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BSEdyn/Data/glyoxal_aVDZ.out

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2020-06-10 13:25:04 +02:00
******************************************************************************************
* QuAcK QuAcK QuAcK *
* __ __ __ __ __ __ __ __ __ *
* <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ *
* ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / *
*|--------------------------------------------------------------------------------------|*
******************************************************************************************
----------------------
Number of atoms 6
----------------------
----------------------
Number of spin-up electron 15
Number of spin-down electron 15
Total number of electron 30
----------------------
----------------------
Number of core electron 0
Number of Rydberg electron 0
----------------------
------------------
Molecular geometry
------------------
Atom n. 1
Z = 6.0000000000
Atom coordinates: 1.2136028200 0.7584021500 0.0000000000
Atom n. 2
Z = 6.0000000000
Atom coordinates: -1.2136028200 -0.7584021500 0.0000000000
Atom n. 3
Z = 8.0000000000
Atom coordinates: 3.2558140800 -0.2645318600 0.0000000000
Atom n. 4
Z = 8.0000000000
Atom coordinates: -3.2558140800 0.2645318600 0.0000000000
Atom n. 5
Z = 1.0000000000
Atom coordinates: 0.9613527600 2.8188324300 0.0000000000
Atom n. 6
Z = 1.0000000000
Atom coordinates: -0.9613527600 -2.8188324300 0.0000000000
------------------
Nuclear repulsion energy = 101.9768111379
------------------
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
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. 3
number of shells 9
------------------
s-type shell with K = 8
Exponents Contraction
11720.0000000000 0.0007100000
1759.0000000000 0.0054700000
400.8000000000 0.0278370000
113.7000000000 0.1048000000
37.0300000000 0.2830620000
13.2700000000 0.4487190000
5.0250000000 0.2709520000
1.0130000000 0.0154580000
s-type shell with K = 8
Exponents Contraction
11720.0000000000 -0.0001600000
1759.0000000000 -0.0012630000
400.8000000000 -0.0062670000
113.7000000000 -0.0257160000
37.0300000000 -0.0709240000
13.2700000000 -0.1654110000
5.0250000000 -0.1169550000
1.0130000000 0.5573680000
s-type shell with K = 1
Exponents Contraction
0.3023000000 1.0000000000
s-type shell with K = 1
Exponents Contraction
0.0789600000 1.0000000000
p-type shell with K = 3
Exponents Contraction
17.7000000000 0.0430180000
3.8540000000 0.2289130000
1.0460000000 0.5087280000
p-type shell with K = 1
Exponents Contraction
0.2753000000 1.0000000000
p-type shell with K = 1
Exponents Contraction
0.0685600000 1.0000000000
d-type shell with K = 1
Exponents Contraction
1.1850000000 1.0000000000
d-type shell with K = 1
Exponents Contraction
0.3320000000 1.0000000000
------------------
Atom n. 4
number of shells 9
------------------
s-type shell with K = 8
Exponents Contraction
11720.0000000000 0.0007100000
1759.0000000000 0.0054700000
400.8000000000 0.0278370000
113.7000000000 0.1048000000
37.0300000000 0.2830620000
13.2700000000 0.4487190000
5.0250000000 0.2709520000
1.0130000000 0.0154580000
s-type shell with K = 8
Exponents Contraction
11720.0000000000 -0.0001600000
1759.0000000000 -0.0012630000
400.8000000000 -0.0062670000
113.7000000000 -0.0257160000
37.0300000000 -0.0709240000
13.2700000000 -0.1654110000
5.0250000000 -0.1169550000
1.0130000000 0.5573680000
s-type shell with K = 1
Exponents Contraction
0.3023000000 1.0000000000
s-type shell with K = 1
Exponents Contraction
0.0789600000 1.0000000000
p-type shell with K = 3
Exponents Contraction
17.7000000000 0.0430180000
3.8540000000 0.2289130000
1.0460000000 0.5087280000
p-type shell with K = 1
Exponents Contraction
0.2753000000 1.0000000000
p-type shell with K = 1
Exponents Contraction
0.0685600000 1.0000000000
d-type shell with K = 1
Exponents Contraction
1.1850000000 1.0000000000
d-type shell with K = 1
Exponents Contraction
0.3320000000 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
------------------
Number of shells 46
------------------
------------------
Number of basis functions 118
------------------
Nuclear Coordinates (Angstrom)
------------------------------
-----------------------------------------------------------------------
Center Atomic Element Coordinates (Angstroms)
