869 lines
47 KiB
Plaintext
869 lines
47 KiB
Plaintext
|
|
******************************************************************************************
|
|
* QuAcK QuAcK QuAcK *
|
|
* __ __ __ __ __ __ __ __ __ *
|
|
* <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ *
|
|
* ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / *
|
|
*|--------------------------------------------------------------------------------------|*
|
|
******************************************************************************************
|
|
|
|
----------------------
|
|
Number of atoms 2
|
|
----------------------
|
|
|
|
----------------------
|
|
Number of spin-up electron 7
|
|
Number of spin-down electron 7
|
|
Total number of electron 14
|
|
----------------------
|
|
|
|
----------------------
|
|
Number of core electron 0
|
|
Number of Rydberg electron 0
|
|
----------------------
|
|
|
|
------------------
|
|
Molecular geometry
|
|
------------------
|
|
Atom n. 1
|
|
Z = 7.0000000000
|
|
Atom coordinates: 0.0000000000 0.0000000000 -1.0400863200
|
|
Atom n. 2
|
|
Z = 7.0000000000
|
|
Atom coordinates: 0.0000000000 0.0000000000 1.0400863200
|
|
|
|
------------------
|
|
Nuclear repulsion energy = 23.5557371815
|
|
------------------
|
|
|
|
Gaussian basis set
|
|
------------------
|
|
Atom n. 1
|
|
number of shells 6
|
|
------------------
|
|
s-type shell with K = 9
|
|
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
|
|
0.2248000000 -0.0028640000
|
|
s-type shell with K = 9
|
|
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
|
|
0.2248000000 0.5788150000
|
|
s-type shell with K = 1
|
|
Exponents Contraction
|
|
0.2248000000 1.0000000000
|
|
p-type shell with K = 4
|
|
Exponents Contraction
|
|
13.5500000000 0.0399190000
|
|
2.9170000000 0.2171690000
|
|
0.7973000000 0.5103190000
|
|
0.2185000000 0.4622140000
|
|
p-type shell with K = 1
|
|
Exponents Contraction
|
|
0.2185000000 1.0000000000
|
|
d-type shell with K = 1
|
|
Exponents Contraction
|
|
0.8170000000 1.0000000000
|
|
------------------
|
|
Atom n. 2
|
|
number of shells 6
|
|
------------------
|
|
s-type shell with K = 9
|
|
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
|
|
0.2248000000 -0.0028640000
|
|
s-type shell with K = 9
|
|
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
|
|
0.2248000000 0.5788150000
|
|
s-type shell with K = 1
|
|
Exponents Contraction
|
|
0.2248000000 1.0000000000
|
|
p-type shell with K = 4
|
|
Exponents Contraction
|
|
13.5500000000 0.0399190000
|
|
2.9170000000 0.2171690000
|
|
0.7973000000 0.5103190000
|
|
0.2185000000 0.4622140000
|
|
p-type shell with K = 1
|
|
Exponents Contraction
|
|
0.2185000000 1.0000000000
|
|
d-type shell with K = 1
|
|
Exponents Contraction
|
|
0.8170000000 1.0000000000
|
|
------------------
|
|
Number of shells 12
|
|
------------------
|
|
|
|
------------------
|
|
Number of basis functions 30
|
|
------------------
|
|
|
|
|
|
Nuclear Coordinates (Angstrom)
|
|
------------------------------
|
|
|
|
-----------------------------------------------------------------------
|
|
Center Atomic Element Coordinates (Angstroms)
|
|
Number X Y Z
|
|
-----------------------------------------------------------------------
|
|
1 7 N 0.000000 0.000000 -0.550390
|
|
2 7 N 0.000000 0.000000 0.550390
|
|
-----------------------------------------------------------------------
|
|
|
|
|
|
Nuclear repulsion :
|
|
23.555735477
|
|
|
|
Atomic Basis set
|
|
----------------
|
|
|
|
-----------------------------------------------------------------------
|
|
# Angular Coordinates (Bohr) Exponents Coefficients
|
|
Momentum X Y Z
|
|
-----------------------------------------------------------------------
|
|
1-3 S 0.0000 0.0000 -1.0401 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
|
|
|
|
|
|
-----------------------------------------------------------------------
|
|
4-9 P 0.0000 0.0000 -1.0401 1.35500000e+01 3.99190000e-02
|
|
2.91700000e+00 2.17169000e-01
|
|
7.97300000e-01 5.10319000e-01
|
|
|
|
2.18500000e-01 1.00000000e+00
|
|
|
|
|
|
