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BSEdyn/Data/CN3_aVDZ.out

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data and checking states very carefully
2020-06-07 21:20:38 +02:00
******************************************************************************************
* QuAcK QuAcK QuAcK *
* __ __ __ __ __ __ __ __ __ *
* <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ *
* ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / *
*|--------------------------------------------------------------------------------------|*
******************************************************************************************
----------------------
Number of atoms 8
----------------------
----------------------
Number of spin-up electron 12
Number of spin-down electron 12
Total number of electron 24
----------------------
----------------------
Number of core electron 0
Number of Rydberg electron 0
----------------------
------------------
Molecular geometry
------------------
Atom n. 1
Z = 6.0000000000
Atom coordinates: 0.0000000000 0.0000000000 0.8048883300
Atom n. 2
Z = 7.0000000000
Atom coordinates: 0.0000000000 2.1942346300 -0.3358056100
Atom n. 3
Z = 7.0000000000
Atom coordinates: 0.0000000000 -2.1942346300 -0.3358056100
Atom n. 4
Z = 1.0000000000
Atom coordinates: 0.0000000000 0.0000000000 2.8443695900
Atom n. 5
Z = 1.0000000000
Atom coordinates: 0.0000000000 2.3697831500 -2.2337197600
Atom n. 6
Z = 1.0000000000
Atom coordinates: 0.0000000000 -2.3697831500 -2.2337197600
Atom n. 7
Z = 1.0000000000
Atom coordinates: 0.0000000000 3.7941264800 0.6939920600
Atom n. 8
Z = 1.0000000000
Atom coordinates: 0.0000000000 -3.7941264800 0.6939920600
------------------
Nuclear repulsion energy = 79.8783578289
------------------
Gaussian basis set
------------------
Atom n. 1
number of shells 9
------------------
s-type shell with K = 8
Exponents Contraction
6665.0000000000 0.0006920000
1000.0000000000 0.0053290000
228.0000000000 0.0270770000
64.7100000000 0.1017180000
21.0600000000 0.2747400000
7.4950000000 0.4485640000
2.7970000000 0.2850740000
0.5215000000 0.0152040000
s-type shell with K = 8
Exponents Contraction
6665.0000000000 -0.0001460000
1000.0000000000 -0.0011540000
228.0000000000 -0.0057250000
64.7100000000 -0.0233120000
21.0600000000 -0.0639550000
7.4950000000 -0.1499810000
2.7970000000 -0.1272620000
0.5215000000 0.5445290000
s-type shell with K = 1
Exponents Contraction
0.1596000000 1.0000000000
s-type shell with K = 1
Exponents Contraction
0.0469000000 1.0000000000
p-type shell with K = 3
Exponents Contraction
9.4390000000 0.0381090000
2.0020000000 0.2094800000
0.5456000000 0.5085570000
p-type shell with K = 1
Exponents Contraction
0.1517000000 1.0000000000
p-type shell with K = 1
Exponents Contraction
0.0404100000 1.0000000000
d-type shell with K = 1
Exponents Contraction
0.5500000000 1.0000000000
d-type shell with K = 1
Exponents Contraction
0.1510000000 1.0000000000
------------------
Atom n. 2
number of shells 9
------------------
s-type shell with K = 8
Exponents Contraction
9046.0000000000 0.0007000000
1357.0000000000 0.0053890000
309.3000000000 0.0274060000
87.7300000000 0.1032070000
28.5600000000 0.2787230000
10.2100000000 0.4485400000
3.8380000000 0.2782380000
0.7466000000 0.0154400000
s-type shell with K = 8
Exponents Contraction
9046.0000000000 -0.0001530000
1357.0000000000 -0.0012080000
309.3000000000 -0.0059920000
87.7300000000 -0.0245440000
28.5600000000 -0.0674590000
10.2100000000 -0.1580780000
3.8380000000 -0.1218310000
0.7466000000 0.5490030000
s-type shell with K = 1
Exponents Contraction
0.2248000000 1.0000000000
s-type shell with K = 1
Exponents Contraction
0.0612400000 1.0000000000
p-type shell with K = 3
Exponents Contraction
13.5500000000 0.0399190000
2.9170000000 0.2171690000
0.7973000000 0.5103190000
p-type shell with K = 1
Exponents Contraction
0.2185000000 1.0000000000
p-type shell with K = 1
Exponents Contraction
0.0561100000 1.0000000000
d-type shell with K = 1
Exponents Contraction
0.8170000000 1.0000000000
d-type shell with K = 1
Exponents Contraction
0.2300000000 1.0000000000
------------------
Atom n. 3
number of shells 9
------------------
s-type shell with K = 8
Exponents Contraction
9046.0000000000 0.0007000000
1357.0000000000 0.0053890000
309.3000000000 0.0274060000
87.7300000000 0.1032070000
28.5600000000 0.2787230000
10.2100000000 0.4485400000
3.8380000000 0.2782380000
0.7466000000 0.0154400000
s-type shell with K = 8
Exponents Contraction
9046.0000000000 -0.0001530000
1357.0000000000 -0.0012080000
309.3000000000 -0.0059920000
87.7300000000 -0.0245440000
28.5600000000 -0.0674590000
10.2100000000 -0.1580780000
3.8380000000 -0.1218310000
