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sfBSE/output/H2/SF-BSE/h2_sf_bse_41.out

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H2 output
2021-01-19 14:09:55 +01:00
210 significant shell pairs computed in 0.000094 seconds
0
Computed Electron repulsion integrals Integrals in parallel in 3.506766 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 4.7243153136
------------------
Nuclear repulsion energy = 0.2116708843
------------------
Gaussian basis set
------------------
Atom n. 1
number of shells 10
------------------
s-type shell with K = 6
Exponents Contraction
82.6400000000 0.0020060000
12.4100000000 0.0153430000
2.8240000000 0.0755790000
0.7977000000 0.2568750000
0.2581000000 0.4973680000
0.0898900000 0.2961330000
s-type shell with K = 1
Exponents Contraction
0.7977000000 1.0000000000
s-type shell with K = 1
Exponents Contraction
0.2581000000 1.0000000000
s-type shell with K = 1
Exponents Contraction
0.0898900000 1.0000000000
p-type shell with K = 1
Exponents Contraction
2.2920000000 1.0000000000
p-type shell with K = 1
Exponents Contraction
0.8380000000 1.0000000000
p-type shell with K = 1
Exponents Contraction
0.2920000000 1.0000000000
d-type shell with K = 1
Exponents Contraction
2.0620000000 1.0000000000
d-type shell with K = 1
Exponents Contraction
0.6620000000 1.0000000000
f-type shell with K = 1
Exponents Contraction
1.3970000000 1.0000000000
------------------
Atom n. 2
number of shells 10
------------------
s-type shell with K = 6
Exponents Contraction
82.6400000000 0.0020060000
12.4100000000 0.0153430000
2.8240000000 0.0755790000
0.7977000000 0.2568750000
0.2581000000 0.4973680000
0.0898900000 0.2961330000
s-type shell with K = 1
Exponents Contraction
0.7977000000 1.0000000000
s-type shell with K = 1
Exponents Contraction
0.2581000000 1.0000000000
s-type shell with K = 1
Exponents Contraction
0.0898900000 1.0000000000
p-type shell with K = 1
Exponents Contraction
2.2920000000 1.0000000000
p-type shell with K = 1
Exponents Contraction
0.8380000000 1.0000000000
p-type shell with K = 1
Exponents Contraction
0.2920000000 1.0000000000
d-type shell with K = 1
Exponents Contraction
2.0620000000 1.0000000000
d-type shell with K = 1
Exponents Contraction
0.6620000000 1.0000000000
f-type shell with K = 1
Exponents Contraction
1.3970000000 1.0000000000
------------------
Number of shells 20
------------------
------------------
Number of basis functions 70
------------------
Scaling integrals by 1.0000000000000000
Total CPU time for reading integrals = 1.080 seconds
Lowdin orthogonalization
************************************************
* Unrestricted Hartree-Fock calculation *
************************************************
----------------------------------------------------------
| # | E(UHF) | Ex(UHF) | Conv |
----------------------------------------------------------
| 1 | -0.9853492722 | -0.6342431852 | 1.000000 |
| 2 | -0.9958401338 | -0.6324281683 | 0.021934 |
| 3 | -0.9971005629 | -0.6313896592 | 0.008546 |
| 4 | -0.9972670656 | -0.6309717122 | 0.003301 |
| 5 | -0.9972900294 | -0.6308100475 | 0.001272 |
| 6 | -0.9972932665 | -0.6307475435 | 0.000490 |
| 7 | -0.9972937293 | -0.6307233048 | 0.000189 |
| 8 | -0.9972937962 | -0.6307138879 | 0.000073 |
| 9 | -0.9972938061 | -0.6307102265 | 0.000029 |
| 10 | -0.9972938075 | -0.6307088026 | 0.000011 |
| 11 | -0.9972938077 | -0.6307082488 | 0.000004 |
| 12 | -0.9972938078 | -0.6307080335 | 0.000002 |
| 13 | -0.9972938078 | -0.6307079498 | 0.000001 |
| 14 | -0.9972938078 | -0.6307079172 | 0.000000 |
| 15 | -0.9972938078 | -0.6307079046 | 0.000000 |
| 16 | -0.9972938078 | -0.6307078997 | 0.000000 |
----------------------------------------------------------
-------------------------------------------------
Summary
-------------------------------------------------
One-electron energy: -1.4169370914 au
One-electron a energy: -1.4169370914 au
One-electron b energy: 0.0000000000 au
Kinetic energy: 1.0156542158 au
Kinetic a energy: 1.0156542158 au
Kinetic b energy: 0.0000000000 au
Potential energy: -2.4325913072 au
Potential a energy: -2.4325913072 au
Potential b energy: 0.0000000000 au
-------------------------------------------------
Two-electron energy: 0.2079723994 au
Two-electron aa energy: 0.2079723994 au
Two-electron ab energy: 0.0000000000 au
Two-electron bb energy: 0.0000000000 au
Hartree energy: 0.8386802991 au
Hartree aa energy: 0.8386802991 au
Hartree ab energy: 0.0000000000 au
Hartree bb energy: 0.0000000000 au
Exchange energy: -0.6307078997 au
Exchange a energy: -0.6307078997 au
Exchange b energy: 0.0000000000 au
-------------------------------------------------
Electronic energy: -1.2089646920 au
Nuclear repulsion: 0.2116708843 au
UHF energy: -0.9972938078 au
-------------------------------------------------
UHF HOMO a energy: -12.880695 eV
UHF LUMO a energy: 6.648424 eV
UHF HOMOa-LUMOa gap: 19.529119 eV
-------------------------------------------------
UHF HOMO b energy: 0.000000 eV
UHF LUMO b energy: 0.615720 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 0.69369638 -0.74184196 -0.04436003 0.07933669 0.12957264
2 -0.00454238 0.00273862 -0.18313661 0.18138659 0.02620385
3 -0.00423670 0.00166682 1.89044889 -1.91677169 -0.07959224
4 -0.01939369 -0.01698416 -1.29193189 1.76418470 -0.00424386
5 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
6 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
7 0.00000495 -0.00020970 0.04251684 -0.00742729 -0.39277990
8 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
9 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
10 0.00138917 0.00250091 -0.15927831 0.01711433 1.41254790
11 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
12 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
13 0.00349541 0.00343157 0.11534838 -0.00805675 -0.88878702
14 0.00052359 -0.00049439 -0.01617020 0.01779781 0.00033586
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
16 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
17 0.00052359 -0.00049439 -0.01617020 0.01779781 0.00033586
18 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
19 0.00036706 -0.00053083 -0.01919318 0.01459278 0.00089401
20 -0.00027595 -0.00092121 -0.20599489 0.19387384 0.01270976
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
22 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
23 -0.00027595 -0.00092121 -0.20599489 0.19387384 0.01270976
24 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
25 0.00114930 0.00005422 -0.18839816 0.21002554 -0.00017753
26 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
27 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
28 -0.00017499 -0.00030058 0.02735569 -0.00465761 -0.25476630
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 -0.00017499 -0.00030058 0.02735569 -0.00465761 -0.25476630
