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sfBSE/output/H2/BSE/h2_bse_57.out

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BSE output H2
2021-01-18 09:35:59 +01:00
210 significant shell pairs computed in 0.000101 seconds
0
Computed Electron repulsion integrals Integrals in parallel in 3.119546 seconds
******************************************************************************************
* QuAcK QuAcK QuAcK *
* __ __ __ __ __ __ __ __ __ *
* <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ *
* ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / *
*|--------------------------------------------------------------------------------------|*
******************************************************************************************
----------------------
Number of atoms 2
----------------------
----------------------
Number of spin-up electron 1
Number of spin-down electron 1
Total number of electron 2
----------------------
----------------------
Number of core electron 0
Number of Rydberg electron 0
----------------------
------------------
Molecular geometry
------------------
Atom n. 1
Z = 1.0000000000
Atom coordinates: 0.0000000000 0.0000000000 0.0000000000
Atom n. 2
Z = 1.0000000000
Atom coordinates: 0.0000000000 0.0000000000 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 = 0.930 seconds
Lowdin orthogonalization
************************************************
* Unrestricted Hartree-Fock calculation *
************************************************
----------------------------------------------------------
| # | E(UHF) | Ex(UHF) | Conv |
----------------------------------------------------------
| 1 | -0.8003706760 | -0.3962768215 | 1.000000 |
| 2 | -0.8684317638 | -0.4102197384 | 0.083815 |
| 3 | -0.9577403986 | -0.5188101908 | 0.072546 |
| 4 | -0.9933875397 | -0.5856526229 | 0.028515 |
| 5 | -0.9990709182 | -0.6097527184 | 0.009373 |
| 6 | -0.9998259871 | -0.6187930084 | 0.003755 |
| 7 | -0.9999288975 | -0.6223606882 | 0.001538 |
| 8 | -0.9999436259 | -0.6237886943 | 0.000624 |
| 9 | -0.9999458143 | -0.6243609927 | 0.000251 |
| 10 | -0.9999461474 | -0.6245899427 | 0.000101 |
| 11 | -0.9999461987 | -0.6246813431 | 0.000040 |
| 12 | -0.9999462067 | -0.6247177665 | 0.000016 |
| 13 | -0.9999462080 | -0.6247322611 | 0.000006 |
| 14 | -0.9999462082 | -0.6247380232 | 0.000003 |
| 15 | -0.9999462082 | -0.6247403119 | 0.000001 |
| 16 | -0.9999462082 | -0.6247412205 | 0.000000 |
| 17 | -0.9999462082 | -0.6247415811 | 0.000000 |
| 18 | -0.9999462082 | -0.6247417241 | 0.000000 |
----------------------------------------------------------
-------------------------------------------------
Summary
-------------------------------------------------
One-electron energy: -1.3207430265 au
One-electron a energy: -0.6603715133 au
One-electron b energy: -0.6603715133 au
Kinetic energy: 0.9993180871 au
Kinetic a energy: 0.4996590436 au
Kinetic b energy: 0.4996590436 au
Potential energy: -2.3200611137 au
Potential a energy: -1.1600305568 au
Potential b energy: -1.1600305568 au
-------------------------------------------------
Two-electron energy: 0.1604400878 au
Two-electron aa energy: 0.0000000000 au
Two-electron ab energy: 0.1604400878 au
Two-electron bb energy: 0.0000000000 au
Hartree energy: 0.7851818119 au
Hartree aa energy: 0.3123708620 au
Hartree ab energy: 0.1604400878 au
Hartree bb energy: 0.3123708620 au
Exchange energy: -0.6247417241 au
Exchange a energy: -0.3123708620 au
Exchange b energy: -0.3123708620 au
-------------------------------------------------
Electronic energy: -1.1603029387 au
Nuclear repulsion: 0.1603567305 au
UHF energy: -0.9999462082 au
-------------------------------------------------
UHF HOMO a energy: -13.603827 eV
UHF LUMO a energy: 1.273553 eV
UHF HOMOa-LUMOa gap: 14.877380 eV
-------------------------------------------------
UHF HOMO b energy: -13.603827 eV
UHF LUMO b energy: 1.273553 eV
UHF HOMOb-LUMOb gap : 14.877380 eV
-------------------------------------------------
S (exact) : 1.000000
S : 2.234158
<S**2> (exact) : 0.000000
<S**2> : 0.997866
-------------------------------------------------
Dipole moment (Debye)
X Y Z Tot.
-0.000000 -0.000000 -0.000000 0.000000
-------------------------------------------------
-----------------------------------------
UHF spin-up orbital coefficients
-----------------------------------------
1 2 3 4 5
1 -1.01063949 0.05979835 -0.06339955 0.04452637 -0.09378710
2 0.00495295 -0.00408573 -0.23852059 0.04658845 -0.01768924
3 0.00769060 0.09533441 2.57387184 -0.35276203 0.28562934
4 0.00260833 -0.03849130 -2.01747569 0.35120221 -0.08519418
5 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
6 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
7 -0.00003596 -0.01130976 0.02064904 -0.12869212 0.62486033
8 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
9 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
10 0.00012788 0.03857229 -0.07425997 0.46064325 -2.25984968
11 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
12 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
13 -0.00006734 -0.03107170 0.03746430 -0.28642775 1.21563447
14 -0.00072101 -0.00113013 -0.02354284 0.00232999 -0.00324272
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
16 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
17 -0.00072101 -0.00113013 -0.02354284 0.00232999 -0.00324272
18 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
19 -0.00071937 -0.00143118 -0.02357842 0.00157580 -0.00628972
20 -0.00094673 -0.01106762 -0.27164513 0.03381388 -0.04375871
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
22 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
23 -0.00094673 -0.01106762 -0.27164513 0.03381388 -0.04375871
24 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
25 -0.00095607 -0.01082057 -0.27125894 0.03484740 -0.03129234
26 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
27 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