0.7466000000 0.5490030000
s-type shell with K = 1
Exponents Contraction
0.2248000000 1.0000000000
s-type shell with K = 1
Exponents Contraction
0.0612400000 1.0000000000
p-type shell with K = 3
Exponents Contraction
13.5500000000 0.0399190000
2.9170000000 0.2171690000
0.7973000000 0.5103190000
p-type shell with K = 1
Exponents Contraction
0.2185000000 1.0000000000
p-type shell with K = 1
Exponents Contraction
0.0561100000 1.0000000000
d-type shell with K = 1
Exponents Contraction
0.8170000000 1.0000000000
d-type shell with K = 1
Exponents Contraction
0.2300000000 1.0000000000
------------------
Atom n. 4
number of shells 5
------------------
s-type shell with K = 3
Exponents Contraction
13.0100000000 0.0196850000
1.9620000000 0.1379770000
0.4446000000 0.4781480000
s-type shell with K = 1
Exponents Contraction
0.1220000000 1.0000000000
s-type shell with K = 1
Exponents Contraction
0.0297400000 1.0000000000
p-type shell with K = 1
Exponents Contraction
0.7270000000 1.0000000000
p-type shell with K = 1
Exponents Contraction
0.1410000000 1.0000000000
------------------
Atom n. 5
number of shells 5
------------------
s-type shell with K = 3
Exponents Contraction
13.0100000000 0.0196850000
1.9620000000 0.1379770000
0.4446000000 0.4781480000
s-type shell with K = 1
Exponents Contraction
0.1220000000 1.0000000000
s-type shell with K = 1
Exponents Contraction
0.0297400000 1.0000000000
p-type shell with K = 1
Exponents Contraction
0.7270000000 1.0000000000
p-type shell with K = 1
Exponents Contraction
0.1410000000 1.0000000000
------------------
Atom n. 6
number of shells 5
------------------
s-type shell with K = 3
Exponents Contraction
13.0100000000 0.0196850000
1.9620000000 0.1379770000
0.4446000000 0.4781480000
s-type shell with K = 1
Exponents Contraction
0.1220000000 1.0000000000
s-type shell with K = 1
Exponents Contraction
0.0297400000 1.0000000000
p-type shell with K = 1
Exponents Contraction
0.7270000000 1.0000000000
p-type shell with K = 1
Exponents Contraction
0.1410000000 1.0000000000
------------------
Atom n. 7
number of shells 5
------------------
s-type shell with K = 3
Exponents Contraction
13.0100000000 0.0196850000
1.9620000000 0.1379770000
0.4446000000 0.4781480000
s-type shell with K = 1
Exponents Contraction
0.1220000000 1.0000000000
s-type shell with K = 1
Exponents Contraction
0.0297400000 1.0000000000
p-type shell with K = 1
Exponents Contraction
0.7270000000 1.0000000000
p-type shell with K = 1
Exponents Contraction
0.1410000000 1.0000000000
------------------
Atom n. 8
number of shells 5
------------------
s-type shell with K = 3
Exponents Contraction
13.0100000000 0.0196850000
1.9620000000 0.1379770000
0.4446000000 0.4781480000
s-type shell with K = 1
Exponents Contraction
0.1220000000 1.0000000000
s-type shell with K = 1
Exponents Contraction
0.0297400000 1.0000000000
p-type shell with K = 1
Exponents Contraction
0.7270000000 1.0000000000
p-type shell with K = 1
Exponents Contraction
0.1410000000 1.0000000000
------------------
Number of shells 52
------------------
------------------
Number of basis functions 120
------------------
Fatal error: exception Invalid_argument("Utils/Electrons.ml: make")
Nuclear Coordinates (Angstrom)
------------------------------
-----------------------------------------------------------------------
Center Atomic Element Coordinates (Angstroms)
Number X Y Z
-----------------------------------------------------------------------
1 6 C 0.000000 0.000000 0.425929
2 7 N 0.000000 1.161139 -0.177701
3 7 N 0.000000 -1.161139 -0.177701
4 1 H 0.000000 0.000000 1.505176
5 1 H 0.000000 1.254035 -1.182034
6 1 H 0.000000 -1.254035 -1.182034
7 1 H 0.000000 2.007765 0.367245
8 1 H 0.000000 -2.007765 0.367245
-----------------------------------------------------------------------
Nuclear repulsion :
79.8783520431
Atomic Basis set
----------------
-----------------------------------------------------------------------
# Angular Coordinates (Bohr) Exponents Coefficients
Momentum X Y Z
-----------------------------------------------------------------------
1-4 S 0.0000 0.0000 0.8049 6.66500000e+03 6.92000000e-04
1.00000000e+03 5.32900000e-03
2.28000000e+02 2.70770000e-02
6.47100000e+01 1.01718000e-01
2.10600000e+01 2.74740000e-01
7.49500000e+00 4.48564000e-01
2.79700000e+00 2.85074000e-01
5.21500000e-01 1.52040000e-02
6.66500000e+03 -1.46000000e-04
1.00000000e+03 -1.15400000e-03
2.28000000e+02 -5.72500000e-03
6.47100000e+01 -2.33120000e-02
2.10600000e+01 -6.39550000e-02
7.49500000e+00 -1.49981000e-01
2.79700000e+00 -1.27262000e-01
5.21500000e-01 5.44529000e-01
1.59600000e-01 1.00000000e+00
4.69000000e-02 1.00000000e+00
-----------------------------------------------------------------------