Number X Y Z
-----------------------------------------------------------------------
1 6 C 0.642211 0.401329 0.000000
2 6 C -0.642211 -0.401329 0.000000
3 8 O 1.722903 -0.139984 0.000000
4 8 O -1.722903 0.139984 0.000000
5 1 H 0.508726 1.491662 0.000000
6 1 H -0.508726 -1.491662 0.000000
-----------------------------------------------------------------------
Nuclear repulsion :
101.976803752
Atomic Basis set
----------------
-----------------------------------------------------------------------
# Angular Coordinates (Bohr) Exponents Coefficients
Momentum X Y Z
-----------------------------------------------------------------------
1-4 S 1.2136 0.7584 0.0000 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 1.2136 0.7584 0.0000 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 1.2136 0.7584 0.0000 5.50000000e-01 1.00000000e+00
1.51000000e-01 1.00000000e+00
-----------------------------------------------------------------------
26-29 S -1.2136 -0.7584 0.0000 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
-----------------------------------------------------------------------
30-38 P -1.2136 -0.7584 0.0000 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
-----------------------------------------------------------------------
39-50 D -1.2136 -0.7584 0.0000 5.50000000e-01 1.00000000e+00
1.51000000e-01 1.00000000e+00
-----------------------------------------------------------------------
51-54 S 3.2558 -0.2645 0.0000 1.17200000e+04 7.10000000e-04
1.75900000e+03 5.47000000e-03
4.00800000e+02 2.78370000e-02
1.13700000e+02 1.04800000e-01
3.70300000e+01 2.83062000e-01
1.32700000e+01 4.48719000e-01
5.02500000e+00 2.70952000e-01
1.01300000e+00 1.54580000e-02
1.17200000e+04 -1.60000000e-04
1.75900000e+03 -1.26300000e-03
4.00800000e+02 -6.26700000e-03
1.13700000e+02 -2.57160000e-02
3.70300000e+01 -7.09240000e-02
1.32700000e+01 -1.65411000e-01
5.02500000e+00 -1.16955000e-01
1.01300000e+00 5.57368000e-01
3.02300000e-01 1.00000000e+00
7.89600000e-02 1.00000000e+00
-----------------------------------------------------------------------
55-63 P 3.2558 -0.2645 0.0000 1.77000000e+01 4.30180000e-02
3.85400000e+00 2.28913000e-01
1.04600000e+00 5.08728000e-01
2.75300000e-01 1.00000000e+00
6.85600000e-02 1.00000000e+00
-----------------------------------------------------------------------
64-75 D 3.2558 -0.2645 0.0000 1.18500000e+00 1.00000000e+00
3.32000000e-01 1.00000000e+00
-----------------------------------------------------------------------
76-79 S -3.2558 0.2645 0.0000 1.17200000e+04 7.10000000e-04
1.75900000e+03 5.47000000e-03
4.00800000e+02 2.78370000e-02
1.13700000e+02 1.04800000e-01
3.70300000e+01 2.83062000e-01
1.32700000e+01 4.48719000e-01
5.02500000e+00 2.70952000e-01
1.01300000e+00 1.54580000e-02
1.17200000e+04 -1.60000000e-04
1.75900000e+03 -1.26300000e-03
4.00800000e+02 -6.26700000e-03
1.13700000e+02 -2.57160000e-02
3.70300000e+01 -7.09240000e-02
1.32700000e+01 -1.65411000e-01
5.02500000e+00 -1.16955000e-01
1.01300000e+00 5.57368000e-01
3.02300000e-01 1.00000000e+00
7.89600000e-02 1.00000000e+00
-----------------------------------------------------------------------
80-88 P -3.2558 0.2645 0.0000 1.77000000e+01 4.30180000e-02
3.85400000e+00 2.28913000e-01
1.04600000e+00 5.08728000e-01
2.75300000e-01 1.00000000e+00
6.85600000e-02 1.00000000e+00
-----------------------------------------------------------------------
89-100D -3.2558 0.2645 0.0000 1.18500000e+00 1.00000000e+00
3.32000000e-01 1.00000000e+00
-----------------------------------------------------------------------
101-103S 0.9614 2.8188 0.0000 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
-----------------------------------------------------------------------
104-109P 0.9614 2.8188 0.0000 7.27000000e-01 1.00000000e+00
1.41000000e-01 1.00000000e+00
-----------------------------------------------------------------------
110-112S -0.9614 -2.8188 0.0000 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
-----------------------------------------------------------------------
113-118P -0.9614 -2.8188 0.0000 7.27000000e-01 1.00000000e+00
1.41000000e-01 1.00000000e+00
-----------------------------------------------------------------------
1065 significant shell pairs computed in 0.125886 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