28 -0.00002316 -0.00718555 0.01355833 -0.08339656 0.40744703
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 -0.00002316 -0.00718555 0.01355833 -0.08339656 0.40744703
34 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
35 -0.00005312 -0.01591224 0.03028934 -0.18586751 0.91227691
36 -0.00716639 -0.72377306 0.10006751 0.06080243 -0.11920652
37 0.00044183 -0.01958218 0.00492092 -0.35281094 -0.10673816
38 0.00386824 0.77023501 -0.03417192 2.88703021 1.01317573
39 -0.00029508 -0.86772869 0.18628572 -1.80024169 -0.59301094
40 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
41 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
42 0.00016072 -0.00150583 0.02665570 0.02330059 -0.50456733
43 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
44 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
45 -0.00025766 0.00548668 -0.09477993 -0.08546527 1.83911892
46 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
47 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
48 0.00017334 -0.00158740 0.06935186 0.03279208 -0.89099350
49 -0.00004312 -0.00879151 -0.00021120 -0.02438907 -0.00854181
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
51 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
52 -0.00004312 -0.00879151 -0.00021120 -0.02438907 -0.00854181
53 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
54 -0.00005805 -0.00880534 -0.00133034 -0.02358640 -0.01280236
55 -0.00024930 -0.07790512 -0.00217127 -0.31103389 -0.12239318
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
58 -0.00024930 -0.07790512 -0.00217127 -0.31103389 -0.12239318
59 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
60 -0.00027691 -0.07786675 0.00086557 -0.31407435 -0.10436510
61 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
62 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
63 0.00007105 -0.00101897 0.01712303 0.01532951 -0.33044244
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 0.00007105 -0.00101897 0.01712303 0.01532951 -0.33044244
69 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
70 0.00019137 -0.00228233 0.03760254 0.03462845 -0.74033009
6 7 8 9 10
1 0.00000000 0.00000000 0.00000000 0.00000000 -0.01623924
2 0.00000000 0.00000000 0.00000000 0.00000000 -0.04596199
3 0.00000000 0.00000000 0.00000000 0.00000000 0.52097536
4 0.00000000 0.00000000 0.00000000 0.00000000 -0.49481365
5 -0.57597890 0.44157076 -0.08461641 -0.01950249 0.00000000
6 0.44157076 0.57597890 0.01950249 -0.08461641 0.00000000
7 0.00000000 0.00000000 0.00000000 0.00000000 -0.31931720
8 2.07925105 -1.59404531 0.30445412 0.07017097 0.00000000
9 -1.59404531 -2.07925105 -0.07017097 0.30445412 0.00000000
10 0.00000000 0.00000000 0.00000000 0.00000000 1.14525867
11 -1.17690555 0.90226756 -0.20136015 -0.04640974 0.00000000
12 0.90226756 1.17690555 0.04640974 -0.20136015 0.00000000
13 0.00000000 0.00000000 0.00000000 0.00000000 -0.82698819
14 0.00000000 0.00000000 0.00000000 0.00000000 -0.00219747
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
16 0.00007066 -0.00005417 -0.00063091 -0.00014541 0.00000000
17 0.00000000 0.00000000 0.00000000 0.00000000 -0.00219747
18 -0.00005417 -0.00007066 0.00014541 -0.00063091 0.00000000
19 0.00000000 0.00000000 0.00000000 0.00000000 -0.00806999
20 0.00000000 0.00000000 0.00000000 0.00000000 -0.06047609
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
22 -0.00030015 0.00023011 0.00273516 0.00063040 0.00000000
23 0.00000000 0.00000000 0.00000000 0.00000000 -0.06047609
24 0.00023011 0.00030015 -0.00063040 0.00273516 0.00000000
25 0.00000000 0.00000000 0.00000000 0.00000000 -0.03322714
26 -0.83833992 0.64270826 -0.12192260 -0.02810087 0.00000000
27 0.28742787 0.37491701 0.01256709 -0.05452544 0.00000000
28 0.00000000 0.00000000 0.00000000 0.00000000 -0.20516907
29 -0.37491701 0.28742787 -0.05452544 -0.01256709 0.00000000
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
31 -0.37494013 0.28744559 -0.05432922 -0.01252187 0.00000000
32 0.64270826 0.83833992 0.02810087 -0.12192260 0.00000000
33 0.00000000 0.00000000 0.00000000 0.00000000 -0.20516907
34 0.28744559 0.37494013 0.01252187 -0.05432922 0.00000000
35 0.00000000 0.00000000 0.00000000 0.00000000 -0.45712500
36 0.00000000 0.00000000 0.00000000 0.00000000 0.00411021
37 0.00000000 0.00000000 0.00000000 0.00000000 0.06862935
38 0.00000000 0.00000000 0.00000000 0.00000000 -0.58255682
39 0.00000000 0.00000000 0.00000000 0.00000000 0.49624492
40 -0.10145951 0.07778332 0.76522560 0.17637015 0.00000000
41 0.07778332 0.10145951 -0.17637015 0.76522560 0.00000000
42 0.00000000 0.00000000 0.00000000 0.00000000 -0.58959688
43 0.36956021 -0.28332111 -2.78715935 -0.64238797 0.00000000
44 -0.28332111 -0.36956021 0.64238797 -2.78715935 0.00000000
45 0.00000000 0.00000000 0.00000000 0.00000000 2.14652456
46 -0.17906180 0.13727666 1.49468106 0.34449596 0.00000000
47 0.13727666 0.17906180 -0.34449596 1.49468106 0.00000000
48 0.00000000 0.00000000 0.00000000 0.00000000 -1.26836730
49 0.00000000 0.00000000 0.00000000 0.00000000 0.00257577
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
51 -0.00046362 0.00035543 -0.00008098 -0.00001867 0.00000000
52 0.00000000 0.00000000 0.00000000 0.00000000 0.00257577
53 0.00035543 0.00046362 0.00001867 -0.00008098 0.00000000
54 0.00000000 0.00000000 0.00000000 0.00000000 0.00661038
55 0.00000000 0.00000000 0.00000000 0.00000000 0.06269650
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 0.00193102 -0.00148040 0.00034395 0.00007927 0.00000000
58 0.00000000 0.00000000 0.00000000 0.00000000 0.06269650
59 -0.00148040 -0.00193102 -0.00007927 0.00034395 0.00000000
60 0.00000000 0.00000000 0.00000000 0.00000000 0.04436795
61 -0.14885395 0.11411798 1.11610558 0.25724141 0.00000000
62 0.05103511 0.06656951 -0.11504186 0.49913759 0.00000000
63 0.00000000 0.00000000 0.00000000 0.00000000 -0.38267648
64 -0.06656951 0.05103511 0.49913759 0.11504186 0.00000000
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
66 -0.06671450 0.05114627 0.49911395 0.11503641 0.00000000
