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314f247236
BSEdyn/Data/CH2O_aVTZ.out
Pierre-Francois Loos 314f247236 saving work
2020-06-08 10:59:36 +02:00

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******************************************************************************************
* QuAcK QuAcK QuAcK *
* __ __ __ __ __ __ __ __ __ *
* <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ *
* ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / *
*|--------------------------------------------------------------------------------------|*
******************************************************************************************
----------------------
Number of atoms 4
----------------------
----------------------
Number of spin-up electron 8
Number of spin-down electron 8
Total number of electron 16
----------------------
----------------------
Number of core electron 0
Number of Rydberg electron 0
----------------------
------------------
Molecular geometry
------------------
Atom n. 1
Z = 6.0000000000
Atom coordinates: 0.0000000000 0.0000000000 -1.1394766600
Atom n. 2
Z = 8.0000000000
Atom coordinates: 0.0000000000 0.0000000000 1.1440288300
Atom n. 3
Z = 1.0000000000
Atom coordinates: 0.0000000000 1.7662762300 -2.2339865300
Atom n. 4
Z = 1.0000000000
Atom coordinates: 0.0000000000 -1.7662762300 -2.2339865300
------------------
Nuclear repulsion energy = 31.2758075552
------------------
Gaussian basis set
------------------
Atom n. 1
number of shells 14
------------------
s-type shell with K = 8
Exponents Contraction
8236.0000000000 0.0005310000
1235.0000000000 0.0041080000
280.8000000000 0.0210870000
79.2700000000 0.0818530000
25.5900000000 0.2348170000
8.9970000000 0.4344010000
3.3190000000 0.3461290000
0.3643000000 -0.0089830000
s-type shell with K = 8
Exponents Contraction
8236.0000000000 -0.0001130000
1235.0000000000 -0.0008780000
280.8000000000 -0.0045400000
79.2700000000 -0.0181330000
25.5900000000 -0.0557600000
8.9970000000 -0.1268950000
3.3190000000 -0.1703520000
0.3643000000 0.5986840000
s-type shell with K = 1
Exponents Contraction
0.9059000000 1.0000000000
s-type shell with K = 1
Exponents Contraction
0.1285000000 1.0000000000
s-type shell with K = 1
Exponents Contraction
0.0440200000 1.0000000000
p-type shell with K = 3
Exponents Contraction
18.7100000000 0.0140310000
4.1330000000 0.0868660000
1.2000000000 0.2902160000
p-type shell with K = 1
Exponents Contraction
0.3827000000 1.0000000000
p-type shell with K = 1
Exponents Contraction
0.1209000000 1.0000000000
p-type shell with K = 1
Exponents Contraction
0.0356900000 1.0000000000
d-type shell with K = 1
Exponents Contraction
1.0970000000 1.0000000000
d-type shell with K = 1
Exponents Contraction
0.3180000000 1.0000000000
d-type shell with K = 1
Exponents Contraction
0.1000000000 1.0000000000
f-type shell with K = 1
Exponents Contraction
0.7610000000 1.0000000000
f-type shell with K = 1
Exponents Contraction
0.2680000000 1.0000000000
------------------
Atom n. 2
number of shells 14
------------------
s-type shell with K = 8
Exponents Contraction
15330.0000000000 0.0005080000
2299.0000000000 0.0039290000
522.4000000000 0.0202430000
147.3000000000 0.0791810000
47.5500000000 0.2306870000
16.7600000000 0.4331180000
6.2070000000 0.3502600000
0.6882000000 -0.0081540000
s-type shell with K = 8
Exponents Contraction
15330.0000000000 -0.0001150000
2299.0000000000 -0.0008950000
522.4000000000 -0.0046360000
147.3000000000 -0.0187240000
47.5500000000 -0.0584630000
16.7600000000 -0.1364630000
6.2070000000 -0.1757400000
0.6882000000 0.6034180000
s-type shell with K = 1
Exponents Contraction
1.7520000000 1.0000000000
s-type shell with K = 1
Exponents Contraction
0.2384000000 1.0000000000
s-type shell with K = 1
Exponents Contraction
0.0737600000 1.0000000000
p-type shell with K = 3
Exponents Contraction
34.4600000000 0.0159280000
7.7490000000 0.0997400000
2.2800000000 0.3104920000
p-type shell with K = 1
Exponents Contraction
0.7156000000 1.0000000000
p-type shell with K = 1
Exponents Contraction
0.2140000000 1.0000000000
p-type shell with K = 1
Exponents Contraction
0.0597400000 1.0000000000
d-type shell with K = 1
Exponents Contraction
2.3140000000 1.0000000000
d-type shell with K = 1
Exponents Contraction
0.6450000000 1.0000000000
d-type shell with K = 1
Exponents Contraction
0.2140000000 1.0000000000
f-type shell with K = 1
Exponents Contraction
1.4280000000 1.0000000000
f-type shell with K = 1
Exponents Contraction
0.5000000000 1.0000000000
------------------
Atom n. 3
number of shells 9
------------------
s-type shell with K = 3
Exponents Contraction
33.8700000000 0.0060680000
5.0950000000 0.0453080000
1.1590000000 0.2028220000
s-type shell with K = 1
Exponents Contraction
0.3258000000 1.0000000000
s-type shell with K = 1
Exponents Contraction
0.1027000000 1.0000000000
s-type shell with K = 1
Exponents Contraction
0.0252600000 1.0000000000
p-type shell with K = 1
Exponents Contraction
1.4070000000 1.0000000000
p-type shell with K = 1
Exponents Contraction
0.3880000000 1.0000000000
p-type shell with K = 1
Exponents Contraction
0.1020000000 1.0000000000
d-type shell with K = 1
Exponents Contraction
1.0570000000 1.0000000000
d-type shell with K = 1
Exponents Contraction
0.2470000000 1.0000000000
------------------
Atom n. 4
number of shells 9
------------------
s-type shell with K = 3
Exponents Contraction
33.8700000000 0.0060680000
5.0950000000 0.0453080000
1.1590000000 0.2028220000
s-type shell with K = 1
Exponents Contraction
0.3258000000 1.0000000000
s-type shell with K = 1
Exponents Contraction
0.1027000000 1.0000000000
s-type shell with K = 1
Exponents Contraction
0.0252600000 1.0000000000
p-type shell with K = 1
Exponents Contraction
1.4070000000 1.0000000000
p-type shell with K = 1
Exponents Contraction
0.3880000000 1.0000000000
p-type shell with K = 1
Exponents Contraction
0.1020000000 1.0000000000
d-type shell with K = 1
Exponents Contraction
1.0570000000 1.0000000000
d-type shell with K = 1
Exponents Contraction
0.2470000000 1.0000000000
------------------
Number of shells 46
------------------
------------------
Number of basis functions 160
------------------
Nuclear Coordinates (Angstrom)
------------------------------
-----------------------------------------------------------------------
Center Atomic Element Coordinates (Angstroms)
Number X Y Z
-----------------------------------------------------------------------
1 6 C 0.000000 0.000000 -0.602985
2 8 O 0.000000 0.000000 0.605394
3 1 H 0.000000 0.934673 -1.182175
4 1 H 0.000000 -0.934673 -1.182175
-----------------------------------------------------------------------
Nuclear repulsion :
31.275805291
Atomic Basis set
----------------
-----------------------------------------------------------------------