5-13 P 0.0000 0.0000 0.8049 9.43900000e+00 3.81090000e-02
2.00200000e+00 2.09480000e-01
5.45600000e-01 5.08557000e-01
1.51700000e-01 1.00000000e+00
4.04100000e-02 1.00000000e+00
-----------------------------------------------------------------------
14-25 D 0.0000 0.0000 0.8049 5.50000000e-01 1.00000000e+00
1.51000000e-01 1.00000000e+00
-----------------------------------------------------------------------
26-29 S 0.0000 2.1942 -0.3358 9.04600000e+03 7.00000000e-04
1.35700000e+03 5.38900000e-03
3.09300000e+02 2.74060000e-02
8.77300000e+01 1.03207000e-01
2.85600000e+01 2.78723000e-01
1.02100000e+01 4.48540000e-01
3.83800000e+00 2.78238000e-01
7.46600000e-01 1.54400000e-02
9.04600000e+03 -1.53000000e-04
1.35700000e+03 -1.20800000e-03
3.09300000e+02 -5.99200000e-03
8.77300000e+01 -2.45440000e-02
2.85600000e+01 -6.74590000e-02
1.02100000e+01 -1.58078000e-01
3.83800000e+00 -1.21831000e-01
7.46600000e-01 5.49003000e-01
2.24800000e-01 1.00000000e+00
6.12400000e-02 1.00000000e+00
-----------------------------------------------------------------------
30-38 P 0.0000 2.1942 -0.3358 1.35500000e+01 3.99190000e-02
2.91700000e+00 2.17169000e-01
7.97300000e-01 5.10319000e-01
2.18500000e-01 1.00000000e+00
5.61100000e-02 1.00000000e+00
-----------------------------------------------------------------------
39-50 D 0.0000 2.1942 -0.3358 8.17000000e-01 1.00000000e+00
2.30000000e-01 1.00000000e+00
-----------------------------------------------------------------------
51-54 S 0.0000 -2.1942 -0.3358 9.04600000e+03 7.00000000e-04
1.35700000e+03 5.38900000e-03
3.09300000e+02 2.74060000e-02
8.77300000e+01 1.03207000e-01
2.85600000e+01 2.78723000e-01
1.02100000e+01 4.48540000e-01
3.83800000e+00 2.78238000e-01
7.46600000e-01 1.54400000e-02
9.04600000e+03 -1.53000000e-04
1.35700000e+03 -1.20800000e-03
3.09300000e+02 -5.99200000e-03
8.77300000e+01 -2.45440000e-02
2.85600000e+01 -6.74590000e-02
1.02100000e+01 -1.58078000e-01
3.83800000e+00 -1.21831000e-01
7.46600000e-01 5.49003000e-01
2.24800000e-01 1.00000000e+00
6.12400000e-02 1.00000000e+00
-----------------------------------------------------------------------
55-63 P 0.0000 -2.1942 -0.3358 1.35500000e+01 3.99190000e-02
2.91700000e+00 2.17169000e-01
7.97300000e-01 5.10319000e-01
2.18500000e-01 1.00000000e+00
5.61100000e-02 1.00000000e+00
-----------------------------------------------------------------------
64-75 D 0.0000 -2.1942 -0.3358 8.17000000e-01 1.00000000e+00
2.30000000e-01 1.00000000e+00
-----------------------------------------------------------------------
76-78 S 0.0000 0.0000 2.8444 1.30100000e+01 1.96850000e-02
1.96200000e+00 1.37977000e-01
4.44600000e-01 4.78148000e-01
1.22000000e-01 1.00000000e+00
2.97400000e-02 1.00000000e+00
-----------------------------------------------------------------------
79-84 P 0.0000 0.0000 2.8444 7.27000000e-01 1.00000000e+00
1.41000000e-01 1.00000000e+00
-----------------------------------------------------------------------
85-87 S 0.0000 2.3698 -2.2337 1.30100000e+01 1.96850000e-02
1.96200000e+00 1.37977000e-01
4.44600000e-01 4.78148000e-01
1.22000000e-01 1.00000000e+00
2.97400000e-02 1.00000000e+00
-----------------------------------------------------------------------
88-93 P 0.0000 2.3698 -2.2337 7.27000000e-01 1.00000000e+00
1.41000000e-01 1.00000000e+00
-----------------------------------------------------------------------
94-96 S 0.0000 -2.3698 -2.2337 1.30100000e+01 1.96850000e-02
1.96200000e+00 1.37977000e-01
4.44600000e-01 4.78148000e-01
1.22000000e-01 1.00000000e+00
2.97400000e-02 1.00000000e+00
-----------------------------------------------------------------------
97-102P 0.0000 -2.3698 -2.2337 7.27000000e-01 1.00000000e+00
1.41000000e-01 1.00000000e+00
-----------------------------------------------------------------------
103-105S 0.0000 3.7941 0.6940 1.30100000e+01 1.96850000e-02
1.96200000e+00 1.37977000e-01
4.44600000e-01 4.78148000e-01
1.22000000e-01 1.00000000e+00
2.97400000e-02 1.00000000e+00
-----------------------------------------------------------------------
106-111P 0.0000 3.7941 0.6940 7.27000000e-01 1.00000000e+00
1.41000000e-01 1.00000000e+00
-----------------------------------------------------------------------
112-114S 0.0000 -3.7941 0.6940 1.30100000e+01 1.96850000e-02
1.96200000e+00 1.37977000e-01
4.44600000e-01 4.78148000e-01
1.22000000e-01 1.00000000e+00
2.97400000e-02 1.00000000e+00
-----------------------------------------------------------------------
115-120P 0.0000 -3.7941 0.6940 7.27000000e-01 1.00000000e+00
1.41000000e-01 1.00000000e+00
-----------------------------------------------------------------------
1378 significant shell pairs computed in 0.101271 seconds
1
2
3