79
82
85
88
94
100
101
102
103
106
109
110
111
112
115
Computed ERIs in 31.507797 seconds
Scaling integrals by 1.0000000000000000
Total CPU time for reading integrals = 17.360 seconds
************************************************
| Restricted Hartree-Fock calculation |
************************************************
----------------------------------------------------
| RHF calculation |
----------------------------------------------------
| # | HF energy | Conv | HL Gap |
----------------------------------------------------
| 1 | -156.5704076802 | 1.042371 | 0.016475 |
| 2 | -239.0029904325 | 1.534524 | 0.040513 |
| 3 | -220.0264879547 | 0.705733 | 0.052252 |
| 4 | -236.0485991250 | 0.731829 | 0.110211 |
| 5 | -228.7490106964 | 0.455446 | 0.293207 |
| 6 | -229.1241374990 | 0.210161 | 0.491711 |
| 7 | -227.1077897087 | 0.042243 | 0.478665 |
| 8 | -226.6898155184 | 0.007730 | 0.472028 |
| 9 | -226.6250883698 | 0.000838 | 0.474354 |
| 10 | -226.6262920484 | 0.000294 | 0.474467 |
| 11 | -226.6270115618 | 0.000113 | 0.474530 |
| 12 | -226.6268490706 | 0.000023 | 0.474544 |
| 13 | -226.6268027707 | 0.000007 | 0.474549 |
| 14 | -226.6268001732 | 0.000002 | 0.474551 |
| 15 | -226.6267910263 | 0.000001 | 0.474551 |
| 16 | -226.6267955051 | 0.000000 | 0.474551 |
| 17 | -226.6267942897 | 0.000000 | 0.474551 |
----------------------------------------------------
-----------------------------------------
Summary
-----------------------------------------
One-electron energy = -511.4994282548
Kinetic energy = 226.2689864300
Potential energy = -737.7684146848
-----------------------------------------
Two-electron energy = 182.8958228272
Coulomb energy = 210.3704007546
Exchange energy = -27.4745779274
-----------------------------------------
Electronic energy = -328.6036054276
Nuclear repulsion = 101.9768111379
Hartree-Fock energy = -226.6267942897
-----------------------------------------
HF HOMO energy (eV) = -12.032012
HF LUMO energy (eV) = 0.881184
HF HOMO-LUMO gap (eV) = 12.913195
-----------------------------------------
---------------------------------------
MO coefficients
---------------------------------------
1 2 3 4 5
1 0.00000586 -0.00005688 -0.70864768 0.70860482 0.01090979
2 -0.00005830 -0.00025565 -0.00892927 0.00823795 -0.34329898
3 -0.00090461 -0.00592492 0.00102154 -0.00226399 -0.04541108
4 -0.00176368 -0.00665834 -0.00004900 -0.00493978 0.02126592
5 -0.00022478 -0.00016047 -0.00043054 0.00097445 -0.14039958
6 0.00000277 0.00013887 0.00082789 -0.00047527 0.10110445
7 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
8 -0.00052982 0.00311752 -0.00075180 0.00033032 -0.01613367
9 0.00099276 0.00108357 -0.00019473 0.00016656 0.04025331
10 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
11 -0.00040846 0.00090591 0.00014849 0.00095429 0.00137661
12 0.00018444 0.00143599 -0.00045554 0.00066806 0.00112453
13 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
14 0.00059610 0.00022525 0.00067702 -0.00074757 -0.02717654
15 -0.00026219 -0.00026294 0.00015392 -0.00017185 0.01652117
16 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
17 -0.00003275 0.00013656 0.00110562 -0.00092926 0.01187854
18 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
19 0.00010182 0.00006312 0.00135515 -0.00138892 0.01389489
20 0.00062171 -0.00020174 -0.00125555 0.00103692 0.03292604
21 -0.00026576 -0.00123237 -0.00039477 0.00031494 -0.01660513
22 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
23 -0.00014841 -0.00001530 -0.00205450 0.00144037 0.02084682
24 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
25 0.00033364 0.00011676 -0.00149274 0.00168376 0.00917344
26 0.00000585 0.00005689 -0.70864767 -0.70860484 0.01090979
27 -0.00005832 0.00025565 -0.00892927 -0.00823795 -0.34329898
28 -0.00090499 0.00592487 0.00102154 0.00226399 -0.04541108
29 -0.00176411 0.00665823 -0.00004900 0.00493978 0.02126592
30 0.00022479 -0.00016045 0.00043054 0.00097445 0.14039958
31 -0.00000278 0.00013887 -0.00082789 -0.00047527 -0.10110445
32 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
33 0.00052962 0.00311755 0.00075180 0.00033032 0.01613367
34 -0.00099283 0.00108350 0.00019473 0.00016656 -0.04025331
35 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
36 0.00040840 0.00090593 -0.00014849 0.00095429 -0.00137661