34 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
35 -0.00020948 -0.00056437 0.06224702 -0.00930145 -0.56977173
36 0.69369668 0.74184164 -0.04436011 -0.07933666 0.12957269
37 -0.00454239 -0.00273862 -0.18313686 -0.18138633 0.02620379
38 -0.00423667 -0.00166682 1.89045154 1.91676902 -0.07959174
39 -0.01939370 0.01698420 -1.29193434 -1.76418288 -0.00424426
40 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
41 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
42 -0.00000497 -0.00020973 -0.04251687 -0.00742731 0.39277994
43 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
44 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
45 -0.00138912 0.00250104 0.15927839 0.01711438 -1.41254804
46 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
47 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
48 -0.00349548 0.00343146 -0.11534842 -0.00805675 0.88878713
49 0.00052359 0.00049439 -0.01617022 -0.01779779 0.00033585
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
51 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
52 0.00052359 0.00049439 -0.01617022 -0.01779779 0.00033585
53 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
54 0.00036706 0.00053083 -0.01919320 -0.01459276 0.00089400
55 -0.00027596 0.00092121 -0.20599515 -0.19387355 0.01270971
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
58 -0.00027596 0.00092121 -0.20599515 -0.19387355 0.01270971
59 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
60 0.00114930 -0.00005422 -0.18839845 -0.21002527 -0.00017758
61 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
62 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
63 0.00017498 -0.00030061 -0.02735571 -0.00465762 0.25476633
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 0.00017498 -0.00030061 -0.02735571 -0.00465762 0.25476633
69 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
70 0.00020945 -0.00056442 -0.06224706 -0.00930148 0.56977178
6 7 8 9 10
1 0.00000000 0.00000000 0.00000000 0.00000000 -0.17362377
2 0.00000000 0.00000000 0.00000000 0.00000000 -0.10288683
3 0.00000000 0.00000000 0.00000000 0.00000000 0.78474076
4 0.00000000 0.00000000 0.00000000 0.00000000 -0.74260357
5 0.51929807 -0.00024044 -0.50691666 0.00310452 0.00000000
6 -0.00024044 -0.51929807 0.00310452 0.50691666 0.00000000
7 0.00000000 0.00000000 0.00000000 0.00000000 -0.57728855
8 -1.87616615 0.00086868 1.82785435 -0.01119438 0.00000000
9 0.00086868 1.87616615 -0.01119438 -1.82785435 0.00000000
10 0.00000000 0.00000000 0.00000000 0.00000000 2.08501193
11 1.03663366 -0.00047997 -1.07695866 0.00659565 0.00000000
12 -0.00047997 -1.03663366 0.00659565 1.07695866 0.00000000
13 0.00000000 0.00000000 0.00000000 0.00000000 -1.32886383
14 0.00000000 0.00000000 0.00000000 0.00000000 -0.00267174
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
16 -0.00248065 0.00000115 -0.00272505 0.00001669 0.00000000
17 0.00000000 0.00000000 0.00000000 0.00000000 -0.00267174
18 0.00000115 0.00248065 0.00001669 0.00272505 0.00000000
19 0.00000000 0.00000000 0.00000000 0.00000000 -0.01144331
20 0.00000000 0.00000000 0.00000000 0.00000000 -0.09403464
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
22 0.01238865 -0.00000574 0.01360902 -0.00008335 0.00000000
23 0.00000000 0.00000000 0.00000000 0.00000000 -0.09403464
24 -0.00000574 -0.01238865 -0.00008335 -0.01360902 0.00000000
25 0.00000000 0.00000000 0.00000000 0.00000000 -0.03565272
26 0.75631259 -0.00035018 -0.73661537 0.00451127 0.00000000
27 -0.00015660 -0.33823327 0.00201750 0.32942441 0.00000000
28 0.00000000 0.00000000 0.00000000 0.00000000 -0.37235616
29 0.33823327 -0.00015660 -0.32942441 0.00201750 0.00000000
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
31 0.33941594 -0.00015715 -0.32815445 0.00200973 0.00000000
32 -0.00035018 -0.75631259 0.00451127 0.73661537 0.00000000
33 0.00000000 0.00000000 0.00000000 0.00000000 -0.37235616
34 -0.00015715 -0.33941594 0.00200973 0.32815445 0.00000000
35 0.00000000 0.00000000 0.00000000 0.00000000 -0.83072627
36 0.00000000 0.00000000 0.00000000 0.00000000 0.17362383
37 0.00000000 0.00000000 0.00000000 0.00000000 0.10288688
38 0.00000000 0.00000000 0.00000000 0.00000000 -0.78474105
39 0.00000000 0.00000000 0.00000000 0.00000000 0.74260362
40 0.51929824 -0.00024044 0.50691647 -0.00310452 0.00000000
41 -0.00024044 -0.51929824 -0.00310452 -0.50691647 0.00000000
42 0.00000000 0.00000000 0.00000000 0.00000000 -0.57728851
43 -1.87616677 0.00086868 -1.82785366 0.01119438 0.00000000
44 0.00086868 1.87616677 0.01119438 1.82785366 0.00000000
45 0.00000000 0.00000000 0.00000000 0.00000000 2.08501178
46 1.03663403 -0.00047997 1.07695829 -0.00659565 0.00000000
47 -0.00047997 -1.03663403 -0.00659565 -1.07695829 0.00000000
48 0.00000000 0.00000000 0.00000000 0.00000000 -1.32886375
49 0.00000000 0.00000000 0.00000000 0.00000000 0.00267175
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
51 0.00248065 -0.00000115 -0.00272505 0.00001669 0.00000000
52 0.00000000 0.00000000 0.00000000 0.00000000 0.00267175
53 -0.00000115 -0.00248065 0.00001669 0.00272505 0.00000000
54 0.00000000 0.00000000 0.00000000 0.00000000 0.01144331
55 0.00000000 0.00000000 0.00000000 0.00000000 0.09403469
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 -0.01238864 0.00000574 0.01360903 -0.00008335 0.00000000
58 0.00000000 0.00000000 0.00000000 0.00000000 0.09403469
59 0.00000574 0.01238864 -0.00008335 -0.01360903 0.00000000
60 0.00000000 0.00000000 0.00000000 0.00000000 0.03565275
61 0.75631284 -0.00035018 0.73661509 -0.00451127 0.00000000
62 -0.00015660 -0.33823338 -0.00201750 -0.32942428 0.00000000
63 0.00000000 0.00000000 0.00000000 0.00000000 -0.37235614
64 0.33823338 -0.00015660 0.32942428 -0.00201750 0.00000000
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
66 0.33941605 -0.00015715 0.32815433 -0.00200972 0.00000000
67 -0.00035018 -0.75631284 -0.00451127 -0.73661509 0.00000000
68 0.00000000 0.00000000 0.00000000 0.00000000 -0.37235614
69 -0.00015715 -0.33941605 -0.00200972 -0.32815433 0.00000000
70 0.00000000 0.00000000 0.00000000 0.00000000 -0.83072621
11 12 13 14 15
1 -1.99362297 2.05964187 0.00000000 0.00000000 0.00999067
2 -0.89424293 0.97570252 0.00000000 0.00000000 0.12113338
3 4.61709058 -4.93867098 0.00000000 0.00000000 -0.19711088
4 -0.40642756 0.65361836 0.00000000 0.00000000 0.33865121
5 0.00000000 0.00000000 -1.52039830 -0.02941488 0.00000000
6 0.00000000 0.00000000 0.02941488 -1.52039830 0.00000000
7 -0.10925364 -0.12754289 0.00000000 0.00000000 1.57246684
8 0.00000000 0.00000000 5.77036512 0.11163826 0.00000000
9 0.00000000 0.00000000 -0.11163826 5.77036512 0.00000000
10 0.39008446 0.46230027 0.00000000 0.00000000 -5.96305837
11 0.00000000 0.00000000 -1.05256477 -0.02036379 0.00000000
12 0.00000000 0.00000000 0.02036379 -1.05256477 0.00000000