# Angular Coordinates (Bohr) Exponents Coefficients
Momentum X Y Z
-----------------------------------------------------------------------
1-5 S 0.0000 0.0000 -1.1395 8.23600000e+03 5.31000000e-04
1.23500000e+03 4.10800000e-03
2.80800000e+02 2.10870000e-02
7.92700000e+01 8.18530000e-02
2.55900000e+01 2.34817000e-01
8.99700000e+00 4.34401000e-01
3.31900000e+00 3.46129000e-01
3.64300000e-01 -8.98300000e-03
8.23600000e+03 -1.13000000e-04
1.23500000e+03 -8.78000000e-04
2.80800000e+02 -4.54000000e-03
7.92700000e+01 -1.81330000e-02
2.55900000e+01 -5.57600000e-02
8.99700000e+00 -1.26895000e-01
3.31900000e+00 -1.70352000e-01
3.64300000e-01 5.98684000e-01
9.05900000e-01 1.00000000e+00
1.28500000e-01 1.00000000e+00
4.40200000e-02 1.00000000e+00
-----------------------------------------------------------------------
6-17 P 0.0000 0.0000 -1.1395 1.87100000e+01 1.40310000e-02
4.13300000e+00 8.68660000e-02
1.20000000e+00 2.90216000e-01
3.82700000e-01 1.00000000e+00
1.20900000e-01 1.00000000e+00
3.56900000e-02 1.00000000e+00
-----------------------------------------------------------------------
18-35 D 0.0000 0.0000 -1.1395 1.09700000e+00 1.00000000e+00
3.18000000e-01 1.00000000e+00
1.00000000e-01 1.00000000e+00
-----------------------------------------------------------------------
36-55 F 0.0000 0.0000 -1.1395 7.61000000e-01 1.00000000e+00
2.68000000e-01 1.00000000e+00
-----------------------------------------------------------------------
56-60 S 0.0000 0.0000 1.1440 1.53300000e+04 5.08000000e-04
2.29900000e+03 3.92900000e-03
5.22400000e+02 2.02430000e-02
1.47300000e+02 7.91810000e-02
4.75500000e+01 2.30687000e-01
1.67600000e+01 4.33118000e-01
6.20700000e+00 3.50260000e-01
6.88200000e-01 -8.15400000e-03
1.53300000e+04 -1.15000000e-04
2.29900000e+03 -8.95000000e-04
5.22400000e+02 -4.63600000e-03
1.47300000e+02 -1.87240000e-02
4.75500000e+01 -5.84630000e-02
1.67600000e+01 -1.36463000e-01
6.20700000e+00 -1.75740000e-01
6.88200000e-01 6.03418000e-01
1.75200000e+00 1.00000000e+00
2.38400000e-01 1.00000000e+00
7.37600000e-02 1.00000000e+00
-----------------------------------------------------------------------
61-72 P 0.0000 0.0000 1.1440 3.44600000e+01 1.59280000e-02
7.74900000e+00 9.97400000e-02
2.28000000e+00 3.10492000e-01
7.15600000e-01 1.00000000e+00
2.14000000e-01 1.00000000e+00
5.97400000e-02 1.00000000e+00
-----------------------------------------------------------------------
73-90 D 0.0000 0.0000 1.1440 2.31400000e+00 1.00000000e+00
6.45000000e-01 1.00000000e+00
2.14000000e-01 1.00000000e+00
-----------------------------------------------------------------------
91-110F 0.0000 0.0000 1.1440 1.42800000e+00 1.00000000e+00
5.00000000e-01 1.00000000e+00
-----------------------------------------------------------------------
111-114S 0.0000 1.7663 -2.2340 3.38700000e+01 6.06800000e-03
5.09500000e+00 4.53080000e-02
1.15900000e+00 2.02822000e-01
3.25800000e-01 1.00000000e+00
1.02700000e-01 1.00000000e+00
2.52600000e-02 1.00000000e+00
-----------------------------------------------------------------------
115-123P 0.0000 1.7663 -2.2340 1.40700000e+00 1.00000000e+00
3.88000000e-01 1.00000000e+00
1.02000000e-01 1.00000000e+00
-----------------------------------------------------------------------
124-135D 0.0000 1.7663 -2.2340 1.05700000e+00 1.00000000e+00
2.47000000e-01 1.00000000e+00
-----------------------------------------------------------------------
136-139S 0.0000 -1.7663 -2.2340 3.38700000e+01 6.06800000e-03
5.09500000e+00 4.53080000e-02
1.15900000e+00 2.02822000e-01
3.25800000e-01 1.00000000e+00
1.02700000e-01 1.00000000e+00
2.52600000e-02 1.00000000e+00
-----------------------------------------------------------------------
140-148P 0.0000 -1.7663 -2.2340 1.40700000e+00 1.00000000e+00
3.88000000e-01 1.00000000e+00
1.02000000e-01 1.00000000e+00
-----------------------------------------------------------------------
149-160D 0.0000 -1.7663 -2.2340 1.05700000e+00 1.00000000e+00
2.47000000e-01 1.00000000e+00
-----------------------------------------------------------------------
1081 significant shell pairs computed in 0.434494 seconds
1
2
3
4
5
8
11
14
17
23
29
35
45
55
56
57
58
59
60
63
66
69
72
78
84
90
100
110
111
112
113
114
117
120
123
129
135
136
137
138
139
142
145
148
154
Computed ERIs in 110.693226 seconds
Scaling integrals by 1.0000000000000000
Total CPU time for reading integrals = 68.704 seconds
************************************************
| Restricted Hartree-Fock calculation |
************************************************
----------------------------------------------------
| RHF calculation |
----------------------------------------------------
| # | HF energy | Conv | HL Gap |
----------------------------------------------------
| 1 | -71.9280261226 | 1.930060 | 0.049798 |
| 2 | -139.9177313289 | 1.869978 | 0.289056 |
| 3 | -114.5126799651 | 0.314498 | 0.567240 |
| 4 | -113.6623032759 | 0.229687 | 0.562683 |
| 5 | -113.6063196716 | 0.187803 | 0.568367 |
| 6 | -113.2482271703 | 0.176678 | 0.511424 |
| 7 | -113.5561181188 | 0.060451 | 0.470762 |
| 8 | -113.9227492498 | 0.007254 | 0.470682 |
| 9 | -113.9186856023 | 0.002322 | 0.470484 |
| 10 | -113.9136988752 | 0.000467 | 0.470023 |
| 11 | -113.9147414274 | 0.000123 | 0.470032 |
| 12 | -113.9143632172 | 0.000030 | 0.470023 |
| 13 | -113.9143547115 | 0.000004 | 0.470020 |
| 14 | -113.9143786002 | 0.000002 | 0.470020 |
| 15 | -113.9143732240 | 0.000000 | 0.470020 |
| 16 | -113.9143736624 | 0.000000 | 0.470020 |
| 17 | -113.9143732466 | 0.000000 | 0.470020 |
----------------------------------------------------
-----------------------------------------
Summary
-----------------------------------------
One-electron energy = -217.3331912396
Kinetic energy = 113.7371585031
Potential energy = -331.0703497427
-----------------------------------------
Two-electron energy = 72.1430104378
Coulomb energy = 86.2310290227
Exchange energy = -14.0880185849
-----------------------------------------
Electronic energy = -145.1901808018
Nuclear repulsion = 31.2758075552
Hartree-Fock energy = -113.9143732466
-----------------------------------------
HF HOMO energy (eV) = -12.087743
HF LUMO energy (eV) = 0.702154
HF HOMO-LUMO gap (eV) = 12.789896
-----------------------------------------
---------------------------------------
MO coefficients
---------------------------------------
1 2 3 4 5
1 -0.00024542 0.99981744 -0.01476691 -0.00931344 0.00000000
2 -0.00100666 0.00208707 0.42295126 0.68020551 0.00000000
3 0.00025873 0.04911607 0.06677114 0.09659623 0.00000000
4 -0.02140544 -0.02406210 -0.05230496 0.14444110 0.00000000
5 -0.00362159 -0.00383555 -0.00449954 0.01690700 0.00000000
6 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
7 0.00000000 0.00000000 0.00000000 0.00000000 -0.63439087