67 0.11411798 0.14885395 -0.25724141 1.11610558 0.00000000
68 0.00000000 0.00000000 0.00000000 0.00000000 -0.38267648
69 0.05114627 0.06671450 -0.11503641 0.49911395 0.00000000
70 0.00000000 0.00000000 0.00000000 0.00000000 -0.85463875
11 12 13 14 15
1 2.91253507 0.18583348 0.01579681 0.00000000 0.00000000
2 1.31653825 0.14952840 -0.05580117 0.00000000 0.00000000
3 -6.84338572 -0.56663856 0.01716109 0.00000000 0.00000000
4 0.76348464 0.20132138 0.00434363 0.00000000 0.00000000
5 0.00000000 0.00000000 0.00000000 -1.25243424 -1.81968415
6 0.00000000 0.00000000 0.00000000 1.81968415 -1.25243424
7 -0.03925044 0.09102671 -1.78605757 0.00000000 0.00000000
8 0.00000000 0.00000000 0.00000000 4.75521285 6.90893395
9 0.00000000 0.00000000 0.00000000 -6.90893395 4.75521285
10 0.14756356 -0.33430345 6.77203671 0.00000000 0.00000000
11 0.00000000 0.00000000 0.00000000 -0.90612840 -1.31653019
12 0.00000000 0.00000000 0.00000000 1.31653019 -0.90612840
13 0.00814193 0.13314715 -1.25027664 0.00000000 0.00000000
14 0.06058812 0.00169459 -0.00193966 0.00000000 0.00000000
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
16 0.00000000 0.00000000 0.00000000 0.00042655 0.00061975
17 0.06058812 0.00169459 -0.00193966 0.00000000 0.00000000
18 0.00000000 0.00000000 0.00000000 -0.00061975 0.00042655
19 0.06266167 0.00142832 0.01268860 0.00000000 0.00000000
20 0.98156799 0.07065975 0.03741886 0.00000000 0.00000000
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
22 0.00000000 0.00000000 0.00000000 -0.00274642 -0.00399032
23 0.98156799 0.07065975 0.03741886 0.00000000 0.00000000
24 0.00000000 0.00000000 0.00000000 0.00399032 -0.00274642
25 0.97114277 0.06727261 -0.05470238 0.00000000 0.00000000
26 0.00000000 0.00000000 0.00000000 -1.85103569 -2.68940292
27 0.00000000 0.00000000 0.00000000 1.20273755 -0.82780833
28 -0.02678210 0.05972362 -1.18156332 0.00000000 0.00000000
29 0.00000000 0.00000000 0.00000000 -0.82780833 -1.20273755
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
31 0.00000000 0.00000000 0.00000000 -0.82784818 -1.20279545
32 0.00000000 0.00000000 0.00000000 2.68940292 -1.85103569
33 -0.02678210 0.05972362 -1.18156332 0.00000000 0.00000000
34 0.00000000 0.00000000 0.00000000 1.20279545 -0.82784818
35 -0.06039223 0.13476466 -2.64379942 0.00000000 0.00000000
36 0.33521637 -2.99232787 0.03343714 0.00000000 0.00000000
37 0.08208305 -1.29705484 -0.03579501 0.00000000 0.00000000
38 -0.62413504 6.74423176 -0.10019934 0.00000000 0.00000000
39 -0.08991330 -0.65119477 0.08735661 0.00000000 0.00000000
40 0.00000000 0.00000000 0.00000000 -0.25286776 -0.36739610
41 0.00000000 0.00000000 0.00000000 0.36739610 -0.25286776
42 0.09981653 -0.02215828 1.28108939 0.00000000 0.00000000
43 0.00000000 0.00000000 0.00000000 0.95197923 1.38314768
44 0.00000000 0.00000000 0.00000000 -1.38314768 0.95197923
45 -0.36648065 0.08313400 -4.82073788 0.00000000 0.00000000
46 0.00000000 0.00000000 0.00000000 -0.16613403 -0.24137912
47 0.00000000 0.00000000 0.00000000 0.24137912 -0.16613403
48 0.14278470 0.03087576 0.79923542 0.00000000 0.00000000
49 0.00891908 -0.06240796 -0.00438504 0.00000000 0.00000000
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
51 0.00000000 0.00000000 0.00000000 -0.00197743 -0.00287304
52 0.00891908 -0.06240796 -0.00438504 0.00000000 0.00000000
53 0.00000000 0.00000000 0.00000000 0.00287304 -0.00197743
54 0.00978080 -0.06438962 0.01899880 0.00000000 0.00000000
55 0.10411912 -1.00930029 0.06549284 0.00000000 0.00000000
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 0.00000000 0.00000000 0.00000000 0.01218872 0.01770920
58 0.10411912 -1.00930029 0.06549284 0.00000000 0.00000000
59 0.00000000 0.00000000 0.00000000 -0.01770920 0.01218872
60 0.10384620 -0.99864743 -0.07707736 0.00000000 0.00000000
61 0.00000000 0.00000000 0.00000000 -0.37445223 -0.54404836
62 0.00000000 0.00000000 0.00000000 0.24330582 -0.16746013
63 0.06560246 -0.01549167 0.84848876 0.00000000 0.00000000
64 0.00000000 0.00000000 0.00000000 -0.16746013 -0.24330582
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
66 0.00000000 0.00000000 0.00000000 -0.16766928 -0.24360970
67 0.00000000 0.00000000 0.00000000 0.54404836 -0.37445223
68 0.06560246 -0.01549167 0.84848876 0.00000000 0.00000000
69 0.00000000 0.00000000 0.00000000 0.24360970 -0.16766928
70 0.14797038 -0.03490582 1.90010522 0.00000000 0.00000000
16 17 18 19 20
1 0.00000000 0.00000000 -0.05996706 0.00000000 0.00000000
2 0.00000000 0.00000000 -0.04140788 0.00000000 0.00000000
3 0.00000000 0.00000000 0.29860259 0.00000000 0.00000000
4 0.00000000 0.00000000 -0.18014473 0.00000000 0.00000000
5 0.32629039 0.29801103 0.00000000 0.00000000 0.00000000
6 -0.29801103 0.32629039 0.00000000 0.00000000 0.00000000
7 0.00000000 0.00000000 -1.22386329 0.00000000 0.00000000
8 -1.24390491 -1.13609653 0.00000000 0.00000000 0.00000000
9 1.13609653 -1.24390491 0.00000000 0.00000000 0.00000000
10 0.00000000 0.00000000 4.67665996 0.00000000 0.00000000
11 0.24963142 0.22799604 0.00000000 0.00000000 0.00000000
12 -0.22799604 0.24963142 0.00000000 0.00000000 0.00000000
13 0.00000000 0.00000000 -0.99996605 0.00000000 0.00000000
14 0.00000000 0.00000000 0.02820923 0.12725951 0.00017277
15 0.00000000 0.00000000 0.00000000 0.00019950 -0.14694662
16 0.00410860 0.00375251 0.00000000 0.00000000 0.00000000
17 0.00000000 0.00000000 0.02820923 -0.12725951 -0.00017277
18 -0.00375251 0.00410860 0.00000000 0.00000000 0.00000000
19 0.00000000 0.00000000 -0.06295030 0.00000000 0.00000000
20 0.00000000 0.00000000 -0.25040946 -0.93424881 -0.00126835
21 0.00000000 0.00000000 0.00000000 -0.00146456 1.07877761
22 -0.02736149 -0.02499009 0.00000000 0.00000000 0.00000000
23 0.00000000 0.00000000 -0.25040946 0.93424881 0.00126835
24 0.02499009 -0.02736149 0.00000000 0.00000000 0.00000000
25 0.00000000 0.00000000 0.38586680 0.00000000 0.00000000
26 0.48071197 0.43904900 0.00000000 0.00000000 0.00000000
27 -0.19634868 0.21498093 0.00000000 0.00000000 0.00000000
