 0.00000000 0.00000000
52 0.00000000 0.00000000 -0.11437911 3.50541176 -3.51616107
53 -0.00007250 0.00021586 0.00000000 0.00000000 0.00000000
54 0.00000000 0.00000000 -0.12387832 3.51328227 -3.50633902
55 0.00000000 0.00000000 0.18451768 3.27312950 -3.27958599
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 0.00017179 0.00005770 0.00000000 0.00000000 0.00000000
58 0.00000000 0.00000000 0.18451768 3.27312950 -3.27958599
59 0.00005770 -0.00017179 0.00000000 0.00000000 0.00000000
60 0.00000000 0.00000000 0.19274272 3.25938534 -3.29652467
61 -3.40132849 -1.14232430 0.00000000 0.00000000 0.00000000
62 -0.51086296 1.52112034 0.00000000 0.00000000 0.00000000
63 0.00000000 0.00000000 -1.59451381 0.04179478 0.07149280
64 -1.52112034 -0.51086296 0.00000000 0.00000000 0.00000000
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
66 -1.52114427 -0.51087099 0.00000000 0.00000000 0.00000000
67 -1.14232430 3.40132849 0.00000000 0.00000000 0.00000000
68 0.00000000 0.00000000 -1.59451381 0.04179478 0.07149280
69 -0.51087099 1.52114427 0.00000000 0.00000000 0.00000000
70 0.00000000 0.00000000 -3.56679859 0.09577790 0.16269220
---------------------------------------
UHF spin-up orbital energies
---------------------------------------
1
1 -0.50354058
2 -0.49638219
3 0.21864150
4 0.26478918
5 0.46120396
6 0.47610298
7 0.47610298
8 0.48063799
9 0.48063799
10 0.51893259
11 1.12526837
12 1.12861063
13 1.79205671
14 1.82186001
15 1.82186001
16 1.82931942
17 1.82931942
18 1.88264933
19 2.06816787
20 2.06816787
21 2.06820056
22 2.06820056
23 2.06820186
24 2.06820186
25 2.06822200
26 2.06822200
27 2.06935206
28 2.07151173
29 3.05657324
30 3.05993610
31 4.39607910
32 4.42704906
33 4.42704906
34 4.43470424
35 4.43470424
36 4.48915526
37 6.05510482
38 6.05510482
39 6.05510556
40 6.05510556
41 6.05510813
42 6.05510813
43 6.05510830
44 6.05510830
45 6.05511224
46 6.05511224
47 6.05511240
48 6.05511240
49 6.05515130
50 6.05518630
51 8.12097205
52 8.12097205
53 8.12098441
54 8.12098441
55 8.12098505
56 8.12098505
57 8.12098943
58 8.12098943
59 8.12161233
60 8.12225425
61 9.63727459
62 9.63864664
63 9.68462054
64 9.69843187
65 9.69843187
66 9.70219221
67 9.70219221
68 9.73267330
69 22.39009836
70 22.46353033
---------------------------------------
UHF spin-down orbital energies
---------------------------------------
1
1 0.03321570
2 0.06087621
3 0.34117246
4 0.36498806
5 0.52758385
6 0.54234172
7 0.54234172
8 0.54708290
9 0.54708290
10 0.58827151
11 1.22017745
12 1.22367201
13 1.86187605
14 1.89087241
15 1.89087241
16 1.89813625
17 1.89813625
18 1.94996586
19 2.11298140
20 2.11298140
21 2.11300365
22 2.11300365
23 2.11300466
24 2.11300466
25 2.11301283
26 2.11301283
27 2.11421562
28 2.11635549
29 3.13221936
30 3.13562645
31 4.44488350
32 4.47533090
33 4.47533090
34 4.48285461
35 4.48285461
36 4.53643630
37 6.08682258
38 6.08682258
39 6.08682275
40 6.08682275
41 6.08682582
42 6.08682582
43 6.08682599
44 6.08682599
45 6.08683049
46 6.08683049
47 6.08683066
48 6.08683066
49 6.08686931
50 6.08690203
51 8.16513837
52 8.16513837
53 8.16514956
54 8.16514956
55 8.16515008
56 8.16515008
57 8.16515323
58 8.16515323
59 8.16577910
60 8.16640700
61 9.69815187
62 9.69962144
63 9.72895677
64 9.74151914
65 9.74151914
66 9.74523721
67 9.74523721
68 9.77636293
69 22.40210897
70 22.47556238
Total CPU time for UHF = 1.346 seconds
AO to MO transformation... Please be patient
Total CPU time for AO to MO transformation = 14.951 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 | 0.732317 | 19.927356 |
