****************************************************************************************** * 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 78 0.00000000 -0.00018009 0.00089302 -0.00246399 0.00000000 79 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 80 0.00011325 0.00000000 0.00000000 0.00000000 0.00301736 81 0.00000000 -0.00004709 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0.28026228 0.00000000 77 -0.00000000 3.93384320 6.54060663 -7.72571937 0.00000000 78 0.00000000 0.16489320 -1.14130203 -0.35155824 0.00000000 79 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 80 -0.22915341 0.00000000 0.00000000 0.00000000 -0.24084473 81 0.00000000 0.46537630 -0.42752448 -0.17612236 0.00000000 82 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 83 -0.56488479 0.00000000 0.00000000 0.00000000 -0.49543246 84 0.00000000 -1.29949428 -1.65546309 2.68767310 -0.00000000 85 1.76221148 1.45319677 0.17219825 -0.38221003 0.60087162 86 -3.75452622 -3.08048240 -0.86538414 7.13920952 -8.26859826 87 0.00818033 -0.06413793 0.31032672 0.15037647 -0.42224427 88 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 89 -0.04157699 -0.21236225 -0.09535299 0.12009149 0.00170097 90 0.72008828 0.66885980 -0.01813453 -0.22723825 0.23382160 91 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 92 0.30646929 -0.03405095 -0.12715303 0.05421098 0.65474280 93 -1.28662434 -0.95397326 -0.06315315 2.12970122 -2.62938750 94 -1.76221148 1.45319677 0.17219825 -0.38221003 -0.60087162 95 3.75452622 -3.08048240 -0.86538414 7.13920952 8.26859826 96 -0.00818033 -0.06413793 0.31032672 0.15037647 0.42224427 97 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 98 -0.04157699 0.21236225 0.09535299 -0.12009149 0.00170097 99 -0.72008828 0.66885980 -0.01813453 -0.22723825 -0.23382160 100 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 101 0.30646929 0.03405095 0.12715303 -0.05421098 0.65474280 102 1.28662434 -0.95397326 -0.06315315 2.12970122 2.62938750 103 1.14927276 1.87987777 0.27500831 -0.45380273 0.43172306 104 -5.45047437 -3.22922149 0.23714950 7.19685227 -9.30202645 105 0.08832854 -0.16724443 0.30722505 0.46042172 -0.32554420 106 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 107 -0.55923590 -0.71790219 0.05895557 0.16804862 -0.25259036 108 -0.23960890 -0.38763885 0.03150285 0.12335516 -0.08500466 109 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 110 1.46614346 0.88125306 -0.39618164 -1.85225023 2.33005911 111 0.71972564 0.63977657 -0.03183342 -1.19862368 1.38057177 112 -1.14927276 1.87987777 0.27500831 -0.45380273 -0.43172306 113 5.45047437 -3.22922148 0.23714950 7.19685227 9.30202645 114 -0.08832854 -0.16724443 0.30722505 0.46042172 0.32554420 115 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 116 -0.55923590 0.71790219 -0.05895557 -0.16804862 -0.25259036 117 0.23960890 -0.38763885 0.03150285 0.12335516 0.08500466 118 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 119 1.46614346 -0.88125306 0.39618164 1.85225023 2.33005911 120 -0.71972564 0.63977657 -0.03183342 -1.19862368 -1.38057177 --------------------------------------- MO energies --------------------------------------- 1 1 -15.83963664 2 -15.83960569 3 -11.60153694 4 -1.54314200 5 -1.43376591 6 -1.12200589 7 -1.01398285 8 -0.97856045 9 -0.89848381 10 -0.83482703 11 -0.79815784 12 -0.64649115 13 -0.10672431 14 -0.08733107 15 -0.08318976 16 -0.07996058 17 -0.04796826 18 -0.04658259 19 -0.04352870 20 -0.01861222 21 -0.00105451 22 0.01456717 23 0.02384304 24 0.02786342 25 0.04395381 26 0.05351708 27 0.05534989 28 0.07299874 29 0.07413276 30 0.12046362 31 0.13456531 32 0.14867952 33 0.15673134 34 0.15734373 35 0.20189282 36 0.20662501 37 0.21244348 38 0.23556102 39 0.27273218 40 0.30025254 41 0.31642665 42 0.32030572 43 0.32786091 44 0.34744441 45 0.35030343 46 0.38088062 47 0.41430348 48 0.42837900 49 0.43472258 50 0.43924700 51 0.44079737 52 0.44405165 53 0.46686738 54 0.47200187 55 0.48534467 56 0.48995560 57 0.56234465 58 0.57565233 59 0.60123363 60 0.66405045 61 0.68872328 62 0.73772744 63 0.74294093 64 0.74979891 65 0.77572228 66 0.78426048 67 0.79361934 68 0.83160501 69 0.85396579 70 0.88977066 71 1.07550170 72 1.08627860 73 1.12011907 74 1.19599672 75 1.23214747 76 1.25479638 77 1.30935800 78 1.32584635 79 1.36985193 80 1.42795652 81 1.50153490 82 1.55999189 83 1.67405509 84 1.71800103 85 1.76204505 86 1.77644197 87 1.79046270 88 1.86926503 89 1.87307195 90 1.91797373 91 1.96781074 92 2.05680876 93 2.06165074 94 2.07573260 95 2.10651407 96 2.12942142 97 2.15914285 98 2.16626222 99 2.25547399 100 2.30637542 101 2.36830343 102 2.38619968 103 2.47870486 104 2.49476086 105 2.59171858 106 2.62522974 107 2.65912142 108 2.70595017 109 2.88906262 110 2.93052325 111 2.96744686 112 3.15204339 113 3.17768016 114 3.35338350 115 3.69846230 116 3.88308866 117 4.07199621 118 5.06618852 119 8.59226451 120 9.19475557 Total CPU time for RHF = 4.578 seconds AO to MO transformation... Please be patient Total CPU time for AO to MO transformation = 85.265 seconds ************************************************ | One-shot G0W0 calculation | ************************************************ *** Quasiparticle energies obtained by linearization *** ------------------------------------------------------------------------------- One-shot G0W0 calculation ------------------------------------------------------------------------------- | # | e_HF (eV) | Sigma_c (eV) | Z | e_QP (eV) | ------------------------------------------------------------------------------- | 1 | -431.018467 | 13.998010 | 0.813085 | -419.636901 | | 2 | -431.017625 | 13.997579 | 0.813043 | -419.636993 | | 3 | -315.693900 | 10.404585 | 0.851571 | -306.833656 | | 4 | -41.991033 | 4.422543 | 0.523457 | -39.676024 | | 5 | -39.014758 | 3.547009 | 0.397683 | -37.604173 | | 6 | -30.531335 | 1.699902 | 0.909817 | -28.984736 | | 7 | -27.591879 | 1.178825 | 0.922849 | -26.504001 | | 8 | -26.627986 | 1.114260 | 0.926971 | -25.595099 | | 9 | -24.448990 | 0.853608 | 0.933649 | -23.652020 | | 10 | -22.716801 | 0.564037 | 0.940864 | -22.186118 | | 11 | -21.718981 | 0.953464 | 0.918016 | -20.843686 | | 12 | -17.591920 | 0.648444 | 