28 0.00000000 0.00000000 -0.80535137 0.00000428 0.00000001
29 0.21498093 0.19634868 0.00000000 0.00000000 0.00000000
30 0.00000000 0.00000000 0.00000000 0.00000001 -0.00000494
31 0.21469382 0.19608645 0.00000000 0.00000000 0.00000000
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37 0.00000000 0.00000000 0.10615689 -25.74814853 26.76456717
38 0.00000000 0.00000000 0.50206889 -31.21620421 32.71425194
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43 6.07257655 6.55438645 0.00000000 0.00000000 0.00000000
44 -6.55438645 6.07257655 0.00000000 0.00000000 0.00000000
45 0.00000000 0.00000000 -8.11753115 0.15035821 -0.09668259
46 -0.44991504 -0.48561217 0.00000000 0.00000000 0.00000000
47 0.48561217 -0.44991504 0.00000000 0.00000000 0.00000000
48 0.00000000 0.00000000 0.65530659 0.00103952 0.05032764
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50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
51 -0.00036517 -0.00039415 0.00000000 0.00000000 0.00000000
52 0.00000000 0.00000000 0.01812410 3.44596138 -3.57656187
53 0.00039415 -0.00036517 0.00000000 0.00000000 0.00000000
54 0.00000000 0.00000000 0.04634684 3.44560557 -3.57289677
55 0.00000000 0.00000000 -0.04395174 3.19368987 -3.36110215
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 0.00029544 0.00031889 0.00000000 0.00000000 0.00000000
58 0.00000000 0.00000000 -0.04395174 3.19368987 -3.36110215
59 -0.00031889 0.00029544 0.00000000 0.00000000 0.00000000
60 0.00000000 0.00000000 -0.06787747 3.19003510 -3.37148034
61 -3.40555126 -3.67575424 0.00000000 0.00000000 0.00000000
62 1.64384727 -1.52300882 0.00000000 0.00000000 0.00000000
63 0.00000000 0.00000000 2.01050330 -0.03260082 0.01691982
64 -1.52300882 -1.64384727 0.00000000 0.00000000 0.00000000
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
66 -1.52307010 -1.64391341 0.00000000 0.00000000 0.00000000
67 3.67575424 -3.40555126 0.00000000 0.00000000 0.00000000
68 0.00000000 0.00000000 2.01050330 -0.03260082 0.01691982
69 1.64391341 -1.52307010 0.00000000 0.00000000 0.00000000
70 0.00000000 0.00000000 4.50044701 -0.07421812 0.03755991
-----------------------------------------
UHF spin-down orbital coefficients
-----------------------------------------
1 2 3 4 5
1 0.00716639 -0.72377306 0.10006751 -0.06080243 -0.11920652
2 -0.00044183 -0.01958218 0.00492092 0.35281094 -0.10673816
3 -0.00386824 0.77023501 -0.03417192 -2.88703021 1.01317573
4 0.00029508 -0.86772869 0.18628572 1.80024169 -0.59301094
5 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
6 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
7 0.00016072 0.00150583 -0.02665570 0.02330059 0.50456733
8 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
9 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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12 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
13 0.00017334 0.00158740 -0.06935186 0.03279208 0.89099350
14 0.00004312 -0.00879151 -0.00021120 0.02438907 -0.00854181
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
16 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
17 0.00004312 -0.00879151 -0.00021120 0.02438907 -0.00854181
18 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
19 0.00005805 -0.00880534 -0.00133034 0.02358640 -0.01280236
20 0.00024930 -0.07790512 -0.00217127 0.31103389 -0.12239318
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22 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
23 0.00024930 -0.07790512 -0.00217127 0.31103389 -0.12239318
24 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
25 0.00027691 -0.07786675 0.00086557 0.31407435 -0.10436510
26 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
27 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
28 0.00007105 0.00101897 -0.01712303 0.01532951 0.33044244
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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 0.00007105 0.00101897 -0.01712303 0.01532951 0.33044244
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35 0.00019137 0.00228233 -0.03760254 0.03462845 0.74033009
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37 -0.00495295 -0.00408573 -0.23852059 -0.04658845 -0.01768924
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70 -0.00005312 0.01591224 -0.03028934 -0.18586751 -0.91227691
6 7 8 9 10
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5 -0.12780111 -0.00333983 0.48141519 0.62041605 0.00000000
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31 -0.08403537 -0.00219610 0.31400026 0.40466276 0.00000000
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35 0.00000000 0.00000000 0.00000000 0.00000000 -0.85463875
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43 2.61908013 0.06844447 0.19153677 0.24683991 0.00000000
44 -0.06844447 2.61908013 -0.24683991 0.19153677 0.00000000
45 0.00000000 0.00000000 0.00000000 0.00000000 1.14525867
46 -1.48246165 -0.03874120 -0.12667877 -0.16325521 0.00000000
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51 -0.00008900 -0.00000233 0.00039692 0.00051152 0.00000000
52 0.00000000 0.00000000 0.00000000 0.00000000 0.00219747
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55 0.00000000 0.00000000 0.00000000 0.00000000 0.06047609
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61 -1.05599534 -0.02759635 -0.07670338 -0.09885024 0.00000000
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69 0.01234222 -0.47228459 0.04404808 -0.03417934 0.00000000
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11 12 13 14 15
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16 17 18 19 20
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60 0.00000000 0.00000000 0.00000000 0.00000000 -0.06478850
61 0.00000000 0.00000000 -0.00494928 -0.00101248 0.00000000
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63 0.00000000 -0.00000068 0.00000000 0.00000000 0.02140845
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65 -0.00000079 -0.00000000 0.00000000 0.00000000 0.00000000
