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sfBSE/output/H2/SF-BSE/h2_sf_bse_57.out

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H2 output
2021-01-19 14:09:55 +01:00
210 significant shell pairs computed in 0.000113 seconds
0
Computed Electron repulsion integrals Integrals in parallel in 3.027543 seconds
******************************************************************************************
* QuAcK QuAcK QuAcK *
* __ __ __ __ __ __ __ __ __ *
* <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ *
* ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / *
*|--------------------------------------------------------------------------------------|*
******************************************************************************************
----------------------
Number of atoms 2
----------------------
----------------------
Number of spin-up electron 2
Number of spin-down electron 0
Total number of electron 2
----------------------
----------------------
Number of core electron 0
Number of Rydberg electron 0
----------------------
------------------
Molecular geometry
------------------
Atom n. 1
Z = 1.0000000000
Atom coordinates: 0.0000000000 0.0000000000 0.0000000000
Atom n. 2
Z = 1.0000000000
Atom coordinates: 0.0000000000 0.0000000000 6.2360962140
------------------
Nuclear repulsion energy = 0.1603567305
------------------
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 = 0.909 seconds
Lowdin orthogonalization
************************************************
* Unrestricted Hartree-Fock calculation *
************************************************
----------------------------------------------------------
| # | E(UHF) | Ex(UHF) | Conv |
----------------------------------------------------------
| 1 | -0.9921104126 | -0.6229967673 | 1.000000 |
| 2 | -0.9987828106 | -0.6253929225 | 0.014483 |
| 3 | -0.9995293346 | -0.6257274077 | 0.005911 |
| 4 | -0.9996310719 | -0.6258271467 | 0.002372 |
| 5 | -0.9996460007 | -0.6258657297 | 0.000944 |
| 6 | -0.9996482489 | -0.6258812386 | 0.000374 |
| 7 | -0.9996485910 | -0.6258874622 | 0.000148 |
| 8 | -0.9996486433 | -0.6258899467 | 0.000059 |
| 9 | -0.9996486513 | -0.6258909347 | 0.000023 |
| 10 | -0.9996486526 | -0.6258913266 | 0.000009 |
| 11 | -0.9996486528 | -0.6258914818 | 0.000004 |
| 12 | -0.9996486528 | -0.6258915432 | 0.000001 |
| 13 | -0.9996486528 | -0.6258915674 | 0.000001 |
| 14 | -0.9996486528 | -0.6258915770 | 0.000000 |
| 15 | -0.9996486528 | -0.6258915808 | 0.000000 |
----------------------------------------------------------
-------------------------------------------------
Summary
-------------------------------------------------
One-electron energy: -1.3199695555 au
One-electron a energy: -1.3199695555 au
One-electron b energy: 0.0000000000 au
Kinetic energy: 1.0020617175 au
Kinetic a energy: 1.0020617175 au
Kinetic b energy: 0.0000000000 au
Potential energy: -2.3220312730 au
Potential a energy: -2.3220312730 au
Potential b energy: 0.0000000000 au
-------------------------------------------------
Two-electron energy: 0.1599641722 au
Two-electron aa energy: 0.1599641722 au
Two-electron ab energy: 0.0000000000 au
Two-electron bb energy: 0.0000000000 au
Hartree energy: 0.7858557530 au
Hartree aa energy: 0.7858557530 au
Hartree ab energy: 0.0000000000 au
Hartree bb energy: 0.0000000000 au
Exchange energy: -0.6258915808 au
Exchange a energy: -0.6258915808 au
Exchange b energy: 0.0000000000 au
-------------------------------------------------
Electronic energy: -1.1600053833 au
Nuclear repulsion: 0.1603567305 au
UHF energy: -0.9996486528 au
-------------------------------------------------
UHF HOMO a energy: -13.389914 eV
UHF LUMO a energy: 6.252522 eV
UHF HOMOa-LUMOa gap: 19.642435 eV
-------------------------------------------------
UHF HOMO b energy: 0.000000 eV
UHF LUMO b energy: 0.813505 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 -0.70504572 0.72535704 0.00185776 0.08198986 -0.10094016
2 0.00353651 -0.00337872 -0.14565779 0.19097165 -0.04091137
3 0.00602293 -0.00467677 1.66805397 -1.94932119 0.51430390
4 0.00505459 0.00139504 -1.25127145 1.59195737 -0.29193083
5 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
6 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
7 -0.00040873 -0.00032110 -0.03146220 -0.04814340 0.56113875
8 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
9 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
10 0.00110646 0.00076491 0.11090210 0.17017691 -2.03002376
11 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
12 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
13 -0.00114287 -0.00119192 -0.07917111 -0.11725297 1.06741753
14 -0.00050637 0.00050837 -0.01585465 0.01722301 -0.00480071
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
16 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
17 -0.00050637 0.00050837 -0.01585465 0.01722301 -0.00480071
18 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
19 -0.00049253 0.00051635 -0.01631773 0.01640463 -0.00848291
20 -0.00058397 0.00073732 -0.17818487 0.20245809 -0.06756536
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
22 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
23 -0.00058397 0.00073732 -0.17818487 0.20245809 -0.06756536
24 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
25 -0.00076190 0.00057198 -0.17759475 0.20410574 -0.05196045
26 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
27 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
28 -0.00023147 -0.00016976 -0.02019894 -0.03106284 0.36627778
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 -0.00023147 -0.00016976 -0.02019894 -0.03106284 0.36627778
34 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
35 -0.00055552 -0.00041415 -0.04483782 -0.06892216 0.82034728
36 -0.70504478 -0.72535816 0.00185762 -0.08198988 -0.10094014
37 0.00353648 0.00337872 -0.14565773 -0.19097169 -0.04091150
38 0.00602292 0.00467668 1.66805333 1.94932160 0.51430507
39 0.00505474 -0.00139480 -1.25127094 -1.59195767 -0.29193170
40 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
41 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
42 0.00040869 -0.00032117 0.03146223 -0.04814318 -0.56113856
43 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
44 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
45 -0.00110633 0.00076516 -0.11090222 0.17017611 2.03002307
46 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
47 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
48 0.00114273 -0.00119210 0.07917118 -0.11725255 -1.06741705
49 -0.00050637 -0.00050837 -0.01585465 -0.01722301 -0.00480071
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
51 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
52 -0.00050637 -0.00050837 -0.01585465 -0.01722301 -0.00480071
53 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
54 -0.00049253 -0.00051635 -0.01631773 -0.01640464 -0.00848292