8 -0.00027407 -0.00002712 0.28488040 -0.27943719 0.00000000
9 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
10 0.00000000 0.00000000 0.00000000 0.00000000 -0.27461264
11 -0.00799680 0.00191824 0.07738404 -0.14278127 0.00000000
12 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
13 0.00000000 0.00000000 0.00000000 0.00000000 -0.12975307
14 0.00300568 0.00339457 -0.00960010 -0.03838457 -0.00000000
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
16 0.00000000 0.00000000 0.00000000 0.00000000 0.00417353
17 -0.00045747 0.00021438 -0.00079276 0.00129090 0.00000000
18 0.00020465 0.00141263 -0.00694192 -0.00484945 0.00000000
19 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
20 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
21 0.00027759 0.00199486 -0.00437706 0.01450670 0.00000000
22 0.00000000 0.00000000 0.00000000 0.00000000 0.00316248
23 -0.00068825 0.00237520 0.02252368 0.00103734 0.00000000
24 -0.00018837 0.00834793 -0.00257985 -0.01120441 0.00000000
25 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
26 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
27 0.00351074 0.01218977 0.02425119 0.04881674 0.00000000
28 0.00000000 0.00000000 0.00000000 0.00000000 0.03960247
29 0.00037723 0.01298621 0.04347898 0.00299021 0.00000000
30 -0.00040959 0.00161592 -0.01270457 -0.01063553 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 -0.00335092 0.00011291 -0.01268672 -0.00907958 0.00000000
34 0.00000000 0.00000000 0.00000000 0.00000000 0.02278293
35 -0.00069439 0.00122836 -0.04169691 -0.02464857 0.00000000
36 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
37 0.00000000 0.00000000 0.00000000 0.00000000 -0.00151621
38 0.00035459 -0.00019381 -0.00000554 -0.00059722 0.00000000
39 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
40 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
41 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
42 0.00000000 0.00000000 0.00000000 0.00000000 -0.00798132
43 0.00006877 -0.00103817 -0.00639394 -0.00801505 0.00000000
44 0.00000000 0.00000000 0.00000000 0.00000000 -0.01274079
45 -0.00013772 0.00023913 0.01261908 -0.00237018 0.00000000
46 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
47 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000659
48 -0.00127016 0.00028458 0.00419835 -0.00384794 0.00000000
49 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
51 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
52 0.00000000 0.00000000 0.00000000 0.00000000 -0.00746429
53 -0.00331690 -0.00145103 -0.00604789 -0.02688436 0.00000000
54 0.00000000 0.00000000 0.00000000 0.00000000 -0.00326304
55 -0.00152473 0.00125553 0.01304196 -0.00886138 0.00000000
56 -0.99531381 -0.00036188 -0.01250094 0.00035072 0.00000000
57 0.01601965 0.00025429 0.79194133 -0.37121932 0.00000000
58 -0.04948598 -0.00020458 0.12100479 -0.05999986 0.00000000
59 0.02660858 -0.00758804 0.22392548 -0.17226259 0.00000000
60 0.00843850 -0.00062146 0.06075699 -0.00706231 -0.00000000
61 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
62 0.00000000 0.00000000 0.00000000 0.00000000 -0.50067959
63 0.00778191 -0.00138167 -0.20222200 -0.22209776 0.00000000
64 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
65 0.00000000 0.00000000 0.00000000 0.00000000 -0.21992264
66 -0.00671103 0.00115115 -0.08232764 -0.09035504 0.00000000
67 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
68 0.00000000 0.00000000 0.00000000 0.00000000 -0.13055086
69 -0.01231002 0.00466891 -0.01726263 -0.05838881 0.00000000
70 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
71 0.00000000 0.00000000 0.00000000 0.00000000 -0.01850429
72 -0.00110422 0.00027798 -0.00848935 -0.00503249 0.00000000
73 -0.00260295 -0.00005182 -0.00252419 -0.00166879 0.00000000
74 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
75 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
76 -0.00284077 -0.00009307 -0.00206475 -0.00219569 0.00000000
77 0.00000000 0.00000000 0.00000000 0.00000000 0.00717646
78 -0.00297931 -0.00002343 0.00943835 0.00232256 0.00000000
79 -0.00885851 -0.00042352 -0.00971222 -0.00084293 0.00000000
80 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
81 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
82 -0.00904586 -0.00038260 -0.00979177 -0.00250420 0.00000000
83 0.00000000 0.00000000 0.00000000 0.00000000 0.02139463
84 -0.00759614 -0.00067277 0.01931431 0.00913837 0.00000000
85 -0.00358671 0.00016815 0.00675197 0.00857987 0.00000000
86 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
87 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
88 -0.00270556 0.00051190 0.00851631 0.00838468 0.00000000
89 0.00000000 0.00000000 0.00000000 0.00000000 0.00857102
90 0.00065075 -0.00195534 -0.00224736 0.01483161 0.00000000
91 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
92 0.00000000 0.00000000 0.00000000 0.00000000 -0.00461629
93 0.00125419 -0.00014296 -0.00042456 -0.00217318 0.00000000
94 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
95 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
96 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
97 0.00000000 0.00000000 0.00000000 0.00000000 -0.00802530
98 0.00126805 -0.00012807 0.00014811 -0.00173604 0.00000000
99 0.00000000 0.00000000 0.00000000 0.00000000 -0.01010758
100 0.00267879 -0.00038605 -0.00997808 -0.00673490 0.00000000
101 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
102 0.00000000 0.00000000 0.00000000 0.00000000 -0.00894830
103 0.00167571 0.00016121 0.00334446 -0.00351780 0.00000000
104 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
105 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
106 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
107 0.00000000 0.00000000 0.00000000 0.00000000 -0.01538315
108 0.00147505 0.00003926 0.00463879 -0.00286722 0.00000000
109 0.00000000 0.00000000 0.00000000 0.00000000 -0.01058797
110 0.00249734 0.00056427 0.00009899 -0.00724867 0.00000000
111 0.00020396 0.00160870 0.06309538 0.45425871 -0.46399468
112 -0.00579509 -0.00572795 -0.02858541 0.07926803 -0.11747300
113 0.00807661 0.00690946 0.04215563 0.03132469 0.03466422
114 0.00025758 0.00047812 0.00006691 -0.00127502 -0.00217063
115 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
116 0.00001439 0.00005984 -0.00062059 -0.01009220 0.00709420
117 -0.00004222 -0.00003465 0.00134276 0.00462607 -0.00743952
118 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
119 0.00171890 0.00155346 0.01177626 0.00119879 -0.00895974
120 -0.00102182 -0.00094325 -0.00816792 -0.00631980 -0.00139322
121 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
122 -0.00078292 -0.00136788 -0.01024767 -0.00083844 -0.01653119
123 0.00122074 0.00121137 -0.00552871 -0.00417534 0.00714740
124 0.00001396 0.00009439 0.00018482 0.00055784 -0.00000201