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69 0.00000000 0.00000000 0.00045625 -0.00223027 0.00000000
70 0.00000000 0.00000000 0.00000000 0.00000000 0.04868402
61 62 63 64 65
1 -3.74562107 5.02907724 0.00000000 -0.00000000 -13.47898763
2 0.91066482 -1.13831609 0.00000000 0.00000000 3.01482360
3 2.41556149 -3.34477718 0.00000000 0.00000000 8.91869156
4 1.02741003 -1.29085214 0.00000000 0.00000000 3.56271886
5 0.00000000 0.00000000 -0.14960089 -0.11797994 0.00000000
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7 0.13725436 -0.56282228 0.00000000 0.00000000 -0.21164824
8 0.00000000 0.00000000 1.04525364 0.82431969 0.00000000
9 0.00000000 0.00000000 -0.82431969 1.04525364 0.00000000
10 -1.00208096 4.05287082 0.00000000 0.00000000 1.47385714
11 0.00000000 0.00000000 -0.07173438 -0.05657198 0.00000000
12 0.00000000 0.00000000 0.05657198 -0.07173438 0.00000000
13 0.08202548 -0.25338254 0.00000000 0.00000000 -0.10375774
14 0.12579136 -0.18730267 0.00000000 0.00000000 0.54764267
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20 -0.23192966 0.31888633 0.00000000 0.00000000 -0.88237546
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24 0.00000000 0.00000000 -0.00154101 0.00195404 0.00000000
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32 0.00000000 0.00000000 0.46749994 -0.59279915 0.00000000
33 0.25510856 -1.03681625 0.00000000 0.00000000 -0.37380816
34 0.00000000 0.00000000 0.20875249 -0.26470228 0.00000000
35 0.56897569 -2.31405213 0.00000000 0.00000000 -0.83439146
36 -14.18575596 -4.07975757 0.00000000 0.00000000 1.98799858
37 3.22245047 0.86332572 0.00000000 0.00000000 -0.40481803
38 9.37834821 2.76077253 0.00000000 0.00000000 -1.35654127
39 3.75085475 1.05371860 0.00000000 0.00000000 -0.48808728
40 0.00000000 0.00000000 -1.06518672 -0.84003954 0.00000000
41 0.00000000 0.00000000 0.84003954 -1.06518672 0.00000000
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44 0.00000000 -0.00000000 -5.55258621 7.04078890 -0.00000000
45 1.46169540 -6.77478341 0.00000000 -0.00000000 -3.12730078
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49 0.55444377 0.18268564 0.00000000 0.00000000 -0.09182228
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
51 0.00000000 0.00000000 0.00032382 0.00025538 0.00000000
52 0.55444377 0.18268564 0.00000000 0.00000000 -0.09182228
53 0.00000000 0.00000000 -0.00025538 0.00032382 0.00000000
54 0.56034844 0.17566949 0.00000000 0.00000000 -0.10007014
55 -0.92602217 -0.28214500 0.00000000 0.00000000 0.13438447
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 0.00000000 0.00000000 -0.00026304 -0.00020744 0.00000000
58 -0.92602217 -0.28214500 0.00000000 0.00000000 0.13438447
59 0.00000000 0.00000000 0.00020744 -0.00026304 0.00000000
60 -0.93024133 -0.27777168 0.00000000 0.00000000 0.14421021
61 0.00000000 0.00000000 -3.94814032 -3.11362687 0.00000000
62 0.00000000 0.00000000 1.39245627 -1.76566203 0.00000000
63 -0.37263629 1.70297474 0.00000000 0.00000000 0.78756661
64 0.00000000 0.00000000 -1.76566203 -1.39245627 0.00000000
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
66 0.00000000 0.00000000 -1.76560645 -1.39241244 0.00000000
67 0.00000000 0.00000000 3.11362687 -3.94814032 0.00000000
68 -0.37263629 1.70297474 0.00000000 0.00000000 0.78756661
69 0.00000000 0.00000000 1.39241244 -1.76560645 0.00000000
70 -0.83199888 3.80608323 0.00000000 0.00000000 1.76072236
66 67 68 69 70
1 0.00000000 0.00000000 -0.61542317 53.05674313 55.31449842
2 0.00000000 0.00000000 0.10615689 -25.74814851 -26.76456719
3 0.00000000 0.00000000 0.50206889 -31.21620419 -32.71425196
4 0.00000000 0.00000000 0.09170941 -14.96728811 -15.46320896
5 0.74025118 -1.12289158 0.00000000 0.00000000 0.00000000
6 -1.12289158 -0.74025118 0.00000000 0.00000000 0.00000000
7 0.00000000 0.00000000 -1.28335472 0.04016761 0.02580250
8 -4.91786716 7.45994305 0.00000000 0.00000000 0.00000000
9 7.45994305 4.91786716 0.00000000 0.00000000 0.00000000
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11 0.36436303 -0.55270453 0.00000000 0.00000000 0.00000000
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24 -0.00036294 -0.00023927 0.00000000 0.00000000 0.00000000
25 0.00000000 0.00000000 -0.06787747 3.19003509 3.37148034
26 2.75798066 -4.18359789 0.00000000 0.00000000 0.00000000
27 -1.87096185 -1.23340645 0.00000000 0.00000000 0.00000000
28 0.00000000 0.00000000 -2.01050330 0.03260082 0.01691982
29 1.23340645 -1.87096185 0.00000000 0.00000000 0.00000000
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
31 1.23345608 -1.87103713 0.00000000 0.00000000 0.00000000
32 -4.18359789 -2.75798066 0.00000000 0.00000000 0.00000000
33 0.00000000 0.00000000 -2.01050330 0.03260082 0.01691982
34 -1.87103713 -1.23345608 0.00000000 0.00000000 0.00000000
35 0.00000000 0.00000000 -4.50044701 0.07421812 0.03755991
36 0.00000000 0.00000000 0.00882150 54.56505274 -53.82363936
37 0.00000000 0.00000000 0.01769866 -26.47854992 26.04177827
38 0.00000000 0.00000000 -0.09476694 -32.10909336 31.83770555
39 0.00000000 0.00000000 0.07455692 -15.38872911 15.04257131
40 -0.12834369 0.19468534 0.00000000 0.00000000 0.00000000
41 0.19468534 0.12834369 0.00000000 0.00000000 0.00000000
42 0.00000000 0.00000000 -0.88740612 -0.04084367 0.02469032
43 0.81319445 -1.23353968 0.00000000 0.00000000 0.00000000
44 -1.23353968 -0.81319445 0.00000000 0.00000000 0.00000000
45 0.00000000 0.00000000 5.35783208 0.15286696 -0.09252419
46 -0.06409889 0.09723200 0.00000000 0.00000000 0.00000000
47 0.09723200 0.06409889 0.00000000 0.00000000 0.00000000
48 0.00000000 0.00000000 -0.46460264 -0.00034336 0.05034076
49 0.00000000 0.00000000 0.01319273 3.54367570 -3.47996038
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
51 -0.00163038 0.00247313 0.00000000 0.00000000 0.00000000
52 0.00000000 0.00000000 0.01319273 3.54367570 -3.47996038
53 0.00247313 0.00163038 0.00000000 0.00000000 0.00000000
54 0.00000000 0.00000000 -0.02259631 3.54321781 -3.47630949
55 0.00000000 0.00000000 -0.00051229 3.28571617 -3.27168461