| 2 | 0.737353 | 20.064387 |
| 3 | 0.792475 | 21.564356 |
| 4 | 0.797144 | 21.691391 |
| 5 | 0.976793 | 26.579901 |
| 6 | 0.977798 | 26.607237 |
| 7 | 0.977798 | 26.607237 |
| 8 | 0.978321 | 26.621474 |
| 9 | 0.978321 | 26.621474 |
| 10 | 0.983927 | 26.774013 |
| 11 | 1.040239 | 28.306353 |
| 12 | 1.040239 | 28.306353 |
| 13 | 1.044181 | 28.413615 |
| 14 | 1.044181 | 28.413615 |
| 15 | 1.063537 | 28.940306 |
| 16 | 1.064773 | 28.973943 |
| 17 | 1.627145 | 44.276858 |
| 18 | 1.627353 | 44.282530 |
| 19 | 1.703704 | 46.360147 |
| 20 | 1.703930 | 46.366296 |
-------------------------------------------------------------
*** 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| -13.702037 0.903845| 0.014586 -0.686197| 0.964741 0.984248| -13.687966 0.228457|
| 2| -13.507247 1.656526| 0.008278 -0.815916| 0.964443 0.981079| -13.499264 0.856049|
| 3| 5.949538 9.283775| -0.147886 -1.049782| 0.994254 0.968208| 5.802502 8.267368|
| 4| 7.205281 9.931831| -0.136954 -0.906688| 0.994886 0.971556| 7.069027 9.050932|
| 5| 12.549999 14.356288| -0.271453 -0.565736| 0.991107 0.978169| 12.280960 13.802902|
| 6| 12.955422 14.757870| -0.280965 -0.562675| 0.990907 0.978937| 12.677012 14.207046|
| 7| 12.955422 14.757870| -0.280965 -0.562675| 0.990907 0.978937| 12.677012 14.207046|
| 8| 13.078826 14.886884| -0.284832 -0.568642| 0.990778 0.978647| 12.796621 14.330384|
| 9| 13.078826 14.886884| -0.284832 -0.568642| 0.990778 0.978647| 12.796621 14.330384|
| 10| 14.120875 16.007683| -0.319833 -0.650487| 0.989546 0.972399| 13.804386 15.375150|
| 11| 30.620112 33.202720| -0.540400 -0.435802| 0.816479 0.616060| 30.178887 32.934239|
| 12| 30.711060 33.297811| -0.557853 -0.473015| 0.831267 0.642388| 30.247335 32.993952|
| 13| 48.764347 50.664228| -0.793086 -0.957513| 0.943610 0.928635| 48.015983 49.775048|
| 14| 49.575336 51.453259| -0.839305 -1.030399| 0.948979 0.933185| 48.778853 50.491706|
| 15| 49.575336 51.453259| -0.839305 -1.030399| 0.948979 0.933185| 48.778853 50.491706|
| 16| 49.778317 51.650918| -0.850133 -1.045004| 0.947918 0.932172| 48.972460 50.676795|
| 17| 49.778317 51.650918| -0.850133 -1.045004| 0.947918 0.932172| 48.972460 50.676795|
| 18| 51.229498 53.061274| -0.940081 -1.339780| 0.819080 0.562718| 50.459496 52.307355|
| 19| 56.277714 57.497152| -0.570920 -0.661284| 0.940502 0.944856| 55.740763 56.872334|
| 20| 56.277714 57.497152| -0.570920 -0.661284| 0.940502 0.944856| 55.740763 56.872334|
| 21| 56.278604 57.497758| -0.555674 -0.655618| 0.955825 0.951063| 55.747476 56.874224|
| 22| 56.278604 57.497758| -0.555674 -0.655618| 0.955825 0.951063| 55.747476 56.874224|
| 23| 56.278639 57.497786| -0.555334 -0.655253| 0.955804 0.951039| 55.747848 56.874614|
| 24| 56.278639 57.497786| -0.555334 -0.655253| 0.955804 0.951039| 55.747848 56.874614|
| 25| 56.279187 57.498008| -0.565361 -0.656904| 0.941711 0.945076| 55.746781 56.877184|
| 26| 56.279187 57.498008| -0.565361 -0.656904| 0.941711 0.945076| 55.746781 56.877184|
| 27| 56.309938 57.530737| -0.582843 -0.662383| 0.917289 0.940020| 55.775302 56.908084|
| 28| 56.368705 57.588966| -0.573113 -0.658564| 0.926616 0.940804| 55.837650 56.969386|
| 29| 83.173594 85.232030| 0.451560 0.294354| 0.719087 0.716682| 83.498306 85.442988|
| 30| 83.265102 85.324742| 0.473790 0.304422| 0.715535 0.709964| 83.604116 85.540871|
| 31| 119.623405 120.951441| -0.623523 -0.657793| 0.861784 0.890524| 119.086063 120.365660|
| 32| 120.466141 121.779957| -0.714154 -0.733707| 0.756293 0.857161| 119.926031 121.151052|