125 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
126 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
127 -0.00006107 -0.00011388 -0.00077824 0.00318435 -0.00091507
128 0.00007347 0.00016563 0.00036724 -0.00126634 0.00278514
129 0.00001456 0.00005891 0.00073727 0.00095667 -0.00252825
130 0.00010332 0.00005621 -0.00129879 0.00202341 -0.00565755
131 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
132 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
133 -0.00003156 0.00017412 -0.00253604 0.00174963 0.00027011
134 0.00036616 0.00005285 0.00322758 0.00333934 -0.00290545
135 0.00027395 0.00037688 -0.00355911 0.00245386 -0.00524079
136 0.00020396 0.00160870 0.06309538 0.45425871 0.46399468
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123 0.00901722 -0.00618495 -1.66305461 2.60291644 0.00000000
124 -0.03569655 -0.00695982 0.11328712 -0.16482520 0.00000000
125 0.00000000 0.00000000 0.00000000 0.00000000 -0.01684204
126 0.00000000 0.00000000 0.00000000 0.00000000 -0.02902282
127 0.23183062 0.35327798 0.18899138 -0.01842775 0.00000000
128 -0.19250179 -0.28072913 0.01414033 -0.17174773 0.00000000
129 -0.05676098 0.09078601 0.19432131 -0.08446184 0.00000000
130 -0.07687652 -0.04636828 1.08978761 -1.01795961 0.00000000
131 0.00000000 0.00000000 0.00000000 0.00000000 0.13655378
132 0.00000000 0.00000000 0.00000000 0.00000000 0.07635666
133 0.25777607 -0.07313564 0.44093360 -0.06319829 0.00000000
134 -0.32168639 0.07962353 0.17781160 -0.74331388 0.00000000
135 0.01203808 0.02919445 0.89505332 -0.58063858 0.00000000
136 0.46997974 0.22171500 1.24074523 1.44066673 0.00000000
137 5.79332365 2.03005535 -3.52350808 -10.09928513 0.00000000
138 -2.11120808 0.70547920 -20.44033757 -20.67917742 0.00000000
139 0.09640758 -0.26630239 -0.01074728 -0.79323062 0.00000000
140 0.00000000 0.00000000 0.00000000 0.00000000 -0.00239509
141 0.18387192 0.26817895 0.20489350 0.22837932 0.00000000
142 0.09797573 0.17054772 0.06306121 0.14569123 0.00000000
143 0.00000000 0.00000000 0.00000000 0.00000000 -0.04376357
144 2.11814752 0.83453910 -1.70447266 -4.17825657 0.00000000
145 1.38486662 0.59199136 -0.96865080 -2.81532636 0.00000000
146 0.00000000 0.00000000 0.00000000 0.00000000 -0.23855822
147 -0.12904948 -0.07855757 -4.16995177 -4.15094123 0.00000000
148 0.00901722 -0.00618495 -1.66305461 -2.60291644 0.00000000
149 -0.03569655 -0.00695982 0.11328712 0.16482520 0.00000000
150 0.00000000 0.00000000 0.00000000 0.00000000 0.01684204
151 0.00000000 0.00000000 0.00000000 0.00000000 -0.02902282
152 0.23183062 0.35327798 0.18899138 0.01842775 0.00000000
153 0.19250179 0.28072913 -0.01414033 -0.17174773 0.00000000
154 -0.05676098 0.09078601 0.19432131 0.08446184 0.00000000
155 -0.07687652 -0.04636828 1.08978761 1.01795961 0.00000000
156 0.00000000 0.00000000 0.00000000 0.00000000 -0.13655378
157 0.00000000 0.00000000 0.00000000 0.00000000 0.07635666
158 0.25777607 -0.07313564 0.44093360 0.06319829 0.00000000
159 0.32168639 -0.07962353 -0.17781160 -0.74331388 0.00000000
160 0.01203808 0.02919445 0.89505332 0.58063858 0.00000000
156 157 158 159 160
1 -0.60846240 0.00000000 0.50218170 -0.51358631 15.38778206
2 -2.32711365 0.00000000 1.72396062 -1.81243301 52.83471011
3 -1.02101385 0.00000000 0.63671237 -0.36367263 1.29276768
4 -17.57800093 0.00000000 -14.80765594 3.74583410 -1.87804781
5 -0.17253736 0.00000000 -2.62799427 0.63633955 1.95608264
6 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
7 0.00000000 0.08329215 0.00000000 0.00000000 0.00000000
8 -3.99596778 0.00000000 -0.10688200 -0.03438613 0.60251318
9 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
10 0.00000000 -1.65946065 0.00000000 0.00000000 0.00000000
11 4.86221738 0.00000000 -6.09254033 2.79731814 1.29296478
12 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
13 0.00000000 -4.30071208 0.00000000 -0.00000000 0.00000000
14 7.92327751 0.00000000 -7.35329488 8.23697189 0.46171095
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
16 0.00000000 0.16874950 0.00000000 0.00000000 0.00000000
17 -0.17243684 0.00000000 -0.09709250 -0.18216185 -0.05153682
18 0.08088021 0.00000000 0.10079883 0.02713311 -3.03120726
19 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
20 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
21 0.10792778 0.00000000 0.21419281 -0.05772030 -2.66265996
22 0.00000000 -0.07416600 0.00000000 0.00000000 0.00000000
23 0.40471079 0.00000000 -0.76664595 0.36784711 -2.41065953
24 -0.80929875 0.00000000 0.32045710 -0.38501452 -2.21565011
25 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
26 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
27 -0.77543729 0.00000000 3.97259031 -2.26545606 7.23080995
28 0.00000000 -0.39994341 0.00000000 0.00000000 0.00000000
29 4.92356295 0.00000000 -1.87500639 2.31263381 10.65788808
30 -1.85425080 0.00000000 1.09692466 -1.31588277 -1.75567259
31 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
32 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
33 -6.03457034 0.00000000 2.63341893 -4.06925340 -3.96555600
34 0.00000000 -2.39133094 0.00000000 0.00000000 0.00000000
35 0.16807299 0.00000000 -2.84959405 2.11790876 -2.85156366
36 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
37 0.00000000 0.04181803 0.00000000 0.00000000 0.00000000
38 -1.31965773 0.00000000 0.38039167 -0.20875958 0.13180318
39 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
40 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
41 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
42 0.00000000 0.26483799 0.00000000 0.00000000 0.00000000
43 -1.94623216 0.00000000 0.12189537 -0.08712808 -0.69240612
44 0.00000000 -0.40860687 0.00000000 0.00000000 0.00000000
45 -1.10047478 0.00000000 -0.49403807 0.22063282 1.27292835
46 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
47 0.00000000 0.02578654 0.00000000 0.00000000 0.00000000
48 -1.09750795 0.00000000 -0.52731598 -0.12636179 0.54194419
49 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
51 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
52 0.00000000 -0.19755416 0.00000000 0.00000000 0.00000000
53 -3.07206191 0.00000000 -1.15342945 -0.48955603 -3.78239491
54 0.00000000 -1.06877724 0.00000000 0.00000000 0.00000000
55 -0.57613724 0.00000000 -1.28682597 0.71807980 4.94490357
56 -6.62769185 0.00000000 4.78509086 -0.21488690 -0.85782636
57 -21.52940203 0.00000000 18.06716407 3.48441163 -2.76425875
58 2.58287958 0.00000000 -0.08122278 -1.28899438 -0.46028582
59 -5.23043389 0.00000000 12.09766504 5.99975600 -17.91995006
60 1.97398990 0.00000000 5.42807601 -0.20436315 1.63229855
61 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
62 0.00000000 -9.08357499 0.00000000 0.00000000 0.00000000
63 3.79977811 0.00000000 8.09416488 -5.09907924 -0.63957312
64 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