55 -0.00058398 -0.00073732 -0.17818481 -0.20245814 -0.06756549
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
58 -0.00058398 -0.00073732 -0.17818481 -0.20245814 -0.06756549
59 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
60 -0.00076190 -0.00057198 -0.17759469 -0.20410579 -0.05196056
61 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
62 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
63 0.00023145 -0.00016981 0.02019896 -0.03106270 -0.36627766
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 0.00023145 -0.00016981 0.02019896 -0.03106270 -0.36627766
69 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
70 0.00055546 -0.00041426 0.04483787 -0.06892183 -0.82034700
6 7 8 9 10
1 0.00000000 0.00000000 0.00000000 0.00000000 -0.00022243
2 0.00000000 0.00000000 0.00000000 0.00000000 0.04623269
3 0.00000000 0.00000000 0.00000000 0.00000000 -0.51087329
4 0.00000000 0.00000000 0.00000000 0.00000000 0.50497292
5 0.52631389 -0.04295947 0.43444484 0.25859287 0.00000000
6 -0.04295947 -0.52631389 -0.25859287 0.43444484 0.00000000
7 0.00000000 0.00000000 0.00000000 0.00000000 0.43712531
8 -1.90051060 0.15512592 -1.56770174 -0.93313686 0.00000000
9 0.15512592 1.90051060 0.93313686 -1.56770174 0.00000000
10 0.00000000 0.00000000 0.00000000 0.00000000 -1.57211119
11 1.05951879 -0.08648141 0.90619908 0.53939327 0.00000000
12 -0.08648141 -1.05951879 -0.53939327 0.90619908 0.00000000
13 0.00000000 0.00000000 0.00000000 0.00000000 1.04151649
14 0.00000000 0.00000000 0.00000000 0.00000000 0.00221952
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
16 -0.00043568 0.00003556 0.00036173 0.00021531 0.00000000
17 0.00000000 0.00000000 0.00000000 0.00000000 0.00221952
18 0.00003556 0.00043568 -0.00021531 0.00036173 0.00000000
19 0.00000000 0.00000000 0.00000000 0.00000000 0.00705920
20 0.00000000 0.00000000 0.00000000 0.00000000 0.05628220
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
22 0.00186503 -0.00015223 -0.00154053 -0.00091697 0.00000000
23 0.00000000 0.00000000 0.00000000 0.00000000 0.05628220
24 -0.00015223 -0.00186503 0.00091697 -0.00154053 0.00000000
25 0.00000000 0.00000000 0.00000000 0.00000000 0.03390077
26 0.76675296 -0.06258490 0.63151790 0.37589588 0.00000000
27 -0.02798882 -0.34290235 -0.16810575 0.28242339 0.00000000
28 0.00000000 0.00000000 0.00000000 0.00000000 0.28218200
29 0.34290235 -0.02798882 0.28242339 0.16810575 0.00000000
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
31 0.34304019 -0.02800007 0.28230821 0.16803719 0.00000000
32 -0.06258490 -0.76675296 -0.37589588 0.63151790 0.00000000
33 0.00000000 0.00000000 0.00000000 0.00000000 0.28218200
34 -0.02800007 -0.34304019 -0.16803719 0.28230821 0.00000000
35 0.00000000 0.00000000 0.00000000 0.00000000 0.62962895
36 0.00000000 0.00000000 0.00000000 0.00000000 0.00022245
37 0.00000000 0.00000000 0.00000000 0.00000000 -0.04623262
38 0.00000000 0.00000000 0.00000000 0.00000000 0.51087278
39 0.00000000 0.00000000 0.00000000 0.00000000 -0.50497272
40 0.52631160 -0.04295928 -0.43444694 -0.25859412 0.00000000
41 -0.04295928 -0.52631160 0.25859412 -0.43444694 0.00000000
42 0.00000000 0.00000000 0.00000000 0.00000000 0.43712564
43 -1.90050237 0.15512525 1.56770934 0.93314138 0.00000000
44 0.15512525 1.90050237 -0.93314138 1.56770934 0.00000000
45 0.00000000 0.00000000 0.00000000 0.00000000 -1.57211239
46 1.05951399 -0.08648102 -0.90620328 -0.53939577 0.00000000
47 -0.08648102 -1.05951399 0.53939577 -0.90620328 0.00000000
48 0.00000000 0.00000000 0.00000000 0.00000000 1.04151706
49 0.00000000 0.00000000 0.00000000 0.00000000 -0.00221951
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
51 0.00043568 -0.00003556 0.00036173 0.00021531 0.00000000
52 0.00000000 0.00000000 0.00000000 0.00000000 -0.00221951
53 -0.00003556 -0.00043568 -0.00021531 0.00036173 0.00000000
54 0.00000000 0.00000000 0.00000000 0.00000000 -0.00705920
55 0.00000000 0.00000000 0.00000000 0.00000000 -0.05628212
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 -0.00186505 0.00015223 -0.00154052 -0.00091696 0.00000000
58 0.00000000 0.00000000 0.00000000 0.00000000 -0.05628212
59 0.00015223 0.00186505 0.00091696 -0.00154052 0.00000000
60 0.00000000 0.00000000 0.00000000 0.00000000 -0.03390072
61 0.76674964 -0.06258463 -0.63152096 -0.37589770 0.00000000
62 -0.02798870 -0.34290086 0.16810656 -0.28242476 0.00000000
63 0.00000000 0.00000000 0.00000000 0.00000000 0.28218222
64 0.34290086 -0.02798870 -0.28242476 -0.16810656 0.00000000
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
66 0.34303871 -0.02799995 -0.28230958 -0.16803800 0.00000000
67 -0.06258463 -0.76674964 0.37589770 -0.63152096 0.00000000
68 0.00000000 0.00000000 0.00000000 0.00000000 0.28218222
69 -0.02799995 -0.34303871 0.16803800 -0.28230958 0.00000000
70 0.00000000 0.00000000 0.00000000 0.00000000 0.62962944
11 12 13 14 15
1 2.11231362 2.01382852 0.02981774 0.00000000 0.00000000
2 0.91354532 0.95953730 -0.04491152 0.00000000 0.00000000
3 -4.87672089 -4.83416246 -0.05385390 0.00000000 0.00000000
4 0.44705467 0.65307974 0.04799484 0.00000000 0.00000000
5 0.00000000 0.00000000 0.00000000 -1.29670003 0.92437939
6 0.00000000 0.00000000 0.00000000 0.92437939 1.29670003
7 -0.09046057 0.04648421 -1.54628913 0.00000000 0.00000000
8 0.00000000 0.00000000 0.00000000 4.92030880 -3.50754373
9 0.00000000 0.00000000 0.00000000 -3.50754373 -4.92030880
10 0.33441221 -0.16795189 5.85690646 0.00000000 0.00000000
11 0.00000000 0.00000000 0.00000000 -0.92949592 0.66261036
12 0.00000000 0.00000000 0.00000000 0.66261036 0.92949592
13 -0.08791721 0.11600547 -1.05066176 0.00000000 0.00000000
14 0.04525714 0.04030994 -0.00295068 0.00000000 0.00000000
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
16 0.00000000 0.00000000 0.00000000 0.00223758 -0.00159511
17 0.04525714 0.04030994 -0.00295068 0.00000000 0.00000000
18 0.00000000 0.00000000 0.00000000 -0.00159511 -0.00223758
19 0.04710053 0.04137483 0.01613530 0.00000000 0.00000000
20 0.70658232 0.68510242 0.05465273 0.00000000 0.00000000
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
22 0.00000000 0.00000000 0.00000000 -0.01422187 0.01013835
23 0.70658232 0.68510242 0.05465273 0.00000000 0.00000000
24 0.00000000 0.00000000 0.00000000 0.01013835 0.01422187
25 0.70030290 0.67619792 -0.06417213 0.00000000 0.00000000
26 0.00000000 0.00000000 0.00000000 -1.91739402 1.36685392
27 0.00000000 0.00000000 0.00000000 0.61127566 0.85748467
28 -0.06008667 0.02979319 -1.02385457 0.00000000 0.00000000
29 0.00000000 0.00000000 0.00000000 -0.85748467 0.61127566
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
31 0.00000000 0.00000000 0.00000000 -0.85770430 0.61143222
32 0.00000000 0.00000000 0.00000000 1.36685392 1.91739402
33 -0.06008667 0.02979319 -1.02385457 0.00000000 0.00000000
34 0.00000000 0.00000000 0.00000000 0.61143222 0.85770430
35 -0.13552754 0.06722369 -2.29176125 0.00000000 0.00000000