-----------------------------------------------------------------------
|
|
10-15 D 0.0000 0.0000 -1.0401 8.17000000e-01 1.00000000e+00
|
|
|
|
|
|
-----------------------------------------------------------------------
|
|
16-18 S 0.0000 0.0000 1.0401 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
|
|
|
|
|
|
-----------------------------------------------------------------------
|
|
19-24 P 0.0000 0.0000 1.0401 1.35500000e+01 3.99190000e-02
|
|
2.91700000e+00 2.17169000e-01
|
|
7.97300000e-01 5.10319000e-01
|
|
|
|
2.18500000e-01 1.00000000e+00
|
|
|
|
|
|
-----------------------------------------------------------------------
|
|
25-30 D 0.0000 0.0000 1.0401 8.17000000e-01 1.00000000e+00
|
|
|
|
|
|
-----------------------------------------------------------------------
|
|
|
|
78 significant shell pairs computed in 0.019713 seconds
|
|
1
|
|
2
|
|
3
|
|
6
|
|
9
|
|
15
|
|
16
|
|
17
|
|
18
|
|
21
|
|
24
|
|
Computed ERIs in 0.370759 seconds
|
|
Scaling integrals by 1.0000000000000000
|
|
|
|
Total CPU time for reading integrals = 0.039 seconds
|
|
|
|
|
|
************************************************
|
|
| Restricted Hartree-Fock calculation |
|
|
************************************************
|
|
|
|
|
|
----------------------------------------------------
|
|
| RHF calculation |
|
|
----------------------------------------------------
|
|
| # | HF energy | Conv | HL Gap |
|
|
----------------------------------------------------
|
|
| 1 | -92.9023687019 | 0.751668 | 0.092337 |
|
|
| 2 | -113.5375776319 | 0.632986 | 0.372557 |
|
|
| 3 | -109.8782984201 | 0.145746 | 0.797569 |
|
|
| 4 | -108.9939130391 | 0.016308 | 0.781968 |
|
|
| 5 | -108.9241494992 | 0.005439 | 0.779760 |
|
|
| 6 | -108.9576836562 | 0.000887 | 0.780725 |
|
|
| 7 | -108.9547815621 | 0.000082 | 0.780709 |
|
|
| 8 | -108.9542669148 | 0.000012 | 0.780703 |
|
|
| 9 | -108.9542870831 | 0.000001 | 0.780703 |
|
|
| 10 | -108.9542868224 | 0.000000 | 0.780703 |
|
|
----------------------------------------------------
|
|
|
|
-----------------------------------------
|
|
Summary
|
|
-----------------------------------------
|
|
One-electron energy = -194.1005645596
|
|
Kinetic energy = 108.6366323055
|
|
Potential energy = -302.7371968651
|
|
-----------------------------------------
|
|
Two-electron energy = 61.5905405556
|
|
Coulomb energy = 74.6904696594
|
|
Exchange energy = -13.0999291037
|
|
-----------------------------------------
|
|
Electronic energy = -132.5100240039
|
|
Nuclear repulsion = 23.5557371815
|
|
Hartree-Fock energy = -108.9542868224
|
|
-----------------------------------------
|
|
HF HOMO energy (eV) = -16.522192
|
|
HF LUMO energy (eV) = 4.721827
|
|
HF HOMO-LUMO gap (eV) = 21.244019
|
|
-----------------------------------------
|
|
|
|
---------------------------------------
|
|
MO coefficients
|
|
---------------------------------------
|
|
1 2 3 4 5
|
|
1 0.70707804 -0.70783246 -0.00841069 -0.00257335 0.01194991
|
|
2 0.00291526 -0.00352259 0.66149843 -0.65339182 -0.19775491
|
|
3 -0.00014386 0.00181528 0.18930499 -0.43593105 -0.34111100
|
|
4 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
5 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
6 0.00214555 -0.00310059 0.31990467 0.31933405 0.66944746
|
|
7 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
8 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
9 -0.00044019 0.00051728 0.03578907 0.10943578 0.21229529
|
|
10 -0.00139982 0.00122397 -0.01036163 -0.00397856 -0.00533091
|
|
11 0.00000000 0.00000000 -0.00000000 -0.00000000 -0.00000000
|
|
12 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
13 -0.00139982 0.00122397 -0.01036163 -0.00397856 -0.00533090
|
|
14 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
15 -0.00073272 -0.00043220 0.03194192 0.01698019 0.03128664
|
|
16 0.70707804 0.70783246 -0.00841069 0.00257335 0.01194991
|
|
17 0.00291526 0.00352259 0.66149843 0.65339182 -0.19775491
|
|
18 -0.00014386 -0.00181528 0.18930499 0.43593105 -0.34111100
|
|
19 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