37 -0.00018453 0.00143598 0.00045554 0.00066806 -0.00112453
38 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
39 0.00059611 -0.00022521 0.00067702 0.00074757 -0.02717654
40 -0.00026220 0.00026293 0.00015392 0.00017185 0.01652117
41 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
42 -0.00003274 -0.00013656 0.00110562 0.00092926 0.01187854
43 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
44 0.00010183 -0.00006311 0.00135515 0.00138892 0.01389489
45 0.00062170 0.00020178 -0.00125555 -0.00103692 0.03292604
46 -0.00026584 0.00123235 -0.00039477 -0.00031494 -0.01660513
47 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
48 -0.00014841 0.00001529 -0.00205450 -0.00144037 0.02084682
49 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
50 0.00033365 -0.00011674 -0.00149274 -0.00168376 0.00917344
51 -0.70871717 -0.70878306 0.00012385 -0.00009033 0.01158995
52 -0.00638248 -0.00645275 -0.00049176 0.00060895 -0.53847446
53 0.00626917 0.00570788 0.00060711 -0.00044809 -0.27395119
54 0.00265717 0.00273116 0.00195097 -0.00087302 -0.04336840
55 0.00154303 0.00149743 0.00059450 -0.00068328 0.12840327
56 -0.00073446 -0.00072383 -0.00034203 0.00029530 -0.05965744
57 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
58 -0.00078278 -0.00070226 -0.00063582 0.00065880 0.01200145
59 0.00015880 0.00043985 0.00035979 -0.00026348 0.00018457
60 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
61 -0.00036847 -0.00033285 -0.00084296 0.00038095 0.00523991
62 0.00015115 -0.00006014 0.00038738 -0.00025780 -0.00262233
63 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
64 -0.00003991 -0.00005916 -0.00032178 0.00034978 -0.01028114
65 0.00010303 0.00005727 0.00020666 -0.00020833 0.00838327
66 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
67 0.00005351 0.00008755 -0.00005788 0.00007931 0.00255618
68 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
69 0.00038610 0.00041017 -0.00000991 0.00003425 0.00568187
70 -0.00147064 -0.00154785 0.00038197 -0.00045662 0.01546678
71 -0.00012315 -0.00021875 -0.00035754 0.00029707 -0.00945021
72 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
73 -0.00176261 -0.00188791 0.00005826 0.00006317 0.00853758
74 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
75 -0.00189940 -0.00215845 -0.00022497 0.00030793 0.00504461
76 -0.70876223 0.70873801 0.00012385 0.00009033 0.01158995
77 -0.00638289 0.00645234 -0.00049176 -0.00060895 -0.53847446
78 0.00626953 -0.00570748 0.00060711 0.00044809 -0.27395119
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---------------------------------------
MO energies
---------------------------------------
1
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89 2.06116862
90 2.11741378
91 2.14872915
92 2.17448792
93 2.26991218
94 2.28255252
95 2.31190201
96 2.37779411
97 2.40674715
98 2.51820714
99 2.70143509
100 2.81047015
101 3.11007567
102 3.16578299
103 3.66856562
104 3.68815763
105 3.71950112
106 3.72641209
107 3.72924784
108 3.76677774
109 3.86070910
110 3.93509602
111 4.05182778
112 4.07348231
113 4.74722012
114 4.89282353
115 5.30067712
116 5.50276885
117 10.23556956
118 10.40958569
Total CPU time for RHF = 3.860 seconds
AO to MO transformation... Please be patient
Total CPU time for AO to MO transformation = 74.697 seconds
************************************************
| One-shot G0W0 calculation |
************************************************
*** Quasiparticle energies obtained by linearization ***
-------------------------------------------------------------
| RPA@G0W0 calculation: singlet manifold |
-------------------------------------------------------------
| State | Excitation energy (au) | Excitation energy (eV) |
-------------------------------------------------------------
| 1 | 0.481617 | 13.105478 |
| 2 | 0.486957 | 13.250777 |
| 3 | 0.488420 | 13.290573 |
| 4 | 0.527142 | 14.344268 |
| 5 | 0.547553 | 14.899667 |
| 6 | 0.551760 | 15.014166 |
| 7 | 0.557630 | 15.173899 |
| 8 | 0.563872 | 15.343733 |
| 9 | 0.565009 | 15.374672 |
| 10 | 0.569892 | 15.507561 |
| 11 | 0.571119 | 15.540931 |
| 12 | 0.572722 | 15.584555 |
| 13 | 0.577348 | 15.710435 |
| 14 | 0.593119 | 16.139598 |
| 15 | 0.598210 | 16.278117 |
| 16 | 0.610681 | 16.617463 |
| 17 | 0.616447 | 16.774375 |
| 18 | 0.618644 | 16.834151 |