13 -0.14313026 -0.13436404 0.00000000 0.00000000 1.35218674
14 -0.03624234 0.04764696 0.00000000 0.00000000 -0.02279162
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
16 0.00000000 0.00000000 0.02183376 0.00042241 0.00000000
17 -0.03624234 0.04764696 0.00000000 0.00000000 -0.02279162
18 0.00000000 0.00000000 -0.00042241 0.02183376 0.00000000
19 -0.05070715 0.03203300 0.00000000 0.00000000 0.03377390
20 -0.68688939 0.67718393 0.00000000 0.00000000 0.11493671
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
22 0.00000000 0.00000000 -0.14286102 -0.00276391 0.00000000
23 -0.68688939 0.67718393 0.00000000 0.00000000 0.11493671
24 0.00000000 0.00000000 0.00276391 -0.14286102 0.00000000
25 -0.60123546 0.77729004 0.00000000 0.00000000 -0.31070301
26 0.00000000 0.00000000 -2.24813139 -0.04349421 0.00000000
27 0.00000000 0.00000000 0.01945120 -1.00539492 0.00000000
28 -0.07381816 -0.08538770 0.00000000 0.00000000 1.03334561
29 0.00000000 0.00000000 -1.00539492 -0.01945120 0.00000000
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
31 0.00000000 0.00000000 -1.00884013 -0.01951786 0.00000000
32 0.00000000 0.00000000 0.04349421 -2.24813139 0.00000000
33 -0.07381816 -0.08538770 0.00000000 0.00000000 1.03334561
34 0.00000000 0.00000000 0.01951786 -1.00884013 0.00000000
35 -0.15962381 -0.18521140 0.00000000 0.00000000 2.30736438
36 -1.99362346 -2.05964139 0.00000000 0.00000000 -0.00999072
37 -0.89424317 -0.97570231 0.00000000 0.00000000 -0.12113339
38 4.61709173 4.93866986 0.00000000 0.00000000 0.19711102
39 -0.40642769 -0.65361826 0.00000000 0.00000000 -0.33865122
40 0.00000000 0.00000000 -1.52039905 -0.02941490 0.00000000
41 0.00000000 0.00000000 0.02941490 -1.52039905 0.00000000
42 0.10925359 -0.12754293 0.00000000 0.00000000 1.57246735
43 0.00000000 0.00000000 5.77036798 0.11163832 0.00000000
44 0.00000000 0.00000000 -0.11163832 5.77036798 0.00000000
45 -0.39008427 0.46230041 0.00000000 0.00000000 -5.96306034
46 0.00000000 0.00000000 -1.05256534 -0.02036380 0.00000000
47 0.00000000 0.00000000 0.02036380 -1.05256534 0.00000000
48 0.14313017 -0.13436409 0.00000000 0.00000000 1.35218711
49 -0.03624235 -0.04764695 0.00000000 0.00000000 0.02279161
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
51 0.00000000 0.00000000 -0.02183375 -0.00042241 0.00000000
52 -0.03624235 -0.04764695 0.00000000 0.00000000 0.02279161
53 0.00000000 0.00000000 0.00042241 -0.02183375 0.00000000
54 -0.05070716 -0.03203299 0.00000000 0.00000000 -0.03377390
55 -0.68688954 -0.67718375 0.00000000 0.00000000 -0.11493673
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 0.00000000 0.00000000 0.14286099 0.00276391 0.00000000
58 -0.68688954 -0.67718375 0.00000000 0.00000000 -0.11493673
59 0.00000000 0.00000000 -0.00276391 0.14286099 0.00000000
60 -0.60123564 -0.77728990 0.00000000 0.00000000 0.31070296
61 0.00000000 0.00000000 -2.24813250 -0.04349423 0.00000000
62 0.00000000 0.00000000 0.01945121 -1.00539542 0.00000000
63 0.07381812 -0.08538773 0.00000000 0.00000000 1.03334594
64 0.00000000 0.00000000 -1.00539542 -0.01945121 0.00000000
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
66 0.00000000 0.00000000 -1.00884063 -0.01951787 0.00000000
67 0.00000000 0.00000000 0.04349423 -2.24813250 0.00000000
68 0.07381812 -0.08538773 0.00000000 0.00000000 1.03334594
69 0.00000000 0.00000000 0.01951787 -1.00884063 0.00000000
70 0.15962373 -0.18521146 0.00000000 0.00000000 2.30736514
16 17 18 19 20
1 0.00000000 0.00000000 0.19395764 -0.05629291 0.00000000
2 0.00000000 0.00000000 0.10708037 -0.14470879 0.00000000
3 0.00000000 0.00000000 -0.60354630 0.20616763 0.00000000
4 0.00000000 0.00000000 0.06514155 -0.08494244 0.00000000
5 -1.58709090 -0.00313208 0.00000000 0.00000000 0.32054118
6 0.00313208 -1.58709090 0.00000000 0.00000000 -0.01281927
7 0.00000000 0.00000000 1.29714538 0.79027351 0.00000000
8 6.02653016 0.01189321 0.00000000 0.00000000 -1.23157052
9 -0.01189321 6.02653016 0.00000000 0.00000000 0.04925369
10 0.00000000 0.00000000 -4.96749674 -3.00559155 0.00000000
11 -1.19084859 -0.00235011 0.00000000 0.00000000 0.26769846
12 0.00235011 -1.19084859 0.00000000 0.00000000 -0.01070595
13 0.00000000 0.00000000 0.88479325 0.59944666 0.00000000
14 0.00000000 0.00000000 0.02714510 -0.04592897 0.00000000
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
16 -0.02468500 -0.00004872 0.00000000 0.00000000 0.10363876
17 0.00000000 0.00000000 0.02714510 -0.04592897 0.00000000
18 0.00004872 -0.02468500 0.00000000 0.00000000 -0.00414478
19 0.00000000 0.00000000 -0.03861414 0.10242584 0.00000000
20 0.00000000 0.00000000 -0.06603945 0.36079647 0.00000000
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
22 0.16783728 0.00033122 0.00000000 0.00000000 -0.74646829
23 0.00000000 0.00000000 -0.06603945 0.36079647 0.00000000
24 -0.00033122 0.16783728 0.00000000 0.00000000 0.02985319
25 0.00000000 0.00000000 0.40925341 -0.66485936 0.00000000
26 -2.34470855 -0.00462722 0.00000000 0.00000000 0.47045620
27 0.00206936 -1.04858554 0.00000000 0.00000000 -0.00841422
28 0.00000000 0.00000000 0.85429353 0.52606435 0.00000000
29 -1.04858554 -0.00206936 0.00000000 0.00000000 0.21039441
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
31 -1.04525846 -0.00206279 0.00000000 0.00000000 0.20879327
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31 0.10185524 0.00000000 0.00000000 0.00000000 0.00000000
32 3.64866508 0.00000000 0.00000000 0.00000000 0.00000000
33 0.00000000 1.56300555 1.68568096 0.09912581 0.05480891
34 1.63950291 0.00000000 0.00000000 0.00000000 0.00000000
35 0.00000000 3.46593020 3.79956334 0.18493798 0.07921739
36 0.00000000 -4.20668590 -1.99731287 -54.42326268 -54.50717356
37 0.00000000 0.91735954 0.42295863 26.39701487 26.31983119
38 0.00000000 2.79224334 1.41756922 32.01570919 32.36612376
39 0.00000000 1.11456552 0.39206911 15.36766787 15.18460961
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41 -1.00915133 0.00000000 0.00000000 0.00000000 0.00000000
42 0.00000000 -1.01067177 1.12489401 -0.11628911 0.05270443
43 0.40668001 0.00000000 0.00000000 0.00000000 0.00000000
44 6.54608482 0.00000000 0.00000000 0.00000000 0.00000000
45 0.00000000 6.27902831 -6.90264196 0.41714207 -0.18493704
46 -0.03150115 0.00000000 0.00000000 0.00000000 0.00000000
47 -0.50705510 0.00000000 0.00000000 0.00000000 0.00000000
48 0.00000000 -0.46625335 0.64563347 -0.01988177 -0.01619297
49 0.00000000 0.17816442 0.06155428 -3.53036596 -3.50929184
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
51 -0.00129311 0.00000000 0.00000000 0.00000000 0.00000000
52 0.00000000 0.17816442 0.06155428 -3.53036596 -3.50929184
53 -0.02081437 0.00000000 0.00000000 0.00000000 0.00000000
54 0.00000000 0.19762477 0.13243682 -3.49653401 -3.55643326
55 0.00000000 -0.27481796 -0.11922593 -3.26013973 -3.36977927