4
7
10
13
19
25
26
27
28
29
32
35
38
44
50
51
52
53
54
57
60
63
69
75
76
77
78
81
84
85
86
87
90
93
94
95
96
99
102
103
104
105
108
111
112
113
114
117
Computed ERIs in 32.628482 seconds
Scaling integrals by 1.0000000000000000
Total CPU time for reading integrals = 20.792 seconds
************************************************
| Restricted Hartree-Fock calculation |
************************************************
----------------------------------------------------
| RHF calculation |
----------------------------------------------------
| # | HF energy | Conv | HL Gap |
----------------------------------------------------
| 1 | -88.6949912177 | 0.828294 | 0.014174 |
| 2 | -170.1303521834 | 1.391629 | 0.038815 |
| 3 | -152.5647041930 | 0.697850 | 0.213923 |
| 4 | -153.5264538397 | 0.349233 | 0.445303 |
| 5 | -150.8865961930 | 0.104056 | 0.534709 |
| 6 | -149.7070018377 | 0.035187 | 0.538797 |
| 7 | -149.5245706805 | 0.003186 | 0.540645 |
| 8 | -149.4895648575 | 0.000934 | 0.539914 |
| 9 | -149.4947843061 | 0.000246 | 0.539843 |
| 10 | -149.4940919219 | 0.000083 | 0.539799 |
| 11 | -149.4940939038 | 0.000022 | 0.539767 |
| 12 | -149.4942322543 | 0.000006 | 0.539769 |
| 13 | -149.4941851361 | 0.000001 | 0.539767 |
| 14 | -149.4941973539 | 0.000000 | 0.539767 |
| 15 | -149.4941940575 | 0.000000 | 0.539767 |
| 16 | -149.4941942336 | 0.000000 | 0.539767 |
----------------------------------------------------
-----------------------------------------
Summary
-----------------------------------------
One-electron energy = -353.6447118219
Kinetic energy = 149.2189789043
Potential energy = -502.8636907261
-----------------------------------------
Two-electron energy = 124.2721597594
Coulomb energy = 144.2397702466
Exchange energy = -19.9676104872
-----------------------------------------
Electronic energy = -229.3725520624
Nuclear repulsion = 79.8783578289
Hartree-Fock energy = -149.4941942336
-----------------------------------------
HF HOMO energy (eV) = -17.591920
HF LUMO energy (eV) = -2.904117
HF HOMO-LUMO gap (eV) = 14.687804
-----------------------------------------
---------------------------------------
MO coefficients
---------------------------------------
1 2 3 4 5
1 0.00000000 -0.00010067 1.00197669 0.01986839 0.00000000
2 0.00000000 -0.00027286 0.01160980 -0.51265448 0.00000000
3 0.00000000 0.00786277 0.00378062 -0.02571217 0.00000000
4 0.00000000 0.00056733 0.00597375 -0.09832272 0.00000000
5 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
6 -0.00041605 0.00000000 0.00000000 0.00000000 0.32755783
7 0.00000000 0.00021412 -0.00146494 0.13346187 0.00000000
8 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
9 0.00726201 0.00000000 0.00000000 0.00000000 -0.14106779
10 0.00000000 0.00020553 -0.00057396 -0.03909230 0.00000000
11 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
12 -0.00012561 0.00000000 0.00000000 0.00000000 0.01017876
13 0.00000000 -0.00007315 -0.00157627 0.01662261 0.00000000
14 0.00000000 0.00005168 -0.00205825 0.02010574 0.00000000
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
16 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
17 0.00000000 0.00028204 -0.00083707 -0.02833286 0.00000000
18 -0.00013017 0.00000000 0.00000000 0.00000000 -0.03314101
19 0.00000000 0.00007185 -0.00152697 0.00802615 0.00000000
20 0.00000000 0.00075208 0.00213475 -0.00189248 0.00000000
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
22 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
23 0.00000000 0.00143056 0.00309980 -0.01649001 0.00000000
24 -0.00268774 0.00000000 0.00000000 0.00000000 0.11378029
25 0.00000000 0.00071852 0.00252716 0.02036389 0.00000000
26 -0.70928803 -0.70914685 -0.00017305 0.01178279 -0.01123789
27 -0.00966223 -0.00921085 0.00065300 -0.50929378 0.59378023
28 -0.00152295 0.00193180 -0.00291095 -0.18602042 0.36091341
29 -0.00199392 -0.00229265 -0.00603906 0.07512581 0.00851922
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
31 0.00037387 0.00036922 -0.00057935 0.09752255 -0.01691640
32 -0.00015819 -0.00015737 0.00027076 -0.03727615 0.03288923
33 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
34 0.00161275 0.00019531 0.00117726 0.07329620 -0.07517415
35 -0.00050117 -0.00046403 -0.00071851 -0.02252767 0.03263172
36 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
37 -0.00069616 -0.00042108 0.00116772 -0.01576766 -0.00030924
38 0.00003467 0.00021186 -0.00042809 0.00375750 0.00295520
39 0.00048266 0.00052088 0.00008944 0.00521708 -0.00609724
40 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
41 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
42 0.00040667 0.00050840 0.00017111 -0.01246621 0.00545050