| 19 | 0.625042 | 17.008272 |
| 20 | 0.629996 | 17.143077 |
| 21 | 0.635762 | 17.299971 |
| 22 | 0.636635 | 17.323708 |
| 23 | 0.639303 | 17.396313 |
| 24 | 0.640479 | 17.428319 |
| 25 | 0.641119 | 17.445744 |
| 26 | 0.642104 | 17.472529 |
| 27 | 0.646678 | 17.597014 |
| 28 | 0.648736 | 17.653000 |
| 29 | 0.654550 | 17.811221 |
| 30 | 0.655240 | 17.829998 |
| 31 | 0.663535 | 18.055709 |
| 32 | 0.673658 | 18.331162 |
-------------------------------------------------------------
-------------------------------------------------------------------------------
One-shot G0W0 calculation
-------------------------------------------------------------------------------
| # | e_HF (eV) | Sigma_c (eV) | Z | e_QP (eV) |
-------------------------------------------------------------------------------
| 1 | -561.044037 | 17.099859 | 0.781717 | -547.676787 |
| 2 | -561.044008 | 17.099855 | 0.781717 | -547.676758 |
| 3 | -309.520715 | 10.448752 | 0.848237 | -300.657696 |
| 4 | -309.503402 | 10.445447 | 0.848362 | -300.641883 |
| 5 | -39.446665 | 5.162686 | 0.259507 | -38.106911 |
| 6 | -38.987906 | 5.403953 | 0.270387 | -37.526748 |
| 7 | -26.463162 | 2.538742 | 0.872869 | -24.247172 |
| 8 | -22.597490 | 1.675107 | 0.907773 | -21.076874 |
| 9 | -19.374882 | 2.053777 | 0.906209 | -17.513730 |
| 10 | -19.327893 | 1.763715 | 0.907229 | -17.727799 |
| 11 | -18.019501 | 1.594150 | 0.918895 | -16.554643 |
| 12 | -16.257243 | 0.527101 | 0.920877 | -15.771848 |
| 13 | -14.524352 | 0.428954 | 0.922929 | -14.128458 |
| 14 | -14.312102 | 1.805650 | 0.912795 | -12.663913 |
| 15 | -12.032012 | 1.159363 | 0.928845 | -10.955144 |
| 16 | 0.881184 | -0.986354 | 0.949358 | -0.055219 |
| 17 | 1.038654 | -0.131892 | 0.995451 | 0.907362 |
| 18 | 1.181996 | -0.111838 | 0.996197 | 1.070584 |
| 19 | 2.276181 | -0.178840 | 0.994197 | 2.098379 |
| 20 | 2.770700 | -0.414064 | 0.985525 | 2.362630 |
| 21 | 2.938937 | -0.299994 | 0.989165 | 2.642194 |
| 22 | 3.092980 | -0.173956 | 0.994137 | 2.920044 |
| 23 | 3.276500 | -0.131000 | 0.995467 | 3.146094 |
| 24 | 4.013113 | -0.253658 | 0.991620 | 3.761580 |
| 25 | 4.201548 | -0.292557 | 0.991032 | 3.911615 |
| 26 | 4.845941 | -0.893374 | 0.970265 | 3.979132 |
| 27 | 5.317851 | -0.202685 | 0.993206 | 5.116543 |
| 28 | 5.906835 | -0.325056 | 0.987701 | 5.585778 |
| 29 | 6.298353 | -0.331909 | 0.989963 | 5.969775 |
| 30 | 7.385528 | -0.940863 | 0.964373 | 6.478185 |
| 31 | 7.607724 | -0.534600 | 0.981988 | 7.082754 |
| 32 | 7.634261 | -0.334977 | 0.987904 | 7.303336 |
| 33 | 8.297012 | -0.593120 | 0.981558 | 7.714830 |
| 34 | 8.851279 | -0.328763 | 0.988100 | 8.526428 |
| 35 | 9.039092 | -0.594341 | 0.981395 | 8.455808 |
| 36 | 9.162807 | -0.773712 | 0.974092 | 8.409140 |
| 37 | 10.673016 | -0.632643 | 0.978608 | 10.053906 |
| 38 | 10.898890 | -0.501036 | 0.982525 | 10.406610 |
| 39 | 11.204311 | -0.583569 | 0.981060 | 10.631795 |
| 40 | 12.079935 | -1.137677 | 0.958353 | 10.989639 |
| 41 | 12.395149 | -0.926756 | 0.968573 | 11.497518 |
| 42 | 13.209429 | -0.818146 | 0.969025 | 12.416625 |
| 43 | 14.219790 | -1.223207 | 0.956292 | 13.050047 |
| 44 | 14.545932 | -0.927083 | 0.964026 | 13.652200 |
| 45 | 14.635651 | -0.986419 | 0.966563 | 13.682215 |
| 46 | 15.070108 | -0.530710 | 0.976855 | 14.551681 |
| 47 | 15.901442 | -1.389400 | 0.923374 | 14.618506 |
| 48 | 16.177136 | -1.101828 | 0.907287 | 15.177462 |
| 49 | 17.898101 | -0.806423 | 0.943111 | 17.137555 |
| 50 | 18.010962 | -1.296925 | 0.903319 | 16.839424 |
| 51 | 18.169981 | -1.191205 | 0.901220 | 17.096442 |
| 52 | 18.956863 | -1.188414 | 0.915060 | 17.869393 |
| 53 | 19.756184 | -1.683141 | 0.892639 | 18.253748 |
| 54 | 20.444784 | -1.311374 | 0.894171 | 19.272190 |
| 55 | 20.763338 | -1.080388 | 0.928287 | 19.760428 |
| 56 | 21.640904 | -1.108384 | 0.659564 | 20.909853 |
| 57 | 23.453527 | -1.951825 | 0.450435 | 22.574358 |
| 58 | 24.155178 | -0.820035 | 0.772391 | 23.521791 |
| 59 | 24.234312 | -2.067875 | 0.715813 | 22.754101 |
| 60 | 25.359132 | -1.739147 | 0.625186 | 24.271841 |
| 61 | 25.891416 | -1.698461 | 0.659017 | 24.772101 |
| 62 | 27.880552 | -1.837937 | 0.515470 | 26.933150 |
| 63 | 28.002864 | -1.833324 | 0.673296 | 26.768494 |
| 64 | 31.410021 | -1.569940 | 0.534003 | 30.571668 |
| 65 | 32.348984 | -1.828319 | 0.343381 | 31.721174 |
| 66 | 33.269645 | -1.375985 | 0.364396 | 32.768242 |