20 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
21 -0.00214555 -0.00310059 -0.31990467 0.31933405 -0.66944746
|
|
22 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
23 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
24 0.00044019 0.00051728 -0.03578907 0.10943578 -0.21229529
|
|
25 -0.00139982 -0.00122397 -0.01036163 0.00397856 -0.00533091
|
|
26 0.00000000 0.00000000 -0.00000000 0.00000000 -0.00000000
|
|
27 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
28 -0.00139982 -0.00122397 -0.01036163 0.00397856 -0.00533090
|
|
29 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
30 -0.00073272 0.00043220 0.03194192 -0.01698019 0.03128664
|
|
6 7 8 9 10
|
|
1 0.00000000 0.00000000 0.00000000 0.00000000 0.01923584
|
|
2 0.00000000 0.00000000 0.00000000 0.00000000 -0.35523935
|
|
3 0.00000000 0.00000000 0.00000000 0.00000000 -3.76494803
|
|
4 -0.54190098 -0.31953812 0.54426144 -0.32093332 0.00000000
|
|
5 -0.31953812 0.54190097 0.32093332 0.54426144 0.00000000
|
|
6 0.00000000 0.00000000 0.00000000 0.00000000 -0.09608215
|
|
7 -0.22182143 -0.13079955 0.58110778 -0.34266041 0.00000000
|
|
8 -0.13079955 0.22182143 0.34266041 0.58110778 0.00000000
|
|
9 0.00000000 0.00000000 0.00000000 0.00000000 -2.57362377
|
|
10 0.00000000 0.00000000 0.00000000 0.00000000 0.00709460
|
|
11 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
12 -0.04082805 -0.02407473 -0.01126601 0.00664320 0.00000000
|
|
13 0.00000000 0.00000000 0.00000000 0.00000000 0.00709460
|
|
14 -0.02407473 0.04082805 -0.00664320 -0.01126601 0.00000000
|
|
15 0.00000000 0.00000000 0.00000000 0.00000000 -0.08057031
|
|
16 0.00000000 0.00000000 0.00000000 0.00000000 -0.01923584
|
|
17 0.00000000 0.00000000 0.00000000 0.00000000 0.35523935
|
|
18 0.00000000 0.00000000 0.00000000 0.00000000 3.76494803
|
|
19 -0.54190098 -0.31953812 -0.54426144 0.32093332 0.00000000
|
|
20 -0.31953812 0.54190097 -0.32093332 -0.54426144 0.00000000
|
|
21 0.00000000 0.00000000 0.00000000 0.00000000 -0.09608215
|
|
22 -0.22182143 -0.13079955 -0.58110778 0.34266041 0.00000000
|
|
23 -0.13079955 0.22182143 -0.34266041 -0.58110778 0.00000000
|
|
24 0.00000000 0.00000000 0.00000000 0.00000000 -2.57362377
|
|
25 0.00000000 0.00000000 0.00000000 0.00000000 -0.00709460
|
|
26 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
27 0.04082805 0.02407473 -0.01126601 0.00664320 0.00000000
|
|
28 0.00000000 0.00000000 0.00000000 0.00000000 -0.00709460
|
|
29 0.02407473 -0.04082805 -0.00664320 -0.01126601 0.00000000
|
|
30 0.00000000 0.00000000 0.00000000 0.00000000 0.08057031
|
|
11 12 13 14 15
|
|
1 -0.28566531 0.00000000 0.00000000 0.31500449 0.00000000
|
|
2 -1.09754018 0.00000000 0.00000000 1.38047691 0.00000000
|
|
3 0.47151176 0.00000000 0.00000000 -1.06255116 0.00000000
|
|
4 0.00000000 -0.81752972 0.48206100 0.00000000 -0.93095063
|
|
5 0.00000000 -0.48206100 -0.81752972 0.00000000 -0.54894073
|
|
6 -0.48767162 0.00000000 0.00000000 -0.61885137 0.00000000
|
|
7 0.00000000 0.53409614 -0.31493279 0.00000000 0.99527022
|
|
8 0.00000000 0.31493279 0.53409614 0.00000000 0.58686717
|
|
9 0.83409007 0.00000000 0.00000000 0.48018006 0.00000000
|
|
10 -0.07539252 0.00000000 0.00000000 0.16667999 0.00000000
|
|
11 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
12 0.00000000 -0.08907732 0.05252494 0.00000000 0.05820003
|
|
13 -0.07539252 0.00000000 0.00000000 0.16667998 0.00000000
|
|
14 0.00000000 -0.05252494 -0.08907732 0.00000000 0.03431800
|
|
15 -0.18349916 0.00000000 0.00000000 0.17270357 0.00000000
|
|
16 -0.28566531 0.00000000 0.00000000 0.31500449 0.00000000
|
|
17 -1.09754018 0.00000000 0.00000000 1.38047691 0.00000000
|
|
18 0.47151176 0.00000000 0.00000000 -1.06255116 0.00000000
|
|
19 0.00000000 -0.81752972 0.48206100 0.00000000 0.93095063
|
|
20 0.00000000 -0.48206100 -0.81752972 0.00000000 0.54894073
|
|
21 0.48767162 0.00000000 0.00000000 0.61885137 0.00000000
|
|
22 0.00000000 0.53409614 -0.31493279 0.00000000 -0.99527022
|
|
23 0.00000000 0.31493279 0.53409614 0.00000000 -0.58686717
|
|
24 -0.83409007 0.00000000 0.00000000 -0.48018006 0.00000000
|