43 0.00008476 0.00008632 -0.00009962 0.00624536 -0.00412600
44 0.00053684 0.00054129 -0.00003014 -0.00077441 0.00617419
45 -0.00405229 -0.00320992 -0.00010429 -0.00572221 0.03209128
46 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
47 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
48 -0.00439037 -0.00339771 -0.00086964 -0.01153732 0.00801688
49 0.00014928 0.00026231 0.00044963 0.00777750 -0.01656339
50 -0.00380032 -0.00338521 -0.00055300 0.02652014 -0.00724814
51 0.70928804 -0.70914685 -0.00017305 0.01178279 0.01123789
52 0.00966223 -0.00921085 0.00065300 -0.50929378 -0.59378023
53 0.00152295 0.00193180 -0.00291095 -0.18602042 -0.36091341
54 0.00199392 -0.00229265 -0.00603906 0.07512581 -0.00851922
55 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
56 0.00037387 -0.00036922 0.00057935 -0.09752255 -0.01691640
57 0.00015819 -0.00015737 0.00027076 -0.03727615 -0.03288923
58 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
59 0.00161275 -0.00019531 -0.00117726 -0.07329620 -0.07517415
60 0.00050117 -0.00046403 -0.00071851 -0.02252767 -0.03263172
61 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
62 -0.00069616 0.00042108 -0.00116772 0.01576766 -0.00030924
63 -0.00003467 0.00021186 -0.00042809 0.00375750 -0.00295520
64 -0.00048266 0.00052088 0.00008944 0.00521708 0.00609724
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
66 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
67 -0.00040667 0.00050840 0.00017111 -0.01246621 -0.00545050
68 0.00008476 -0.00008632 0.00009962 -0.00624536 -0.00412600
69 -0.00053684 0.00054129 -0.00003014 -0.00077441 -0.00617419
70 0.00405229 -0.00320992 -0.00010429 -0.00572221 -0.03209128
71 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
72 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
73 0.00439037 -0.00339771 -0.00086964 -0.01153732 -0.00801688
74 0.00014928 -0.00026231 -0.00044963 -0.00777750 -0.01656339
75 0.00380032 -0.00338521 -0.00055300 0.02652014 0.00724814
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---------------------------------------
MO energies
---------------------------------------
1
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105 2.59171858
106 2.62522974
107 2.65912142
108 2.70595017
109 2.88906262
110 2.93052325
111 2.96744686
112 3.15204339
113 3.17768016
114 3.35338350
115 3.69846230
116 3.88308866
117 4.07199621
118 5.06618852
119 8.59226451
120 9.19475557
Total CPU time for RHF = 4.578 seconds
AO to MO transformation... Please be patient
Total CPU time for AO to MO transformation = 85.265 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 | -431.018467 | 13.998010 | 0.813085 | -419.636901 |
| 2 | -431.017625 | 13.997579 | 0.813043 | -419.636993 |
| 3 | -315.693900 | 10.404585 | 0.851571 | -306.833656 |
| 4 | -41.991033 | 4.422543 | 0.523457 | -39.676024 |
| 5 | -39.014758 | 3.547009 | 0.397683 | -37.604173 |
| 6 | -30.531335 | 1.699902 | 0.909817 | -28.984736 |
| 7 | -27.591879 | 1.178825 | 0.922849 | -26.504001 |
| 8 | -26.627986 | 1.114260 | 0.926971 | -25.595099 |
| 9 | -24.448990 | 0.853608 | 0.933649 | -23.652020 |
| 10 | -22.716801 | 0.564037 | 0.940864 | -22.186118 |
| 11 | -21.718981 | 0.953464 | 0.918016 | -20.843686 |
| 12 | -17.591920 | 0.648444 | 0.931332 | -16.988004 |
| 13 | -2.904117 | -0.301010 | 0.990552 | -3.202282 |
| 14 | -2.376399 | -0.244206 | 0.992348 | -2.618737 |
| 15 | -2.263709 | -0.242091 | 0.992096 | -2.503886 |
| 16 | -2.175838 | -1.135966 | 0.957192 | -3.263175 |
| 17 | -1.305283 | -0.160399 | 0.994846 | -1.464855 |
| 18 | -1.267577 | -0.151429 | 0.995162 | -1.418273 |
| 19 | -1.184476 | -0.376473 | 0.988947 | -1.556789 |
| 20 | -0.506464 | -0.226956 | 0.993428 | -0.731929 |
| 21 | -0.028695 | -0.272620 | 0.991827 | -0.299087 |
| 22 | 0.396393 | -0.383253 | 0.988192 | 0.017665 |
| 23 | 0.648802 | -0.262112 | 0.990755 | 0.389114 |
| 24 | 0.758202 | -0.413960 | 0.986961 | 0.349640 |
| 25 | 1.196044 | -0.287151 | 0.990529 | 0.911613 |
| 26 | 1.456274 | -0.426501 | 0.987510 | 1.035100 |
| 27 | 1.506147 | -0.483472 | 0.982212 | 1.031275 |
| 28 | 1.986397 | -0.422880 | 0.986406 | 1.569266 |
| 29 | 2.017255 | -0.449725 | 0.985768 | 1.573930 |
| 30 | 3.277982 | -0.650772 | 0.979997 | 2.640228 |
| 31 | 3.661709 | -0.638474 | 0.981202 | 3.035236 |
| 32 | 4.045776 | -0.525377 | 0.984170 | 3.528716 |
| 33 | 4.264877 | -0.342025 | 0.989427 | 3.926468 |
| 34 | 4.281541 | -0.563201 | 0.983747 | 3.727494 |
| 35 | 5.493784 | -0.807633 | 0.975256 | 4.706134 |
| 36 | 5.622553 | -0.539584 | 0.982478 | 5.092423 |
| 37 | 5.780882 | -0.845424 | 0.975068 | 4.956535 |
| 38 | 6.409942 | -0.558443 | 0.982767 | 5.861123 |
| 39 | 7.421420 | -0.771032 | 0.976523 | 6.668490 |