| 67 | 33.273742 | -2.258342 | 0.357328 | 32.466774 |
| 68 | 33.997635 | -1.574688 | 0.565378 | 33.107341 |
| 69 | 34.218836 | -1.208544 | 0.467715 | 33.653582 |
| 70 | 34.373682 | -1.781429 | 0.432391 | 33.603408 |
| 71 | 34.769538 | -2.106600 | 0.363585 | 34.003610 |
| 72 | 36.928726 | -1.418991 | 0.464805 | 36.269172 |
| 73 | 38.534918 | -2.411823 | 0.268591 | 37.887124 |
| 74 | 38.628958 | -2.277451 | 0.446675 | 37.611676 |
| 75 | 39.234114 | -2.308220 | 0.232579 | 38.697270 |
| 76 | 41.707576 | -1.846517 | 0.276404 | 41.197191 |
| 77 | 42.178156 | -1.994428 | 0.189954 | 41.799305 |
| 78 | 43.039462 | -2.479149 | 0.190700 | 42.566689 |
| 79 | 43.129448 | -1.745579 | 0.256888 | 42.681029 |
| 80 | 45.336809 | -2.320440 | 0.156873 | 44.972795 |
| 81 | 46.096143 | -2.098523 | 0.247764 | 45.576205 |
| 82 | 48.543998 | -3.097341 | 0.137333 | 48.118630 |
| 83 | 48.861005 | -2.698261 | 0.240514 | 48.212034 |
| 84 | 50.014331 | -3.524276 | 0.142611 | 49.511729 |
| 85 | 51.339326 | -2.341273 | 0.144748 | 51.000431 |
| 86 | 52.366317 | -2.906072 | 0.156825 | 51.910572 |
| 87 | 54.323252 | -3.224822 | 0.208449 | 53.651041 |
| 88 | 56.002797 | -2.458747 | 0.132726 | 55.676457 |
| 89 | 56.087255 | -2.535486 | 0.154896 | 55.694518 |
| 90 | 57.617764 | -2.654888 | 0.172444 | 57.159943 |
| 91 | 58.469898 | -3.117932 | 0.135590 | 58.047139 |
| 92 | 59.170830 | -2.394126 | 0.179087 | 58.742073 |
| 93 | 61.767457 | -3.208379 | 0.096204 | 61.458799 |
| 94 | 62.111418 | -2.156719 | 0.186573 | 61.709032 |
| 95 | 62.910058 | -3.056028 | 0.111395 | 62.569631 |
| 96 | 64.703073 | -2.553526 | 0.094963 | 64.460583 |
| 97 | 65.490926 | -2.899441 | 0.149059 | 65.058737 |
| 98 | 68.523907 | -2.820393 | 0.137031 | 68.137426 |
| 99 | 73.509793 | -2.162913 | 0.094994 | 73.304329 |
| 100 | 76.476788 | -2.843796 | 0.099559 | 76.193662 |
| 101 | 84.629470 | -3.449384 | 0.053311 | 84.445578 |
| 102 | 86.145343 | -1.739599 | 0.065626 | 86.031180 |
| 103 | 99.826755 | -3.165573 | 0.225115 | 99.114136 |
| 104 | 100.359881 | -3.416837 | 0.199908 | 99.676828 |
| 105 | 101.212781 | -3.292517 | 0.137171 | 100.761144 |
| 106 | 101.400838 | -3.160614 | 0.152978 | 100.917335 |
| 107 | 101.478002 | -3.049558 | 0.151243 | 101.016779 |
| 108 | 102.499243 | -3.431324 | 0.138794 | 102.022995 |
| 109 | 105.055246 | -2.380003 | 0.101097 | 104.814634 |
| 110 | 107.079417 | -3.632381 | 0.085688 | 106.768164 |
| 111 | 110.255850 | -1.826272 | 0.051030 | 110.162655 |
| 112 | 110.845100 | -3.762785 | 0.073808 | 110.567378 |
| 113 | 129.178439 | -1.479993 | 0.114593 | 129.008842 |
| 114 | 133.140510 | -2.807322 | 0.095257 | 132.873091 |
| 115 | 144.238771 | -1.943531 | 0.090281 | 144.063308 |
| 116 | 149.737967 | -1.190461 | 0.223541 | 149.471850 |
| 117 | 278.524034 | -2.358187 | 0.388576 | 277.607700 |
| 118 | 283.259255 | -2.439261 | 0.432069 | 282.205325 |
-------------------------------------------------------------------------------
G0W0 HOMO energy (eV): -10.955144
G0W0 LUMO energy (eV): -0.055219
G0W0 HOMO-LUMO gap (eV): 10.899925
-------------------------------------------------------------------------------
-------------------------------------------------------------------------------
Tr@RPA@G0W0 correlation energy (singlet) = -0.7737057014
Tr@RPA@G0W0 correlation energy (triplet) = 0.0000000000
Tr@RPA@G0W0 correlation energy = -0.7737057014
Tr@RPA@G0W0 total energy = -227.4004999911
-------------------------------------------------------------------------------
-------------------------------------------------------------
| BSE calculation: singlet manifold |
-------------------------------------------------------------
| State | Excitation energy (au) | Excitation energy (eV) |
-------------------------------------------------------------
| 1 | 0.127251 | 3.462668 |
| 2 | 0.182194 | 4.957750 |
| 3 | 0.290187 | 7.896403 |
| 4 | 0.294199 | 8.005575 |
| 5 | 0.303084 | 8.247327 |
| 6 | 0.306064 | 8.328419 |
| 7 | 0.319916 | 8.705345 |
| 8 | 0.320371 | 8.717752 |
| 9 | 0.329393 | 8.963237 |
| 10 | 0.344058 | 9.362286 |
| 11 | 0.348708 | 9.488830 |
| 12 | 0.357477 | 9.727434 |
| 13 | 0.359686 | 9.787545 |
| 14 | 0.363298 | 9.885833 |
| 15 | 0.363920 | 9.902759 |
| 16 | 0.369410 | 10.052147 |
| 17 | 0.372768 | 10.143524 |
| 18 | 0.385988 | 10.503264 |