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 0.00118435 0.00000000 0.00000000 0.00000000 0.00000000
58 0.00000000 -0.27481796 -0.11922593 -3.26013973 -3.36977927
59 0.01906381 0.00000000 0.00000000 0.00000000 0.00000000
60 0.00000000 -0.31324613 -0.19992234 -3.33936728 -3.27206699
61 -0.22667518 0.00000000 0.00000000 0.00000000 0.00000000
62 -1.63172804 0.00000000 0.00000000 0.00000000 0.00000000
63 0.00000000 -1.56300719 1.68567918 -0.09912579 0.05480895
64 -0.10137222 0.00000000 0.00000000 0.00000000 0.00000000
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
66 -0.10185496 0.00000000 0.00000000 0.00000000 0.00000000
67 -3.64865481 0.00000000 0.00000000 0.00000000 0.00000000
68 0.00000000 -1.56300719 1.68567918 -0.09912579 0.05480895
69 -1.63949833 0.00000000 0.00000000 0.00000000 0.00000000
70 0.00000000 -3.46593390 3.79955938 -0.18493795 0.07921747
-----------------------------------------
UHF spin-down orbital coefficients
-----------------------------------------
1 2 3 4 5
1 0.49346845 0.55228118 -0.02868584 0.04116896 -0.09479930
2 0.00988429 0.02249204 -0.27486623 -0.26668104 0.04156847
3 -0.49803468 -0.62799703 2.20983357 2.19263556 -0.37893302
4 0.50441642 0.82198683 -1.20104226 -1.62757739 0.18828040
5 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
6 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
7 -0.00325418 0.00135648 0.09924953 -0.00494489 0.42229685
8 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
9 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
10 0.01440004 -0.00858116 -0.36544830 0.02408332 -1.53573900
11 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
12 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
13 -0.01060158 0.00726274 0.24216100 -0.03445928 0.89585861
14 0.00552943 0.00708376 -0.01747473 -0.01880369 0.00299593
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
16 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
17 0.00552943 0.00708376 -0.01747473 -0.01880369 0.00299593
18 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
19 0.00607909 0.00609844 -0.02114606 -0.01520710 0.00347312
20 0.05045356 0.06173411 -0.24827082 -0.22708631 0.04139343
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
22 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
23 0.05045356 0.06173411 -0.24827082 -0.22708631 0.04139343
24 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
25 0.04789253 0.06592956 -0.22567745 -0.24587174 0.04811432
26 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
27 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
28 -0.00226397 0.00107632 0.06408838 -0.00295438 0.27495794
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 -0.00226397 0.00107632 0.06408838 -0.00295438 0.27495794
34 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
35 -0.00507439 0.00256654 0.14458713 -0.00794652 0.61441765
36 0.49346875 -0.55228093 -0.02868576 -0.04116906 -0.09479922
37 0.00988430 -0.02249202 -0.27486666 0.26668057 0.04156845
38 -0.49803495 0.62799667 2.20983714 -2.19263191 -0.37893285
39 0.50441679 -0.82198651 -1.20104497 1.62757545 0.18828034
40 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
41 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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45 -0.01440008 -0.00858106 0.36544829 0.02408404 1.53573928
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47 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
48 0.01060162 0.00726267 -0.24216092 -0.03445979 -0.89585878
49 0.00552943 -0.00708376 -0.01747476 0.01880366 0.00299593
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
51 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
52 0.00552943 -0.00708376 -0.01747476 0.01880366 0.00299593
53 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
54 0.00607909 -0.00609844 -0.02114608 0.01520706 0.00347313
55 0.05045359 -0.06173407 -0.24827119 0.22708590 0.04139342
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
58 0.05045359 -0.06173407 -0.24827119 0.22708590 0.04139342
59 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
60 0.04789256 -0.06592953 -0.22567785 0.24587137 0.04811429
61 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
62 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
63 0.00226398 0.00107630 -0.06408838 -0.00295451 -0.27495799
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 0.00226398 0.00107630 -0.06408838 -0.00295451 -0.27495799
69 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
70 0.00507440 0.00256650 -0.14458713 -0.00794681 -0.61441776
6 7 8 9 10
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2 0.00000000 0.00000000 0.00000000 0.00000000 -0.09148801
3 0.00000000 0.00000000 0.00000000 0.00000000 0.69229466
4 0.00000000 0.00000000 0.00000000 0.00000000 -0.68214445
5 -0.56336700 0.00344160 -0.55417119 -0.01261939 0.00000000
6 0.00344160 0.56336700 -0.01261939 0.55417119 0.00000000
7 0.00000000 0.00000000 0.00000000 0.00000000 -0.63377687
8 2.05283732 -0.01254074 2.01778011 0.04594818 0.00000000
9 -0.01254074 -2.05283732 0.04594818 -2.01778011 0.00000000
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11 -1.07133034 0.00654473 -1.11747915 -0.02544684 0.00000000
12 0.00654473 1.07133034 -0.02544684 1.11747915 0.00000000
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14 0.00000000 0.00000000 0.00000000 0.00000000 -0.00166186
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16 0.00260712 -0.00001593 -0.00286823 -0.00006531 0.00000000
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18 -0.00001593 -0.00260712 -0.00006531 0.00286823 0.00000000
19 0.00000000 0.00000000 0.00000000 0.00000000 -0.01129359
20 0.00000000 0.00000000 0.00000000 0.00000000 -0.08490911
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24 0.00007818 0.01279733 0.00031802 -0.01396576 0.00000000
25 0.00000000 0.00000000 0.00000000 0.00000000 -0.02374284
26 -0.82237545 0.00502387 -0.80734516 -0.01838458 0.00000000
27 0.00224674 0.36777748 -0.00822183 0.36105573 0.00000000
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29 -0.36777748 0.00224674 -0.36105573 -0.00822183 0.00000000
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
31 -0.36897318 0.00225405 -0.35975021 -0.00819210 0.00000000
32 0.00502387 0.82237545 -0.01838458 0.80734516 0.00000000
33 0.00000000 0.00000000 0.00000000 0.00000000 -0.40989775
34 0.00225405 0.36897318 -0.00819210 0.35975021 0.00000000
35 0.00000000 0.00000000 0.00000000 0.00000000 -0.91456122
36 0.00000000 0.00000000 0.00000000 0.00000000 0.16798574
37 0.00000000 0.00000000 0.00000000 0.00000000 0.09148804
38 0.00000000 0.00000000 0.00000000 0.00000000 -0.69229474
39 0.00000000 0.00000000 0.00000000 0.00000000 0.68214442
40 -0.56336716 0.00344160 0.55417101 0.01261939 0.00000000
41 0.00344160 0.56336716 0.01261939 -0.55417101 0.00000000
