****************************************************************************************** * QuAcK QuAcK QuAcK * * __ __ __ __ __ __ __ __ __ * * <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ * * ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / * *|--------------------------------------------------------------------------------------|* ****************************************************************************************** ---------------------- Number of atoms 10 ---------------------- ---------------------- 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: 1.1465624400 0.0000000000 0.7546882000 Atom n. 2 Z = 6.0000000000 Atom coordinates: -1.1465624400 0.0000000000 -0.7546882000 Atom n. 3 Z = 6.0000000000 Atom coordinates: 3.4813264700 0.0000000000 -0.2248280500 Atom n. 4 Z = 6.0000000000 Atom coordinates: -3.4813264700 0.0000000000 0.2248280500 Atom n. 5 Z = 1.0000000000 Atom coordinates: 0.9077097800 0.0000000000 2.7888392500 Atom n. 6 Z = 1.0000000000 Atom coordinates: -0.9077097800 0.0000000000 -2.7888392500 Atom n. 7 Z = 1.0000000000 Atom coordinates: 3.7752581400 0.0000000000 -2.2489547000 Atom n. 8 Z = 1.0000000000 Atom coordinates: -3.7752581400 0.0000000000 2.2489547000 Atom n. 9 Z = 1.0000000000 Atom coordinates: 5.1366496700 0.0000000000 0.9686189000 Atom n. 10 Z = 1.0000000000 Atom coordinates: -5.1366496700 0.0000000000 -0.9686189000 ------------------ Nuclear repulsion energy = 103.8878101913 ------------------ 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 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. 4 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. 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 ------------------ Atom n. 9 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. 10 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 66 ------------------ ------------------ Number of basis functions 154 ------------------ Nuclear Coordinates (Angstrom) ------------------------------ ----------------------------------------------------------------------- Center Atomic Element Coordinates (Angstroms) Number X Y Z ----------------------------------------------------------------------- 1 6 C 0.606735 0.000000 0.399364 2 6 C -0.606735 0.000000 -0.399364 3 6 C 1.842239 0.000000 -0.118974 4 6 C -1.842239 0.000000 0.118974 5 1 H 0.480339 0.000000 1.475790 6 1 H -0.480339 0.000000 -1.475790 7 1 H 1.997781 0.000000 -1.190096 8 1 H -1.997781 0.000000 1.190096 9 1 H 2.718198 0.000000 0.512571 10 1 H -2.718198 0.000000 -0.512571 ----------------------------------------------------------------------- Nuclear repulsion : 103.887802666 Atomic Basis set ---------------- ----------------------------------------------------------------------- # Angular Coordinates (Bohr) Exponents Coefficients Momentum X Y Z ----------------------------------------------------------------------- 1-4 S 1.1466 0.0000 0.7547 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 1.1466 0.0000 0.7547 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 1.1466 0.0000 0.7547 5.50000000e-01 1.00000000e+00 1.51000000e-01 1.00000000e+00 ----------------------------------------------------------------------- 26-29 S -1.1466 0.0000 -0.7547 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 -1.1466 0.0000 -0.7547 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 -1.1466 0.0000 -0.7547 5.50000000e-01 1.00000000e+00 1.51000000e-01 1.00000000e+00 ----------------------------------------------------------------------- 51-54 S 3.4813 0.0000 -0.2248 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 ----------------------------------------------------------------------- 55-63 P 3.4813 0.0000 -0.2248 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 ----------------------------------------------------------------------- 64-75 D 3.4813 0.0000 -0.2248 5.50000000e-01 1.00000000e+00 1.51000000e-01 1.00000000e+00 ----------------------------------------------------------------------- 76-79 S -3.4813 0.0000 0.2248 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 ----------------------------------------------------------------------- 