| 19 | 0.392246 | 10.673546 |
| 20 | 0.394572 | 10.736844 |
| 21 | 0.396896 | 10.800103 |
| 22 | 0.400964 | 10.910796 |
| 23 | 0.405695 | 11.039528 |
| 24 | 0.418012 | 11.374685 |
| 25 | 0.421545 | 11.470814 |
| 26 | 0.426121 | 11.595346 |
| 27 | 0.428978 | 11.673079 |
| 28 | 0.433303 | 11.790764 |
| 29 | 0.436305 | 11.872467 |
| 30 | 0.436502 | 11.877823 |
| 31 | 0.440022 | 11.973602 |
| 32 | 0.440660 | 11.990957 |
-------------------------------------------------------------
--------------------------------
Excitation n. 1: 3.462668 eV
--------------------------------
14 -> 26 = -0.084479
15 -> 16 = -0.677604
15 -> 20 = -0.153871
--------------------------------
Excitation n. 2: 4.957750 eV
--------------------------------
14 -> 16 = 0.646523
14 -> 20 = 0.150407
15 -> 21 = 0.116960
15 -> 26 = 0.163188
15 -> 30 = 0.110413
--------------------------------
Excitation n. 3: 7.896403 eV
--------------------------------
14 -> 19 = 0.101334
15 -> 17 = 0.646464
15 -> 22 = 0.101957
15 -> 25 = -0.221270
--------------------------------
Excitation n. 4: 8.005575 eV
--------------------------------
9 -> 16 = 0.070913
14 -> 16 = -0.221169
15 -> 21 = 0.442106
15 -> 26 = 0.455954
15 -> 30 = 0.186556
--------------------------------
Excitation n. 5: 8.247327 eV
--------------------------------
14 -> 17 = -0.127827
15 -> 18 = 0.623467
15 -> 19 = -0.125624
15 -> 24 = 0.221599
15 -> 27 = 0.098316
15 -> 33 = -0.072150
--------------------------------
Excitation n. 6: 8.328419 eV
--------------------------------
13 -> 16 = 0.675893
13 -> 20 = 0.131547
15 -> 19 = -0.082721
--------------------------------
Excitation n. 7: 8.705345 eV
--------------------------------
14 -> 26 = 0.161148
15 -> 16 = -0.172877
15 -> 20 = 0.655693
--------------------------------
Excitation n. 8: 8.717752 eV
--------------------------------
14 -> 17 = 0.217919
14 -> 22 = 0.092604
15 -> 18 = 0.163264
15 -> 19 = 0.600587
15 -> 24 = 0.115195
15 -> 29 = 0.101864
15 -> 33 = 0.079020
15 -> 35 = -0.078359
--------------------------------
Excitation n. 9: 8.963237 eV
--------------------------------
9 -> 26 = -0.102551
9 -> 30 = -0.075569
10 -> 16 = -0.097625
11 -> 16 = -0.634487
11 -> 20 = -0.147997
14 -> 21 = 0.115450
14 -> 26 = 0.116910
15 -> 20 = -0.088781
--------------------------------
Excitation n. 10: 9.362286 eV
--------------------------------
10 -> 16 = 0.381351
10 -> 20 = 0.100812
11 -> 16 = -0.206993
14 -> 21 = -0.340894
14 -> 26 = -0.341994
14 -> 30 = -0.178028
15 -> 20 = 0.139285
---------------------------------------------------------------------------------------------------
First-order dynamical correction to static Bethe-Salpeter excitation energies
---------------------------------------------------------------------------------------------------
BSE neutral excitation must be lower than the GW gap = 10.899925 eV
---------------------------------------------------------------------------------------------------
# Static (eV) Dynamic (eV) Correction (eV) Renorm. (eV)
---------------------------------------------------------------------------------------------------
1 3.462668 3.137134 -0.325533 1.027634
2 4.957750 4.551739 -0.406011 1.033529
3 7.896403 7.861289 -0.035114 1.004013
4 8.005575 7.888819 -0.116756 1.008947
5 8.247327 8.218993 -0.028334 1.002904
6 8.328419 8.123169 -0.205249 1.024522
7 8.705345 8.655506 -0.049839 1.004948
8 8.717752 8.654766 -0.062986 1.007480
9 8.963237 8.588114 -0.375123 1.030837
10 9.362286 9.075753 -0.286532 1.024347
---------------------------------------------------------------------------------------------------
-------------------------------------------------------------
| BSE calculation: triplet manifold |
-------------------------------------------------------------
| State | Excitation energy (au) | Excitation energy (eV) |
-------------------------------------------------------------
| 1 | 0.101887 | 2.772478 |
| 2 | 0.155619 | 4.234598 |
| 3 | 0.184244 | 5.013526 |
| 4 | 0.228758 | 6.224825 |
| 5 | 0.284808 | 7.750017 |
| 6 | 0.285047 | 7.756526 |
| 7 | 0.293045 | 7.974150 |
| 8 | 0.293265 | 7.980149 |
| 9 | 0.312464 | 8.502568 |
| 10 | 0.318519 | 8.667348 |
| 11 | 0.324269 | 8.823822 |
| 12 | 0.325087 | 8.846079 |
| 13 | 0.339440 | 9.236646 |
| 14 | 0.355673 | 9.678347 |
| 15 | 0.358456 | 9.754093 |