42 0.00000000 0.00000000 0.00000000 0.00000000 -0.63377681
43 2.05283792 -0.01254074 -2.01777942 -0.04594816 0.00000000
44 -0.01254074 -2.05283792 -0.04594816 2.01777942 0.00000000
45 0.00000000 0.00000000 0.00000000 0.00000000 2.31125549
46 -1.07133068 0.00654473 1.11747881 0.02544683 0.00000000
47 0.00654473 1.07133068 0.02544683 -1.11747881 0.00000000
48 0.00000000 0.00000000 0.00000000 0.00000000 -1.38694194
49 0.00000000 0.00000000 0.00000000 0.00000000 0.00166186
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
51 -0.00260711 0.00001593 -0.00286824 -0.00006531 0.00000000
52 0.00000000 0.00000000 0.00000000 0.00000000 0.00166186
53 0.00001593 0.00260711 -0.00006531 0.00286824 0.00000000
54 0.00000000 0.00000000 0.00000000 0.00000000 0.01129359
55 0.00000000 0.00000000 0.00000000 0.00000000 0.08490913
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 0.01279732 -0.00007818 0.01396578 0.00031802 0.00000000
58 0.00000000 0.00000000 0.00000000 0.00000000 0.08490913
59 -0.00007818 -0.01279732 0.00031802 -0.01396578 0.00000000
60 0.00000000 0.00000000 0.00000000 0.00000000 0.02374283
61 -0.82237569 0.00502387 0.80734488 0.01838457 0.00000000
62 0.00224674 0.36777759 0.00822183 -0.36105561 0.00000000
63 0.00000000 0.00000000 0.00000000 0.00000000 -0.40989771
64 -0.36777759 0.00224674 0.36105561 0.00822183 0.00000000
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
66 -0.36897329 0.00225405 0.35975008 0.00819210 0.00000000
67 0.00502387 0.82237569 0.01838457 -0.80734488 0.00000000
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69 0.00225405 0.36897329 0.00819210 -0.35975008 0.00000000
70 0.00000000 0.00000000 0.00000000 0.00000000 -0.91456112
11 12 13 14 15
1 -2.05787545 -2.12619045 0.00000000 0.00000000 0.03674139
2 -0.87230722 -0.96128063 0.00000000 0.00000000 0.13344376
3 4.52348493 4.90080604 0.00000000 0.00000000 -0.25533439
4 -0.30907698 -0.55890971 0.00000000 0.00000000 0.32864218
5 0.00000000 0.00000000 -1.53759329 -0.03361935 0.00000000
6 0.00000000 0.00000000 0.03361935 -1.53759329 0.00000000
7 -0.11533597 0.14169486 0.00000000 0.00000000 1.58062050
8 0.00000000 0.00000000 5.80433901 0.12691140 0.00000000
9 0.00000000 0.00000000 -0.12691140 5.80433901 0.00000000
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13 -0.13997493 0.14437792 0.00000000 0.00000000 1.30830859
14 -0.03758609 -0.04997445 0.00000000 0.00000000 -0.02244448
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17 -0.03758609 -0.04997445 0.00000000 0.00000000 -0.02244448
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19 -0.05250124 -0.03339546 0.00000000 0.00000000 0.03570021
20 -0.70549902 -0.70143864 0.00000000 0.00000000 0.12926683
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27 0.00000000 0.00000000 0.02220942 -1.01575570 0.00000000
28 -0.07793300 0.09474169 0.00000000 0.00000000 1.03777920
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30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
31 0.00000000 0.00000000 -1.01918044 -0.02228430 0.00000000
32 0.00000000 0.00000000 0.04966176 -2.27129880 0.00000000
33 -0.07793300 0.09474169 0.00000000 0.00000000 1.03777920
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35 -0.16898314 0.20617004 0.00000000 0.00000000 2.31767677
36 -2.05787634 2.12618957 0.00000000 0.00000000 -0.03674139
37 -0.87230763 0.96128027 0.00000000 0.00000000 -0.13344378
38 4.52348699 -4.90080414 0.00000000 0.00000000 0.25533455
39 -0.30907722 0.55890959 0.00000000 0.00000000 -0.32864222
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43 0.00000000 0.00000000 5.80434266 0.12691148 0.00000000
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45 -0.41522575 -0.51618578 0.00000000 0.00000000 -5.96765156
46 0.00000000 0.00000000 -1.02355323 -0.02237991 0.00000000
47 0.00000000 0.00000000 0.02237991 -1.02355323 0.00000000
48 0.13997485 0.14437796 0.00000000 0.00000000 1.30830894
49 -0.03758611 0.04997444 0.00000000 0.00000000 0.02244447
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51 0.00000000 0.00000000 -0.02382897 -0.00052102 0.00000000
52 -0.03758611 0.04997444 0.00000000 0.00000000 0.02244447
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54 -0.05250126 0.03339544 0.00000000 0.00000000 -0.03570019
55 -0.70549931 0.70143833 0.00000000 0.00000000 -0.12926679
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58 -0.70549931 0.70143833 0.00000000 0.00000000 -0.12926679
59 0.00000000 0.00000000 -0.00336947 0.15410392 0.00000000
60 -0.61819401 0.80610414 0.00000000 0.00000000 0.29953704
61 0.00000000 0.00000000 -2.27130022 -0.04966179 0.00000000
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63 0.07793296 0.09474171 0.00000000 0.00000000 1.03777954
64 0.00000000 0.00000000 -1.01575634 -0.02220943 0.00000000
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
66 0.00000000 0.00000000 -1.01918108 -0.02228431 0.00000000
67 0.00000000 0.00000000 0.04966179 -2.27130022 0.00000000
68 0.07793296 0.09474171 0.00000000 0.00000000 1.03777954
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70 0.16898306 0.20617008 0.00000000 0.00000000 2.31767755
16 17 18 19 20
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2 0.00000000 0.00000000 -0.11437048 0.14429276 0.00000000
3 0.00000000 0.00000000 0.60796902 -0.20918026 0.00000000
4 0.00000000 0.00000000 -0.06920140 0.08074572 0.00000000
5 1.60318313 0.00252880 0.00000000 0.00000000 0.35041142
6 -0.00252880 1.60318313 0.00000000 0.00000000 -0.01411982
7 0.00000000 0.00000000 -1.25227329 -0.91206958 0.00000000
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70 0.00000000 0.00000000 1.84768266 1.34772817 0.00000000
21 22 23 24 25
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63 -0.00000270 -0.00041932 0.00000000 0.00000000 -0.16052809
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61 62 63 64 65
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2 2.05527401 2.20453383 0.00000000 0.00000000 0.00000000
3 6.00316127 6.80920425 0.00000000 0.00000000 0.00000000
4 2.44438853 2.64566546 0.00000000 0.00000000 0.00000000
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8 0.00000000 0.00000000 6.28694987 0.54938050 6.50807864
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10 3.07969039 -1.53588454 0.00000000 0.00000000 0.00000000
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38 6.00318882 -6.80918202 0.00000000 0.00000000 0.00000000
39 2.44439916 -2.64565639 0.00000000 0.00000000 0.00000000
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52 0.35475243 -0.45400195 0.00000000 0.00000000 0.00000000
53 0.00000000 0.00000000 -0.00138939 0.01589980 -0.00120514
54 0.40061646 -0.34273343 0.00000000 0.00000000 0.00000000
55 -0.57313874 0.71956742 0.00000000 0.00000000 0.00000000