36 2.11230644 -2.01383602 0.02981782 0.00000000 0.00000000
37 0.91354191 -0.95954054 -0.04491149 0.00000000 0.00000000
38 -4.87670375 4.83417986 -0.05385418 0.00000000 0.00000000
39 0.44705236 -0.65308133 0.04799497 0.00000000 0.00000000
40 0.00000000 0.00000000 0.00000000 -1.29669605 0.92437656
41 0.00000000 0.00000000 0.00000000 0.92437656 1.29669605
42 0.09046071 0.04648392 1.54628845 0.00000000 0.00000000
43 0.00000000 0.00000000 0.00000000 4.92029364 -3.50753293
44 0.00000000 0.00000000 0.00000000 -3.50753293 -4.92029364
45 -0.33441273 -0.16795083 -5.85690384 0.00000000 0.00000000
46 0.00000000 0.00000000 0.00000000 -0.92949298 0.66260826
47 0.00000000 0.00000000 0.00000000 0.66260826 0.92949298
48 0.08791758 0.11600520 1.05066117 0.00000000 0.00000000
49 0.04525700 -0.04031010 -0.00295068 0.00000000 0.00000000
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
51 0.00000000 0.00000000 0.00000000 -0.00223758 0.00159511
52 0.04525700 -0.04031010 -0.00295068 0.00000000 0.00000000
53 0.00000000 0.00000000 0.00000000 0.00159511 0.00223758
54 0.04710038 -0.04137500 0.01613530 0.00000000 0.00000000
55 0.70657990 -0.68510495 0.05465277 0.00000000 0.00000000
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 0.00000000 0.00000000 0.00000000 0.01422187 -0.01013835
58 0.70657990 -0.68510495 0.05465277 0.00000000 0.00000000
59 0.00000000 0.00000000 0.00000000 -0.01013835 -0.01422187
60 0.70030051 -0.67620043 -0.06417206 0.00000000 0.00000000
61 0.00000000 0.00000000 0.00000000 -1.91738814 1.36684973
62 0.00000000 0.00000000 0.00000000 0.61127378 0.85748204
63 0.06008676 0.02979301 1.02385412 0.00000000 0.00000000
64 0.00000000 0.00000000 0.00000000 -0.85748204 0.61127378
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
66 0.00000000 0.00000000 0.00000000 -0.85770167 0.61143035
67 0.00000000 0.00000000 0.00000000 1.36684973 1.91738814
68 0.06008676 0.02979301 1.02385412 0.00000000 0.00000000
69 0.00000000 0.00000000 0.00000000 0.61143035 0.85770167
70 0.13552774 0.06722327 2.29176025 0.00000000 0.00000000
16 17 18 19 20
1 0.00000000 0.00000000 -0.05341788 0.00000000 0.00000000
2 0.00000000 0.00000000 -0.05300502 0.00000000 0.00000000
3 0.00000000 0.00000000 0.30219611 0.00000000 0.00000000
4 0.00000000 0.00000000 -0.18750637 0.00000000 0.00000000
5 -1.05044069 -1.19814415 0.00000000 -0.03442254 0.00304910
6 1.19814415 -1.05044069 0.00000000 0.00304910 0.03442254
7 0.00000000 0.00000000 -1.50258621 0.00000000 0.00000000
8 3.99180986 4.55310204 0.00000000 0.13335196 -0.01181213
9 -4.55310204 3.99180986 0.00000000 -0.01181213 -0.13335196
10 0.00000000 0.00000000 5.73192184 0.00000000 0.00000000
11 -0.77017759 -0.87847299 0.00000000 -0.02974451 0.00263473
12 0.87847299 -0.77017759 0.00000000 0.00263473 0.02974451
13 0.00000000 0.00000000 -1.19880788 0.00000000 0.00000000
14 0.00000000 0.00000000 0.02022562 0.00000000 0.00000000
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
16 -0.00208732 -0.00238082 0.00000000 -0.10352339 0.00916996
17 0.00000000 0.00000000 0.02022562 0.00000000 0.00000000
18 0.00238082 -0.00208732 0.00000000 0.00916996 0.10352339
19 0.00000000 0.00000000 -0.04488889 0.00000000 0.00000000
20 0.00000000 0.00000000 -0.18526550 0.00000000 0.00000000
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
22 0.01354301 0.01544730 0.00000000 0.75966649 -0.06729020
23 0.00000000 0.00000000 -0.18526550 0.00000000 0.00000000
24 -0.01544730 0.01354301 0.00000000 -0.06729020 -0.75966649
25 0.00000000 0.00000000 0.26172452 0.00000000 0.00000000
26 -1.55137538 -1.76951575 0.00000000 -0.05007489 0.00443556
27 0.79135150 -0.69379616 0.00000000 0.00198364 0.02239417
28 0.00000000 0.00000000 -0.98978024 0.00000000 0.00000000
29 -0.69379616 -0.79135150 0.00000000 -0.02239417 0.00198364
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
31 -0.69360808 -0.79113698 0.00000000 -0.02236102 0.00198071
32 1.76951575 -1.55137538 0.00000000 0.00443556 0.05007489
33 0.00000000 0.00000000 -0.98978024 0.00000000 0.00000000
34 0.79113698 -0.69360808 0.00000000 0.00198071 0.02236102
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35 0.00000000 0.00000000 -3.83392162 0.07475871 0.03659518
36 0.00000000 0.00000000 0.21887713 53.81515475 -54.57333831
37 0.00000000 0.00000000 -0.02284581 -26.11574304 26.40558548
38 0.00000000 0.00000000 -0.23958657 -31.66549770 32.27885810
39 0.00000000 0.00000000 0.01815301 -15.17914693 15.25400934
40 0.58948331 -0.79218094 0.00000000 0.00000000 0.00000000
41 -0.79218094 -0.58948331 0.00000000 0.00000000 0.00000000
42 0.00000000 0.00000000 -1.12341657 -0.04053688 0.02527560
43 -3.86551474 5.19469681 0.00000000 0.00000000 0.00000000
44 5.19469681 3.86551474 0.00000000 0.00000000 0.00000000
45 0.00000000 0.00000000 6.94708720 0.15173523 -0.09472703
46 0.28932095 -0.38880582 0.00000000 0.00000000 0.00000000
47 -0.38880582 -0.28932095 0.00000000 0.00000000 0.00000000
48 0.00000000 0.00000000 -0.57762384 0.00033737 0.05035555
49 0.00000000 0.00000000 0.00173331 3.49519845 -3.52864976
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
51 0.00131765 -0.00177073 0.00000000 0.00000000 0.00000000
52 0.00000000 0.00000000 0.00173331 3.49519845 -3.52864976
53 -0.00177073 -0.00131765 0.00000000 0.00000000 0.00000000
54 0.00000000 0.00000000 -0.03135637 3.49479056 -3.52499264
55 0.00000000 0.00000000 0.01572802 3.24012756 -3.31682519
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 -0.00107082 0.00143903 0.00000000 0.00000000 0.00000000
58 0.00000000 0.00000000 0.01572802 3.24012756 -3.31682519
59 0.00143903 0.00107082 0.00000000 0.00000000 0.00000000
60 0.00000000 0.00000000 0.04386398 3.23662201 -3.32724986
61 2.16355955 -2.90751340 0.00000000 0.00000000 0.00000000
62 -1.30027952 -0.96757325 0.00000000 0.00000000 0.00000000
63 0.00000000 0.00000000 -1.71201088 -0.03284202 0.01649840
64 0.96757325 -1.30027952 0.00000000 0.00000000 0.00000000
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
66 0.96779722 -1.30058051 0.00000000 0.00000000 0.00000000
67 -2.90751340 -2.16355955 0.00000000 0.00000000 0.00000000
68 0.00000000 0.00000000 -1.71201088 -0.03284202 0.01649840
69 -1.30058051 -0.96779722 0.00000000 0.00000000 0.00000000
70 0.00000000 0.00000000 -3.83392983 -0.07475871 0.03659522
-----------------------------------------
UHF spin-down orbital coefficients
-----------------------------------------
1 2 3 4 5
1 0.49347721 0.53923345 -0.06240346 0.00400565 -0.11540446
2 0.01072436 0.01671146 0.23802265 -0.27610095 -0.05456020
3 -0.52414163 -0.56567258 -2.00155855 2.23336174 0.57944451
4 0.56268886 0.67768513 1.14758878 -1.48193183 -0.28766019
5 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
6 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
7 -0.00024241 -0.00718933 0.03163268 0.05055650 0.60643646
8 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
9 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
10 0.00167159 0.02525123 -0.11400557 -0.18239008 -2.21039239