| 16 | 0.359015 | 9.769289 |
| 17 | 0.370037 | 10.069214 |
| 18 | 0.370178 | 10.073050 |
| 19 | 0.383564 | 10.437296 |
| 20 | 0.390774 | 10.633497 |
| 21 | 0.393054 | 10.695547 |
| 22 | 0.394473 | 10.734159 |
| 23 | 0.400669 | 10.902767 |
| 24 | 0.409448 | 11.141649 |
| 25 | 0.415504 | 11.306434 |
| 26 | 0.416422 | 11.331422 |
| 27 | 0.419651 | 11.419287 |
| 28 | 0.421367 | 11.465978 |
| 29 | 0.425805 | 11.586751 |
| 30 | 0.425979 | 11.591475 |
| 31 | 0.428621 | 11.663360 |
| 32 | 0.431523 | 11.742342 |
-------------------------------------------------------------
--------------------------------
Excitation n. 1: 2.772478 eV
--------------------------------
14 -> 26 = 0.091055
14 -> 30 = 0.078825
15 -> 16 = 0.670910
15 -> 20 = 0.164335
--------------------------------
Excitation n. 2: 4.234598 eV
--------------------------------
14 -> 16 = -0.634620
14 -> 20 = -0.152180
15 -> 21 = -0.130628
15 -> 26 = -0.175341
15 -> 30 = -0.131356
--------------------------------
Excitation n. 3: 5.013526 eV
--------------------------------
12 -> 21 = -0.089384
12 -> 26 = -0.138161
12 -> 30 = -0.120169
13 -> 16 = -0.656873
13 -> 20 = -0.168082
13 <- 16 = -0.088714
--------------------------------
Excitation n. 4: 6.224825 eV
--------------------------------
12 -> 16 = -0.610746
12 -> 20 = -0.165690
13 -> 21 = -0.144140
13 -> 26 = -0.210575
13 -> 30 = -0.169232
13 -> 40 = -0.082381
--------------------------------
Excitation n. 5: 7.750017 eV
--------------------------------
14 -> 19 = -0.106937
15 -> 17 = -0.635680
15 -> 22 = -0.079874
15 -> 25 = 0.233988
15 -> 28 = -0.076873
--------------------------------
Excitation n. 6: 7.756526 eV
--------------------------------
9 -> 16 = -0.106093
14 -> 16 = 0.239294
15 -> 21 = -0.418478
15 -> 26 = -0.451313
15 -> 30 = -0.192341
--------------------------------
Excitation n. 7: 7.974150 eV
--------------------------------
14 -> 17 = -0.107026
15 -> 18 = 0.599247
15 -> 24 = 0.274660
15 -> 27 = 0.111280
15 -> 33 = -0.101441
--------------------------------
Excitation n. 8: 7.980149 eV
--------------------------------
9 -> 21 = -0.081693
9 -> 26 = -0.124470
9 -> 30 = -0.099569
10 -> 16 = -0.170896
11 -> 16 = -0.585932
11 -> 20 = -0.148184
14 -> 21 = 0.142446
14 -> 26 = 0.175371
14 -> 30 = 0.101124
--------------------------------
Excitation n. 9: 8.502568 eV
--------------------------------
14 -> 17 = -0.220514
14 -> 22 = -0.107668
14 -> 25 = 0.074699
15 -> 18 = -0.079282
15 -> 19 = -0.600679
15 -> 24 = -0.108500
15 -> 27 = 0.077805
15 -> 29 = -0.120683
15 -> 33 = -0.094243
15 -> 35 = 0.109331
--------------------------------
Excitation n. 10: 8.667348 eV
--------------------------------
14 -> 26 = -0.113718
15 -> 16 = 0.177328
15 -> 20 = -0.667736
---------------------------------------------------------------------------------------------------
First-order dynamical correction to static Bethe-Salpeter excitation energies
---------------------------------------------------------------------------------------------------
BSE neutral excitation must be lower than the GW gap = 10.899925 eV
---------------------------------------------------------------------------------------------------
# Static (eV) Dynamic (eV) Correction (eV) Renorm. (eV)
---------------------------------------------------------------------------------------------------
1 2.772478 2.380746 -0.391733 1.028447
2 4.234598 3.754658 -0.479940 1.034252
3 5.013526 4.466155 -0.547371 1.033519
4 6.224825 5.613527 -0.611298 1.038461
5 7.750017 7.699506 -0.050510 1.004796
6 7.756526 7.603515 -0.153011 1.010447
7 7.974150 7.911030 -0.063120 1.004523
8 7.980149 7.478472 -0.501677 1.033735
9 8.502568 8.408879 -0.093689 1.009022
10 8.667348 8.624810 -0.042538 1.004312
---------------------------------------------------------------------------------------------------
-------------------------------------------------------------------------------
Tr@BSE@G0W0 correlation energy (singlet) = -0.6379658819
Tr@BSE@G0W0 correlation energy (triplet) = -0.1364193999
Tr@BSE@G0W0 correlation energy = -0.7743852818
Tr@BSE@G0W0 total energy = -227.4011795715
-------------------------------------------------------------------------------
Total CPU time for G0W0 = 4033.467 seconds
Total CPU time for QuAcK = 4130.901 seconds
Reference in New Issue Copy Permalink