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 0.00000000 0.00000000 -0.01479935 -0.00129323 -0.01886936
58 -0.57313874 0.71956742 0.00000000 0.00000000 0.00000000
59 0.00000000 0.00000000 0.00129323 -0.01479935 0.00110273
60 -0.61297866 0.61067833 0.00000000 0.00000000 0.00000000
61 0.00000000 0.00000000 -3.54011436 -0.30935029 3.62972187
62 0.00000000 0.00000000 0.13834566 -1.58318727 -0.09486377
63 0.76707867 0.35994813 0.00000000 0.00000000 0.00000000
64 0.00000000 0.00000000 -1.58318727 -0.13834566 1.62326097
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
66 0.00000000 0.00000000 -1.57668578 -0.13777753 1.63095276
67 0.00000000 0.00000000 0.30935029 -3.54011436 -0.21212185
68 0.76707867 0.35994813 0.00000000 0.00000000 0.00000000
69 0.00000000 0.00000000 0.13777753 -1.57668578 -0.09531328
70 1.73271590 0.85351765 0.00000000 0.00000000 0.00000000
66 67 68 69 70
1 -0.00000000 4.96042683 2.32492527 -54.42514027 54.50907905
2 0.00000000 -1.08476598 -0.49334894 26.39722344 -26.32006828
3 0.00000000 -3.28198406 -1.63454625 32.01612150 -32.36655082
4 0.00000000 -1.31738379 -0.47919809 15.36832111 -15.18529941
5 0.05821700 0.00000000 0.00000000 0.00000000 0.00000000
6 0.99617980 0.00000000 0.00000000 0.00000000 0.00000000
7 0.00000000 -0.96384632 1.10362124 0.11630570 0.05264213
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12 0.50342424 0.00000000 0.00000000 0.00000000 0.00000000
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16 -0.00120514 0.00000000 0.00000000 0.00000000 0.00000000
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18 -0.02062170 0.00000000 0.00000000 0.00000000 0.00000000
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26 0.21212251 0.00000000 0.00000000 0.00000000 0.00000000
27 1.62326604 0.00000000 0.00000000 0.00000000 0.00000000
28 0.00000000 -1.49704687 1.66571399 0.09914895 0.05477108
29 0.09486407 0.00000000 0.00000000 0.00000000 0.00000000
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
31 0.09531358 0.00000000 0.00000000 0.00000000 0.00000000
32 3.62973322 0.00000000 0.00000000 0.00000000 0.00000000
33 0.00000000 -1.49704687 1.66571399 0.09914895 0.05477108
34 1.63095781 0.00000000 0.00000000 0.00000000 0.00000000
35 0.00000000 -3.31719469 3.75308291 0.18497692 0.07912671
36 0.00000000 4.96041978 -2.32492688 -54.42516409 -54.50905527
37 0.00000000 -1.08476444 0.49334929 26.39723494 26.32005675
38 0.00000000 -3.28197924 1.63454734 32.01613565 32.36653683
39 0.00000000 -1.31738208 0.47919850 15.36832774 15.18529270
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41 -0.99617681 0.00000000 0.00000000 0.00000000 0.00000000
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43 0.38033256 0.00000000 0.00000000 0.00000000 0.00000000
44 6.50805849 0.00000000 0.00000000 0.00000000 0.00000000
45 0.00000000 -6.01051892 -6.81438326 0.41722863 -0.18473128
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47 -0.50342280 0.00000000 0.00000000 0.00000000 0.00000000
48 0.00000000 0.44551521 0.63539848 -0.01989431 -0.01623886
49 0.00000000 -0.20822477 0.07673446 -3.53027072 -3.50918399
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
51 -0.00120514 0.00000000 0.00000000 0.00000000 0.00000000
52 0.00000000 -0.20822477 0.07673446 -3.53027072 -3.50918399
53 -0.02062176 0.00000000 0.00000000 0.00000000 0.00000000
54 0.00000000 -0.23121286 0.14349187 -3.49642108 -3.55635107
55 0.00000000 0.31966106 -0.14147918 -3.25990900 -3.36955537
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 0.00110273 0.00000000 0.00000000 0.00000000 0.00000000
58 0.00000000 0.31966106 -0.14147918 -3.25990900 -3.36955537
59 0.01886936 0.00000000 0.00000000 0.00000000 0.00000000
60 0.00000000 0.36108024 -0.21792197 -3.33914043 -3.27183592
61 -0.21212185 0.00000000 0.00000000 0.00000000 0.00000000
62 -1.62326097 0.00000000 0.00000000 0.00000000 0.00000000
63 0.00000000 1.49704850 1.66571207 -0.09914893 0.05477112
64 -0.09486377 0.00000000 0.00000000 0.00000000 0.00000000
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
66 -0.09531328 0.00000000 0.00000000 0.00000000 0.00000000
67 -3.62972187 0.00000000 0.00000000 0.00000000 0.00000000
68 0.00000000 1.49704850 1.66571207 -0.09914893 0.05477112
69 -1.63095276 0.00000000 0.00000000 0.00000000 0.00000000
70 0.00000000 3.31719835 3.75307866 -0.18497689 0.07912678
---------------------------------------
UHF spin-up orbital energies
---------------------------------------
1
1 -0.52763548
2 -0.47335680
3 0.24432509
4 0.25845336
5 0.40531415
6 0.43760461
7 0.43760461
8 0.52206366
9 0.52206366
10 0.71650573
11 1.07704193
12 1.17286432
13 1.78980665
14 1.78980665
15 1.83967517
16 1.85020938
17 1.85020938
18 1.90109090
19 2.01321067
20 2.04287271
21 2.04287271
22 2.06509821
23 2.06509821
24 2.07193249
25 2.07193249
26 2.12837580
27 2.12837580
28 2.46329190
29 3.08250831
30 3.09028552
31 4.41817531
32 4.41817531
33 4.45849983
34 4.45849983
35 4.52867976
36 4.54431816
37 6.05591941
38 6.05591941
39 6.05614615
40 6.05614615
41 6.05618970
42 6.05618970
43 6.05626780
44 6.05626780
45 6.05627584
46 6.05627584
47 6.05893552
48 6.05893552
49 6.06160411
50 6.09005745
51 8.06430020
52 8.09958357
53 8.09958357
54 8.12060625
55 8.12060625
56 8.12496334
57 8.12496334
58 8.15422977
59 8.15422977
60 8.34119504
61 9.64529777
62 9.65617690
63 9.69687082
64 9.69687082
65 9.71512707
66 9.71512707
67 9.74265999
68 9.78327734
69 22.52991616
70 22.64148793
---------------------------------------
UHF spin-down orbital energies
---------------------------------------
1
1 0.02262729
2 0.08688848
3 0.34868606
4 0.36502694
5 0.49063426
6 0.50349330
7 0.50349330
8 0.59002808
9 0.59002808
10 0.78128509
11 1.17932523
12 1.26396060
13 1.86064661
14 1.86064661
15 1.90462434
16 1.91715414
17 1.91715414
18 1.96755132
19 2.06351301
20 2.08900090
21 2.08900090
22 2.11023060
23 2.11023060
24 2.11698486
25 2.11698486
26 2.17399395
27 2.17399395
28 2.50912176
29 3.15880632
30 3.16415899
31 4.46715549
32 4.46715549
33 4.50671832
34 4.50671832
35 4.57529739
36 4.59187033
37 6.08790425
38 6.08790425
39 6.08810834
40 6.08810834
41 6.08823581
42 6.08823581
43 6.08824466
44 6.08824466
45 6.08825199
46 6.08825199
47 6.09085312
48 6.09085312
49 6.09369553
50 6.12182611
51 8.10941589
52 8.14440113
53 8.14440113
54 8.16521823
55 8.16521823
56 8.16953141
57 8.16953141
58 8.19857243
59 8.19857243
60 8.38436755
61 9.70412148
62 9.71769428
63 9.74044645
64 9.74044645
65 9.75847970
66 9.75847970
67 9.78938835
68 9.82672953
69 22.54216151
70 22.65376556
Total CPU time for UHF = 1.309 seconds
AO to MO transformation... Please be patient
Total CPU time for AO to MO transformation = 15.084 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 | 0.735691 | 20.019162 |
| 2 | 0.745597 | 20.288724 |
| 3 | 0.805485 | 21.918358 |
| 4 | 0.811228 | 22.074635 |