11 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
12 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
13 0.00423114 -0.01566580 0.07568830 0.11250603 1.10249365
14 0.00612567 0.00626531 0.01745492 -0.01831620 -0.00526294
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
16 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
17 0.00612567 0.00626531 0.01745492 -0.01831620 -0.00526294
18 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
19 0.00644335 0.00598222 0.01807188 -0.01740415 -0.00911423
20 0.05402927 0.05596754 0.22080769 -0.23778829 -0.07641200
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
22 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
23 0.05402927 0.05596754 0.22080769 -0.23778829 -0.07641200
24 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
25 0.05314726 0.05662947 0.21925043 -0.24024926 -0.06024083
26 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
27 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
28 -0.00026820 -0.00465235 0.02039707 0.03282528 0.39664589
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 -0.00026820 -0.00465235 0.02039707 0.03282528 0.39664589
34 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
35 -0.00074067 -0.01025056 0.04518288 0.07278719 0.88828393
36 0.49347589 -0.53923448 -0.06240340 -0.00400656 -0.11540463
37 0.01072434 -0.01671151 0.23801812 0.27610497 -0.05456028
38 -0.52414055 0.56567416 -2.00152152 -2.23339524 0.57944507
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47 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
48 -0.00423125 -0.01566564 -0.07569000 0.11250474 -1.10249323
49 0.00612566 -0.00626533 0.01745462 0.01831649 -0.00526294
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
51 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
52 0.00612566 -0.00626533 0.01745462 0.01831649 -0.00526294
53 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
54 0.00644334 -0.00598224 0.01807159 0.01740446 -0.00911424
55 0.05402917 -0.05596770 0.22080375 0.23779199 -0.07641208
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
58 0.05402917 -0.05596770 0.22080375 0.23779199 -0.07641208
59 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
60 0.05314715 -0.05662963 0.21924646 0.24025293 -0.06024086
61 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
62 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
63 0.00026817 -0.00465230 -0.02039759 0.03282491 -0.39664577
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 0.00026817 -0.00465230 -0.02039759 0.03282491 -0.39664577
69 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
70 0.00074061 -0.01025047 -0.04518403 0.07278637 -0.88828367
6 7 8 9 10
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2 0.00000000 0.00000000 0.00000000 0.00000000 0.07076100
3 0.00000000 0.00000000 0.00000000 0.00000000 -0.62034644
4 0.00000000 0.00000000 0.00000000 0.00000000 0.51242064
5 0.42128358 -0.38978293 0.15660527 0.52849648 0.00000000
6 -0.38978293 -0.42128358 -0.52849648 0.15660527 0.00000000
7 0.00000000 0.00000000 0.00000000 0.00000000 0.48211871
8 -1.53449037 1.41975188 -0.57039645 -1.92491930 0.00000000
9 1.41975188 1.53449037 1.92491930 -0.57039645 0.00000000
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11 0.80756100 -0.74717722 0.31039386 1.04748747 0.00000000
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20 0.00000000 0.00000000 0.00000000 0.00000000 0.06967187
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22 0.00141499 -0.00130918 -0.00051614 -0.00174181 0.00000000
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24 -0.00130918 -0.00141499 0.00174181 -0.00051614 0.00000000
25 0.00000000 0.00000000 0.00000000 0.00000000 0.04652055
26 0.61514064 -0.56914471 0.22821113 0.77014506 0.00000000
27 -0.25452925 -0.27509926 -0.34441934 0.10205912 0.00000000
28 0.00000000 0.00000000 0.00000000 0.00000000 0.31220876
29 0.27509926 -0.25452925 0.10205912 0.34441934 0.00000000
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
31 0.27520126 -0.25462363 0.10202107 0.34429093 0.00000000
32 -0.56914471 -0.61514064 -0.77014506 0.22821113 0.00000000
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34 -0.25462363 -0.27520126 -0.34429093 0.10202107 0.00000000
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36 0.00000000 0.00000000 0.00000000 0.00000000 -0.02352544
37 0.00000000 0.00000000 0.00000000 0.00000000 -0.07076101
38 0.00000000 0.00000000 0.00000000 0.00000000 0.62034647
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40 0.42128226 -0.38978171 -0.15660583 -0.52849835 0.00000000
41 -0.38978171 -0.42128226 0.52849835 -0.15660583 0.00000000
42 0.00000000 0.00000000 0.00000000 0.00000000 0.48211903
43 -1.53448559 1.41974745 0.57039848 1.92492615 0.00000000
44 1.41974745 1.53448559 -1.92492615 0.57039848 0.00000000
45 0.00000000 0.00000000 0.00000000 0.00000000 -1.75456480
46 0.80755835 -0.74717477 -0.31039491 -1.04749102 0.00000000
47 -0.74717477 -0.80755835 1.04749102 -0.31039491 0.00000000
48 0.00000000 0.00000000 0.00000000 0.00000000 1.08527406
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50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
51 0.00033381 -0.00030885 0.00012334 0.00041624 0.00000000
52 0.00000000 0.00000000 0.00000000 0.00000000 -0.00277406
53 -0.00030885 -0.00033381 -0.00041624 0.00012334 0.00000000
54 0.00000000 0.00000000 0.00000000 0.00000000 -0.00787713
55 0.00000000 0.00000000 0.00000000 0.00000000 -0.06967185
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 -0.00141501 0.00130920 -0.00051613 -0.00174178 0.00000000
58 0.00000000 0.00000000 0.00000000 0.00000000 -0.06967185
59 0.00130920 0.00141501 0.00174178 -0.00051613 0.00000000
60 0.00000000 0.00000000 0.00000000 0.00000000 -0.04652059
61 0.61513872 -0.56914294 -0.22821194 -0.77014780 0.00000000
62 -0.25452846 -0.27509840 0.34442057 -0.10205948 0.00000000
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64 0.27509840 -0.25452846 -0.10205948 -0.34442057 0.00000000
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67 -0.56914294 -0.61513872 0.77014780 -0.22821194 0.00000000
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69 -0.25462283 -0.27520040 0.34429216 -0.10202143 0.00000000
70 0.00000000 0.00000000 0.00000000 0.00000000 0.69675763
11 12 13 14 15
1 -2.17943204 2.07769444 0.02232549 0.00000000 0.00000000
2 -0.89538873 0.94205681 -0.04766845 0.00000000 0.00000000
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7 0.08754180 0.04416934 -1.56554302 0.00000000 0.00000000
8 0.00000000 0.00000000 0.00000000 5.44457710 2.74313398
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31 0.00000000 0.00000000 0.00000000 -0.95304140 -0.48016957
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33 0.05817586 0.02836700 -1.03560738 0.00000000 0.00000000
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36 -2.17941800 -2.07770924 0.02232544 0.00000000 0.00000000