65 0.00000000 17.30695973 0.00000000 0.00000000 0.00000000
66 -5.83511732 0.00000000 -15.15789646 9.70701915 4.69727060
67 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
68 0.00000000 9.08493011 0.00000000 0.00000000 0.00000000
69 -6.33598518 0.00000000 -14.29112818 7.61750536 3.18951215
70 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
71 0.00000000 0.21185838 0.00000000 0.00000000 0.00000000
72 -0.43017049 0.00000000 -0.71010795 0.07489579 -0.29728667
73 2.20642373 0.00000000 -2.60577868 -2.48395488 0.03981541
74 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
75 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
76 2.10704676 0.00000000 -2.58046529 -2.50858140 0.01759165
77 0.00000000 0.02094804 0.00000000 0.00000000 0.00000000
78 1.63462029 0.00000000 -2.51794428 -2.54439990 0.27736286
79 2.05896011 0.00000000 -1.77062190 -5.02098601 -0.15811205
80 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
81 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
82 2.42501502 0.00000000 -1.85142032 -4.93367817 -0.04348527
83 0.00000000 -0.34711132 0.00000000 0.00000000 0.00000000
84 2.42666159 0.00000000 -0.50449490 -5.66673563 -2.56388206
85 -1.46045381 0.00000000 3.03251953 -5.25044835 1.41270162
86 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
87 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
88 -0.22499583 0.00000000 2.85220268 -4.67739308 2.44137675
89 0.00000000 -1.43867044 0.00000000 0.00000000 0.00000000
90 2.04880704 0.00000000 5.18687968 -5.41817791 -0.54493795
91 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
92 0.00000000 -3.87937003 0.00000000 0.00000000 0.00000000
93 1.66335708 0.00000000 3.28247373 -2.06286408 -0.19509104
94 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
95 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
96 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
97 0.00000000 -8.66377208 0.00000000 0.00000000 0.00000000
98 1.74958710 0.00000000 3.23523408 -1.98940802 -0.16363668
99 0.00000000 -3.80370537 0.00000000 0.00000000 0.00000000
100 4.47950344 0.00000000 6.70290271 -4.19904435 -0.16040076
101 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
102 0.00000000 -2.62114163 0.00000000 0.00000000 0.00000000
103 2.13827110 0.00000000 2.42006715 -1.32420666 1.37857424
104 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
105 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
106 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
107 0.00000000 -5.88868343 0.00000000 0.00000000 0.00000000
108 1.45407844 0.00000000 2.59600362 -1.60158923 1.14322235
109 0.00000000 -2.21153482 0.00000000 0.00000000 0.00000000
110 2.17944069 0.00000000 5.25915800 -3.31767462 3.16847777
111 -2.15069476 -0.54890976 0.39999276 -0.23434793 1.50747586
112 -1.09092537 1.34199889 -4.59018894 1.71224742 -15.71232700
113 12.41725429 2.05147156 -1.83550174 5.62116062 4.44920080
114 0.02855024 -0.12502786 0.20530605 -0.07808009 -0.21632337
115 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
116 0.23693212 -0.03014015 0.01436995 -0.01185849 0.04280903
117 -0.19782711 -0.04343687 0.01944751 -0.03863160 -0.00023638
118 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
119 0.06888779 -0.53578715 1.44926182 -0.60928634 5.17726879
120 0.91955970 -0.06522543 -1.57946323 1.05526720 -3.22070607
121 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
122 -1.24912073 -0.57659771 -0.33360608 -0.11356991 0.01590704
123 2.73963339 1.43105302 -1.45260062 1.88915760 0.38060640
124 -0.32313583 -0.10471391 0.08215478 -0.06175517 0.34169212
125 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
126 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
127 -0.24894194 0.04711161 -0.05742237 0.02962146 -0.07077190
128 -0.00661564 -0.01118840 0.08847022 -0.05047925 0.28525090
129 0.00705145 -0.09462807 0.02370361 -0.02090815 0.17136186
130 -0.32340234 -0.13514201 0.10942915 -0.08251730 0.45594054
131 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
132 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
133 -0.26076704 0.03083301 0.13836754 -0.15163428 -0.25685342
134 -0.26450667 0.02521312 0.47655020 -0.26918174 1.05378064
135 0.23829658 -0.08175611 -0.28837543 0.39721255 0.86268615
136 -2.15069476 0.54890976 0.39999276 -0.23434793 1.50747586
137 -1.09092537 -1.34199889 -4.59018894 1.71224742 -15.71232700
138 12.41725429 -2.05147156 -1.83550174 5.62116062 4.44920080
139 0.02855024 0.12502786 0.20530605 -0.07808009 -0.21632337
140 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
141 -0.23693212 -0.03014015 -0.01436995 0.01185849 -0.04280903
142 -0.19782711 0.04343687 0.01944751 -0.03863160 -0.00023638
143 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
144 -0.06888779 -0.53578715 -1.44926182 0.60928634 -5.17726879
145 0.91955970 0.06522543 -1.57946323 1.05526720 -3.22070607
146 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
147 1.24912073 -0.57659771 0.33360608 0.11356991 -0.01590704
148 2.73963339 -1.43105302 -1.45260062 1.88915760 0.38060640
149 -0.32313583 0.10471391 0.08215478 -0.06175517 0.34169212
150 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
151 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
152 -0.24894194 -0.04711161 -0.05742237 0.02962146 -0.07077190
153 0.00661564 -0.01118840 -0.08847022 0.05047925 -0.28525090
154 0.00705145 0.09462807 0.02370361 -0.02090815 0.17136186
155 -0.32340234 0.13514201 0.10942915 -0.08251730 0.45594054
156 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
157 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
158 -0.26076704 -0.03083301 0.13836754 -0.15163428 -0.25685342
159 0.26450667 0.02521312 -0.47655020 0.26918174 -1.05378064
160 0.23829658 0.08175611 -0.28837543 0.39721255 0.86268615
---------------------------------------
MO energies
---------------------------------------
1
1 -20.57691114
2 -11.34191043
3 -1.40489314
4 -0.87233760
5 -0.69522758
6 -0.65192719
7 -0.53616165
8 -0.44421635
9 0.02580367
10 0.04139490
11 0.06147156
12 0.07540423
13 0.12627126
14 0.12702782
15 0.12948020
16 0.15876942
17 0.18970503
18 0.19639232
19 0.20992919
20 0.25247488
21 0.25411312
22 0.26734040
23 0.31667933
24 0.31851422
25 0.33566712
26 0.34203420
27 0.37708758
28 0.37713439
29 0.38981278
30 0.40228368
31 0.43496364
32 0.46200644
33 0.47697380
34 0.48285851
35 0.53652612
36 0.56742062
37 0.58125179
38 0.69275888
39 0.71996943
40 0.76004494
41 0.77160584
42 0.77395435
43 0.81866138
44 0.82898943
45 0.83836410
46 0.87622496
47 0.88672081
48 0.92083591
49 0.93968393
50 0.96927010
51 0.97332561
52 0.99651341
53 1.00625719
54 1.02110675
55 1.02779120
56 1.03425807
57 1.09949965
58 1.12224661
59 1.16653227
60 1.20664507
61 1.21269904
62 1.24587123
63 1.26044585
64 1.33918448
65 1.39738341