0.931332 | -16.988004 | | 13 | -2.904117 | -0.301010 | 0.990552 | -3.202282 | | 14 | -2.376399 | -0.244206 | 0.992348 | -2.618737 | | 15 | -2.263709 | -0.242091 | 0.992096 | -2.503886 | | 16 | -2.175838 | -1.135966 | 0.957192 | -3.263175 | | 17 | -1.305283 | -0.160399 | 0.994846 | -1.464855 | | 18 | -1.267577 | -0.151429 | 0.995162 | -1.418273 | | 19 | -1.184476 | -0.376473 | 0.988947 | -1.556789 | | 20 | -0.506464 | -0.226956 | 0.993428 | -0.731929 | | 21 | -0.028695 | -0.272620 | 0.991827 | -0.299087 | | 22 | 0.396393 | -0.383253 | 0.988192 | 0.017665 | | 23 | 0.648802 | -0.262112 | 0.990755 | 0.389114 | | 24 | 0.758202 | -0.413960 | 0.986961 | 0.349640 | | 25 | 1.196044 | -0.287151 | 0.990529 | 0.911613 | | 26 | 1.456274 | -0.426501 | 0.987510 | 1.035100 | | 27 | 1.506147 | -0.483472 | 0.982212 | 1.031275 | | 28 | 1.986397 | -0.422880 | 0.986406 | 1.569266 | | 29 | 2.017255 | -0.449725 | 0.985768 | 1.573930 | | 30 | 3.277982 | -0.650772 | 0.979997 | 2.640228 | | 31 | 3.661709 | -0.638474 | 0.981202 | 3.035236 | | 32 | 4.045776 | -0.525377 | 0.984170 | 3.528716 | | 33 | 4.264877 | -0.342025 | 0.989427 | 3.926468 | | 34 | 4.281541 | -0.563201 | 0.983747 | 3.727494 | | 35 | 5.493784 | -0.807633 | 0.975256 | 4.706134 | | 36 | 5.622553 | -0.539584 | 0.982478 | 5.092423 | | 37 | 5.780882 | -0.845424 | 0.975068 | 4.956535 | | 38 | 6.409942 | -0.558443 | 0.982767 | 5.861123 | | 39 | 7.421420 | -0.771032 | 0.976523 | 6.668490 | | 40 | 8.170288 | -0.653811 | 0.979411 | 7.529938 | | 41 | 8.610408 | -0.617989 | 0.980151 | 8.004685 | | 42 | 8.715963 | -0.798194 | 0.974233 | 7.938336 | | 43 | 8.921550 | -0.589340 | 0.979029 | 8.344569 | | 44 | 9.454444 | -0.918338 | 0.968467 | 8.565064 | | 45 | 9.532242 | -0.737694 | 0.976871 | 8.811610 | | 46 | 10.364289 | -0.756427 | 0.976337 | 9.625762 | | 47 | 11.273772 | -0.850088 | 0.973956 | 10.445824 | | 48 | 11.656786 | -0.859920 | 0.970914 | 10.821878 | | 49 | 11.829404 | -0.607401 | 0.978949 | 11.234790 | | 50 | 11.952520 | -0.966162 | 0.954814 | 11.030015 | | 51 | 11.994707 | -1.020126 | 0.968295 | 11.006924 | | 52 | 12.083261 | -0.994279 | 0.966848 | 11.121944 | | 53 | 12.704108 | -1.725932 | 0.948258 | 11.067480 | | 54 | 12.843825 | -0.890782 | 0.936635 | 12.009487 | | 55 | 13.206901 | -0.845531 | 0.942400 | 12.410073 | | 56 | 13.332371 | -0.788902 | 0.967806 | 12.568867 | | 57 | 15.302177 | -1.186775 | 0.954309 | 14.169627 | | 58 | 15.664298 | -1.091421 | 0.913138 | 14.667680 | | 59 | 16.360400 | -1.234848 | 0.930227 | 15.211712 | | 60 | 18.069733 | -1.060397 | 0.809044 | 17.211825 | | 61 | 18.741115 | -1.046621 | 0.750669 | 17.955449 | | 62 | 20.074586 | -1.726729 | 0.607317 | 19.025914 | | 63 | 20.216452 | -1.145540 | 0.735104 | 19.374362 | | 64 | 20.403068 | -1.133606 | 0.805083 | 19.490421 | | 65 | 21.108478 | -2.370363 | 0.465116 | 20.005984 | | 66 | 21.340815 | -1.299627 | 0.741013 | 20.377775 | | 67 | 21.595482 | -0.956309 | 0.628053 | 20.994869 | | 68 | 22.629125 | -1.477635 | 0.739809 | 21.535957 | | 69 | 23.237593 | -2.051639 | 0.469737 | 22.273861 | | 70 | 24.211893 | -1.406605 | 0.674005 | 23.263835 | | 71 | 29.265892 | -1.591707 | 0.494424 | 28.478914 | | 72 | 29.559146 | -2.105034 | 0.378933 | 28.761479 | | 73 | 30.479992 | -2.253314 | 0.443086 | 29.481580 | | 74 | 32.544728 | -2.607771 | 0.362235 | 31.600102 | | 75 | 33.528440 | -2.915506 | 0.292681 | 32.675127 | | 76 | 34.144749 | -2.557200 | 0.244632 | 33.519175 | | 77 | 35.629446 | -3.214036 | 0.279226 | 34.732005 | | 78 | 36.078117 | -2.810369 | 0.317273 | 35.186462 | | 79 | 37.275570 | -1.826525 | 0.180908 | 36.945137 | | 80 | 38.856676 | -2.420593 | 0.228486 | 38.303604 | | 81 | 40.858846 | -2.580952 | 0.234162 | 40.254484 | | 82 | 42.449542 | -2.304523 | 0.149997 | 42.103869 | | 83 | 45.553359 | -2.471725 | 0.182643 | 45.101915 | | 84 | 46.749189 | -2.866560 | 0.187737 | 46.211031 | | 85 | 47.947688 | -2.544834 | 0.173137 | 47.507084 | | 86 | 48.339448 | -2.170572 | 0.197068 | 47.911697 | | 87 | 48.720972 | -1.901648 | 0.158131 | 48.420263 | | 88 | 50.865292 | -2.814422 | 0.177613 | 50.365414 | | 89 | 50.968884 | -2.256002 | 0.142902 | 50.646498 | | 90 | 52.190723 | -2.409929 | 0.143994 | 51.843708 | | 91 | 53.546858 | -2.108314 | 0.186846 | 53.152927 | | 92 | 55.968617 | -2.699169 | 0.118121 | 55.649790 | | 93 | 56.100374 | -2.056403 | 0.206299 | 55.676140 | | 94 | 56.483561 | -2.711606 | 0.117026 | 56.166234 | | 95 | 57.321167 | -2.475971 | 0.117012 | 57.031448 | | 96 | 57.944508 | -2.649893 | 0.142248 | 57.567566 | | 97 | 58.753270 | -1.711973 | 0.116068 | 58.554565 | | 98 | 58.946997 | -2.739160 | 0.126009 | 58.601837 | | 99 | 61.374573 | -3.004898 | 0.093280 | 61.094277 | | 100 | 62.759672 | -2.131541 | 0.167839 | 62.401917 | | 101 | 64.444819 | -2.359944 | 0.108758 | 64.188156 | | 102 | 64.931801 | -2.021842 | 0.136287 | 64.656250 | | 103 | 67.448995 | -2.406181 | 0.131162 | 67.133395 | | 104 | 67.885901 | -2.356822 | 0.158602 | 67.512105 | | 105 | 70.524255 | -3.278946 | 0.092831 | 70.219868 | | 106 | 71.436140 | -2.482776 | 0.125692 | 71.124074 | | 107 | 72.358380 | -2.987644 | 0.107027 | 72.038621 | | 108 | 73.632655 | -2.617750 | 0.097662 | 73.376999 | | 109 | 78.615398 | -3.166433 | 0.102355 | 78.291298 | | 110 | 79.743599 | -2.969659 | 0.121452 | 79.382929 | | 111 | 80.748342 | -2.043571 | 0.095496 | 80.553189 | | 112 | 85.771470 | -2.973105 | 0.093854 | 85.492433 | | 113 | 86.469081 | -3.301827 | 0.082427 | 86.196923 | | 114 | 91.250213 | -3.447319 | 0.068762 | 91.013168 | | 115 | 100.640285 | -3.381455 | 0.053244 | 100.460244 | | 116 | 105.664225 | -2.827473 | 0.061225 | 105.491111 | | 117 | 110.804661 | -1.196510 | 0.052498 | 110.741847 | | 118 | 137.858011 | -0.378441 | 0.136276 | 137.806439 | | 119 | 233.807426 | -0.722017 | 0.404495 | 233.515374 | | 120 | 250.202043 | -5.812537 | 0.134499 | 249.420263 | ------------------------------------------------------------------------------- G0W0 HOMO energy (eV): -16.988004 G0W0 LUMO energy (eV): -3.202282 G0W0 HOMO-LUMO gap (eV): 13.785721 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- Tr@RPA@G0W0 correlation energy (singlet) = -0.6041168514 Tr@RPA@G0W0 correlation