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52 -0.04700923 -0.04202376 -0.00373301 0.00000000 0.00000000
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70 -0.13123096 0.06404964 2.31798734 0.00000000 0.00000000
16 17 18 19 20
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21 22 23 24 25
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55 0.00000000 0.00000000 0.21682383 -0.00434944 -0.36169105
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57 0.23397601 0.34806635 0.00000000 0.00000000 0.00000000
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56 57 58 59 60
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30 -0.00001597 -0.00000010 0.00000000 0.00000000 0.00000000
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33 0.00000009 -0.00001383 0.00000000 0.00000000 -0.02269787
34 0.00000000 0.00000000 0.00018171 -0.00189622 0.00000000
35 0.00000000 0.00000000 0.00000000 0.00000000 -0.05212637
36 0.00000000 0.00000000 0.00000000 0.00000000 -0.03005586
37 0.00000000 0.00000000 0.00000000 0.00000000 0.02813649
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39 0.00000000 0.00000000 0.00000000 0.00000000 0.05537114
40 0.00000000 0.00000000 -0.00576081 -0.00055204 0.00000000
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45 0.00000000 0.00000000 0.00000000 0.00000000 0.15089647
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47 0.00000000 0.00000000 -0.00030834 0.00321772 0.00000000
48 0.00000000 0.00000000 0.00000000 0.00000000 -0.04017192
49 -0.00490621 0.75248995 0.00000000 0.00000000 0.43420570
50 -0.86890055 -0.00566520 0.00000000 0.00000000 0.00000000
51 0.00000000 0.00000000 -0.86131267 -0.08253674 0.00000000
52 0.00490621 -0.75248995 0.00000000 0.00000000 0.43420570
53 0.00000000 0.00000000 -0.08253674 0.86131267 0.00000000
54 0.00000000 0.00000000 0.00000000 0.00000000 -0.86389428
55 0.00237946 -0.36494894 0.00000000 0.00000000 -0.20081662
56 0.42140673 0.00274756 0.00000000 0.00000000 0.00000000
57 0.00000000 0.00000000 0.41779300 0.04003572 0.00000000
58 -0.00237946 0.36494894 0.00000000 0.00000000 -0.20081662
59 0.00000000 0.00000000 0.04003572 -0.41779300 0.00000000
60 0.00000000 0.00000000 0.00000000 0.00000000 0.43171739
61 0.00000000 0.00000000 -0.00414697 -0.00039739 0.00000000
62 0.00000000 0.00000000 -0.00017772 0.00185458 0.00000000
63 -0.00000009 0.00001396 0.00000000 0.00000000 -0.02269764
64 0.00000000 0.00000000 -0.00185458 -0.00017772 0.00000000
65 -0.00001612 -0.00000011 0.00000000 0.00000000 0.00000000
66 0.00000000 0.00000000 -0.00189565 -0.00018165 0.00000000
67 0.00000000 0.00000000 -0.00039739 0.00414697 0.00000000
68 0.00000009 -0.00001396 0.00000000 0.00000000 -0.02269764
69 0.00000000 0.00000000 -0.00018165 0.00189565 0.00000000
70 0.00000000 0.00000000 0.00000000 0.00000000 -0.05212588
61 62 63 64 65
1 -9.92112228 10.37861161 -3.89511728 0.00000000 0.00000000
2 2.28817448 -2.29036461 0.86210020 0.00000000 0.00000000
3 6.51181555 -6.90634712 2.57736558 0.00000000 0.00000000
4 2.64426242 -2.70769857 1.04866818 0.00000000 0.00000000
5 0.00000000 0.00000000 0.00000000 -0.60762371 -0.72518742
6 0.00000000 0.00000000 0.00000000 0.72518742 -0.60762371
7 0.31658828 -0.00972156 -0.83382764 0.00000000 0.00000000
8 0.00000000 0.00000000 0.00000000 4.07063810 4.85822965
9 0.00000000 0.00000000 0.00000000 -4.85822965 4.07063810
10 -2.24502863 0.10729227 5.72315046 0.00000000 0.00000000
11 0.00000000 0.00000000 0.00000000 -0.29784421 -0.35547144
12 0.00000000 0.00000000 0.00000000 0.35547144 -0.29784421
13 0.16107173 0.01241317 -0.39494070 0.00000000 0.00000000
14 0.37472929 -0.42761197 0.16693746 0.00000000 0.00000000
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
16 0.00000000 0.00000000 0.00000000 -0.00136801 -0.00163269
17 0.37472929 -0.42761197 0.16693746 0.00000000 0.00000000
18 0.00000000 0.00000000 0.00000000 0.00163269 -0.00136801
19 0.38141946 -0.43388103 0.14900058 0.00000000 0.00000000
20 -0.63425650 0.68152827 -0.26233001 0.00000000 0.00000000
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
22 0.00000000 0.00000000 0.00000000 0.00110604 0.00132004
23 -0.63425650 0.68152827 -0.26233001 0.00000000 0.00000000
24 0.00000000 0.00000000 0.00000000 -0.00132004 0.00110604
25 -0.63761217 0.68923886 -0.24690479 0.00000000 0.00000000
26 0.00000000 0.00000000 0.00000000 -2.28719548 -2.72972459
27 0.00000000 0.00000000 0.00000000 1.22076995 -1.02286491
28 0.57063841 -0.03086451 -1.44765265 0.00000000 0.00000000
29 0.00000000 0.00000000 0.00000000 -1.02286491 -1.22076995
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
31 0.00000000 0.00000000 0.00000000 -1.02263349 -1.22049375
32 0.00000000 0.00000000 0.00000000 2.72972459 -2.28719548
33 0.57063841 -0.03086451 -1.44765265 0.00000000 0.00000000
34 0.00000000 0.00000000 0.00000000 1.22049375 -1.02263349
35 1.27400818 -0.06892947 -3.23408169 0.00000000 0.00000000
36 -9.92104684 -10.37859637 -3.89534979 0.00000000 -0.00000000
37 2.28815784 2.29036192 0.86215155 0.00000000 0.00000000
38 6.51176537 6.90633661 2.57752001 0.00000000 0.00000000
39 2.64424271 2.70769428 1.04872905 0.00000000 0.00000000
40 0.00000000 0.00000000 0.00000000 -0.60761304 -0.72517468
41 0.00000000 0.00000000 0.00000000 0.72517468 -0.60761304
42 -0.31658760 -0.00974260 0.83382435 0.00000000 0.00000000
43 0.00000000 0.00000000 0.00000000 4.07056766 4.85814559
44 0.00000000 -0.00000000 0.00000000 -4.85814559 4.07056766
45 2.24502416 0.10743725 -5.72312901 0.00000000 0.00000000
46 0.00000000 0.00000000 0.00000000 -0.29783894 -0.35546515
47 0.00000000 0.00000000 0.00000000 0.35546515 -0.29783894
48 -0.16107151 0.01240312 0.39493940 0.00000000 0.00000000
49 0.37472617 0.42761095 0.16694709 0.00000000 0.00000000
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
51 0.00000000 0.00000000 0.00000000 0.00136804 0.00163273
52 0.37472617 0.42761095 0.16694709 0.00000000 0.00000000
53 0.00000000 0.00000000 0.00000000 -0.00163273 0.00136804
54 0.38141632 0.43388046 0.14901024 0.00000000 0.00000000
55 -0.63425154 -0.68152698 -0.26234526 0.00000000 0.00000000
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 0.00000000 0.00000000 0.00000000 -0.00110606 -0.00132007
58 -0.63425154 -0.68152698 -0.26234526 0.00000000 0.00000000
59 0.00000000 0.00000000 0.00000000 0.00132007 -0.00110606
60 -0.63760717 -0.68923794 -0.24692013 0.00000000 0.00000000
61 0.00000000 0.00000000 0.00000000 -2.28715604 -2.72967752
62 0.00000000 0.00000000 0.00000000 1.22074890 -1.02284728
63 -0.57063728 -0.03090120 1.44764727 0.00000000 0.00000000
64 0.00000000 0.00000000 0.00000000 -1.02284728 -1.22074890
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
66 0.00000000 0.00000000 0.00000000 -1.02261585 -1.22047269
67 0.00000000 0.00000000 0.00000000 2.72967752 -2.28715604
68 -0.57063728 -0.03090120 1.44764727 0.00000000 0.00000000