66 1.41006780
67 1.47954426
68 1.49300350
69 1.51298736
70 1.51400141
71 1.59196433
72 1.62533350
73 1.68287349
74 1.72476882
75 1.81261990
76 1.85313244
77 1.85931473
78 2.00155832
79 2.00631246
80 2.06495284
81 2.06578787
82 2.13119017
83 2.21369640
84 2.21913005
85 2.30056918
86 2.33323247
87 2.34407480
88 2.42379487
89 2.48675032
90 2.60607674
91 2.69182930
92 2.72859259
93 2.75975709
94 2.78297895
95 2.87205662
96 2.99141539
97 2.99906987
98 3.03803358
99 3.16424260
100 3.18658639
101 3.37656903
102 3.39690815
103 3.46265747
104 3.53049071
105 3.59028731
106 3.62798179
107 3.68490370
108 3.72059301
109 3.74591220
110 3.90651409
111 3.91564486
112 4.05656917
113 4.15977617
114 4.16447015
115 4.18242434
116 4.26925987
117 4.39716490
118 4.50098181
119 4.58699471
120 4.66511736
121 4.68990423
122 4.81998513
123 4.83704259
124 5.10004221
125 5.11610256
126 5.25265775
127 5.29479727
128 5.29529746
129 5.53472238
130 5.64555429
131 5.72246811
132 5.80067882
133 5.93109735
134 6.17151598
135 6.26259714
136 6.60487784
137 6.64431289
138 6.67116489
139 6.86515899
140 6.91531621
141 6.94916033
142 7.10237716
143 7.19045546
144 7.33348339
145 7.38214316
146 7.56832777
147 7.73596412
148 7.73667246
149 7.87674640
150 7.98026973
151 8.23590594
152 8.80971886
153 10.26949394
154 10.32033286
155 13.97393023
156 14.57467112
157 14.80338683
158 16.93156605
159 18.04750914
160 29.72158069
Total CPU time for RHF = 18.791 seconds
AO to MO transformation... Please be patient
Total CPU time for AO to MO transformation = 530.972 seconds
************************************************
| One-shot G0W0 calculation |
************************************************
*** Quasiparticle energies obtained by linearization ***
-------------------------------------------------------------------------------
One-shot G0W0 calculation
-------------------------------------------------------------------------------
| # | e_HF (eV) | Sigma_c (eV) | Z | e_QP (eV) |
-------------------------------------------------------------------------------
| 1 | -559.926272 | 17.792575 | 0.768042 | -546.260818 |
| 2 | -308.629103 | 10.344255 | 0.846090 | -299.876932 |
| 3 | -38.229090 | 4.382724 | 0.328682 | -36.788567 |
| 4 | -23.737515 | 1.387294 | 0.907628 | -22.478368 |
| 5 | -18.918106 | 0.971153 | 0.916471 | -18.028072 |
| 6 | -17.739842 | 1.214230 | 0.918697 | -16.624333 |
| 7 | -14.589702 | -0.012423 | 0.926953 | -14.601217 |
| 8 | -12.087743 | 0.745748 | 0.929151 | -11.394830 |
| 9 | 0.702154 | -0.097073 | 0.996822 | 0.605389 |
| 10 | 1.126412 | -0.052885 | 0.998234 | 1.073621 |
| 11 | 1.672726 | -0.341220 | 0.986811 | 1.336006 |
| 12 | 2.051854 | -0.132024 | 0.996029 | 1.920354 |
| 13 | 3.436016 | -0.997253 | 0.966659 | 2.472013 |
| 14 | 3.456603 | -0.230952 | 0.993019 | 3.227263 |
| 15 | 3.523336 | -0.148700 | 0.995530 | 3.375301 |
| 16 | 4.320336 | -0.154923 | 0.995230 | 4.166152 |
| 17 | 5.162137 | -0.407338 | 0.987552 | 4.759870 |
| 18 | 5.344107 | -0.228614 | 0.991521 | 5.117432 |
| 19 | 5.712464 | -0.313265 | 0.989228 | 5.402574 |
| 20 | 6.870191 | -0.466171 | 0.987296 | 6.409943 |
| 21 | 6.914770 | -0.412469 | 0.987764 | 6.507348 |
| 22 | 7.274703 | -0.279156 | 0.991316 | 6.997971 |
| 23 | 8.617283 | -0.290946 | 0.990899 | 8.328985 |
| 24 | 8.667213 | -0.671782 | 0.979830 | 8.008981 |
| 25 | 9.133968 | -0.329819 | 0.990008 | 8.807445 |
| 26 | 9.307225 | -0.370882 | 0.989257 | 8.940327 |
| 27 | 10.261076 | -0.479760 | 0.985910 | 9.788075 |
| 28 | 10.262350 | -0.320753 | 0.990169 | 9.944750 |
| 29 | 10.607346 | -0.327237 | 0.990746 | 10.283138 |
| 30 | 10.946696 | -0.426664 | 0.986308 | 10.525874 |
| 31 | 11.835964 | -0.750232 | 0.978371 | 11.101959 |
| 32 | 12.571836 | -0.493259 | 0.985745 | 12.085609 |
| 33 | 12.979118 | -0.771991 | 0.977112 | 12.224796 |
| 34 | 13.139249 | -0.662035 | 0.978117 | 12.491702 |
| 35 | 14.599619 | -0.430781 | 0.986687 | 14.174573 |
| 36 | 15.440302 | -0.876221 | 0.931790 | 14.623847 |
| 37 | 15.816667 | -1.051133 | 0.967864 | 14.799313 |
| 38 | 18.850929 | -0.749913 | 0.959393 | 18.131468 |
| 39 | 19.591366 | -1.043832 | 0.940498 | 18.609644 |
| 40 | 20.681876 | -1.066544 | 0.900612 | 19.721334 |
| 41 | 20.996464 | -0.843279 | 0.874564 | 20.258962 |
| 42 | 21.060371 | -1.055033 | 0.811784 | 20.203911 |
| 43 | 22.276911 | -1.048143 | 0.912122 | 21.320877 |
| 44 | 22.557951 | -1.587623 | 0.603175 | 21.600336 |
| 45 | 22.813049 | -1.065820 | 0.891355 | 21.863025 |
| 46 | 23.843296 | -1.066190 | 0.869089 | 22.916682 |
| 47 | 24.128902 | -0.952280 | 0.750951 | 23.413787 |
| 48 | 25.057221 | -1.176370 | 0.798094 | 24.118368 |
| 49 | 25.570102 | -1.083858 | 0.777115 | 24.727820 |
| 50 | 26.375183 | -0.852109 | 0.678405 | 25.797108 |
| 51 | 26.485539 | -1.421628 | 0.509607 | 25.761067 |
| 52 | 27.116511 | -1.587962 | 0.437383 | 26.421963 |
| 53 | 27.381653 | -1.567381 | 0.679266 | 26.316984 |
| 54 | 27.785730 | -1.033025 | 0.651020 | 27.113210 |
| 55 | 27.967623 | -1.082178 | 0.766106 | 27.138559 |
| 56 | 28.143596 | -1.836458 | 0.534446 | 27.162107 |
| 57 | 29.918909 | -1.191210 | 0.555076 | 29.257697 |
| 58 | 30.537886 | -1.234714 | 0.534487 | 29.877947 |
| 59 | 31.742960 | -1.575882 | 0.427323 | 31.069549 |
| 60 | 32.834485 | -0.945277 | 0.478763 | 32.381921 |
| 61 | 32.999222 | -1.862539 | 0.319058 | 32.404964 |
| 62 | 33.901883 | -1.434916 | 0.547769 | 33.115880 |
| 63 | 34.298479 | -1.171684 | 0.529749 | 33.677780 |
| 64 | 36.441066 | -1.737352 | 0.594012 | 35.409059 |
| 65 | 38.024739 | -1.467403 | 0.483969 | 37.314562 |
| 66 | 38.369899 | -1.819610 | 0.266554 | 37.884875 |
| 67 | 40.260450 | -1.666459 | 0.287438 | 39.781446 |
| 68 | 40.626695 | -1.270617 | 0.372908 | 40.152871 |
| 69 | 41.170483 | -1.444934 | 0.504331 | 40.441758 |
| 70 | 41.198077 | -1.719437 | 0.324416 | 40.640264 |
| 71 | 43.319556 | -1.613467 | 0.398017 | 42.677368 |
| 72 | 44.227577 | -1.269542 | 0.334597 | 43.802793 |
| 73 | 45.793320 | -1.827648 | 0.363153 | 45.129604 |
| 74 | 46.933350 | -1.690252 | 0.349633 | 46.342382 |
| 75 | 49.323900 | -2.290848 | 0.214153 | 48.833307 |
| 76 | 50.426302 | -2.191960 | 0.196589 | 49.995388 |
| 77 | 50.594531 | -1.793621 | 0.195321 | 50.244198 |
| 78 | 54.465176 | -1.861027 | 0.204632 | 54.084350 |
| 79 | 54.594543 | -1.856141 | 0.194897 | 54.232786 |
| 80 | 56.190229 | -1.459516 | 0.150283 | 55.970888 |
| 81 | 56.212951 | -2.141118 | 0.124453 | 55.946483 |
| 82 | 57.992638 | -3.694240 | 0.185396 | 57.307741 |
| 83 | 60.237747 | -2.751947 | 0.160425 | 59.796266 |
| 84 | 60.385605 | -1.568795 | 0.149252 | 60.151459 |
| 85 | 62.601676 | -2.180704 | 0.188217 | 62.191230 |
| 86 | 63.490490 | -0.641743 | 0.078323 | 63.440226 |
| 87 | 63.785524 | -2.843957 | 0.288580 | 62.964815 |
| 88 | 65.954818 | -1.419295 | 0.136670 | 65.760843 |