|
25 -0.07539252 0.00000000 0.00000000 0.16667999 0.00000000
|
|
26 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
27 0.00000000 0.08907732 -0.05252494 0.00000000 0.05820003
|
|
28 -0.07539252 0.00000000 0.00000000 0.16667998 0.00000000
|
|
29 0.00000000 0.05252494 0.08907732 0.00000000 0.03431800
|
|
30 -0.18349916 0.00000000 0.00000000 0.17270357 0.00000000
|
|
16 17 18 19 20
|
|
1 0.00000000 -0.23192981 -0.66256502 -0.00000000 0.00000000
|
|
2 0.00000000 -0.64087885 -2.70680406 -0.00000000 0.00000000
|
|
3 0.00000000 1.73645820 6.59929609 0.00000000 -0.00000000
|
|
4 0.54894073 0.00000000 0.00000000 0.00000000 0.00000000
|
|
5 -0.93095063 0.00000000 0.00000000 0.00000000 0.00000000
|
|
6 0.00000000 0.99914185 -0.42170596 0.00000000 -0.00000000
|
|
7 -0.58686717 0.00000000 0.00000000 0.00000000 0.00000000
|
|
8 0.99527022 0.00000000 0.00000000 0.00000000 0.00000000
|
|
9 0.00000000 0.23876574 2.92844761 -0.00000000 0.00000000
|
|
10 0.00000000 -0.02023846 -0.27461449 0.00299460 -0.56595225
|
|
11 0.00000000 -0.00000000 0.00000000 0.65350537 0.00345787
|
|
12 -0.03431800 0.00000000 0.00000000 0.00000000 0.00000000
|
|
13 0.00000000 -0.02023846 -0.27461449 -0.00299460 0.56595225
|
|
14 0.05820003 0.00000000 0.00000000 0.00000000 0.00000000
|
|
15 0.00000000 -0.37292891 0.02144186 -0.00000000 0.00000000
|
|
16 0.00000000 0.23192981 0.66256502 -0.00000000 0.00000000
|
|
17 0.00000000 0.64087885 2.70680406 -0.00000000 0.00000000
|
|
18 0.00000000 -1.73645820 -6.59929609 0.00000000 -0.00000000
|
|
19 -0.54894073 0.00000000 0.00000000 0.00000000 0.00000000
|
|
20 0.93095063 0.00000000 0.00000000 0.00000000 0.00000000
|
|
21 0.00000000 0.99914185 -0.42170596 -0.00000000 0.00000000
|
|
22 0.58686717 0.00000000 0.00000000 0.00000000 0.00000000
|
|
23 -0.99527022 0.00000000 0.00000000 0.00000000 0.00000000
|
|
24 0.00000000 0.23876574 2.92844761 0.00000000 -0.00000000
|
|
25 0.00000000 0.02023846 0.27461449 0.00299460 -0.56595225
|
|
26 0.00000000 0.00000000 0.00000000 0.65350537 0.00345787
|
|
27 -0.03431800 0.00000000 0.00000000 0.00000000 0.00000000
|
|
28 0.00000000 0.02023846 0.27461449 -0.00299460 0.56595225
|
|
29 0.05820003 0.00000000 0.00000000 0.00000000 0.00000000
|
|
30 0.00000000 0.37292891 -0.02144186 -0.00000000 0.00000000
|
|
21 22 23 24 25
|
|
1 0.00000000 0.00000000 0.00000000 0.00000000 -0.29232950
|
|
2 0.00000000 0.00000000 0.00000000 0.00000000 -0.72408264
|
|
3 0.00000000 0.00000000 -0.00000000 -0.00000000 0.54209863
|
|
4 0.21585416 0.36606382 0.00000000 0.00000000 0.00000000
|
|
5 -0.36606383 0.21585416 0.00000000 0.00000000 0.00000000
|
|
6 0.00000000 0.00000000 -0.00000000 -0.00000000 -0.51476667
|
|
7 -0.03473362 -0.05890423 0.00000000 0.00000000 0.00000000
|
|
8 0.05890423 -0.03473362 0.00000000 0.00000000 0.00000000
|
|
9 0.00000000 0.00000000 0.00000000 0.00000000 0.55499870
|
|
10 0.00000000 0.00000000 -0.00033974 -0.67246481 -0.66089162
|
|
11 0.00000000 0.00000000 -0.77649548 0.00039230 0.00000000
|
|
12 -0.30240614 -0.51284603 0.00000000 0.00000000 0.00000000
|
|
13 0.00000000 0.00000000 0.00033974 0.67246481 -0.66089162
|
|
14 0.51284603 -0.30240614 0.00000000 0.00000000 0.00000000
|
|
15 0.00000000 0.00000000 0.00000000 0.00000000 0.56476632
|
|
16 0.00000000 0.00000000 -0.00000000 0.00000000 -0.29232950
|
|
17 0.00000000 0.00000000 -0.00000000 -0.00000000 -0.72408264
|
|
18 0.00000000 0.00000000 0.00000000 0.00000000 0.54209863
|
|
19 0.21585416 0.36606382 0.00000000 0.00000000 0.00000000
|
|
20 -0.36606383 0.21585416 0.00000000 0.00000000 0.00000000
|
|
21 0.00000000 0.00000000 -0.00000000 -0.00000000 0.51476667
|
|
22 -0.03473362 -0.05890423 0.00000000 0.00000000 0.00000000
|
|
23 0.05890423 -0.03473362 0.00000000 0.00000000 0.00000000
|
|
24 0.00000000 0.00000000 0.00000000 0.00000000 -0.55499870
|
|
25 0.00000000 0.00000000 0.00033974 0.67246481 -0.66089162
|
|
26 0.00000000 0.00000000 0.77649548 -0.00039230 0.00000000
|
|
27 0.30240614 0.51284603 0.00000000 0.00000000 0.00000000
|
|
28 0.00000000 0.00000000 -0.00033974 -0.67246481 -0.66089162
|
|