69 0.00000000 0.00000000 0.00000000 1.22047269 -1.02261585
70 -1.27400565 -0.06901144 3.23406964 0.00000000 0.00000000
66 67 68 69 70
1 0.00000000 0.00000000 0.26336114 53.81690204 54.57517085
2 0.00000000 0.00000000 -0.03277320 -26.11594070 -26.40579797
3 0.00000000 0.00000000 -0.26811748 -31.66581056 -32.27923142
4 0.00000000 0.00000000 0.00588980 -15.17976967 -15.25466756
5 -0.57104195 0.78966888 0.00000000 0.00000000 0.00000000
6 0.78966888 0.57104195 0.00000000 0.00000000 0.00000000
7 0.00000000 0.00000000 1.10956030 0.04052124 0.02526145
8 3.77162962 -5.21562123 0.00000000 0.00000000 0.00000000
9 -5.21562123 -3.77162962 0.00000000 0.00000000 0.00000000
10 0.00000000 0.00000000 -6.90509819 -0.15169767 -0.09467450
11 -0.28191750 0.38985135 0.00000000 0.00000000 0.00000000
12 0.38985135 0.28191750 0.00000000 0.00000000 0.00000000
13 0.00000000 0.00000000 0.57345519 -0.00034354 0.05033948
14 0.00000000 0.00000000 -0.00021978 3.49510756 3.52855052
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
16 0.00128017 -0.00177029 0.00000000 0.00000000 0.00000000
17 0.00000000 0.00000000 -0.00021978 3.49510756 3.52855052
18 -0.00177029 -0.00128017 0.00000000 0.00000000 0.00000000
19 0.00000000 0.00000000 -0.03306215 3.49470217 3.52489118
20 0.00000000 0.00000000 0.01852285 3.23988588 3.31659174
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
22 -0.00103850 0.00143609 0.00000000 0.00000000 0.00000000
23 0.00000000 0.00000000 0.01852285 3.23988588 3.31659174
24 0.00143609 0.00103850 0.00000000 0.00000000 0.00000000
25 0.00000000 0.00000000 0.04641089 3.23637401 3.32701828
26 -2.11230210 2.92100996 0.00000000 0.00000000 0.00000000
27 1.30631537 0.94465022 0.00000000 0.00000000 0.00000000
28 0.00000000 0.00000000 1.70269210 0.03283746 0.01648684
29 -0.94465022 1.30631537 0.00000000 0.00000000 0.00000000
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
31 -0.94486666 1.30661468 0.00000000 0.00000000 0.00000000
32 2.92100996 2.11230210 0.00000000 0.00000000 0.00000000
33 0.00000000 0.00000000 1.70269210 0.03283746 0.01648684
34 1.30661468 0.94486666 0.00000000 0.00000000 0.00000000
35 0.00000000 0.00000000 3.81302187 0.07474260 0.03657403
36 0.00000000 0.00000000 -0.26336654 53.81687897 -54.57519359
37 0.00000000 0.00000000 0.03277431 -26.11592954 26.40580900
38 0.00000000 0.00000000 0.26812107 -31.66579691 32.27924479
39 0.00000000 0.00000000 -0.00588833 -15.17976322 15.25467397
40 0.57105137 -0.78968190 0.00000000 0.00000000 0.00000000
41 -0.78968190 -0.57105137 0.00000000 0.00000000 0.00000000
42 0.00000000 0.00000000 1.10956272 -0.04052124 0.02526147
43 -3.77169276 5.21570855 0.00000000 0.00000000 0.00000000
44 5.21570855 3.77169276 0.00000000 0.00000000 0.00000000
45 0.00000000 0.00000000 -6.90511494 0.15169765 -0.09467459
46 0.28192212 -0.38985774 0.00000000 0.00000000 0.00000000
47 -0.38985774 -0.28192212 0.00000000 0.00000000 0.00000000
48 0.00000000 0.00000000 0.57345635 0.00034356 0.05033948
49 0.00000000 0.00000000 0.00022006 3.49510607 -3.52855200
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
51 0.00128014 -0.00177025 0.00000000 0.00000000 0.00000000
52 0.00000000 0.00000000 0.00022006 3.49510607 -3.52855200
53 -0.00177025 -0.00128014 0.00000000 0.00000000 0.00000000
54 0.00000000 0.00000000 0.03306236 3.49470068 -3.52489266
55 0.00000000 0.00000000 -0.01852323 3.23988448 -3.31659311
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 -0.00103848 0.00143606 0.00000000 0.00000000 0.00000000
58 0.00000000 0.00000000 -0.01852323 3.23988448 -3.31659311
59 0.00143606 0.00103848 0.00000000 0.00000000 0.00000000
60 0.00000000 0.00000000 -0.04641122 3.23637261 -3.32701964
61 2.11233759 -2.92105904 0.00000000 0.00000000 0.00000000
62 -1.30633731 -0.94466609 0.00000000 0.00000000 0.00000000
63 0.00000000 0.00000000 1.70269634 -0.03283745 0.01648686
64 0.94466609 -1.30633731 0.00000000 0.00000000 0.00000000
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
66 0.94488253 -1.30663662 0.00000000 0.00000000 0.00000000
67 -2.92105904 -2.11233759 0.00000000 0.00000000 0.00000000
68 0.00000000 0.00000000 1.70269634 -0.03283745 0.01648686
69 -1.30663662 -0.94488253 0.00000000 0.00000000 0.00000000
70 0.00000000 0.00000000 3.81303135 -0.07474259 0.03657407
---------------------------------------
UHF spin-up orbital energies
---------------------------------------
1
1 -0.50797095
2 -0.49207025
3 0.22977593
4 0.26170954
5 0.42315046
6 0.46894394
7 0.46894394
8 0.48778099
9 0.48778099
10 0.58077112
11 1.11944143
12 1.13507977
13 1.75137064
14 1.81119009
15 1.81119009
16 1.84028381
17 1.84028381
18 1.94102087
19 2.06778704
20 2.06778704
21 2.06826683
22 2.06826683
23 2.06832107
24 2.06832107
25 2.06905963
26 2.06905963
27 2.07040649
28 2.10535817
29 3.03319671
30 3.08261238
31 4.37489245
32 4.41715131
33 4.41715131
34 4.44557686
35 4.44557686
36 4.56396209
37 6.05526673
38 6.05526673
39 6.05527161
40 6.05527161
41 6.05528181
42 6.05528181
43 6.05528241
44 6.05528241
45 6.05530417
46 6.05530417
47 6.05530433
48 6.05530433
49 6.05540466
50 6.05567723
51 8.12093703
52 8.12093703
53 8.12097520
54 8.12123628
55 8.12123628
56 8.12126318
57 8.12126318
58 8.12156202
59 8.12156202
60 8.12866754
61 9.62267373
62 9.65653884
63 9.67830024
64 9.69379186
65 9.69379186
66 9.70771439
67 9.70771439
68 9.76380922
69 22.21886393
70 22.65168035
---------------------------------------
UHF spin-down orbital energies
---------------------------------------
1
1 0.02989574
2 0.06801114
3 0.35512230
4 0.36091760
5 0.48665018
6 0.53484844
7 0.53484844
8 0.55464975
9 0.55464975
10 0.65049554
11 1.21313574
12 1.23129821
13 1.82311624
14 1.88060935
15 1.88060935
16 1.90884735
17 1.90884735
18 2.00326248
19 2.11268469
20 2.11268469
21 2.11310697
22 2.11310697
23 2.11315685
24 2.11315685
25 2.11385458
26 2.11385458
27 2.11560012
28 2.15277897
29 3.10969244
30 3.15780608
31 4.42421612
32 4.46565878
33 4.46565878
34 4.49360431
35 4.49360431
36 4.61008501
37 6.08701401
38 6.08701401
39 6.08701443
40 6.08701443
41 6.08702763
42 6.08702763
43 6.08702780
44 6.08702780
45 6.08705207
46 6.08705207
47 6.08705224
48 6.08705224
49 6.08715364
50 6.08741299
51 8.16515689
52 8.16515689
53 8.16521077
54 8.16544833
55 8.16544833
56 8.16547419
57 8.16547419
58 8.16576563
59 8.16576563
60 8.17280787
61 9.68309212
62 9.71834134
63 9.72348622
64 9.73698178
65 9.73698178
66 9.75074977
67 9.75074977
68 9.80623038
69 22.23086987
70 22.66378447
Total CPU time for UHF = 1.180 seconds
AO to MO transformation... Please be patient
Total CPU time for AO to MO transformation = 14.544 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 | 0.740522 | 20.150640 |
| 2 | 0.748685 | 20.372757 |
| 3 | 0.790733 | 21.516945 |
| 4 | 0.798690 | 21.733465 |
| 5 | 0.937853 | 25.520272 |
| 6 | 0.959205 | 26.101304 |
| 7 | 0.973671 | 26.494933 |
| 8 | 0.973671 | 26.494933 |
| 9 | 0.978397 | 26.623525 |
| 10 | 0.978397 | 26.623525 |
| 11 | 1.043306 | 28.389796 |