| 89 | 67.667923 | -2.684033 | 0.171114 | 67.208647 |
| 90 | 70.914960 | -1.073505 | 0.094132 | 70.813909 |
| 91 | 73.248406 | -2.306609 | 0.163018 | 72.872388 |
| 92 | 74.248786 | -3.005467 | 0.116389 | 73.898983 |
| 93 | 75.096815 | -1.931003 | 0.173007 | 74.762738 |
| 94 | 75.728715 | -1.215463 | 0.159659 | 75.534654 |
| 95 | 78.152641 | -2.118439 | 0.121144 | 77.896005 |
| 96 | 81.400559 | -3.245042 | 0.105501 | 81.058204 |
| 97 | 81.608848 | -2.627033 | 0.124043 | 81.282984 |
| 98 | 82.669105 | -1.976340 | 0.136637 | 82.399064 |
| 99 | 86.103427 | -3.195677 | 0.120670 | 85.717803 |
| 100 | 86.711432 | -2.771127 | 0.120656 | 86.377080 |
| 101 | 91.881123 | -1.596219 | 0.141263 | 91.655637 |
| 102 | 92.434579 | -2.385203 | 0.100381 | 92.195151 |
| 103 | 94.223709 | -2.152827 | 0.093327 | 94.022792 |
| 104 | 96.069546 | -1.944366 | 0.144249 | 95.789072 |
| 105 | 97.696694 | -2.464252 | 0.086600 | 97.483290 |
| 106 | 98.722413 | -3.066196 | 0.079983 | 98.477169 |
| 107 | 100.271337 | -2.507406 | 0.112526 | 99.989189 |
| 108 | 101.242493 | -1.835636 | 0.119898 | 101.022404 |
| 109 | 101.931463 | -2.232784 | 0.086493 | 101.738342 |
| 110 | 106.301663 | -1.648908 | 0.067242 | 106.190787 |
| 111 | 106.550124 | -2.830744 | 0.123516 | 106.200481 |
| 112 | 110.384870 | -1.122710 | 0.145399 | 110.221628 |
| 113 | 113.193275 | -2.188019 | 0.097122 | 112.980771 |
| 114 | 113.321005 | -3.476489 | 0.095743 | 112.988157 |
| 115 | 113.809563 | -1.788655 | 0.085613 | 113.656432 |
| 116 | 116.172478 | -1.076764 | 0.090375 | 116.075166 |
| 117 | 119.652952 | -2.471571 | 0.095262 | 119.417504 |
| 118 | 122.477954 | -1.931739 | 0.089598 | 122.304873 |
| 119 | 124.818484 | -2.645599 | 0.077555 | 124.613304 |
| 120 | 126.944309 | -2.637837 | 0.102617 | 126.673623 |
| 121 | 127.618794 | -1.855992 | 0.270711 | 127.116357 |
| 122 | 131.158476 | -2.308626 | 0.200340 | 130.695965 |
| 123 | 131.622633 | -2.340465 | 0.130982 | 131.316075 |
| 124 | 138.779217 | -1.582520 | 0.068978 | 138.670058 |
| 125 | 139.216242 | -2.008482 | 0.161090 | 138.892695 |
| 126 | 142.932098 | -2.596136 | 0.068732 | 142.753660 |
| 127 | 144.078773 | -1.429285 | 0.108364 | 143.923889 |
| 128 | 144.092383 | -3.723392 | 0.055631 | 143.885247 |
| 129 | 150.607467 | -0.807418 | 0.069239 | 150.551562 |
| 130 | 153.623357 | -3.549917 | 0.090663 | 153.301510 |
| 131 | 155.716289 | -5.596435 | 0.081053 | 155.262681 |
| 132 | 157.844511 | -2.337642 | 0.076832 | 157.664904 |
| 133 | 161.393380 | -5.917015 | 0.046963 | 161.115500 |
| 134 | 167.935504 | -1.872914 | 0.120659 | 167.709520 |
| 135 | 170.413948 | -2.248956 | 0.106930 | 170.173467 |
| 136 | 179.727880 | -2.768412 | 0.177686 | 179.235971 |
| 137 | 180.800963 | -2.371100 | 0.221382 | 180.276044 |
| 138 | 181.531643 | -5.304235 | 0.086537 | 181.072632 |
| 139 | 186.810491 | -3.901447 | 0.079036 | 186.502136 |
| 140 | 188.175339 | -4.708074 | 0.070827 | 187.841879 |
| 141 | 189.096284 | -2.484261 | 0.080020 | 188.897494 |
| 142 | 193.265526 | -1.210479 | 0.062425 | 193.189963 |
| 143 | 195.662259 | -6.463644 | 0.187903 | 194.447722 |
| 144 | 199.554247 | -4.809132 | 0.137774 | 198.891675 |
| 145 | 200.878347 | -4.451109 | 0.097494 | 200.444392 |
| 146 | 205.944689 | -2.173476 | 0.156110 | 205.605387 |
| 147 | 210.506306 | -2.079347 | 0.074884 | 210.350596 |
| 148 | 210.525581 | -1.132641 | 0.055021 | 210.463262 |
| 149 | 214.337187 | -4.318463 | 0.132007 | 213.767118 |
| 150 | 217.154200 | -5.432999 | 0.112874 | 216.540954 |
| 151 | 224.110416 | -3.024381 | 0.136074 | 223.698876 |
| 152 | 239.724661 | -1.665198 | 0.094939 | 239.566569 |
| 153 | 279.447164 | -1.467610 | 0.080330 | 279.329271 |
| 154 | 280.830561 | -2.635919 | 0.322416 | 279.980700 |
| 155 | 380.250010 | -1.999290 | 0.327811 | 379.594620 |
| 156 | 396.597002 | -0.940489 | 0.334473 | 396.282434 |
| 157 | 402.820673 | -2.788965 | 0.349982 | 401.844586 |
| 158 | 460.731380 | -3.221542 | 0.220251 | 460.021833 |
| 159 | 491.097738 | -6.771598 | 0.311605 | 488.987675 |
| 160 | 808.765405 | -3.876508 | 0.503624 | 806.813104 |
-------------------------------------------------------------------------------
G0W0 HOMO energy (eV): -11.394830
G0W0 LUMO energy (eV): 0.605389
G0W0 HOMO-LUMO gap (eV): 12.000219
-------------------------------------------------------------------------------
-------------------------------------------------------------------------------
Tr@RPA@G0W0 correlation energy (singlet) = -0.5578999623
Tr@RPA@G0W0 correlation energy (triplet) = 0.0000000000
Tr@RPA@G0W0 correlation energy = -0.5578999623
Tr@RPA@G0W0 total energy = -114.4722732090
-------------------------------------------------------------------------------
-------------------------------------------------------------
| BSE calculation: singlet manifold |
-------------------------------------------------------------
| State | Excitation energy (au) | Excitation energy (eV) |
-------------------------------------------------------------
| 1 | 0.184714 | 5.026334 |
| 2 | 0.289043 | 7.865269 |
| 3 | 0.321967 | 8.761159 |
| 4 | 0.325359 | 8.853460 |
| 5 | 0.325849 | 8.866791 |
| 6 | 0.369360 | 10.050809 |
| 7 | 0.374200 | 10.182493 |
| 8 | 0.385836 | 10.499123 |
| 9 | 0.394089 | 10.723706 |
| 10 | 0.398332 | 10.839159 |
| 11 | 0.406458 | 11.060286 |
| 12 | 0.409075 | 11.131500 |
| 13 | 0.421437 | 11.467877 |
| 14 | 0.435379 | 11.847262 |
| 15 | 0.441183 | 12.005194 |
| 16 | 0.441346 | 12.009634 |
| 17 | 0.443641 | 12.072098 |
| 18 | 0.445798 | 12.130774 |
| 19 | 0.448782 | 12.211992 |
| 20 | 0.458453 | 12.475130 |
| 21 | 0.487806 | 13.273877 |
| 22 | 0.499873 | 13.602241 |
| 23 | 0.503034 | 13.688266 |
| 24 | 0.509388 | 13.861145 |
| 25 | 0.510908 | 13.902504 |
| 26 | 0.512717 | 13.951734 |
| 27 | 0.514019 | 13.987179 |
| 28 | 0.517207 | 14.073923 |
| 29 | 0.518314 | 14.104041 |
| 30 | 0.524520 | 14.272922 |
| 31 | 0.528659 | 14.385541 |
| 32 | 0.533307 | 14.512010 |
-------------------------------------------------------------
--------------------------------
Excitation n. 1: 5.026334 eV
--------------------------------
8 -> 11 = 0.420313
8 -> 13 = 0.543619
8 -> 19 = -0.117857
8 -> 24 = 0.102980
--------------------------------
Excitation n. 2: 7.865269 eV
--------------------------------
8 -> 9 = -0.619763
8 -> 14 = 0.305237
8 -> 17 = 0.094277
--------------------------------
Excitation n. 3: 8.761159 eV
--------------------------------
8 -> 9 = -0.101251
8 -> 12 = 0.650976
8 -> 16 = 0.089685
8 -> 20 = 0.221989
--------------------------------
Excitation n. 4: 8.853460 eV
--------------------------------
8 -> 10 = -0.622249
8 -> 15 = -0.312279
--------------------------------
Excitation n. 5: 8.866791 eV
--------------------------------
8 -> 11 = -0.549903
8 -> 13 = 0.416500
8 -> 19 = 0.079819
8 -> 24 = 0.113131