| 33| 120.466141 121.779957| -0.714154 -0.733707| 0.756293 0.857161| 119.926031 121.151052|
| 34| 120.674449 121.984687| -0.702067 -0.749967| 0.782383 0.821533| 120.125164 121.368565|
| 35| 120.674449 121.984687| -0.702067 -0.749967| 0.782383 0.821533| 120.125164 121.368565|
| 36| 122.156137 123.442719| -0.741626 -0.795140| 0.805318 0.794768| 121.558893 122.810767|
| 37| 164.767795 165.630879| -0.759912 -0.798276| 0.959899 0.957886| 164.038356 164.866222|
| 38| 164.767795 165.630879| -0.759912 -0.798276| 0.959899 0.957886| 164.038356 164.866222|
| 39| 164.767815 165.630884| -0.759954 -0.798276| 0.959852 0.957886| 164.038372 164.866227|
| 40| 164.767815 165.630884| -0.759954 -0.798276| 0.959852 0.957886| 164.038372 164.866227|
| 41| 164.767885 165.630967| -0.760280 -0.798684| 0.960101 0.957979| 164.037940 164.865845|
| 42| 164.767885 165.630967| -0.760280 -0.798684| 0.960101 0.957979| 164.037940 164.865845|
| 43| 164.767889 165.630972| -0.760280 -0.798683| 0.960101 0.957979| 164.037944 164.865850|
| 44| 164.767889 165.630972| -0.760280 -0.798683| 0.960101 0.957979| 164.037944 164.865850|
| 45| 164.767997 165.631094| -0.760525 -0.798947| 0.960124 0.958004| 164.037799 164.865700|
| 46| 164.767997 165.631094| -0.760525 -0.798947| 0.960124 0.958004| 164.037799 164.865700|
| 47| 164.768001 165.631099| -0.760524 -0.798947| 0.960124 0.958004| 164.037803 164.865705|
| 48| 164.768001 165.631099| -0.760524 -0.798947| 0.960124 0.958004| 164.037803 164.865705|
| 49| 164.769059 165.632150| -0.759466 -0.798011| 0.959621 0.957806| 164.040260 164.867810|
| 50| 164.770012 165.633041| -0.759558 -0.798096| 0.959634 0.957832| 164.041114 164.868599|
| 51| 220.982905 222.184732| -2.220177 -2.313856| 0.867138 0.860215| 219.057706 220.194319|
| 52| 220.982905 222.184732| -2.220177 -2.313856| 0.867138 0.860215| 219.057706 220.194319|
| 53| 220.983242 222.185036| -2.227250 -2.321416| 0.867683 0.861171| 219.050694 220.185902|
| 54| 220.983242 222.185036| -2.227250 -2.321416| 0.867683 0.861171| 219.050694 220.185902|
| 55| 220.983259 222.185051| -2.227239 -2.321405| 0.867683 0.861170| 219.050721 220.185926|
| 56| 220.983259 222.185051| -2.227239 -2.321405| 0.867683 0.861170| 219.050721 220.185926|
| 57| 220.983378 222.185136| -2.220150 -2.313825| 0.867149 0.860236| 219.058178 220.194702|
| 58| 220.983378 222.185136| -2.220150 -2.313825| 0.867149 0.860236| 219.058178 220.194702|
| 59| 221.000328 222.202167| -2.215620 -2.310532| 0.859920 0.838278| 219.095071 220.265300|
| 60| 221.017796 222.219253| -2.219434 -2.312489| 0.863003 0.853239| 219.102419 220.246148|
| 61| 262.243599 263.900154| -2.713855 -2.782186| 0.891738 0.890880| 259.823552 261.421560|
| 62| 262.280934 263.940143| -2.717795 -2.831400| 0.890697 0.888217| 259.860202 261.425247|
| 63| 263.531948 264.738398| -1.715200 -1.857627| 0.928619 0.922451| 261.939181 263.024829|
| 64| 263.907773 265.080238| -1.699314 -1.767089| 0.929017 0.925818| 262.329082 263.444235|
| 65| 263.907773 265.080238| -1.699314 -1.767089| 0.929017 0.925818| 262.329082 263.444235|
| 66| 264.010097 265.181412| -1.706474 -1.774480| 0.928509 0.925287| 262.425621 263.539507|
| 67| 264.010097 265.181412| -1.706474 -1.774480| 0.928509 0.925287| 262.425621 263.539507|
| 68| 264.839530 266.028385| -1.809837 -1.910328| 0.918437 0.914711| 263.177310 264.280988|
| 69| 609.265610 609.592435| -0.945126 -0.948900| 0.966897 0.966642| 608.351770 608.675188|
| 70| 611.263795 611.591204| -1.021705 -1.026105| 0.961296 0.960982| 610.281634 610.605136|