29 -0.51284603 0.30240614 0.00000000 0.00000000 0.00000000
|
|
30 0.00000000 0.00000000 -0.00000000 -0.00000000 0.56476632
|
|
26 27 28 29 30
|
|
1 0.00000000 0.00000000 0.18039697 -0.33324342 0.12376861
|
|
2 0.00000000 0.00000000 0.79728793 -2.55988606 -1.06703607
|
|
3 0.00000000 0.00000000 2.86862874 -0.83568099 -4.00164285
|
|
4 -0.17911893 -0.30377574 0.00000000 0.00000000 0.00000000
|
|
5 0.30377574 -0.17911893 0.00000000 0.00000000 0.00000000
|
|
6 0.00000000 0.00000000 1.64415893 -0.19800783 0.58741856
|
|
7 -0.23458913 -0.39785013 0.00000000 0.00000000 0.00000000
|
|
8 0.39785013 -0.23458913 0.00000000 0.00000000 0.00000000
|
|
9 0.00000000 0.00000000 1.53516229 0.04688684 -1.24259112
|
|
10 0.00000000 0.00000000 -0.48533199 0.82415548 1.11774234
|
|
11 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
12 -0.55888992 -0.94784625 0.00000000 0.00000000 0.00000000
|
|
13 0.00000000 0.00000000 -0.48533199 0.82415548 1.11774234
|
|
14 0.94784625 -0.55888992 0.00000000 0.00000000 0.00000000
|
|
15 0.00000000 0.00000000 1.33599550 1.08886792 1.21077588
|
|
16 0.00000000 0.00000000 -0.18039697 -0.33324342 -0.12376861
|
|
17 0.00000000 0.00000000 -0.79728793 -2.55988606 1.06703607
|
|
18 0.00000000 0.00000000 -2.86862874 -0.83568099 4.00164285
|
|
19 0.17911893 0.30377574 0.00000000 0.00000000 0.00000000
|
|
20 -0.30377574 0.17911893 0.00000000 0.00000000 0.00000000
|
|
21 0.00000000 0.00000000 1.64415893 0.19800783 0.58741856
|
|
22 0.23458913 0.39785013 0.00000000 0.00000000 0.00000000
|
|
23 -0.39785013 0.23458913 0.00000000 0.00000000 0.00000000
|
|
24 0.00000000 0.00000000 1.53516229 -0.04688684 -1.24259112
|
|
25 0.00000000 0.00000000 0.48533199 0.82415548 -1.11774234
|
|
26 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
27 -0.55888992 -0.94784625 0.00000000 0.00000000 0.00000000
|
|
28 0.00000000 0.00000000 0.48533199 0.82415548 -1.11774234
|
|
29 0.94784625 -0.55888992 0.00000000 0.00000000 0.00000000
|
|
30 0.00000000 0.00000000 -1.33599550 1.08886792 -1.21077588
|
|
|
|
---------------------------------------
|
|
MO energies
|
|
---------------------------------------
|
|
1
|
|
1 -15.68864992
|
|
2 -15.68528219
|
|
3 -1.46925264
|
|
4 -0.77563124
|
|
5 -0.62656726
|
|
6 -0.60717937
|
|
7 -0.60717937
|
|
8 0.17352394
|
|
9 0.17352394
|
|
10 0.59202179
|
|
11 0.80495810
|
|
12 0.87268478
|
|
13 0.87268478
|
|
14 0.88131871
|
|
15 1.04987849
|
|
16 1.04987849
|
|
17 1.10180649
|
|
18 1.57653120
|
|
19 1.75814979
|
|
20 1.75814979
|
|
21 1.87841174
|
|
22 1.87841174
|
|
23 2.29649099
|
|
24 2.29649099
|
|
25 2.79256976
|
|
26 2.99248065
|
|
27 2.99248065
|
|
28 3.26575127
|
|
29 3.86381516
|
|
30 4.19893471
|
|
|
|
Total CPU time for RHF = 0.012 seconds
|
|
|
|
|
|
AO to MO transformation... Please be patient
|
|
|
|
Total CPU time for AO to MO transformation = 0.067 seconds
|
|
|
|
|
|
************************************************
|
|
| One-shot G0W0 calculation |
|
|
************************************************
|
|
|
|
|
|
|
|
|
|
|
|
*** Quasiparticle energies obtained by linearization ***
|
|
|
|
|
|
-------------------------------------------------------------
|
|
| RPA@G0W0 calculation: singlet manifold |
|
|
-------------------------------------------------------------
|
|
| State | Excitation energy (au) | Excitation energy (eV) |
|
|
-------------------------------------------------------------
|
|
| 1 | 0.780703 | 21.244019 |
|
|
| 2 | 0.829354 | 22.567864 |
|
|
| 3 | 0.829354 | 22.567864 |
|
|
| 4 | 0.856859 | 23.316325 |
|
|
| 5 | 0.856859 | 23.316325 |
|
|
| 6 | 1.050880 | 28.595888 |
|
|
| 7 | 1.050880 | 28.595888 |
|
|
| 8 | 1.053823 | 28.675997 |
|
|
| 9 | 1.220176 | 33.202684 |
|
|
| 10 | 1.220176 | 33.202684 |
|
|
| 11 | 1.260993 | 34.313369 |
|
|
| 12 | 1.395525 | 37.974173 |
|
|
| 13 | 1.455150 | 39.596653 |
|
|
| 14 | 1.455150 | 39.596653 |
|
|
| 15 | 1.477753 | 40.211720 |
|
|
| 16 | 1.479864 | 40.269155 |
|
|
| 17 | 1.499637 | 40.807203 |
|
|
| 18 | 1.499637 | 40.807203 |
|
|
| 19 | 1.512066 | 41.145399 |
|
|
| 20 | 1.512066 | 41.145399 |
|
|
