BSEdyn/Data/CN3_aVDZ.out

4140 lines
294 KiB
Plaintext

******************************************************************************************
* 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
76 0.00000000 0.00013609 0.00127714 -0.10888610 0.00000000
77 0.00000000 -0.00403467 -0.00301103 -0.01052177 0.00000000
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---------------------------------------
MO energies
---------------------------------------
1
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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