| 5 | 0.909682 | 24.753705 |
| 6 | 0.932617 | 25.377799 |
| 7 | 0.932617 | 25.377799 |
| 8 | 0.973213 | 26.482461 |
| 9 | 0.978093 | 26.615260 |
| 10 | 0.978093 | 26.615260 |
| 11 | 1.054519 | 28.694911 |
| 12 | 1.054519 | 28.694911 |
| 13 | 1.084268 | 29.504440 |
| 14 | 1.084268 | 29.504440 |
| 15 | 1.228887 | 33.439722 |
| 16 | 1.273232 | 34.646415 |
| 17 | 1.585042 | 43.131186 |
| 18 | 1.621650 | 44.127349 |
| 19 | 1.707433 | 46.461627 |
| 20 | 1.744918 | 47.481632 |
-------------------------------------------------------------
*** 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| -14.357693 0.615720| 0.075391 -0.802154| 0.962819 0.981451| -14.285105 -0.171555|
| 2| -12.880695 2.364356| 0.008235 -0.815570| 0.964372 0.980869| -12.872753 1.564390|
| 3| 6.648424 9.488231| -0.159442 -0.881076| 0.994012 0.973014| 6.489937 8.630932|
| 4| 7.032874 9.932889| -0.135799 -1.019088| 0.994882 0.968589| 6.897771 8.945811|
| 5| 11.029160 13.350838| -0.370537 -0.758382| 0.987588 0.972785| 10.663222 12.613096|
| 6| 11.907828 13.700750| -0.295831 -0.570458| 0.990297 0.979453| 11.614867 13.142014|
| 7| 11.907828 13.700750| -0.295831 -0.570458| 0.990297 0.979453| 11.614867 13.142014|
| 8| 14.206076 16.055482| -0.334479 -0.640221| 0.989122 0.974652| 13.875236 15.431489|
| 9| 14.206076 16.055482| -0.334479 -0.640221| 0.989122 0.974652| 13.875236 15.431489|
| 10| 19.497114 21.259850| -0.452087 -0.848990| 0.983511 0.919344| 19.052481 20.479336|
| 11| 29.307804 32.091074| 0.531121 3.323711| 0.191783 0.049726| 29.409664 32.256348|
| 12| 31.915264 34.394120| -0.589090 -0.289900| 0.708533 0.255887| 31.497874 34.319938|
| 13| 48.703120 50.630773| -0.958518 -1.154973| 0.569293 0.480067| 48.157443 50.076308|
| 14| 48.703120 50.630773| -0.958518 -1.154973| 0.569293 0.480067| 48.157443 50.076308|
| 15| 50.060111 51.827468| -0.836164 -1.061328| 0.853216 0.731504| 49.346683 51.051102|
| 16| 50.346762 52.168421| -0.849661 -1.027060| 0.919937 0.901771| 49.565127 51.242248|
| 17| 50.346762 52.168421| -0.849661 -1.027060| 0.919937 0.901771| 49.565127 51.242248|
| 18| 51.731318 53.539798| -0.749981 -0.959521| 0.685084 0.606068| 51.217519 52.958263|
| 19| 54.782253 56.151049| 0.088380 0.219545| 0.424849 0.141644| 54.819801 56.182147|
| 20| 55.589398 56.844610| -0.501597 -0.581382| 0.891052 0.909881| 55.142448 56.315621|
| 21| 55.589398 56.844610| -0.501597 -0.581382| 0.891052 0.909881| 55.142448 56.315621|
| 22| 56.194185 57.422299| -0.571786 -0.671956| 0.954230 0.949336| 55.648569 56.784387|
| 23| 56.194185 57.422299| -0.571786 -0.671956| 0.954230 0.949336| 55.648569 56.784387|
| 24| 56.380155 57.606092| -0.570128 -0.670084| 0.953133 0.948104| 55.836747 56.970783|
| 25| 56.380155 57.606092| -0.570128 -0.670084| 0.953133 0.948104| 55.836747 56.970783|
| 26| 57.916055 59.157388| -0.672690 -0.767415| 0.894648 0.914468| 57.314235 58.455612|
| 27| 57.916055 59.157388| -0.672690 -0.767415| 0.894648 0.914468| 57.314235 58.455612|
| 28| 67.029587 68.276681| -1.015722 -0.765618| 0.736378 0.357047| 66.281631 68.003319|
| 29| 83.879324 85.955498| -1.028392 -0.874980| 0.387711 0.326556| 83.480605 85.669768|
| 30| 84.090952 86.101152| 0.318096 -0.014429| 0.487534 0.492143| 84.246035 86.094050|
| 31| 120.224674 121.557492| -0.546724 -0.663024| 0.768228 0.782275| 119.804665 121.038825|
| 32| 120.224674 121.557492| -0.546724 -0.663024| 0.768228 0.782275| 119.804665 121.038825|
| 33| 121.321960 122.634052| -0.670840 -0.686688| 0.812132 0.738739| 120.777150 122.126768|
| 34| 121.321960 122.634052| -0.670840 -0.686688| 0.812132 0.738739| 120.777150 122.126768|
| 35| 123.231653 124.500184| -0.526427 -0.547776| 0.850594 0.858259| 122.783878 124.030050|
| 36| 123.657196 124.951156| -0.519699 -0.527744| 0.796418 0.731402| 123.243298 124.565164|
| 37| 164.789961 165.660313| -0.773328 -0.812082| 0.959515 0.957323| 164.047941 164.882888|
| 38| 164.789961 165.660313| -0.773328 -0.812082| 0.959515 0.957323| 164.047941 164.882888|
| 39| 164.796131 165.665866| -0.773839 -0.812543| 0.959492 0.957308| 164.053639 164.888013|
| 40| 164.796131 165.665866| -0.773839 -0.812543| 0.959492 0.957308| 164.053639 164.888013|
| 41| 164.797316 165.669335| -0.753774 -0.811969| 0.906230 0.878954| 164.114223 164.955651|
| 42| 164.797316 165.669335| -0.753774 -0.811969| 0.906230 0.878954| 164.114223 164.955651|
| 43| 164.799441 165.669576| -0.774097 -0.813186| 0.960006 0.957837| 164.056304 164.890676|
| 44| 164.799441 165.669576| -0.774097 -0.813186| 0.960006 0.957837| 164.056304 164.890676|
| 45| 164.799660 165.669775| -0.774073 -0.813160| 0.960005 0.957835| 164.056546 164.890902|
| 46| 164.799660 165.669775| -0.774073 -0.813160| 0.960005 0.957835| 164.056546 164.890902|
| 47| 164.872033 165.740555| -0.759461 -0.796175| 0.956270 0.954320| 164.145783 164.980750|
| 48| 164.872033 165.740555| -0.759461 -0.796175| 0.956270 0.954320| 164.145783 164.980750|
| 49| 164.944649 165.817901| -0.727280 -0.769414| 0.940000 0.940977| 164.261006 165.093901|
| 50| 165.718904 166.583373| -0.785862 -0.872415| 0.926861 0.776939| 164.990519 165.905560|
| 51| 219.440786 220.668446| -1.837771 -1.917202| 0.889601 0.885126| 217.805903 218.971481|
| 52| 220.400895 221.620443| -2.073608 -2.169210| 0.828271 0.823339| 218.683387 219.834447|
| 53| 220.400895 221.620443| -2.073608 -2.169210| 0.828271 0.823339| 218.683387 219.834447|
| 54| 220.972951 222.186905| -2.209336 -2.305202| 0.867975 0.861112| 219.055302 220.201868|
| 55| 220.972951 222.186905| -2.209336 -2.305202| 0.867975 0.861112| 219.055302 220.201868|
| 56| 221.091514 222.304273| -2.225316 -2.321969| 0.866025 0.859003| 219.164334 220.309693|
| 57| 221.091514 222.304273| -2.225316 -2.321969| 0.866025 0.859003| 219.164334 220.309693|
| 58| 221.887894 223.094519| -2.251503 -2.344992| 0.849953 0.833220| 219.974222 221.140625|
| 59| 221.887894 223.094519| -2.251503 -2.344992| 0.849953 0.833220| 219.974222 221.140625|
| 60| 226.975478 228.150262| -4.659151 -1.615926| 0.113841 0.098014| 226.445077 227.991879|
| 61| 262.461921 264.062596| -2.484652 -2.326381| 0.717110 0.570518| 260.680151 262.735353|
| 62| 262.757957 264.431930| -2.260494 -2.667519| 0.352064 0.684635| 261.962120 262.605653|
| 63| 263.865295 265.051048| -1.686789 -1.754198| 0.910078 0.910513| 262.330186 263.453829|
| 64| 263.865295 265.051048| -1.686789 -1.754198| 0.910078 0.910513| 262.330186 263.453829|
| 65| 264.362073 265.541758| -1.719681 -1.759281| 0.866679 0.824795| 262.871662 264.090711|
| 66| 264.362073 265.541758| -1.719681 -1.759281| 0.866679 0.824795| 262.871662 264.090711|
| 67| 265.111282 266.382825| -1.882816 -2.048531| 0.854828 0.867984| 263.501797 264.604733|
| 68| 266.216536 267.398931| -1.805550 -1.895869| 0.898639 0.901609| 264.593999 265.689598|
| 69| 613.070245 613.403459| -0.963823 -0.967625| 0.967231 0.966982| 612.138006 612.467782|