80-88 P -3.4813 0.0000 0.2248 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 ----------------------------------------------------------------------- 89-100D -3.4813 0.0000 0.2248 5.50000000e-01 1.00000000e+00 1.51000000e-01 1.00000000e+00 ----------------------------------------------------------------------- 101-103S 0.9077 0.0000 2.7888 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 0.9077 0.0000 2.7888 7.27000000e-01 1.00000000e+00 1.41000000e-01 1.00000000e+00 ----------------------------------------------------------------------- 110-112S -0.9077 0.0000 -2.7888 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 -0.9077 0.0000 -2.7888 7.27000000e-01 1.00000000e+00 1.41000000e-01 1.00000000e+00 ----------------------------------------------------------------------- 119-121S 3.7753 0.0000 -2.2490 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 ----------------------------------------------------------------------- 122-127P 3.7753 0.0000 -2.2490 7.27000000e-01 1.00000000e+00 1.41000000e-01 1.00000000e+00 ----------------------------------------------------------------------- 128-130S -3.7753 0.0000 2.2490 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 ----------------------------------------------------------------------- 131-136P -3.7753 0.0000 2.2490 7.27000000e-01 1.00000000e+00 1.41000000e-01 1.00000000e+00 ----------------------------------------------------------------------- 137-139S 5.1367 0.0000 0.9686 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 ----------------------------------------------------------------------- 140-145P 5.1367 0.0000 0.9686 7.27000000e-01 1.00000000e+00 1.41000000e-01 1.00000000e+00 ----------------------------------------------------------------------- 146-148S -5.1367 0.0000 -0.9686 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 ----------------------------------------------------------------------- 149-154P -5.1367 0.0000 -0.9686 7.27000000e-01 1.00000000e+00 1.41000000e-01 1.00000000e+00 ----------------------------------------------------------------------- 2166 significant shell pairs computed in 0.180871 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 94 100 101 102 103 106 109 110 111 112 115 118 119 120 121 124 127 128 129 130 133 136 137 138 139 142 145 146 147 148 151 Computed ERIs in 84.624494 seconds Scaling integrals by 1.0000000000000000 Total CPU time for reading integrals = 47.972 seconds ************************************************ | Restricted Hartree-Fock calculation | ************************************************ ---------------------------------------------------- | RHF calculation | ---------------------------------------------------- | # | HF energy | Conv | HL Gap | ---------------------------------------------------- | 1 | -88.9183376749 | 0.705733 | 0.011456 | | 2 | -189.3782429817 | 0.786360 | 0.096072 | | 3 | -153.2065319599 | 0.439665 | 0.223967 | | 4 | -154.4045535219 | 0.279757 | 0.252930 | | 5 | -154.1925050919 | 0.286113 | 0.249620 | | 6 | -158.8432714107 | 0.287529 | 0.383318 | | 7 | -154.5475452407 | 0.025190 | 0.354386 | | 8 | -154.9164538759 | 0.004711 | 0.360623 | | 9 | -154.9457060758 | 0.000962 | 0.360696 | | 10 | -154.9424120979 | 0.000233 | 0.360863 | | 11 | -154.9410121266 | 0.000045 | 0.360927 | | 12 | -154.9405716529 | 0.000012 | 0.360920 | | 13 | -154.9407031928 | 0.000005 | 0.360923 | | 14 | -154.9406778504 | 0.000002 | 0.360922 | | 15 | -154.9406735579 | 0.000001 | 0.360921 | | 16 | -154.9406777830 | 0.000000 | 0.360921 | | 17 | -154.9406756752 | 0.000000 | 0.360921 | ---------------------------------------------------- ----------------------------------------- Summary ----------------------------------------- One-electron energy = -413.0399347801 Kinetic energy = 154.6741249927 Potential energy = -567.7140597728 ----------------------------------------- Two-electron energy = 154.2114489136 Coulomb energy = 177.0288187867 Exchange energy = -22.8173698732 ----------------------------------------- Electronic energy = -258.8284858665 Nuclear repulsion = 103.8878101913 Hartree-Fock energy = -154.9406756752 ----------------------------------------- HF HOMO energy (eV) = -8.789367 HF LUMO energy (eV) = 1.031801 HF HOMO-LUMO gap (eV) = 9.821168 ----------------------------------------- --------------------------------------- MO coefficients --------------------------------------- 1 2 3 4 5 1 -0.70607614 0.70559416 -0.05964457 -0.06643064 -0.01911649 2 -0.00924811 0.00893623 -0.00044627 -0.00043130 0.51358991 3 0.00425616 -0.00857992 0.00304964 -0.01100038 -0.01611297 4 0.01051114 -0.02310919 0.00067521 -0.00294966 -0.09325397 5 0.00051183 0.00000666 0.00042152 0.00034120 -0.00622695 6 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 7 0.00027290 0.00010715 -0.00016149 -0.00017271 -0.08177986 8 0.00051054 0.01716785 0.00277485 0.00622201 -0.03772079 9 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 10 0.00132343 0.00339084 -0.00224997 0.00129589 -0.01135377 11 0.00351203 0.00156141 -0.00061681 0.00702138 -0.02921060 12 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 13 -0.00210523 0.00481057 0.00007916 0.00146772 -0.01103476 14 0.00081320 -0.00088137 0.00032756 0.00010448 0.02088897 15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 16 0.00004463 -0.00008194 -0.00013790 -0.00012243 0.00311355 17 0.00135817 -0.00134870 0.00015580 0.00017150 -0.00975137 18 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 19 0.00123874 -0.00097946 -0.00007325 0.00003792 -0.00103722 20 0.00059648 0.00211224 -0.00053521 -0.00202845 0.03384776 21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 22 0.00025331 -0.00523862 -0.00074126 -0.00194841 0.02142187 23 -0.00174414 0.00233026 -0.00033826 -0.00110063 -0.01092724 24 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 25 -0.00288754 0.00149697 0.00009679 -0.00190041 -0.06293042 26 -0.70607613 -0.70559416 -0.05964460 0.06643062 -0.01911649 27 -0.00924811 -0.00893623 -0.00044627 0.00043130 0.51358991 28 0.00425616 0.00857992 0.00304963 0.01100038 -0.01611296 29 0.01051114 0.02310919 0.00067521 0.00294966 -0.09325398 30 -0.00051183 0.00000666 -0.00042152 0.00034120 0.00622695 31 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 32 -0.00027290 0.00010715 0.00016149 -0.00017271 0.08177986 33 -0.00051054 0.01716785 -0.00277485 0.00622201 0.03772079 34 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 35 -0.00132343 0.00339084 0.00224997 0.00129589 0.01135377 36 -0.00351203 0.00156141 0.00061681 0.00702138 0.02921060 37 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 38 0.00210523 0.00481057 -0.00007916 0.00146772 0.01103476 39 0.00081320 0.00088137 0.00032756 -0.00010448 0.02088897 40 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 41 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-13.14728592 14.09570529 18.35947566 80 0.01066672 0.29437758 -0.13671363 -0.07589417 81 0.00000000 0.00000000 0.00000000 0.00000000 82 0.04203589 -0.07442350 0.07640829 0.02517979 83 -10.04326849 -4.92878864 3.86101088 -8.75733645 84 0.00000000 0.00000000 0.00000000 0.00000000 85 3.08095327 1.41616905 -0.94571638 5.00151434 86 0.78048499 -2.89629735 3.66930128 4.26545900 87 0.00000000 0.00000000 0.00000000 0.00000000 88 -1.35504174 1.40873176 -2.51247843 1.11443688 89 1.30391494 1.02848102 -1.90709170 -0.31543346 90 0.00000000 0.00000000 0.00000000 0.00000000 91 0.02214070 -0.23712004 -0.07514664 0.25189257 92 1.65964947 0.76784048 -1.77309860 0.06565010 93 0.00000000 0.00000000 0.00000000 0.00000000 94 1.71627253 0.66720529 -1.83845929 -0.04065851 95 1.94024943 0.23420890 -4.69957019 -1.63628812 96 0.00000000 0.00000000 0.00000000 0.00000000 97 1.29704956 0.73305464 -0.45636547 1.53797682 98 2.72983695 1.70432888 -4.22357124 -1.20224841 99 0.00000000 0.00000000 0.00000000 0.00000000 100 4.04816417 1.82812800 -5.75001943 -0.11869436 101 -0.33360644 0.30784519 0.02811006 -0.02579747 102 -2.09704566 4.75511937 2.67041656 7.87725243 103 -1.20847710 1.43974496 -2.42471409 3.73449071 104 -0.02073299 -0.05497684 -0.04575904 0.03784014 105 0.00000000 0.00000000 0.00000000 0.00000000 106 0.14195028 -0.21393693 -0.03738000 -0.08598321 107 -0.16250764 0.09028173 -0.06257115 -0.75244298 