| 40 | 8.170288 | -0.653811 | 0.979411 | 7.529938 |
| 41 | 8.610408 | -0.617989 | 0.980151 | 8.004685 |
| 42 | 8.715963 | -0.798194 | 0.974233 | 7.938336 |
| 43 | 8.921550 | -0.589340 | 0.979029 | 8.344569 |
| 44 | 9.454444 | -0.918338 | 0.968467 | 8.565064 |
| 45 | 9.532242 | -0.737694 | 0.976871 | 8.811610 |
| 46 | 10.364289 | -0.756427 | 0.976337 | 9.625762 |
| 47 | 11.273772 | -0.850088 | 0.973956 | 10.445824 |
| 48 | 11.656786 | -0.859920 | 0.970914 | 10.821878 |
| 49 | 11.829404 | -0.607401 | 0.978949 | 11.234790 |
| 50 | 11.952520 | -0.966162 | 0.954814 | 11.030015 |
| 51 | 11.994707 | -1.020126 | 0.968295 | 11.006924 |
| 52 | 12.083261 | -0.994279 | 0.966848 | 11.121944 |
| 53 | 12.704108 | -1.725932 | 0.948258 | 11.067480 |
| 54 | 12.843825 | -0.890782 | 0.936635 | 12.009487 |
| 55 | 13.206901 | -0.845531 | 0.942400 | 12.410073 |
| 56 | 13.332371 | -0.788902 | 0.967806 | 12.568867 |
| 57 | 15.302177 | -1.186775 | 0.954309 | 14.169627 |
| 58 | 15.664298 | -1.091421 | 0.913138 | 14.667680 |
| 59 | 16.360400 | -1.234848 | 0.930227 | 15.211712 |
| 60 | 18.069733 | -1.060397 | 0.809044 | 17.211825 |
| 61 | 18.741115 | -1.046621 | 0.750669 | 17.955449 |
| 62 | 20.074586 | -1.726729 | 0.607317 | 19.025914 |
| 63 | 20.216452 | -1.145540 | 0.735104 | 19.374362 |
| 64 | 20.403068 | -1.133606 | 0.805083 | 19.490421 |
| 65 | 21.108478 | -2.370363 | 0.465116 | 20.005984 |
| 66 | 21.340815 | -1.299627 | 0.741013 | 20.377775 |
| 67 | 21.595482 | -0.956309 | 0.628053 | 20.994869 |
| 68 | 22.629125 | -1.477635 | 0.739809 | 21.535957 |
| 69 | 23.237593 | -2.051639 | 0.469737 | 22.273861 |
| 70 | 24.211893 | -1.406605 | 0.674005 | 23.263835 |
| 71 | 29.265892 | -1.591707 | 0.494424 | 28.478914 |
| 72 | 29.559146 | -2.105034 | 0.378933 | 28.761479 |
| 73 | 30.479992 | -2.253314 | 0.443086 | 29.481580 |
| 74 | 32.544728 | -2.607771 | 0.362235 | 31.600102 |
| 75 | 33.528440 | -2.915506 | 0.292681 | 32.675127 |
| 76 | 34.144749 | -2.557200 | 0.244632 | 33.519175 |
| 77 | 35.629446 | -3.214036 | 0.279226 | 34.732005 |
| 78 | 36.078117 | -2.810369 | 0.317273 | 35.186462 |
| 79 | 37.275570 | -1.826525 | 0.180908 | 36.945137 |
| 80 | 38.856676 | -2.420593 | 0.228486 | 38.303604 |
| 81 | 40.858846 | -2.580952 | 0.234162 | 40.254484 |
| 82 | 42.449542 | -2.304523 | 0.149997 | 42.103869 |
| 83 | 45.553359 | -2.471725 | 0.182643 | 45.101915 |
| 84 | 46.749189 | -2.866560 | 0.187737 | 46.211031 |
| 85 | 47.947688 | -2.544834 | 0.173137 | 47.507084 |
| 86 | 48.339448 | -2.170572 | 0.197068 | 47.911697 |
| 87 | 48.720972 | -1.901648 | 0.158131 | 48.420263 |
| 88 | 50.865292 | -2.814422 | 0.177613 | 50.365414 |
| 89 | 50.968884 | -2.256002 | 0.142902 | 50.646498 |
| 90 | 52.190723 | -2.409929 | 0.143994 | 51.843708 |
| 91 | 53.546858 | -2.108314 | 0.186846 | 53.152927 |
| 92 | 55.968617 | -2.699169 | 0.118121 | 55.649790 |
| 93 | 56.100374 | -2.056403 | 0.206299 | 55.676140 |
| 94 | 56.483561 | -2.711606 | 0.117026 | 56.166234 |
| 95 | 57.321167 | -2.475971 | 0.117012 | 57.031448 |
| 96 | 57.944508 | -2.649893 | 0.142248 | 57.567566 |
| 97 | 58.753270 | -1.711973 | 0.116068 | 58.554565 |
| 98 | 58.946997 | -2.739160 | 0.126009 | 58.601837 |
| 99 | 61.374573 | -3.004898 | 0.093280 | 61.094277 |
| 100 | 62.759672 | -2.131541 | 0.167839 | 62.401917 |
| 101 | 64.444819 | -2.359944 | 0.108758 | 64.188156 |
| 102 | 64.931801 | -2.021842 | 0.136287 | 64.656250 |
| 103 | 67.448995 | -2.406181 | 0.131162 | 67.133395 |
| 104 | 67.885901 | -2.356822 | 0.158602 | 67.512105 |
| 105 | 70.524255 | -3.278946 | 0.092831 | 70.219868 |
| 106 | 71.436140 | -2.482776 | 0.125692 | 71.124074 |
| 107 | 72.358380 | -2.987644 | 0.107027 | 72.038621 |
| 108 | 73.632655 | -2.617750 | 0.097662 | 73.376999 |
| 109 | 78.615398 | -3.166433 | 0.102355 | 78.291298 |
| 110 | 79.743599 | -2.969659 | 0.121452 | 79.382929 |
| 111 | 80.748342 | -2.043571 | 0.095496 | 80.553189 |
| 112 | 85.771470 | -2.973105 | 0.093854 | 85.492433 |
| 113 | 86.469081 | -3.301827 | 0.082427 | 86.196923 |
| 114 | 91.250213 | -3.447319 | 0.068762 | 91.013168 |
| 115 | 100.640285 | -3.381455 | 0.053244 | 100.460244 |
| 116 | 105.664225 | -2.827473 | 0.061225 | 105.491111 |
| 117 | 110.804661 | -1.196510 | 0.052498 | 110.741847 |
| 118 | 137.858011 | -0.378441 | 0.136276 | 137.806439 |
| 119 | 233.807426 | -0.722017 | 0.404495 | 233.515374 |
| 120 | 250.202043 | -5.812537 | 0.134499 | 249.420263 |
-------------------------------------------------------------------------------
G0W0 HOMO energy (eV): -16.988004
G0W0 LUMO energy (eV): -3.202282
G0W0 HOMO-LUMO gap (eV): 13.785721
-------------------------------------------------------------------------------
-------------------------------------------------------------------------------