| 21 | 1.533032 | 41.715923 |
|
|
| 22 | 1.533032 | 41.715923 |
|
|
| 23 | 1.540971 | 41.931959 |
|
|
| 24 | 1.603637 | 43.637179 |
|
|
| 25 | 1.657058 | 45.090841 |
|
|
| 26 | 1.657968 | 45.115606 |
|
|
| 27 | 1.657968 | 45.115606 |
|
|
| 28 | 1.676997 | 45.633421 |
|
|
| 29 | 1.676997 | 45.633421 |
|
|
| 30 | 1.680402 | 45.726066 |
|
|
| 31 | 1.686442 | 45.890432 |
|
|
| 32 | 1.686442 | 45.890432 |
|
|
-------------------------------------------------------------
|
|
|
|
-------------------------------------------------------------------------------
|
|
One-shot G0W0 calculation
|
|
-------------------------------------------------------------------------------
|
|
| # | e_HF (eV) | Sigma_c (eV) | Z | e_QP (eV) |
|
|
-------------------------------------------------------------------------------
|
|
| 1 | -426.909909 | 12.088230 | 0.841496 | -416.737712 |
|
|
| 2 | -426.818268 | 12.065369 | 0.842134 | -416.657612 |
|
|
| 3 | -39.980401 | 4.625240 | 0.751478 | -36.504633 |
|
|
| 4 | -21.106001 | 1.741852 | 0.920991 | -19.501771 |
|
|
| 5 | -17.049763 | 1.230381 | 0.939935 | -15.893285 |
|
|
| 6 | -16.522192 | -0.202233 | 0.953551 | -16.715032 |
|
|
| 7 | -16.522192 | -0.202233 | 0.953551 | -16.715032 |
|
|
| 8 | 4.721827 | -0.752946 | 0.960595 | 3.998550 |
|
|
| 9 | 4.721827 | -0.752946 | 0.960595 | 3.998550 |
|
|
| 10 | 16.109733 | -0.780709 | 0.978755 | 15.345610 |
|
|
| 11 | 21.904026 | -0.695009 | 0.981060 | 21.222181 |
|
|
| 12 | 23.746962 | -1.675293 | 0.957995 | 22.142041 |
|
|
| 13 | 23.746962 | -1.675293 | 0.957995 | 22.142041 |
|
|
| 14 | 23.981904 | -1.514886 | 0.955014 | 22.535166 |
|
|
| 15 | 28.568649 | -2.521295 | 0.927998 | 26.228893 |
|
|
| 16 | 28.568649 | -2.521295 | 0.927998 | 26.228893 |
|
|
| 17 | 29.981682 | -2.464786 | 0.892186 | 27.782634 |
|
|
| 18 | 42.899599 | -2.738701 | 0.817905 | 40.659601 |
|
|
| 19 | 47.841693 | -2.197941 | 0.823329 | 46.032064 |
|
|
| 20 | 47.841693 | -2.197941 | 0.823329 | 46.032064 |
|
|
| 21 | 51.114187 | -2.318611 | 0.482881 | 49.994574 |
|
|
| 22 | 51.114187 | -2.318611 | 0.482881 | 49.994574 |
|
|
| 23 | 62.490703 | -3.703309 | 0.808085 | 59.498114 |
|
|
| 24 | 62.490703 | -3.703309 | 0.808085 | 59.498114 |
|
|
| 25 | 75.989694 | -3.929923 | 0.146535 | 75.413823 |
|
|
| 26 | 81.429546 | 4.672079 | 0.163248 | 82.192254 |
|
|
| 27 | 81.429546 | 4.672078 | 0.163248 | 82.192254 |
|
|
| 28 | 88.865618 | -4.139694 | 0.300321 | 87.622383 |
|
|
| 29 | 105.139766 | 1.523578 | 0.197558 | 105.440761 |
|
|
| 30 | 114.258833 | -1.719390 | 0.693266 | 113.066839 |
|
|
-------------------------------------------------------------------------------
|
|
G0W0 HOMO energy (eV): -16.715032
|
|
G0W0 LUMO energy (eV): 3.998550
|
|
G0W0 HOMO-LUMO gap (eV): 20.713582
|
|
-------------------------------------------------------------------------------
|
|
|
|
|
|
-------------------------------------------------------------------------------
|
|
Tr@RPA@G0W0 correlation energy (singlet) = -0.3415408493
|
|
Tr@RPA@G0W0 correlation energy (triplet) = 0.0000000000
|
|
Tr@RPA@G0W0 correlation energy = -0.3415408493
|
|
Tr@RPA@G0W0 total energy = -109.2958276717
|
|
-------------------------------------------------------------------------------
|
|
|
|
|
|
-------------------------------------------------------------
|
|
| BSE calculation: singlet manifold |
|
|
-------------------------------------------------------------
|
|
| State | Excitation energy (au) | Excitation energy (eV) |
|
|
-------------------------------------------------------------
|
|
| 1 | 0.356551 | 9.702248 |
|
|
| 2 | 0.363903 | 9.902314 |
|
|
| 3 | 0.363903 | 9.902314 |
|
|
| 4 | 0.380974 | 10.366825 |
|
|
| 5 | 0.380974 | 10.366825 |
|
|
| 6 | 0.551255 | 15.000400 |
|
|
| 7 | 0.551255 | 15.000400 |
|
|
| 8 | 0.575955 | 15.672547 |
|
|
| 9 | 0.840745 | 22.877840 |
|
|
| 10 | 0.867993 | 23.619291 |
|
|
| 11 | 0.867993 | 23.619291 |
|
|
| 12 | 0.975362 | 26.540952 |
|
|
| 13 | 1.027254 | 27.952993 |
|
|
| 14 | 1.032271 | 28.089511 |
|
|
| 15 | 1.032271 | 28.089511 |
|
|
| 16 | 1.047879 | 28.514247 |
|