| 70| 616.106268 616.440359| -1.077901 -1.082679| 0.959134 0.958789| 615.072417 615.402299|
--------------------------------------------------------------------------------------------------------------------------------
UG0W0 HOMO energy: 0.000000 eV
UG0W0 LUMO energy: -0.171555 eV
UG0W0 HOMO-LUMO gap : -0.171555 eV
--------------------------------------------------------------------------------------------------------------------------------
RPA@UG0W0 total energy : -1.025857 au
RPA@UG0W0 correlation energy: -0.028563 au
GM@UG0W0 total energy : -1.051968 au
GM@UG0W0 correlation energy: -0.054674 au
--------------------------------------------------------------------------------------------------------------------------------
-------------------------------------------------------------
BSE@UGW calculation: spin-flip manifold
-------------------------------------------------------------
| State | Excitation energy (au) | Excitation energy (eV) |
-------------------------------------------------------------
| 1 | 0.016428 | 0.447041 |
| 2 | 0.024456 | 0.665477 |
| 3 | 0.317902 | 8.650564 |
| 4 | 0.328161 | 8.929721 |
| 5 | 0.453901 | 12.351276 |
| 6 | 0.454454 | 12.366332 |
| 7 | 0.581923 | 15.834938 |
| 8 | 0.581923 | 15.834938 |
| 9 | 0.591389 | 16.092509 |
| 10 | 0.597784 | 16.266523 |
| 11 | 0.597784 | 16.266523 |
| 12 | 0.625954 | 17.033076 |
| 13 | 0.641696 | 17.461433 |
| 14 | 0.643885 | 17.521008 |
| 15 | 0.825311 | 22.457846 |
| 16 | 0.825311 | 22.457846 |
| 17 | 0.844000 | 22.966398 |
| 18 | 0.844000 | 22.966398 |
| 19 | 0.939324 | 25.560307 |
| 20 | 0.983934 | 26.774210 |
-------------------------------------------------------------
-------------------------------------------------------------
Excitation n. 1: 0.447041 eV f = 0.0000 <S**2> = 0.0051
-------------------------------------------------------------
1A -> 2B = -0.512456
1A -> 4B = -0.258317
2A -> 1B = 0.764032
2A -> 3B = 0.273000
-------------------------------------------------------------
Excitation n. 2: 0.665477 eV f = 0.0000 <S**2> = 1.9965
-------------------------------------------------------------
1A -> 1B = 0.660999
1A -> 3B = 0.253278
2A -> 2B = -0.630965
2A -> 4B = -0.298289
-------------------------------------------------------------
Excitation n. 3: 8.650564 eV f = 0.0000 <S**2> = 0.1870
-------------------------------------------------------------
1A -> 1B = 0.701225
1A -> 5B = 0.157544
2A -> 2B = 0.687242
-------------------------------------------------------------
Excitation n. 4: 8.929721 eV f = 0.0000 <S**2> = 0.2138
-------------------------------------------------------------
1A -> 2B = -0.733674
1A -> 4B = -0.194415
2A -> 1B = -0.615680
2A -> 5B = -0.179654
-------------------------------------------------------------
Excitation n. 5: 12.351276 eV f = 0.0000 <S**2> = 1.0012
-------------------------------------------------------------
1A -> 1B = 0.251356
1A -> 3B = -0.572237
2A -> 2B = -0.312319
2A -> 4B = 0.700151
-------------------------------------------------------------
Excitation n. 6: 12.366332 eV f = 0.0000 <S**2> = 0.9741
-------------------------------------------------------------
1A -> 2B = -0.375983
1A -> 4B = 0.491447
2A -> 1B = 0.187177
2A -> 3B = -0.746601
-------------------------------------------------------------
Excitation n. 7: 15.834938 eV f = 0.0000 <S**2> = 1.0000
-------------------------------------------------------------
1A -> 8B = 0.493612
2A -> 6B = -0.866218
-------------------------------------------------------------
Excitation n. 8: 15.834938 eV f = 0.0000 <S**2> = 1.0000
-------------------------------------------------------------
1A -> 9B = 0.493612
2A -> 7B = -0.866218
-------------------------------------------------------------
Excitation n. 9: 16.092509 eV f = 0.0000 <S**2> = 0.9473
-------------------------------------------------------------
1A -> 2B = -0.209814
1A -> 10B = 0.255322
2A -> 5B = 0.940248
-------------------------------------------------------------
Excitation n. 10: 16.266523 eV f = 0.0000 <S**2> = 1.0000
-------------------------------------------------------------
1A -> 6B = -0.753621
2A -> 8B = 0.653130
-------------------------------------------------------------
Excitation n. 11: 16.266523 eV f = 0.0000 <S**2> = 1.0000
-------------------------------------------------------------
1A -> 7B = 0.753621
2A -> 9B = -0.653130
-------------------------------------------------------------
Excitation n. 12: 17.033076 eV f = 0.0000 <S**2> = 0.9956
-------------------------------------------------------------
1A -> 3B = 0.292369
1A -> 5B = 0.855058
2A -> 2B = -0.176770
2A -> 4B = 0.241299
2A -> 10B = 0.287401
-------------------------------------------------------------
Excitation n. 13: 17.461433 eV f = 0.0000 <S**2> = 0.8362
-------------------------------------------------------------
1A -> 3B = -0.715233
1A -> 5B = 0.352421
2A -> 4B = -0.579242
2A -> 10B = 0.162054
-------------------------------------------------------------
Excitation n. 14: 17.521008 eV f = 0.0000 <S**2> = 0.8773
-------------------------------------------------------------
1A -> 2B = -0.114477
1A -> 4B = 0.795291
2A -> 3B = 0.590157
-------------------------------------------------------------
Excitation n. 15: 22.457846 eV f = 0.0000 <S**2> = 1.0000
-------------------------------------------------------------
1A -> 6B = 0.655457
2A -> 8B = 0.754528
-------------------------------------------------------------
Excitation n. 16: 22.457846 eV f = 0.0000 <S**2> = 1.0000
-------------------------------------------------------------
1A -> 7B = -0.655457
2A -> 9B = -0.754528
-------------------------------------------------------------
Excitation n. 17: 22.966398 eV f = 0.0000 <S**2> = 1.0000
-------------------------------------------------------------
1A -> 8B = 0.867202
2A -> 6B = 0.496388
-------------------------------------------------------------
Excitation n. 18: 22.966398 eV f = 0.0000 <S**2> = 1.0000
-------------------------------------------------------------
1A -> 9B = 0.867202
2A -> 7B = 0.496388
-------------------------------------------------------------
Excitation n. 19: 25.560307 eV f = 0.0000 <S**2> = 0.9962
-------------------------------------------------------------
1A -> 5B = -0.327912
2A -> 10B = 0.933962
-------------------------------------------------------------
Excitation n. 20: 26.774210 eV f = 0.0000 <S**2> = 0.9965
-------------------------------------------------------------
1A -> 10B = 0.953519
2A -> 5B = -0.257215
2A -> 11B = -0.102569
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 = -0.9972938078
-------------------------------------------------------------------------------
Total CPU time for G0W0 = 0.511 seconds
Total CPU time for QuAcK = 17.986 seconds
Reference in New Issue Copy Permalink