--------------------------------------------------------------------------------------------------------------------------------
UG0W0 HOMO energy: 0.000000 eV
UG0W0 LUMO energy: 0.228457 eV
UG0W0 HOMO-LUMO gap : 0.228457 eV
--------------------------------------------------------------------------------------------------------------------------------
RPA@UG0W0 total energy : -1.028126 au
RPA@UG0W0 correlation energy: -0.028284 au
GM@UG0W0 total energy : -1.053980 au
GM@UG0W0 correlation energy: -0.054139 au
--------------------------------------------------------------------------------------------------------------------------------
-------------------------------------------------------------
BSE@UGW calculation: spin-flip manifold
-------------------------------------------------------------
| State | Excitation energy (au) | Excitation energy (eV) |
-------------------------------------------------------------
| 1 | 0.024085 | 0.655398 |
| 2 | 0.024191 | 0.658270 |
| 3 | 0.373324 | 10.158664 |
| 4 | 0.373585 | 10.165779 |
| 5 | 0.455414 | 12.392458 |
| 6 | 0.455637 | 12.398507 |
| 7 | 0.583656 | 15.882100 |
| 8 | 0.584740 | 15.911592 |
| 9 | 0.598552 | 16.287416 |
| 10 | 0.598552 | 16.287416 |
| 11 | 0.598653 | 16.290186 |
| 12 | 0.598653 | 16.290186 |
| 13 | 0.708783 | 19.286970 |
| 14 | 0.709852 | 19.316061 |
| 15 | 0.884228 | 24.061063 |
| 16 | 0.885307 | 24.090421 |
| 17 | 0.887684 | 24.155113 |
| 18 | 0.887684 | 24.155113 |
| 19 | 0.887805 | 24.158396 |
| 20 | 0.887805 | 24.158396 |
-------------------------------------------------------------
-------------------------------------------------------------
Excitation n. 1: 0.655398 eV f = 0.0000 <S**2> = 0.0031
-------------------------------------------------------------
1A -> 2B = -0.636051
1A -> 4B = 0.260756
2A -> 1B = 0.649753
2A -> 3B = 0.309683
-------------------------------------------------------------
Excitation n. 2: 0.658270 eV f = 0.0000 <S**2> = 1.9969
-------------------------------------------------------------
1A -> 1B = -0.634618
1A -> 3B = -0.304089
2A -> 2B = 0.651821
2A -> 4B = -0.265377
-------------------------------------------------------------
Excitation n. 3: 10.158664 eV f = 0.0000 <S**2> = 0.2973
-------------------------------------------------------------
1A -> 2B = 0.615863
1A -> 4B = -0.136354
2A -> 1B = 0.749639
2A -> 3B = -0.185036
-------------------------------------------------------------
Excitation n. 4: 10.165779 eV f = 0.0000 <S**2> = 0.2852
-------------------------------------------------------------
1A -> 1B = -0.760080
1A -> 3B = 0.161157
2A -> 2B = -0.612668
2A -> 4B = 0.120341
-------------------------------------------------------------
Excitation n. 5: 12.392458 eV f = 0.0000 <S**2> = 0.9392
-------------------------------------------------------------
1A -> 1B = 0.126319
1A -> 3B = -0.653730
1A -> 5B = -0.102399
2A -> 2B = -0.441355
2A -> 4B = -0.575371
-------------------------------------------------------------
Excitation n. 6: 12.398507 eV f = 0.0000 <S**2> = 0.9167
-------------------------------------------------------------
1A -> 2B = -0.460199
1A -> 4B = -0.545945
2A -> 1B = 0.112241
2A -> 3B = -0.668738
-------------------------------------------------------------
Excitation n. 7: 15.882100 eV f = 0.0000 <S**2> = 0.9348
-------------------------------------------------------------
1A -> 4B = 0.410176
1A -> 10B = -0.527711
2A -> 3B = -0.358985
2A -> 5B = 0.644394
-------------------------------------------------------------