Tr@RPA@G0W0 correlation energy (singlet) = -0.6041168514
Tr@RPA@G0W0 correlation energy (triplet) = 0.0000000000
Tr@RPA@G0W0 correlation energy = -0.6041168514
Tr@RPA@G0W0 total energy = -150.0983110850
-------------------------------------------------------------------------------
-------------------------------------------------------------
| BSE calculation: singlet manifold |
-------------------------------------------------------------
| State | Excitation energy (au) | Excitation energy (eV) |
-------------------------------------------------------------
| 1 | 0.281503 | 7.660084 |
| 2 | 0.323710 | 8.808602 |
| 3 | 0.355194 | 9.665315 |
| 4 | 0.362497 | 9.864058 |
| 5 | 0.394339 | 10.730521 |
| 6 | 0.412467 | 11.223807 |
| 7 | 0.412856 | 11.234384 |
| 8 | 0.416557 | 11.335080 |
| 9 | 0.418695 | 11.393282 |
| 10 | 0.420362 | 11.438621 |
| 11 | 0.448023 | 12.191317 |
| 12 | 0.453909 | 12.351497 |
| 13 | 0.470266 | 12.796593 |
| 14 | 0.471329 | 12.825503 |
| 15 | 0.475340 | 12.934665 |
| 16 | 0.480855 | 13.084740 |
| 17 | 0.482126 | 13.119330 |
| 18 | 0.494617 | 13.459208 |
| 19 | 0.497389 | 13.534634 |
| 20 | 0.506077 | 13.771055 |
| 21 | 0.509400 | 13.861469 |
| 22 | 0.516981 | 14.067764 |
| 23 | 0.519862 | 14.146161 |
| 24 | 0.525794 | 14.307586 |
| 25 | 0.534097 | 14.533516 |
| 26 | 0.539274 | 14.674396 |
| 27 | 0.539287 | 14.674743 |
| 28 | 0.543375 | 14.785983 |
| 29 | 0.545058 | 14.831783 |
| 30 | 0.546362 | 14.867271 |
| 31 | 0.553988 | 15.074790 |
| 32 | 0.561629 | 15.282710 |
-------------------------------------------------------------
--------------------------------
Excitation n. 1: 7.660084 eV
--------------------------------
12 -> 16 = 0.683869
12 -> 19 = -0.163203
--------------------------------
Excitation n. 2: 8.808602 eV
--------------------------------
12 -> 13 = -0.646644
12 -> 20 = 0.123568
12 -> 22 = 0.185889
12 -> 24 = -0.106030
12 -> 26 = -0.072079
--------------------------------
Excitation n. 3: 9.665315 eV
--------------------------------
12 -> 14 = 0.633270
12 -> 17 = -0.072002
12 -> 22 = -0.147239
12 -> 24 = -0.203812
12 -> 29 = 0.095612
12 -> 31 = -0.072850
--------------------------------
Excitation n. 4: 9.864058 eV
--------------------------------
11 -> 13 = -0.116072
12 -> 15 = 0.627460
12 -> 21 = 0.230745
12 -> 25 = -0.143756
12 -> 30 = -0.086020
--------------------------------
Excitation n. 5: 10.730521 eV
--------------------------------
12 -> 16 = -0.157464
12 -> 19 = -0.676560
12 -> 27 = -0.092485
--------------------------------
Excitation n. 6: 11.223807 eV
--------------------------------
10 -> 16 = 0.452362
10 -> 19 = -0.087439
10 -> 27 = 0.078091
11 -> 14 = 0.114084
12 -> 18 = -0.439166
12 -> 28 = 0.229342
--------------------------------
Excitation n. 7: 11.234384 eV
--------------------------------
11 -> 15 = -0.082485
12 -> 14 = -0.098272
12 -> 17 = -0.595353
12 -> 26 = -0.283984
12 -> 29 = 0.158159
12 -> 37 = 0.082716
--------------------------------
Excitation n. 8: 11.335080 eV
--------------------------------
10 -> 16 = 0.503815
10 -> 19 = -0.094782
10 -> 27 = 0.085352
11 -> 14 = -0.075640
12 -> 18 = 0.418994
12 -> 28 = -0.191729
--------------------------------
Excitation n. 9: 11.393282 eV
--------------------------------
12 -> 20 = -0.556636
12 -> 22 = 0.190467
12 -> 24 = -0.249182
12 -> 26 = -0.177930
12 -> 29 = -0.084412
12 -> 31 = 0.142454
12 -> 34 = 0.151878
--------------------------------
Excitation n. 10: 11.438621 eV
--------------------------------
11 -> 16 = 0.684442
11 -> 19 = -0.104980
11 -> 27 = 0.071227
12 -> 23 = 0.076372
---------------------------------------------------------------------------------------------------
First-order dynamical correction to static Bethe-Salpeter excitation energies
---------------------------------------------------------------------------------------------------
BSE neutral excitation must be lower than the GW gap = 13.785721 eV
---------------------------------------------------------------------------------------------------
# Static (eV) Dynamic (eV) Correction (eV) Renorm. (eV)
---------------------------------------------------------------------------------------------------
1 7.660084 7.506608 -0.153476 1.018682
2 8.808602 8.729373 -0.079229 1.008103
3 9.665315 9.596317 -0.068997 1.006319
4 9.864058 9.780629 -0.083430 1.008655
5 10.730521 10.700977 -0.029544 1.003574
6 11.223807 11.028543 -0.195264 1.017690
7 11.234384 11.168794 -0.065590 1.006314
8 11.335080 11.136446 -0.198634 1.018347
9 11.393282 11.327125 -0.066157 1.006511
10 11.438621 11.223662 -0.214959 1.026135
---------------------------------------------------------------------------------------------------