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 0.00133426 -0.00202395 0.00000000 0.00000000 0.00000000
58 0.00000000 0.00000000 -0.00051229 3.28571617 -3.27168461
59 -0.00202395 -0.00133426 0.00000000 0.00000000 0.00000000
60 0.00000000 0.00000000 0.03007349 3.28235504 -3.28215570
61 -0.45141919 0.68476055 0.00000000 0.00000000 0.00000000
62 0.30623423 0.20188080 0.00000000 0.00000000 0.00000000
63 0.00000000 0.00000000 -1.31147439 -0.03303047 0.01602131
64 -0.20188080 0.30623423 0.00000000 0.00000000 0.00000000
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
66 -0.20216218 0.30666106 0.00000000 0.00000000 0.00000000
67 0.68476055 0.45141919 0.00000000 0.00000000 0.00000000
68 0.00000000 0.00000000 -1.31147439 -0.03303047 0.01602131
69 0.30666106 0.20216218 0.00000000 0.00000000 0.00000000
70 0.00000000 0.00000000 -2.93885003 -0.07517513 0.03551047
---------------------------------------
UHF spin-up orbital energies
---------------------------------------
1
1 -0.49993142
2 0.04680220
3 0.24982508
4 0.35391942
5 0.45059597
6 0.47694795
7 0.47694795
8 0.54599414
9 0.54599414
10 0.62160609
11 1.12656350
12 1.22266082
13 1.78201080
14 1.82280558
15 1.82280558
16 1.89726282
17 1.89726282
18 1.97514452
19 2.06811312
20 2.06811312
21 2.06833682
22 2.06833682
23 2.08655332
24 2.11288015
25 2.11288015
26 2.11301453
27 2.11301453
28 2.13724232
29 3.05056204
30 3.14049552
31 4.39639430
32 4.42730002
33 4.42730002
34 4.48309525
35 4.48309525
36 4.58970068
37 6.05495568
38 6.05495568
39 6.05495680
40 6.05495680
41 6.05495992
42 6.05495992
43 6.05524021
44 6.08664783
45 6.08664783
46 6.08664812
47 6.08664812
48 6.08664856
49 6.08664856
50 6.08692018
51 8.12077600
52 8.12077600
53 8.12079725
54 8.12079725
55 8.12407901
56 8.16490318
57 8.16490318
58 8.16492468
59 8.16492468
60 8.16877702
61 9.63503297
62 9.69046050
63 9.69919474
64 9.69919474
65 9.70902928
66 9.74439136
67 9.74439136
68 9.78952570
69 22.22440646
70 22.65742670
---------------------------------------
UHF spin-down orbital energies
---------------------------------------
1
1 -0.49993142
2 0.04680220
3 0.24982508
4 0.35391942
5 0.45059597
6 0.47694795
7 0.47694795
8 0.54599414
9 0.54599414
10 0.62160609
11 1.12656350
12 1.22266082
13 1.78201080
14 1.82280558
15 1.82280558
16 1.89726282
17 1.89726282
18 1.97514452
19 2.06811312
20 2.06811312
21 2.06833682
22 2.06833682
23 2.08655332
24 2.11288015
25 2.11288015
26 2.11301453
27 2.11301453
28 2.13724232
29 3.05056204
30 3.14049552
31 4.39639430
32 4.42730002
33 4.42730002
34 4.48309525
35 4.48309525
36 4.58970068
37 6.05495568
38 6.05495568
39 6.05495680
40 6.05495680
41 6.05495992
42 6.05495992
43 6.05524021
44 6.08664783
45 6.08664783
46 6.08664812
47 6.08664812
48 6.08664856
49 6.08664856
50 6.08692018
51 8.12077600
52 8.12077600
53 8.12079725
54 8.12079725
55 8.12407901
56 8.16490318
57 8.16490318
58 8.16492468
59 8.16492468
60 8.16877702
61 9.63503297
62 9.69046050
63 9.69919474
64 9.69919474
65 9.70902928
66 9.74439136
67 9.74439136
68 9.78952570
69 22.22440646
70 22.65742670
Total CPU time for UHF = 1.559 seconds
AO to MO transformation... Please be patient
Total CPU time for AO to MO transformation = 16.056 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 | 0.548828 | 14.934366 |
| 2 | 0.549233 | 14.945382 |
| 3 | 0.794252 | 21.612702 |
| 4 | 0.794401 | 21.616760 |
| 5 | 0.857640 | 23.337586 |
| 6 | 0.858428 | 23.359022 |
| 7 | 0.979467 | 26.652646 |
| 8 | 0.990703 | 26.958405 |
| 9 | 1.029775 | 28.021607 |
| 10 | 1.029775 | 28.021607 |
| 11 | 1.036491 | 28.204350 |
| 12 | 1.036491 | 28.204350 |
| 13 | 1.053271 | 28.660964 |
| 14 | 1.053271 | 28.660964 |
| 15 | 1.053381 | 28.663951 |
| 16 | 1.053381 | 28.663951 |
| 17 | 1.148216 | 31.244549 |
| 18 | 1.149013 | 31.266249 |
| 19 | 1.699809 | 46.254164 |
| 20 | 1.700930 | 46.284662 |
-------------------------------------------------------------
*** 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| -13.603827 -13.603827| 0.023050 0.023050| 0.963825 0.963825| -13.581610 -13.581610|
| 2| 1.273553 1.273553| -0.758240 -0.758240| 0.982120 0.982120| 0.528870 0.528870|
| 3| 6.798087 6.798087| -0.182661 -0.182661| 0.993321 0.993321| 6.616646 6.616646|
| 4| 9.630638 9.630638| -0.961262 -0.961262| 0.969604 0.969604| 8.698595 8.698595|
| 5| 12.261341 12.261341| -0.371378 -0.371378| 0.986647 0.986647| 11.894922 11.894922|
| 6| 12.978415 12.978415| -0.295937 -0.295937| 0.990194 0.990194| 12.685380 12.685380|
| 7| 12.978415 12.978415| -0.295937 -0.295937| 0.990194 0.990194| 12.685380 12.685380|
| 8| 14.857257 14.857257| -0.573198 -0.573198| 0.978361 0.978361| 14.296463 14.296463|
| 9| 14.857257 14.857257| -0.573198 -0.573198| 0.978361 0.978361| 14.296463 14.296463|
| 10| 16.914763 16.914763| -0.565324 -0.565324| 0.939748 0.939748| 16.383502 16.383502|
| 11| 30.655354 30.655354| -0.478060 -0.478060| 0.779690 0.779690| 30.282616 30.282616|
| 12| 33.270296 33.270296| -0.467130 -0.467130| 0.487213 0.487213| 33.042704 33.042704|
| 13| 48.490984 48.490984| -0.503286 -0.503286| 0.572028 0.572028| 48.203090 48.203090|
| 14| 49.601066 49.601066| -0.848401 -0.848401| 0.946494 0.946494| 48.798060 48.798060|
| 15| 49.601066 49.601066| -0.848401 -0.848401| 0.946494 0.946494| 48.798060 48.798060|
| 16| 51.627151 51.627151| -1.050676 -1.050676| 0.931698 0.931698| 50.648238 50.648238|
| 17| 51.627151 51.627151| -1.050676 -1.050676| 0.931698 0.931698| 50.648238 50.648238|
| 18| 53.746420 53.746420| -1.063211 -1.063211| 0.806130 0.806130| 52.889334 52.889334|
| 19| 56.276224 56.276224| -0.566733 -0.566733| 0.955059 0.955059| 55.734961 55.734961|
| 20| 56.276224 56.276224| -0.566733 -0.566733| 0.955059 0.955059| 55.734961 55.734961|
| 21| 56.282312 56.282312| -0.541816 -0.541816| 0.950216 0.950216| 55.767470 55.767470|
| 22| 56.282312 56.282312| -0.541816 -0.541816| 0.950216 0.950216| 55.767470 55.767470|
| 23| 56.778008 56.778008| -0.652015 -0.652015| 0.854864 0.854864| 56.220624 56.220624|