|
| 17 | 1.047879 | 28.514247 |
|
|
| 18 | 1.052417 | 28.637721 |
|
|
| 19 | 1.056235 | 28.741625 |
|
|
| 20 | 1.056235 | 28.741625 |
|
|
| 21 | 1.090049 | 29.661742 |
|
|
| 22 | 1.090673 | 29.678731 |
|
|
| 23 | 1.090673 | 29.678732 |
|
|
| 24 | 1.107044 | 30.124212 |
|
|
| 25 | 1.107044 | 30.124212 |
|
|
| 26 | 1.149541 | 31.280610 |
|
|
| 27 | 1.161798 | 31.614143 |
|
|
| 28 | 1.161798 | 31.614143 |
|
|
| 29 | 1.204631 | 32.779683 |
|
|
| 30 | 1.204631 | 32.779683 |
|
|
| 31 | 1.209388 | 32.909131 |
|
|
| 32 | 1.211874 | 32.976783 |
|
|
-------------------------------------------------------------
|
|
|
|
|
|
--------------------------------
|
|
Excitation n. 1: 9.702248 eV
|
|
--------------------------------
|
|
6 -> 9 = -0.498621
|
|
7 -> 8 = -0.498621
|
|
|
|
--------------------------------
|
|
Excitation n. 2: 9.902314 eV
|
|
--------------------------------
|
|
5 -> 8 = 0.704354
|
|
|
|
--------------------------------
|
|
Excitation n. 3: 9.902314 eV
|
|
--------------------------------
|
|
5 -> 9 = 0.704354
|
|
|
|
--------------------------------
|
|
Excitation n. 4: 10.366825 eV
|
|
--------------------------------
|
|
6 -> 8 = -0.461600
|
|
6 -> 9 = -0.189201
|
|
7 -> 8 = 0.189201
|
|
7 -> 9 = -0.461600
|
|
|
|
--------------------------------
|
|
Excitation n. 5: 10.366825 eV
|
|
--------------------------------
|
|
6 -> 8 = 0.189201
|
|
6 -> 9 = -0.461600
|
|
7 -> 8 = 0.461600
|
|
7 -> 9 = 0.189201
|
|
|
|
--------------------------------
|
|
Excitation n. 6: 15.000400 eV
|
|
--------------------------------
|
|
4 -> 8 = -0.706179
|
|
|
|
--------------------------------
|
|
Excitation n. 7: 15.000400 eV
|
|
--------------------------------
|
|
4 -> 9 = -0.706179
|
|
|
|
--------------------------------
|
|
Excitation n. 8: 15.672547 eV
|
|
--------------------------------
|
|
5 -> 17 = 0.108913
|
|
6 -> 8 = 0.502272
|
|
7 -> 9 = -0.502272
|
|
6 <- 8 = -0.110890
|
|
7 <- 9 = 0.110890
|
|
|
|
--------------------------------
|
|
Excitation n. 9: 22.877840 eV
|
|
--------------------------------
|
|
5 -> 10 = -0.701277
|
|
|
|
--------------------------------
|
|
Excitation n. 10: 23.619291 eV
|
|
--------------------------------
|
|
7 -> 10 = -0.702058
|
|
|
|
---------------------------------------------------------------------------------------------------
|
|
First-order dynamical correction to static Bethe-Salpeter excitation energies
|
|
---------------------------------------------------------------------------------------------------
|
|
BSE neutral excitation must be lower than the GW gap = 20.713582 eV
|
|
---------------------------------------------------------------------------------------------------
|
|
# Static (eV) Dynamic (eV) Correction (eV) Renorm. (eV)
|
|
---------------------------------------------------------------------------------------------------
|
|
1 9.702248 9.363709 -0.338538 1.024827
|
|
2 9.902314 9.593991 -0.308323 1.033687
|
|
3 9.902314 9.593991 -0.308323 1.033687
|
|
4 10.366825 10.058850 -0.307975 1.019543
|
|
5 10.366825 10.058850 -0.307975 1.019543
|
|
6 15.000400 14.788712 -0.211687 1.051743
|
|
7 15.000400 14.788712 -0.211687 1.051743
|
|
8 15.672547 15.555885 -0.116662 1.028009
|
|
9 22.877840 22.671425 -0.206415 1.069162
|
|
10 23.619291 23.521445 -0.097846 0.994040
|
|
---------------------------------------------------------------------------------------------------
|
|
|
|
|
|
-------------------------------------------------------------
|
|
| BSE calculation: triplet manifold |
|
|
-------------------------------------------------------------
|
|
| State | Excitation energy (au) | Excitation energy (eV) |
|
|
-------------------------------------------------------------
|
|
| 1 | 0.271618 | 7.391090 |
|
|
| 2 | 0.296571 | 8.070096 |
|
|
| 3 | 0.296571 | 8.070096 |
|
|
| 4 | 0.314610 | 8.560968 |
|
|
| 5 | 0.314610 | 8.560968 |
|
|
| 6 | 0.356551 | 9.702248 |
|
|
| 7 | 0.424452 | 11.549931 |
|
|
| 8 | 0.424452 | 11.549931 |
|
|
| 9 | 0.780147 | 21.228878 |
|
|
| 10 | 0.828058 | 22.532610 |
|
|
| 11 | 0.828058 | 22.532610 |
|
|