-------------------------------------------------------------
| BSE calculation: triplet manifold |
-------------------------------------------------------------
| State | Excitation energy (au) | Excitation energy (eV) |
-------------------------------------------------------------
| 1 | 0.239636 | 6.520840 |
| 2 | 0.329238 | 8.959011 |
| 3 | 0.361577 | 9.839017 |
| 4 | 0.366793 | 9.980935 |
| 5 | 0.376246 | 10.238184 |
| 6 | 0.393369 | 10.704121 |
| 7 | 0.416129 | 11.323445 |
| 8 | 0.420436 | 11.440658 |
| 9 | 0.423516 | 11.524457 |
| 10 | 0.427871 | 11.642971 |
| 11 | 0.452796 | 12.321209 |
| 12 | 0.459327 | 12.498929 |
| 13 | 0.465519 | 12.667406 |
| 14 | 0.470627 | 12.806403 |
| 15 | 0.473605 | 12.887449 |
| 16 | 0.485971 | 13.223955 |
| 17 | 0.495262 | 13.476772 |
| 18 | 0.501188 | 13.638013 |
| 19 | 0.502421 | 13.671573 |
| 20 | 0.507146 | 13.800133 |
| 21 | 0.509581 | 13.866395 |
| 22 | 0.510478 | 13.890820 |
| 23 | 0.523933 | 14.256937 |
| 24 | 0.526451 | 14.325449 |
| 25 | 0.529146 | 14.398794 |
| 26 | 0.534491 | 14.544242 |
| 27 | 0.535420 | 14.569525 |
| 28 | 0.544526 | 14.817297 |
| 29 | 0.544580 | 14.818764 |
| 30 | 0.552575 | 15.036331 |
| 31 | 0.559110 | 15.214162 |
| 32 | 0.562620 | 15.309657 |
-------------------------------------------------------------
--------------------------------
Excitation n. 1: 6.520840 eV
--------------------------------
12 -> 16 = 0.685373
12 -> 19 = -0.136295
12 -> 27 = 0.101380
--------------------------------
Excitation n. 2: 8.959011 eV
--------------------------------
12 -> 13 = -0.659392
12 -> 20 = 0.122142
12 -> 22 = 0.183849
12 -> 24 = -0.078650
--------------------------------
Excitation n. 3: 9.839017 eV
--------------------------------
12 -> 14 = -0.653436
12 -> 20 = -0.073382
12 -> 22 = 0.132437
12 -> 24 = 0.194269
--------------------------------
Excitation n. 4: 9.980935 eV
--------------------------------
12 -> 15 = 0.641053
12 -> 21 = 0.235982
12 -> 25 = -0.130759
12 -> 30 = -0.085859
--------------------------------
Excitation n. 5: 10.238184 eV
--------------------------------
11 -> 16 = 0.683105
11 -> 19 = -0.132588
11 -> 27 = 0.105341
--------------------------------
Excitation n. 6: 10.704121 eV
--------------------------------
12 -> 16 = -0.122405
12 -> 19 = -0.682578
12 -> 27 = -0.104502
--------------------------------
Excitation n. 7: 11.323445 eV
--------------------------------
12 -> 17 = -0.490434
12 -> 20 = 0.376823
12 -> 22 = -0.101343
12 -> 24 = 0.179114
12 -> 26 = -0.101412
12 -> 29 = 0.187004
12 -> 31 = -0.086618
12 -> 34 = -0.095576
--------------------------------
Excitation n. 8: 11.440658 eV
--------------------------------
12 -> 17 = 0.387558
12 -> 20 = 0.419268
12 -> 22 = -0.156334
12 -> 24 = 0.175857
12 -> 26 = 0.285540
12 -> 31 = -0.126887
12 -> 34 = -0.115488
--------------------------------
Excitation n. 9: 11.524457 eV
--------------------------------
12 -> 18 = 0.649123
12 -> 28 = -0.253542
--------------------------------
Excitation n. 10: 11.642971 eV
--------------------------------
10 -> 16 = -0.688456
10 -> 19 = 0.109997
10 -> 27 = -0.093663
---------------------------------------------------------------------------------------------------
First-order dynamical correction to static Bethe-Salpeter excitation energies
---------------------------------------------------------------------------------------------------
BSE neutral excitation must be lower than the GW gap = 13.785721 eV
---------------------------------------------------------------------------------------------------
# Static (eV) Dynamic (eV) Correction (eV) Renorm. (eV)
---------------------------------------------------------------------------------------------------
1 6.520840 6.111833 -0.409008 1.041789
2 8.959011 8.836567 -0.122443 1.014371
3 9.839017 9.764119 -0.074898 1.009103
4 9.980935 9.862755 -0.118180 1.013844
5 10.238184 9.596496 -0.641688 1.062402
6 10.704121 10.640926 -0.063195 1.007694
7 11.323445 11.220572 -0.102873 1.011091
8 11.440658 11.338274 -0.102384 1.011030
9 11.524457 11.433445 -0.091012 1.011614
10 11.642971 11.070416 -0.572555 1.055512
---------------------------------------------------------------------------------------------------
-------------------------------------------------------------------------------
Tr@BSE@G0W0 correlation energy (singlet) = -0.4798683718
Tr@BSE@G0W0 correlation energy (triplet) = -0.0627008059
Tr@BSE@G0W0 correlation energy = -0.5425691777
Tr@BSE@G0W0 total energy = -150.0367634112
-------------------------------------------------------------------------------
Total CPU time for G0W0 = 2035.601 seconds
Total CPU time for QuAcK = 2148.166 seconds
Reference in New Issue Copy Permalink