| 12 | 1.043306 | 28.389796 |
| 13 | 1.045441 | 28.447896 |
| 14 | 1.045441 | 28.447896 |
| 15 | 1.115068 | 30.342545 |
| 16 | 1.123750 | 30.578785 |
| 17 | 1.624411 | 44.202474 |
| 18 | 1.627359 | 44.282696 |
| 19 | 1.704387 | 46.378745 |
| 20 | 1.707225 | 46.455953 |
-------------------------------------------------------------
*** 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| -13.822594 0.813505| 0.025405 -0.713348| 0.964519 0.983547| -13.798090 0.111894|
| 2| -13.389914 1.850677| 0.009787 -0.829760| 0.964288 0.980649| -13.380477 1.036975|
| 3| 6.252522 9.663370| -0.169783 -1.064965| 0.993481 0.967359| 6.083845 8.633167|
| 4| 7.121479 9.821068| -0.135039 -0.916503| 0.994948 0.971501| 6.987122 8.930685|
| 5| 11.514511 13.242426| -0.256902 -0.525208| 0.991451 0.980139| 11.259805 12.727649|
| 6| 12.760614 14.553967| -0.281936 -0.560532| 0.990847 0.979174| 12.481259 14.005108|
| 7| 12.760614 14.553967| -0.281936 -0.560532| 0.990847 0.979174| 12.481259 14.005108|
| 8| 13.273197 15.092788| -0.296252 -0.584626| 0.990381 0.977883| 12.979795 14.521092|
| 9| 13.273197 15.092788| -0.296252 -0.584626| 0.990381 0.977883| 12.979795 14.521092|
| 10| 15.803587 17.700885| -0.371503 -0.722754| 0.987552 0.964548| 15.436709 17.003755|
| 11| 30.461553 33.011105| -0.482027 -0.149550| 0.787418 0.529748| 30.081996 32.931881|
| 12| 30.887094 33.505331| -0.598995 -0.302941| 0.797583 0.457741| 30.409345 33.366663|
| 13| 47.657223 49.609520| -0.636984 -0.761178| 0.894319 0.873010| 47.087556 48.945003|
| 14| 49.284993 51.173987| -0.823206 -1.009821| 0.948895 0.932962| 48.503857 50.231862|
| 15| 49.284993 51.173987| -0.823206 -1.009821| 0.948895 0.932962| 48.503857 50.231862|
| 16| 50.076673 51.942382| -0.873295 -1.074601| 0.946242 0.930706| 49.250324 50.942245|
| 17| 50.076673 51.942382| -0.873295 -1.074601| 0.946242 0.930706| 49.250324 50.942245|
| 18| 52.817868 54.511549| -0.932118 -1.159789| 0.728360 0.781658| 52.138951 53.604990|
| 19| 56.267351 57.489079| -0.547950 -0.644281| 0.950103 0.946584| 55.746742 56.879213|
| 20| 56.267351 57.489079| -0.547950 -0.644281| 0.950103 0.946584| 55.746742 56.879213|
| 21| 56.280407 57.500569| -0.561559 -0.661655| 0.955647 0.950881| 55.743755 56.871414|
| 22| 56.280407 57.500569| -0.561559 -0.661655| 0.955647 0.950881| 55.743755 56.871414|
| 23| 56.281883 57.501927| -0.559627 -0.659548| 0.955512 0.950729| 55.747153 56.874876|
| 24| 56.281883 57.501927| -0.559627 -0.659548| 0.955512 0.950729| 55.747153 56.874876|
| 25| 56.301980 57.520913| -0.534034 -0.630102| 0.950368 0.946208| 55.794451 56.924705|
| 26| 56.301980 57.520913| -0.534034 -0.630102| 0.950368 0.946208| 55.794451 56.924705|
| 27| 56.338630 57.568411| -0.612755 -0.668887| 0.778572 0.931209| 55.861556 56.945538|
| 28| 57.289714 58.580100| -0.628689 -0.845910| 0.656466 0.637010| 56.877000 58.041247|
| 29| 82.537486 84.619041| 0.000195 -0.196611| 0.421845 0.352190| 82.537569 84.549797|
| 30| 83.882155 85.928280| 0.829327 0.358978| 0.422272 0.565508| 84.232357 86.131286|
| 31| 119.046887 120.389053| -0.550370 -0.571892| 0.767129 0.778641| 118.624683 119.943754|
| 32| 120.196810 121.516765| -0.691378 -0.726233| 0.793206 0.896067| 119.648404 120.866012|
| 33| 120.196810 121.516765| -0.691378 -0.726233| 0.793206 0.896067| 119.648404 120.866012|
| 34| 120.970308 122.277201| -0.700637 -0.787842| 0.809692 0.854114| 120.403008 121.604294|
| 35| 120.970308 122.277201| -0.700637 -0.787842| 0.809692 0.854114| 120.403008 121.604294|
| 36| 124.191734 125.446803| -0.811854 -0.876870| 0.879518 0.915144| 123.477694 124.644341|
| 37| 164.772200 165.636088| -0.762769 -0.801122| 0.959617 0.957690| 164.040234 164.868861|
| 38| 164.772200 165.636088| -0.762769 -0.801122| 0.959617 0.957690| 164.040234 164.868861|
| 39| 164.772333 165.636099| -0.762845 -0.801203| 0.959844 0.957709| 164.040120 164.868780|
| 40| 164.772333 165.636099| -0.762845 -0.801203| 0.959844 0.957709| 164.040120 164.868780|
| 41| 164.772611 165.636459| -0.763832 -0.802281| 0.959984 0.957856| 164.039345 164.867989|
| 42| 164.772611 165.636459| -0.763832 -0.802281| 0.959984 0.957856| 164.039345 164.867989|
| 43| 164.772627 165.636463| -0.763849 -0.802281| 0.959984 0.957856| 164.039345 164.867993|
| 44| 164.772627 165.636463| -0.763849 -0.802281| 0.959984 0.957856| 164.039345 164.867993|
| 45| 164.773219 165.637124| -0.764549 -0.803048| 0.960061 0.957936| 164.039206 164.867855|
| 46| 164.773219 165.637124| -0.764549 -0.803048| 0.960061 0.957936| 164.039206 164.867855|
| 47| 164.773224 165.637128| -0.764549 -0.803047| 0.960061 0.957936| 164.039210 164.867860|
| 48| 164.773224 165.637128| -0.764549 -0.803047| 0.960061 0.957936| 164.039210 164.867860|
| 49| 164.775954 165.639887| -0.761917 -0.800397| 0.959706 0.957606| 164.044737 164.873422|
| 50| 164.783371 165.646945| -0.763439 -0.801427| 0.958477 0.957015| 164.051632 164.879967|
| 51| 220.981952 222.185236| -2.224067 -2.319774| 0.862660 0.855184| 219.063339 220.201404|
| 52| 220.981952 222.185236| -2.224067 -2.319774| 0.862660 0.855184| 219.063339 220.201404|
| 53| 220.982991 222.186702| -2.198672 -2.308621| 0.803751 0.825664| 219.215806 220.280558|
| 54| 220.990095 222.193167| -2.237716 -2.333323| 0.864735 0.857732| 219.055063 220.191801|
| 55| 220.990095 222.193167| -2.237716 -2.333323| 0.864735 0.857732| 219.055063 220.191801|
| 56| 220.990827 222.193870| -2.237758 -2.333363| 0.864721 0.857717| 219.055792 220.192504|
| 57| 220.990827 222.193870| -2.237758 -2.333363| 0.864721 0.857717| 219.055792 220.192504|
| 58| 220.998959 222.201801| -2.226389 -2.322267| 0.862644 0.855253| 219.078378 220.215676|
| 59| 220.998959 222.201801| -2.226389 -2.322267| 0.862644 0.855253| 219.078378 220.215676|
| 60| 221.192310 222.393430| -2.242064 -2.338481| 0.853122 0.844781| 219.279555 220.417926|
| 61| 261.846289 263.490358| -2.710173 -2.783991| 0.859913 0.815913| 259.515777 261.218863|
| 62| 262.767806 264.449538| -2.629675 -2.890110| 0.559531 0.797152| 261.296421 262.145680|
| 63| 263.359964 264.589537| -1.701227 -1.850279| 0.915529 0.889653| 261.802441 262.943431|
| 64| 263.781512 264.956770| -1.691461 -1.758853| 0.929847 0.926813| 262.208713 263.326643|
| 65| 263.781512 264.956770| -1.691461 -1.758853| 0.929847 0.926813| 262.208713 263.326643|
| 66| 264.160364 265.331416| -1.717836 -1.786251| 0.928625 0.925283| 262.565139 263.678629|
| 67| 264.160364 265.331416| -1.717836 -1.786251| 0.928625 0.925283| 262.565139 263.678629|
| 68| 265.686782 266.841120| -1.794763 -1.867445| 0.907334 0.910741| 264.058333 265.140361|
| 69| 604.606083 604.932782| -0.828438 -0.831384| 0.973437 0.973228| 603.799652 604.123655|
| 70| 616.383618 616.712988| -1.428940 -1.440236| 0.912484 0.909880| 615.079734 615.402546|
--------------------------------------------------------------------------------------------------------------------------------
UG0W0 HOMO energy: 0.000000 eV
UG0W0 LUMO energy: 0.111894 eV
UG0W0 HOMO-LUMO gap : 0.111894 eV