energy (triplet) = 0.0000000000 Tr@RPA@G0W0 correlation energy = -0.6041168514 Tr@RPA@G0W0 total energy = -150.0983110850 ------------------------------------------------------------------------------- ------------------------------------------------------------- | BSE calculation: singlet manifold | ------------------------------------------------------------- | State | Excitation energy (au) | Excitation energy (eV) | ------------------------------------------------------------- | 1 | 0.281503 | 7.660084 | | 2 | 0.323710 | 8.808602 | | 3 | 0.355194 | 9.665315 | | 4 | 0.362497 | 9.864058 | | 5 | 0.394339 | 10.730521 | | 6 | 0.412467 | 11.223807 | | 7 | 0.412856 | 11.234384 | | 8 | 0.416557 | 11.335080 | | 9 | 0.418695 | 11.393282 | | 10 | 0.420362 | 11.438621 | | 11 | 0.448023 | 12.191317 | | 12 | 0.453909 | 12.351497 | | 13 | 0.470266 | 12.796593 | | 14 | 0.471329 | 12.825503 | | 15 | 0.475340 | 12.934665 | | 16 | 0.480855 | 13.084740 | | 17 | 0.482126 | 13.119330 | | 18 | 0.494617 | 13.459208 | | 19 | 0.497389 | 13.534634 | | 20 | 0.506077 | 13.771055 | | 21 | 0.509400 | 13.861469 | | 22 | 0.516981 | 14.067764 | | 23 | 0.519862 | 14.146161 | | 24 | 0.525794 | 14.307586 | | 25 | 0.534097 | 14.533516 | | 26 | 0.539274 | 14.674396 | | 27 | 0.539287 | 14.674743 | | 28 | 0.543375 | 14.785983 | | 29 | 0.545058 | 14.831783 | | 30 | 0.546362 | 14.867271 | | 31 | 0.553988 | 15.074790 | | 32 | 0.561629 | 15.282710 | ------------------------------------------------------------- -------------------------------- Excitation n. 1: 7.660084 eV -------------------------------- 12 -> 16 = 0.683869 12 -> 19 = -0.163203 -------------------------------- Excitation n. 2: 8.808602 eV -------------------------------- 12 -> 13 = -0.646644 12 -> 20 = 0.123568 12 -> 22 = 0.185889 12 -> 24 = -0.106030 12 -> 26 = -0.072079 -------------------------------- Excitation n. 3: 9.665315 eV -------------------------------- 12 -> 14 = 0.633270 12 -> 17 = -0.072002 12 -> 22 = -0.147239 12 -> 24 = -0.203812 12 -> 29 = 0.095612 12 -> 31 = -0.072850 -------------------------------- Excitation n. 4: 9.864058 eV -------------------------------- 11 -> 13 = -0.116072 12 -> 15 = 0.627460 12 -> 21 = 0.230745 12 -> 25 = -0.143756 12 -> 30 = -0.086020 -------------------------------- Excitation n. 5: 10.730521 eV -------------------------------- 12 -> 16 = -0.157464 12 -> 19 = -0.676560 12 -> 27 = -0.092485 -------------------------------- Excitation n. 6: 11.223807 eV -------------------------------- 10 -> 16 = 0.452362 10 -> 19 = -0.087439 10 -> 27 = 0.078091 11 -> 14 = 0.114084 12 -> 18 = -0.439166 12 -> 28 = 0.229342 -------------------------------- Excitation n. 7: 11.234384 eV -------------------------------- 11 -> 15 = -0.082485 12 -> 14 = -0.098272 12 -> 17 = -0.595353 12 -> 26 = -0.283984 12 -> 29 = 0.158159 12 -> 37 = 0.082716 -------------------------------- Excitation n. 8: 11.335080 eV -------------------------------- 10 -> 16 = 0.503815 10 -> 19 = -0.094782 10 -> 27 = 0.085352 11 -> 14 = -0.075640 12 -> 18 = 0.418994 12 -> 28 = -0.191729 -------------------------------- Excitation n. 9: 11.393282 eV -------------------------------- 12 -> 20 = -0.556636 12 -> 22 = 0.190467 12 -> 24 = -0.249182 12 -> 26 = -0.177930 12 -> 29 = -0.084412 12 -> 31 = 0.142454 12 -> 34 = 0.151878 -------------------------------- Excitation n. 10: 11.438621 eV -------------------------------- 11 -> 16 = 0.684442 11 -> 19 = -0.104980 11 -> 27 = 0.071227 12 -> 23 = 0.076372 --------------------------------------------------------------------------------------------------- First-order dynamical correction to static Bethe-Salpeter excitation energies --------------------------------------------------------------------------------------------------- BSE neutral excitation must be lower than the GW gap = 13.785721 eV --------------------------------------------------------------------------------------------------- # Static (eV) Dynamic (eV) Correction (eV) Renorm. (eV) --------------------------------------------------------------------------------------------------- 1 7.660084 7.506608 -0.153476 1.018682 2 8.808602 8.729373 -0.079229 1.008103 3 9.665315 9.596317 -0.068997 1.006319 4 9.864058 9.780629 -0.083430 1.008655 5 10.730521 10.700977 -0.029544 1.003574 6 11.223807 11.028543 -0.195264 1.017690 7 11.234384 11.168794 -0.065590 1.006314 8 11.335080 11.136446 -0.198634 1.018347 9 11.393282 11.327125 -0.066157 1.006511 10 11.438621 11.223662 -0.214959 1.026135 --------------------------------------------------------------------------------------------------- ------------------------------------------------------------- | BSE calculation: triplet manifold | ------------------------------------------------------------- | State | Excitation energy (au) | Excitation energy (eV) | ------------------------------------------------------------- | 1 | 0.239636 | 6.520840 | | 2 | 0.329238 | 8.959011 | | 3 | 0.361577 | 9.839017 | | 4 | 0.366793 | 9.980935 | | 5 | 0.376246 | 10.238184 | | 6 | 0.393369 | 10.704121 | | 7 | 0.416129 | 11.323445 | | 8 | 0.420436 | 11.440658 | | 9 | 0.423516 | 11.524457 | | 10 | 0.427871 | 11.642971 | | 11 | 0.452796 | 12.321209 | | 12 | 0.459327 | 12.498929 | | 13 | 0.465519 | 12.667406 | | 14 | 0.470627 | 12.806403 | | 15 | 0.473605 | 12.887449 | | 16 | 0.485971 | 13.223955 | | 17 | 0.495262 | 13.476772 | | 18 | 0.501188 | 13.638013 | | 19 | 0.502421 | 13.671573 | | 20 | 0.507146 | 13.800133 | | 21 | 0.509581 | 13.866395 | | 22 | 0.510478 | 13.890820 | | 23 | 0.523933 | 14.256937 | | 24 | 0.526451 | 14.325449 | | 25 | 0.529146 | 14.398794 | | 26 | 0.534491 | 14.544242 | | 27 | 0.535420 | 14.569525 | | 28 | 0.544526 | 14.817297 | | 29 | 0.544580 | 14.818764 | | 30 | 0.552575 | 15.036331 | | 31 | 0.559110 | 15.214162 | | 32 | 0.562620 | 15.309657 | ------------------------------------------------------------- -------------------------------- Excitation n. 1: 6.520840 eV -------------------------------- 12 -> 16 = 0.685373 12 -> 19 = -0.136295 12 -> 27 = 0.101380 -------------------------------- Excitation n. 2: 8.959011 eV -------------------------------- 12 -> 13 = -0.659392 12 -> 20 = 0.122142 12 -> 22 = 0.183849 12 -> 24 = -0.078650 -------------------------------- Excitation n. 3: 9.839017 eV -------------------------------- 12 -> 14 = -0.653436 12 -> 20 = -0.073382 12 -> 22 = 0.132437 12 -> 24 = 0.194269 -------------------------------- Excitation n. 4: 9.980935 eV -------------------------------- 12 -> 15 = 0.641053 12 -> 21 = 0.235982 12 -> 25 = -0.130759 12 -> 30 = -0.085859 -------------------------------- Excitation n. 5: 10.238184 eV -------------------------------- 11 -> 16 = 0.683105 11 -> 19 = -0.132588 11 -> 27 = 0.105341 -------------------------------- Excitation n. 6: 10.704121 eV -------------------------------- 12 -> 16 = -0.122405 12 -> 19 = -0.682578 12 -> 27 = -0.104502 -------------------------------- Excitation n. 7: 11.323445 eV -------------------------------- 12 -> 17 = -0.490434 12 -> 20 = 0.376823 12 -> 22 = -0.101343 12 -> 24 = 0.179114 12 -> 26 = -0.101412 12 -> 29 = 0.187004 12 -> 31 = -0.086618 12 -> 34 = -0.095576 -------------------------------- Excitation n. 8: 11.440658 eV -------------------------------- 12 -> 17 = 0.387558 12 -> 20 = 0.419268 12 -> 22 = -0.156334 12 -> 24 = 0.175857 12 -> 26 = 0.285540 12 -> 31 = -0.126887 12 -> 34 = -0.115488 -------------------------------- Excitation n. 9: 11.524457 eV -------------------------------- 12 -> 18 = 0.649123 12 -> 28 = -0.253542 -------------------------------- Excitation n. 10: 11.642971 eV -------------------------------- 10 -> 16 = -0.688456 10 -> 19 = 0.109997 10 -> 27 = -0.093663 --------------------------------------------------------------------------------------------------- First-order dynamical correction to static Bethe-Salpeter excitation energies --------------------------------------------------------------------------------------------------- BSE neutral excitation must be lower than the GW gap = 13.785721 eV --------------------------------------------------------------------------------------------------- # Static (eV) Dynamic (eV) Correction (eV) Renorm. (eV) --------------------------------------------------------------------------------------------------- 1 6.520840 6.111833 -0.409008 1.041789 2 8.959011 8.836567 -0.122443 1.014371 3 9.839017 9.764119 -0.074898 1.009103 4 9.980935 9.862755 -0.118180 1.013844 5 10.238184 9.596496 -0.641688 1.062402 6 10.704121 10.640926 -0.063195 1.007694 7 11.323445 11.220572 -0.102873 1.011091 8 11.440658 11.338274 -0.102384 1.011030 9 11.524457 11.433445 -0.091012 1.011614 10 11.642971 11.070416 -0.572555 1.055512 --------------------------------------------------------------------------------------------------- ------------------------------------------------------------------------------- Tr@BSE@G0W0 correlation energy (singlet) = -0.4798683718 Tr@BSE@G0W0 correlation energy (triplet) = -0.0627008059 Tr@BSE@G0W0 correlation energy = -0.5425691777 Tr@BSE@G0W0 total energy = -150.0367634112 ------------------------------------------------------------------------------- Total CPU time for G0W0 = 2035.601 seconds Total CPU time for QuAcK = 2148.166 seconds