| 24| 57.494397 57.494397| -0.666680 -0.666680| 0.950316 0.950316| 56.860841 56.860841|
| 25| 57.494397 57.494397| -0.666680 -0.666680| 0.950316 0.950316| 56.860841 56.860841|
| 26| 57.498054 57.498054| -0.642817 -0.642817| 0.945961 0.945961| 56.889974 56.889974|
| 27| 57.498054 57.498054| -0.642817 -0.642817| 0.945961 0.945961| 56.889974 56.889974|
| 28| 58.157326 58.157326| -0.808736 -0.808736| 0.717937 0.717937| 57.576704 57.576704|
| 29| 83.010021 83.010021| 0.362971 0.362971| 0.650999 0.650999| 83.246315 83.246315|
| 30| 85.457236 85.457236| 0.955843 0.955843| 0.298454 0.298454| 85.742511 85.742511|
| 31| 119.631982 119.631982| -0.526165 -0.526165| 0.857349 0.857349| 119.180875 119.180875|
| 32| 120.472970 120.472970| -0.734723 -0.734723| 0.726232 0.726232| 119.939390 119.939390|
| 33| 120.472970 120.472970| -0.734723 -0.734723| 0.726232 0.726232| 119.939390 119.939390|
| 34| 121.991236 121.991236| -0.775046 -0.775046| 0.863462 0.863462| 121.322013 121.322013|
| 35| 121.991236 121.991236| -0.775046 -0.775046| 0.863462 0.863462| 121.322013 121.322013|
| 36| 124.892117 124.892117| -0.858016 -0.858016| 0.879216 0.879216| 124.137735 124.137735|
| 37| 164.763736 164.763736| -0.774992 -0.774992| 0.959261 0.959261| 164.020317 164.020317|
| 38| 164.763736 164.763736| -0.774992 -0.774992| 0.959261 0.959261| 164.020317 164.020317|
| 39| 164.763767 164.763767| -0.773770 -0.773770| 0.959222 0.959222| 164.021549 164.021549|
| 40| 164.763767 164.763767| -0.773770 -0.773770| 0.959222 0.959222| 164.021549 164.021549|
| 41| 164.763852 164.763852| -0.772329 -0.772329| 0.959139 0.959139| 164.023081 164.023081|
| 42| 164.763852 164.763852| -0.772329 -0.772329| 0.959139 0.959139| 164.023081 164.023081|
| 43| 164.771479 164.771479| -0.771891 -0.771891| 0.958771 0.958771| 164.031411 164.031411|
| 44| 165.626124 165.626124| -0.812122 -0.812122| 0.957106 0.957106| 164.848837 164.848837|
| 45| 165.626124 165.626124| -0.812122 -0.812122| 0.957106 0.957106| 164.848837 164.848837|
| 46| 165.626131 165.626131| -0.813353 -0.813353| 0.957149 0.957149| 164.847631 164.847631|
| 47| 165.626131 165.626131| -0.813353 -0.813353| 0.957149 0.957149| 164.847631 164.847631|
| 48| 165.626144 165.626144| -0.810813 -0.810813| 0.956675 0.956675| 164.850459 164.850459|
| 49| 165.626144 165.626144| -0.810813 -0.810813| 0.956675 0.956675| 164.850459 164.850459|
| 50| 165.633535 165.633535| -0.811512 -0.811512| 0.952356 0.952356| 164.860686 164.860686|
| 51| 220.977570 220.977570| -2.243983 -2.243983| 0.865780 0.865780| 219.034775 219.034775|
| 52| 220.977570 220.977570| -2.243983 -2.243983| 0.865780 0.865780| 219.034775 219.034775|
| 53| 220.978149 220.978149| -2.227677 -2.227677| 0.863486 0.863486| 219.054581 219.054581|
| 54| 220.978149 220.978149| -2.227677 -2.227677| 0.863486 0.863486| 219.054581 219.054581|
| 55| 221.067450 221.067450| -2.232322 -2.232322| 0.861661 0.861661| 219.143946 219.143946|
| 56| 222.178332 222.178332| -2.338981 -2.338981| 0.858955 0.858955| 220.169253 220.169253|
| 57| 222.178332 222.178332| -2.338981 -2.338981| 0.858955 0.858955| 220.169253 220.169253|
| 58| 222.178917 222.178917| -2.323133 -2.323133| 0.857533 0.857533| 220.186753 220.186753|
| 59| 222.178917 222.178917| -2.323133 -2.323133| 0.857533 0.857533| 220.186753 220.186753|
| 60| 222.283745 222.283745| -2.329205 -2.329205| 0.843746 0.843746| 220.318488 220.318488|
| 61| 262.182601 262.182601| -2.746857 -2.746857| 0.881185 0.881185| 259.762114 259.762114|
| 62| 263.690861 263.690861| -1.943183 -1.943183| 0.806036 0.806036| 262.124586 262.124586|
| 63| 263.928532 263.928532| -1.714846 -1.714846| 0.928519 0.928519| 262.336264 262.336264|
| 64| 263.928532 263.928532| -1.714846 -1.714846| 0.928519 0.928519| 262.336264 262.336264|
| 65| 264.196144 264.196144| -2.612455 -2.612455| 0.607938 0.607938| 262.607933 262.607933|
| 66| 265.158395 265.158395| -1.787878 -1.787878| 0.924977 0.924977| 263.504649 263.504649|
| 67| 265.158395 265.158395| -1.787878 -1.787878| 0.924977 0.924977| 263.504649 263.504649|
| 68| 266.386563 266.386563| -1.862928 -1.862928| 0.902180 0.902180| 264.705866 264.705866|
| 69| 604.756903 604.756903| -0.834774 -0.834774| 0.973065 0.973065| 603.944614 603.944614|
| 70| 616.539984 616.539984| -1.495818 -1.495818| 0.889757 0.889757| 615.209070 615.209070|
--------------------------------------------------------------------------------------------------------------------------------
UG0W0 HOMO energy: -13.581610 eV
UG0W0 LUMO energy: 0.528870 eV
UG0W0 HOMO-LUMO gap : 14.110481 eV
--------------------------------------------------------------------------------------------------------------------------------
RPA@UG0W0 total energy : -1.028297 au
RPA@UG0W0 correlation energy: -0.028351 au
GM@UG0W0 total energy : -1.054166 au
GM@UG0W0 correlation energy: -0.054220 au
--------------------------------------------------------------------------------------------------------------------------------
-------------------------------------------------------------
BSE@UGW calculation: spin-conserved manifold
-------------------------------------------------------------
| State | Excitation energy (au) | Excitation energy (eV) |
-------------------------------------------------------------
| 1 | 0.353812 | 9.627708 |
| 2 | 0.354149 | 9.636891 |
| 3 | 0.483947 | 13.168866 |
| 4 | 0.485469 | 13.210290 |
| 5 | 0.577292 | 15.708928 |
| 6 | 0.589391 | 16.038146 |
| 7 | 0.604546 | 16.450529 |
| 8 | 0.604546 | 16.450529 |
| 9 | 0.612062 | 16.655048 |
| 10 | 0.612062 | 16.655048 |
| 11 | 0.699263 | 19.027912 |
| 12 | 0.701325 | 19.084017 |
| 13 | 0.867473 | 23.605145 |
| 14 | 0.867473 | 23.605145 |
| 15 | 0.867624 | 23.609249 |
| 16 | 0.867624 | 23.609249 |
| 17 | 0.893407 | 24.310832 |
| 18 | 0.895184 | 24.359197 |
| 19 | 1.245045 | 33.879403 |
| 20 | 1.245169 | 33.882775 |
-------------------------------------------------------------
---------------------------------------------------------------
Transition dipole moment (au)