Excitation n. 8: 15.911592 eV f = 0.0000 <S**2> = 0.9296
-------------------------------------------------------------
1A -> 3B = 0.378059
1A -> 5B = -0.625448
2A -> 4B = -0.403265
2A -> 10B = 0.541509
-------------------------------------------------------------
Excitation n. 9: 16.287416 eV f = 0.0000 <S**2> = 1.0000
-------------------------------------------------------------
1A -> 8B = -0.631907
1A -> 9B = -0.278425
2A -> 6B = -0.717943
-------------------------------------------------------------
Excitation n. 10: 16.287416 eV f = 0.0000 <S**2> = 1.0000
-------------------------------------------------------------
1A -> 8B = 0.278425
1A -> 9B = -0.631907
2A -> 7B = -0.717943
-------------------------------------------------------------
Excitation n. 11: 16.290186 eV f = 0.0000 <S**2> = 1.0000
-------------------------------------------------------------
1A -> 6B = 0.581501
1A -> 7B = -0.390692
2A -> 8B = 0.688873
2A -> 9B = -0.170992
-------------------------------------------------------------
Excitation n. 12: 16.290186 eV f = 0.0000 <S**2> = 1.0000
-------------------------------------------------------------
1A -> 6B = -0.390692
1A -> 7B = -0.581501
2A -> 8B = -0.170992
2A -> 9B = -0.688873
-------------------------------------------------------------
Excitation n. 13: 19.286970 eV f = 0.0000 <S**2> = 0.8640
-------------------------------------------------------------
1A -> 3B = -0.540592
1A -> 5B = -0.416702
2A -> 4B = 0.634064
2A -> 10B = 0.359129
-------------------------------------------------------------
Excitation n. 14: 19.316061 eV f = 0.0000 <S**2> = 0.8644
-------------------------------------------------------------
1A -> 4B = -0.654537
1A -> 10B = -0.341748
2A -> 3B = 0.523574
2A -> 5B = 0.421239
-------------------------------------------------------------
Excitation n. 15: 24.061063 eV f = 0.0000 <S**2> = 0.9978
-------------------------------------------------------------
1A -> 5B = 0.643718
2A -> 10B = 0.751022
-------------------------------------------------------------
Excitation n. 16: 24.090421 eV f = 0.0000 <S**2> = 0.9974
-------------------------------------------------------------
1A -> 10B = -0.768422
2A -> 5B = -0.622619
-------------------------------------------------------------
Excitation n. 17: 24.155113 eV f = 0.0000 <S**2> = 1.0000
-------------------------------------------------------------
1A -> 6B = 0.660561
1A -> 7B = -0.264992
2A -> 8B = -0.702031
-------------------------------------------------------------
Excitation n. 18: 24.155113 eV f = 0.0000 <S**2> = 1.0000
-------------------------------------------------------------
1A -> 6B = 0.264992
1A -> 7B = 0.660561
2A -> 9B = -0.702031
-------------------------------------------------------------
Excitation n. 19: 24.158396 eV f = 0.0000 <S**2> = 1.0000
-------------------------------------------------------------
1A -> 8B = 0.615435
1A -> 9B = 0.376322
2A -> 6B = -0.678635
2A -> 7B = -0.137935
-------------------------------------------------------------
Excitation n. 20: 24.158396 eV f = 0.0000 <S**2> = 1.0000
-------------------------------------------------------------
1A -> 8B = -0.376322
1A -> 9B = 0.615435
2A -> 6B = 0.137935
2A -> 7B = -0.678635
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 = -0.9998417567
-------------------------------------------------------------------------------
Total CPU time for G0W0 = 0.488 seconds
Total CPU time for QuAcK = 17.574 seconds
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