--------------------------------
Excitation n. 6: 10.050809 eV
--------------------------------
7 -> 11 = 0.447295
7 -> 13 = 0.478305
8 -> 15 = -0.139372
8 -> 18 = 0.153277
8 -> 34 = 0.080630
--------------------------------
Excitation n. 7: 10.182493 eV
--------------------------------
6 -> 11 = -0.412643
6 -> 13 = -0.545291
6 -> 19 = 0.118849
6 -> 24 = -0.110654
--------------------------------
Excitation n. 8: 10.499123 eV
--------------------------------
8 -> 9 = 0.287183
8 -> 12 = 0.126780
8 -> 14 = 0.484965
8 -> 16 = -0.256237
8 -> 17 = 0.270853
8 -> 27 = 0.115321
--------------------------------
Excitation n. 9: 10.723706 eV
--------------------------------
8 -> 9 = 0.090096
8 -> 14 = 0.348260
8 -> 16 = 0.178667
8 -> 17 = -0.556274
8 -> 26 = -0.119573
--------------------------------
Excitation n. 10: 10.839159 eV
--------------------------------
7 -> 11 = -0.125050
7 -> 13 = -0.122365
8 -> 10 = 0.308344
8 -> 15 = -0.587599
8 -> 18 = 0.081014
8 -> 22 = -0.074554
8 -> 25 = -0.088340
8 -> 28 = 0.082028
---------------------------------------------------------------------------------------------------
First-order dynamical correction to static Bethe-Salpeter excitation energies
---------------------------------------------------------------------------------------------------
BSE neutral excitation must be lower than the GW gap = 12.000219 eV
---------------------------------------------------------------------------------------------------
# Static (eV) Dynamic (eV) Correction (eV) Renorm. (eV)
---------------------------------------------------------------------------------------------------
1 5.026334 4.679014 -0.347320 1.026863
2 7.865269 7.849567 -0.015703 1.000682
3 8.761159 8.722160 -0.039000 1.003424
4 8.853460 8.843174 -0.010286 1.000463
5 8.866791 8.845963 -0.020828 1.001643
6 10.050809 9.810324 -0.240485 1.025707
7 10.182493 9.767401 -0.415092 1.031834
8 10.499123 10.477576 -0.021547 1.001811
9 10.723706 10.710064 -0.013642 1.000690
10 10.839159 10.813553 -0.025606 1.002840
---------------------------------------------------------------------------------------------------
-------------------------------------------------------------
| BSE calculation: triplet manifold |
-------------------------------------------------------------
| State | Excitation energy (au) | Excitation energy (eV) |
-------------------------------------------------------------
| 1 | 0.203066 | 5.525694 |
| 2 | 0.275877 | 7.506992 |
| 3 | 0.299378 | 8.146478 |
| 4 | 0.316599 | 8.615107 |
| 5 | 0.321616 | 8.751614 |
| 6 | 0.324257 | 8.823485 |
| 7 | 0.364284 | 9.912681 |
| 8 | 0.385887 | 10.500518 |
| 9 | 0.391345 | 10.649030 |
| 10 | 0.395268 | 10.755781 |
| 11 | 0.401476 | 10.924716 |
| 12 | 0.410643 | 11.174177 |
| 13 | 0.419191 | 11.406758 |
| 14 | 0.430903 | 11.725454 |
| 15 | 0.433227 | 11.788694 |
| 16 | 0.437416 | 11.902697 |
| 17 | 0.439208 | 11.951449 |
| 18 | 0.440752 | 11.993461 |
| 19 | 0.456003 | 12.408486 |
| 20 | 0.459510 | 12.503904 |
| 21 | 0.473578 | 12.886724 |
| 22 | 0.490894 | 13.357910 |
| 23 | 0.491654 | 13.378593 |
| 24 | 0.501727 | 13.652684 |
| 25 | 0.502680 | 13.678614 |
| 26 | 0.510050 | 13.879161 |
| 27 | 0.515180 | 14.018755 |
| 28 | 0.515246 | 14.020553 |
| 29 | 0.515759 | 14.034527 |
| 30 | 0.524141 | 14.262590 |
| 31 | 0.528411 | 14.378788 |
| 32 | 0.533749 | 14.524039 |
-------------------------------------------------------------
--------------------------------
Excitation n. 1: 5.525694 eV
--------------------------------
8 -> 11 = -0.426772
8 -> 13 = -0.548616
8 -> 19 = 0.085229
8 -> 24 = -0.073743
--------------------------------
Excitation n. 2: 7.506992 eV
--------------------------------
8 -> 9 = 0.592125
8 -> 14 = -0.320293
8 -> 17 = -0.166553
8 -> 27 = -0.076714
--------------------------------
Excitation n. 3: 8.146478 eV
--------------------------------
7 -> 11 = -0.409072
7 -> 13 = -0.559142
7 -> 19 = 0.096681
7 -> 24 = -0.103378
--------------------------------
Excitation n. 4: 8.615107 eV
--------------------------------
8 -> 10 = -0.604867
8 -> 15 = -0.305984
8 -> 18 = -0.138467
8 -> 22 = -0.100359
--------------------------------
Excitation n. 5: 8.751614 eV
--------------------------------
8 -> 12 = -0.641171
8 -> 14 = 0.083296
8 -> 16 = -0.147322
8 -> 20 = -0.234950
--------------------------------
Excitation n. 6: 8.823485 eV
--------------------------------
8 -> 11 = 0.550697
8 -> 13 = -0.415656
8 -> 24 = -0.125867
--------------------------------
Excitation n. 7: 9.912681 eV
--------------------------------
8 -> 9 = 0.265433
8 -> 14 = 0.125004
8 -> 16 = -0.136209
8 -> 17 = 0.585382
8 -> 27 = 0.130460
8 -> 31 = 0.152467
--------------------------------
Excitation n. 8: 10.500518 eV
--------------------------------
8 -> 9 = -0.272255
8 -> 14 = -0.579670
8 -> 17 = 0.240123
8 -> 26 = 0.134841
--------------------------------
Excitation n. 9: 10.649030 eV
--------------------------------
6 -> 11 = -0.405786
6 -> 13 = -0.547047
6 -> 19 = 0.076470
6 -> 24 = -0.084971
8 -> 21 = 0.120689
--------------------------------
Excitation n. 10: 10.755781 eV
--------------------------------
8 -> 10 = 0.324877
8 -> 15 = -0.602636
8 -> 25 = -0.113305
8 -> 28 = 0.090778
---------------------------------------------------------------------------------------------------
First-order dynamical correction to static Bethe-Salpeter excitation energies
---------------------------------------------------------------------------------------------------
BSE neutral excitation must be lower than the GW gap = 12.000219 eV
---------------------------------------------------------------------------------------------------
# Static (eV) Dynamic (eV) Correction (eV) Renorm. (eV)
---------------------------------------------------------------------------------------------------
1 5.525694 5.052626 -0.473068 1.048863
2 7.506992 7.541133 0.034140 0.993588
3 8.146478 7.320816 -0.825662 1.066954
4 8.615107 8.611447 -0.003660 0.997946
5 8.751614 8.694848 -0.056766 1.006645
6 8.823485 8.817730 -0.005755 0.999669
7 9.912681 9.908517 -0.004165 0.997693
8 10.500518 10.515819 0.015301 0.996805
9 10.649030 10.031533 -0.617496 1.059668
10 10.755781 10.723549 -0.032232 1.002391
---------------------------------------------------------------------------------------------------
-------------------------------------------------------------------------------
Tr@BSE@G0W0 correlation energy (singlet) = -0.4122717401
Tr@BSE@G0W0 correlation energy (triplet) = -0.0853927565
Tr@BSE@G0W0 correlation energy = -0.4976644965
Tr@BSE@G0W0 total energy = -114.4120377432
-------------------------------------------------------------------------------
Total CPU time for G0W0 = 5438.418 seconds
Total CPU time for QuAcK = 6071.045 seconds
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