---------------------------------------------------------------
# X Y Z dip. str. osc. str.
---------------------------------------------------------------
1 -0.000000 -0.000000 -0.000000 0.000000 0.000000
2 0.000000 0.000000 -0.481319 0.231668 0.054697
3 0.000000 -0.000000 0.269072 0.072400 0.023358
4 -0.000000 0.000000 -0.000000 0.000000 0.000000
5 -0.000000 0.000000 -1.170546 1.370177 0.527329
6 -0.000000 0.000000 -0.000000 0.000000 0.000000
7 -0.000000 0.000000 -0.000000 0.000000 0.000000
8 -0.000000 -0.000000 0.000000 0.000000 0.000000
9 -0.790749 1.076682 0.000000 1.784528 0.728161
10 1.076682 0.790749 0.000000 1.784528 0.728161
11 0.000000 0.000000 -0.386015 0.149007 0.069464
12 0.000000 0.000000 -0.000000 0.000000 0.000000
13 0.012288 0.004547 -0.000000 0.000172 0.000099
14 -0.004547 0.012288 0.000000 0.000172 0.000099
15 0.000000 0.000000 -0.000000 0.000000 0.000000
16 -0.000000 0.000000 -0.000000 0.000000 0.000000
17 -0.000000 -0.000000 0.000000 0.000000 0.000000
18 0.000000 0.000000 0.164159 0.026948 0.016082
19 0.000000 0.000000 -0.003759 0.000014 0.000012
20 -0.000000 0.000000 0.000000 0.000000 0.000000
---------------------------------------------------------------
-------------------------------------------------------------
Excitation n. 1: 9.627708 eV f = 0.0000 <S**2> = 0.2469
-------------------------------------------------------------
1A -> 2A = -0.698319
1B -> 2B = 0.698319
-------------------------------------------------------------
Excitation n. 2: 9.636891 eV f = 0.0547 <S**2> = 0.2628
-------------------------------------------------------------
1A -> 2A = -0.698771
1B -> 2B = -0.698771
-------------------------------------------------------------
Excitation n. 3: 13.168866 eV f = 0.0234 <S**2> = 0.9717
-------------------------------------------------------------
1A -> 3A = -0.697389
1B -> 3B = -0.697389
-------------------------------------------------------------
Excitation n. 4: 13.210290 eV f = 0.0000 <S**2> = 0.9734
-------------------------------------------------------------
1A -> 3A = -0.696938
1B -> 3B = 0.696938
-------------------------------------------------------------
Excitation n. 5: 15.708928 eV f = 0.5273 <S**2> = 0.9059
-------------------------------------------------------------
1A -> 4A = -0.464439
1A -> 5A = 0.485007
1A -> 10A = -0.195926
1B -> 4B = 0.464439
1B -> 5B = 0.485007
1B -> 10B = 0.195926
-------------------------------------------------------------
Excitation n. 6: 16.038146 eV f = 0.0000 <S**2> = 0.8808
-------------------------------------------------------------
1A -> 4A = 0.486747
1A -> 5A = -0.467806
1A -> 10A = 0.193867
1B -> 4B = 0.486747
1B -> 5B = 0.467806
1B -> 10B = 0.193867
-------------------------------------------------------------
Excitation n. 7: 16.450529 eV f = 0.0000 <S**2> = 1.0033
-------------------------------------------------------------
1A -> 6A = -0.674692
1A -> 7A = -0.195811
1B -> 6B = -0.430952
1B -> 7B = 0.554826
-------------------------------------------------------------
Excitation n. 8: 16.450529 eV f = 0.0000 <S**2> = 1.0033
-------------------------------------------------------------
1A -> 6A = -0.195811
1A -> 7A = 0.674692
1B -> 6B = -0.554826
1B -> 7B = -0.430952
-------------------------------------------------------------
Excitation n. 9: 16.655048 eV f = 0.7282 <S**2> = 0.9978
-------------------------------------------------------------
1A -> 6A = -0.673681
1A -> 7A = -0.196104
1B -> 6B = 0.429961
1B -> 7B = -0.554469
-------------------------------------------------------------
Excitation n. 10: 16.655048 eV f = 0.7282 <S**2> = 0.9978
-------------------------------------------------------------
1A -> 6A = 0.196104
1A -> 7A = -0.673681
1B -> 6B = -0.554469
1B -> 7B = -0.429961
-------------------------------------------------------------
Excitation n. 11: 19.027912 eV f = 0.0695 <S**2> = 0.9020
-------------------------------------------------------------
1A -> 4A = 0.529290
1A -> 5A = 0.453336
1A -> 10A = -0.109663
1B -> 4B = -0.529290
1B -> 5B = 0.453336
1B -> 10B = 0.109663
-------------------------------------------------------------
Excitation n. 12: 19.084017 eV f = 0.0000 <S**2> = 0.8976
-------------------------------------------------------------
1A -> 4A = -0.509144
1A -> 5A = -0.473696
1A -> 10A = 0.119700
1B -> 4B = -0.509144
1B -> 5B = 0.473696
1B -> 10B = 0.119700
-------------------------------------------------------------
Excitation n. 13: 23.605145 eV f = 0.0001 <S**2> = 1.0022
-------------------------------------------------------------
1A -> 8A = -0.586893
1A -> 9A = -0.385314
1B -> 8B = 0.211149
1B -> 9B = 0.669572
-------------------------------------------------------------
Excitation n. 14: 23.605145 eV f = 0.0001 <S**2> = 1.0022
-------------------------------------------------------------
1A -> 8A = 0.385314
1A -> 9A = -0.586893
1B -> 8B = -0.669572
1B -> 9B = 0.211149
-------------------------------------------------------------
Excitation n. 15: 23.609249 eV f = 0.0000 <S**2> = 0.9968
-------------------------------------------------------------
1A -> 8A = 0.494602
1A -> 9A = 0.499547
1B -> 9B = 0.699738
-------------------------------------------------------------
Excitation n. 16: 23.609249 eV f = 0.0000 <S**2> = 0.9968
-------------------------------------------------------------
1A -> 8A = -0.499547
1A -> 9A = 0.494602
1B -> 8B = -0.699738
-------------------------------------------------------------
Excitation n. 17: 24.310832 eV f = 0.0000 <S**2> = 1.0181
-------------------------------------------------------------
1A -> 5A = 0.220492
1A -> 10A = 0.668140
1B -> 5B = -0.220492
1B -> 10B = 0.668140
-------------------------------------------------------------
Excitation n. 18: 24.359197 eV f = 0.0161 <S**2> = 0.9708
-------------------------------------------------------------
1A -> 5A = 0.217016
1A -> 10A = 0.669303
1B -> 5B = 0.217016
1B -> 10B = -0.669303
-------------------------------------------------------------
Excitation n. 19: 33.879403 eV f = 0.0000 <S**2> = 1.0027
-------------------------------------------------------------
1A -> 11A = -0.703937
1B -> 11B = -0.703937
-------------------------------------------------------------
Excitation n. 20: 33.882775 eV f = 0.0000 <S**2> = 0.9978
-------------------------------------------------------------
1A -> 11A = -0.703713
1B -> 11B = 0.703713
Thomas-Reiche-Kuhn sum rule = 2.147462
-------------------------------------------------------------------------------
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 = -0.9999462082
-------------------------------------------------------------------------------
Total CPU time for G0W0 = 0.503 seconds
Total CPU time for QuAcK = 19.050 seconds
Reference in New Issue Copy Permalink