--------------------------------------------------------------------------------------------------------------------------------
RPA@UG0W0 total energy : -1.027972 au
RPA@UG0W0 correlation energy: -0.028324 au
GM@UG0W0 total energy : -1.053858 au
GM@UG0W0 correlation energy: -0.054209 au
--------------------------------------------------------------------------------------------------------------------------------
-------------------------------------------------------------
BSE@UGW calculation: spin-flip manifold
-------------------------------------------------------------
| State | Excitation energy (au) | Excitation energy (eV) |
-------------------------------------------------------------
| 1 | 0.023293 | 0.633843 |
| 2 | 0.023955 | 0.651845 |
| 3 | 0.353975 | 9.632152 |
| 4 | 0.354348 | 9.642294 |
| 5 | 0.458840 | 12.485675 |
| 6 | 0.460022 | 12.517826 |
| 7 | 0.577758 | 15.721603 |
| 8 | 0.583572 | 15.879807 |
| 9 | 0.597621 | 16.262085 |
| 10 | 0.597621 | 16.262085 |
| 11 | 0.598587 | 16.288386 |
| 12 | 0.598587 | 16.288386 |
| 13 | 0.696231 | 18.945420 |
| 14 | 0.696418 | 18.950505 |
| 15 | 0.867898 | 23.616711 |
| 16 | 0.867898 | 23.616711 |
| 17 | 0.869043 | 23.647856 |
| 18 | 0.869043 | 23.647856 |
| 19 | 0.885923 | 24.107202 |
| 20 | 0.894011 | 24.327281 |
-------------------------------------------------------------
-------------------------------------------------------------
Excitation n. 1: 0.633843 eV f = 0.0000 <S**2> = 0.0033
-------------------------------------------------------------
1A -> 2B = 0.613138
1A -> 4B = 0.261363
2A -> 1B = -0.675716
2A -> 3B = 0.302070
-------------------------------------------------------------
Excitation n. 2: 0.651845 eV f = 0.0000 <S**2> = 1.9968
-------------------------------------------------------------
1A -> 1B = -0.642992
1A -> 3B = 0.291832
2A -> 2B = 0.647745
2A -> 4B = 0.271488
-------------------------------------------------------------
Excitation n. 3: 9.632152 eV f = 0.0000 <S**2> = 0.2558
-------------------------------------------------------------
1A -> 1B = 0.744712
1A -> 3B = 0.127688
1A -> 5B = 0.105292
2A -> 2B = 0.636173
2A -> 4B = 0.103790
-------------------------------------------------------------
Excitation n. 4: 9.642294 eV f = 0.0000 <S**2> = 0.2749
-------------------------------------------------------------
1A -> 2B = -0.646891
1A -> 4B = -0.137167
2A -> 1B = -0.721257
2A -> 3B = -0.174767
-------------------------------------------------------------
Excitation n. 5: 12.485675 eV f = 0.0000 <S**2> = 0.9742
-------------------------------------------------------------
1A -> 1B = -0.162121
1A -> 3B = -0.623271
1A -> 5B = 0.122248
2A -> 2B = 0.403002
2A -> 4B = -0.624530
-------------------------------------------------------------
Excitation n. 6: 12.517826 eV f = 0.0000 <S**2> = 0.9410
-------------------------------------------------------------
1A -> 2B = 0.439700
1A -> 4B = -0.561303
2A -> 1B = -0.135264
2A -> 3B = -0.664207
2A -> 5B = 0.121216
-------------------------------------------------------------
Excitation n. 7: 15.721603 eV f = 0.0000 <S**2> = 0.9070
-------------------------------------------------------------
1A -> 4B = 0.381164
1A -> 10B = 0.420457
2A -> 3B = -0.394126
2A -> 5B = -0.712375
-------------------------------------------------------------
Excitation n. 8: 15.879807 eV f = 0.0000 <S**2> = 0.8949
-------------------------------------------------------------
1A -> 3B = 0.443969
1A -> 5B = 0.672591
2A -> 2B = -0.101078
2A -> 4B = -0.369395
2A -> 10B = -0.443890
-------------------------------------------------------------
Excitation n. 9: 16.262085 eV f = 0.0000 <S**2> = 1.0000
-------------------------------------------------------------
1A -> 8B = -0.646227
1A -> 9B = -0.134157
2A -> 6B = 0.706958
2A -> 7B = 0.243292
-------------------------------------------------------------
Excitation n. 10: 16.262085 eV f = 0.0000 <S**2> = 1.0000
-------------------------------------------------------------
1A -> 8B = 0.134157
1A -> 9B = -0.646227
2A -> 6B = 0.243292
2A -> 7B = -0.706958
-------------------------------------------------------------
Excitation n. 11: 16.288386 eV f = 0.0000 <S**2> = 1.0000
-------------------------------------------------------------
1A -> 6B = -0.643843
1A -> 7B = -0.290917
2A -> 8B = 0.699455
-------------------------------------------------------------
Excitation n. 12: 16.288386 eV f = 0.0000 <S**2> = 1.0000
-------------------------------------------------------------
1A -> 6B = -0.290917
1A -> 7B = 0.643843
2A -> 9B = 0.699455
-------------------------------------------------------------
Excitation n. 13: 18.945420 eV f = 0.0000 <S**2> = 0.8933
-------------------------------------------------------------
1A -> 4B = 0.663598
1A -> 10B = -0.208796
2A -> 3B = -0.509244
2A -> 5B = 0.501126
-------------------------------------------------------------
Excitation n. 14: 18.950505 eV f = 0.0000 <S**2> = 0.8958
-------------------------------------------------------------
1A -> 3B = 0.539438
1A -> 5B = -0.513705
2A -> 4B = -0.613777
2A -> 10B = 0.250965
-------------------------------------------------------------
Excitation n. 15: 23.616711 eV f = 0.0000 <S**2> = 1.0000
-------------------------------------------------------------
1A -> 6B = -0.476386
1A -> 7B = -0.520978
2A -> 8B = -0.677821
2A -> 9B = 0.205182
-------------------------------------------------------------
Excitation n. 16: 23.616711 eV f = 0.0000 <S**2> = 1.0000
-------------------------------------------------------------
1A -> 6B = -0.520978
1A -> 7B = 0.476386
2A -> 8B = -0.205182
2A -> 9B = -0.677821
-------------------------------------------------------------
Excitation n. 17: 23.647856 eV f = 0.0000 <S**2> = 1.0000
-------------------------------------------------------------
1A -> 8B = -0.739949
1A -> 9B = -0.117580
2A -> 6B = -0.615315
2A -> 7B = -0.244733
-------------------------------------------------------------
Excitation n. 18: 23.647856 eV f = 0.0000 <S**2> = 1.0000
-------------------------------------------------------------
1A -> 8B = -0.117580
1A -> 9B = 0.739949
2A -> 6B = 0.244733
2A -> 7B = -0.615315
-------------------------------------------------------------
Excitation n. 19: 24.107202 eV f = 0.0000 <S**2> = 0.9948
-------------------------------------------------------------
1A -> 5B = -0.504938
2A -> 10B = -0.854281
-------------------------------------------------------------
Excitation n. 20: 24.327281 eV f = 0.0000 <S**2> = 0.9942
-------------------------------------------------------------
1A -> 10B = 0.877019
2A -> 3B = 0.101806
2A -> 5B = 0.463319
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 = -0.9996486528
-------------------------------------------------------------------------------
Total CPU time for G0W0 = 0.469 seconds
Total CPU time for QuAcK = 17.103 seconds
Reference in New Issue Copy Permalink