| 12 | 0.889673 | 24.209246 |
|
|
| 13 | 0.974822 | 26.526247 |
|
|
| 14 | 0.987445 | 26.869737 |
|
|
| 15 | 0.987445 | 26.869737 |
|
|
| 16 | 1.002829 | 27.288371 |
|
|
| 17 | 1.007803 | 27.423711 |
|
|
| 18 | 1.007803 | 27.423711 |
|
|
| 19 | 1.021855 | 27.806082 |
|
|
| 20 | 1.021855 | 27.806082 |
|
|
| 21 | 1.022359 | 27.819817 |
|
|
| 22 | 1.022359 | 27.819817 |
|
|
| 23 | 1.036149 | 28.195050 |
|
|
| 24 | 1.052417 | 28.637721 |
|
|
| 25 | 1.061539 | 28.885936 |
|
|
| 26 | 1.087258 | 29.585810 |
|
|
| 27 | 1.087258 | 29.585810 |
|
|
| 28 | 1.112203 | 30.264581 |
|
|
| 29 | 1.112203 | 30.264581 |
|
|
| 30 | 1.131771 | 30.797046 |
|
|
| 31 | 1.167755 | 31.776219 |
|
|
| 32 | 1.184526 | 32.232585 |
|
|
-------------------------------------------------------------
|
|
|
|
|
|
--------------------------------
|
|
Excitation n. 1: 7.391090 eV
|
|
--------------------------------
|
|
6 -> 8 = -0.501505
|
|
7 -> 9 = 0.501505
|
|
|
|
--------------------------------
|
|
Excitation n. 2: 8.070096 eV
|
|
--------------------------------
|
|
5 -> 8 = -0.705010
|
|
|
|
--------------------------------
|
|
Excitation n. 3: 8.070096 eV
|
|
--------------------------------
|
|
5 -> 9 = 0.705010
|
|
|
|
--------------------------------
|
|
Excitation n. 4: 8.560968 eV
|
|
--------------------------------
|
|
6 -> 8 = 0.487805
|
|
6 -> 9 = -0.106914
|
|
7 -> 8 = 0.106914
|
|
7 -> 9 = 0.487805
|
|
|
|
--------------------------------
|
|
Excitation n. 5: 8.560968 eV
|
|
--------------------------------
|
|
6 -> 8 = -0.106914
|
|
6 -> 9 = -0.487805
|
|
7 -> 8 = 0.487805
|
|
7 -> 9 = -0.106914
|
|
|
|
--------------------------------
|
|
Excitation n. 6: 9.702248 eV
|
|
--------------------------------
|
|
6 -> 9 = 0.498621
|
|
7 -> 8 = 0.498621
|
|
|
|
--------------------------------
|
|
Excitation n. 7: 11.549931 eV
|
|
--------------------------------
|
|
4 -> 8 = -0.705031
|
|
|
|
--------------------------------
|
|
Excitation n. 8: 11.549931 eV
|
|
--------------------------------
|
|
4 -> 9 = -0.705031
|
|
|
|
--------------------------------
|
|
Excitation n. 9: 21.228878 eV
|
|
--------------------------------
|
|
4 -> 11 = 0.073107
|
|
4 -> 14 = 0.090851
|
|
5 -> 10 = -0.694269
|
|
|
|
--------------------------------
|
|
Excitation n. 10: 22.532610 eV
|
|
--------------------------------
|
|
3 -> 9 = 0.110162
|
|
7 -> 10 = -0.687100
|
|
7 -> 17 = 0.103955
|
|
|
|
---------------------------------------------------------------------------------------------------
|
|
First-order dynamical correction to static Bethe-Salpeter excitation energies
|
|
---------------------------------------------------------------------------------------------------
|
|
BSE neutral excitation must be lower than the GW gap = 20.713582 eV
|
|
---------------------------------------------------------------------------------------------------
|
|
# Static (eV) Dynamic (eV) Correction (eV) Renorm. (eV)
|
|
---------------------------------------------------------------------------------------------------
|
|
1 7.391090 6.758712 -0.632377 1.179954
|
|
2 8.070096 7.626239 -0.443858 1.035901
|
|
3 8.070096 7.626239 -0.443858 1.035901
|
|
4 8.560968 8.099885 -0.461083 1.175659
|
|
5 8.560968 8.099885 -0.461083 1.175659
|
|
6 9.702248 9.363709 -0.338538 1.024827
|
|
7 11.549931 11.085576 -0.464355 1.041768
|
|
8 11.549931 11.085576 -0.464355 1.041768
|
|
9 21.228878 20.953352 -0.275526 1.020424
|
|
10 22.532610 22.344897 -0.187713 0.882112
|
|
---------------------------------------------------------------------------------------------------
|
|
|
|
|
|
-------------------------------------------------------------------------------
|
|
Tr@BSE@G0W0 correlation energy (singlet) = -0.3041998280
|
|
Tr@BSE@G0W0 correlation energy (triplet) = -0.0613641004
|
|
Tr@BSE@G0W0 correlation energy = -0.3655639285
|
|
Tr@BSE@G0W0 total energy = -109.3198507509
|
|
-------------------------------------------------------------------------------
|
|
|
|
Total CPU time for G0W0 = 1.516 seconds
|
|
|
|
Total CPU time for QuAcK = 1.636 seconds
|
|
|