108 0.00000000 0.00000000 0.00000000 0.00000000 109 0.40350009 -1.14412641 -0.90017761 -1.92695945 110 -0.33360644 0.30784519 -0.02811006 0.02579747 111 -2.09704566 4.75511936 -2.67041656 -7.87725243 112 -1.20847710 1.43974496 2.42471409 -3.73449071 113 0.02073299 0.05497684 -0.04575904 0.03784014 114 0.00000000 0.00000000 0.00000000 0.00000000 115 -0.14195028 0.21393693 -0.03738000 -0.08598321 116 0.16250764 -0.09028173 -0.06257115 -0.75244298 117 0.00000000 0.00000000 0.00000000 0.00000000 118 -0.40350009 1.14412640 -0.90017761 -1.92695945 119 -0.33840178 0.16803878 -0.25029959 0.38355988 120 -7.26697989 -0.50734028 -6.77796851 3.32903141 121 0.96442627 -0.77109941 -2.19555178 0.79342368 122 0.00512736 -0.08421963 0.02493288 -0.07877596 123 0.00000000 0.00000000 0.00000000 0.00000000 124 -0.21789865 -0.02807584 -0.14420055 -0.01656959 125 0.67141365 -0.01248687 0.08230756 -0.29101549 126 0.00000000 0.00000000 0.00000000 0.00000000 127 -1.73764853 0.01262515 -1.68595670 0.47827409 128 -0.33840178 0.16803878 0.25029959 -0.38355988 129 -7.26697989 -0.50734027 6.77796851 -3.32903142 130 0.96442627 -0.77109941 2.19555178 -0.79342367 131 -0.00512736 0.08421963 0.02493288 -0.07877596 132 0.00000000 0.00000000 0.00000000 0.00000000 133 0.21789865 0.02807584 -0.14420055 -0.01656959 134 -0.67141365 0.01248687 0.08230756 -0.29101549 135 0.00000000 0.00000000 0.00000000 0.00000000 136 1.73764853 -0.01262515 -1.68595670 0.47827409 137 -0.27223317 0.18014161 -0.45421090 0.24317211 138 -8.92880748 -0.68544276 -7.81009428 1.27447585 139 0.34716251 -0.57441296 -0.97890142 -1.60617883 140 0.10084397 -0.07733117 0.17362642 0.03465276 141 0.00000000 0.00000000 0.00000000 0.00000000 142 0.05885893 0.04336768 0.14365203 0.03232155 143 1.87367684 0.06452024 1.66382239 0.12961175 144 0.00000000 0.00000000 0.00000000 0.00000000 145 1.21168370 0.18112302 0.98013257 -0.22993750 146 -0.27223317 0.18014161 0.45421090 -0.24317211 147 -8.92880748 -0.68544275 7.81009428 -1.27447585 148 0.34716251 -0.57441296 0.97890142 1.60617883 149 -0.10084397 0.07733117 0.17362642 0.03465276 150 0.00000000 0.00000000 0.00000000 0.00000000 151 -0.05885893 -0.04336768 0.14365203 0.03232155 152 -1.87367684 -0.06452024 1.66382239 0.12961175 153 0.00000000 0.00000000 0.00000000 0.00000000 154 -1.21168370 -0.18112302 0.98013257 -0.22993750 --------------------------------------- MO energies --------------------------------------- 1 1 -11.24762097 2 -11.24677947 3 -11.23796857 4 -11.23796193 5 -1.09585297 6 -1.00319832 7 -0.83012355 8 -0.75730320 9 -0.64588134 10 -0.63754008 11 -0.55821437 12 -0.54621798 13 -0.49637637 14 -0.44447602 15 -0.32300330 16 0.03791798 17 0.04240861 18 0.04572571 19 0.06327405 20 0.06739261 21 0.08484137 22 0.08660270 23 0.11167336 24 0.12833120 25 0.12975677 26 0.13617000 27 0.14764125 28 0.14788471 29 0.16465684 30 0.16687424 31 0.17410801 32 0.19146882 33 0.19625453 34 0.20646111 35 0.21638855 36 0.24824872 37 0.25411685 38 0.25806298 39 0.29360152 40 0.31004152 41 0.32561964 42 0.33821397 43 0.34697400 44 0.35662321 45 0.38447789 46 0.38828225 47 0.40028770 48 0.41476633 49 0.43258854 50 0.44643396 51 0.44645504 52 0.45173798 53 0.46703627 54 0.51443448 55 0.51559867 56 0.52014344 57 0.52073523 58 0.55506042 59 0.56379904 60 0.57719183 61 0.58718948 62 0.59125004 63 0.61981005 64 0.62626036 65 0.62947157 66 0.63496326 67 0.63811241 68 0.66993838 69 0.68069830 70 0.68732281 71 0.68753161 72 0.68808969 73 0.70773026 74 0.71553399 75 0.73098294 76 0.77125325 77 0.82555205 78 0.82708984 79 0.83144640 80 0.83369243 81 0.85799199 82 0.87281509 83 0.88234599 84 0.89371434 85 0.90365123 86 0.91289100 87 0.94909084 88 0.95380924 89 0.96069349 90 1.00210097 91 1.02833856 92 1.05814679 93 1.06881796 94 1.20950744 95 1.27675400 96 1.29015171 97 1.30788771 98 1.33213121 99 1.44109910 100 1.46127096 101 1.47852727 102 1.54018886 103 1.55159109 104 1.59001593 105 1.59593341 106 1.63246934 107 1.68492804 108 1.68718136 109 1.72146534 110 1.72868677 111 1.76860272 112 1.77484567 113 1.79370061 114 1.81944941 115 1.84370871 116 1.86799020 117 1.94013626 118 1.95519625 119 2.00679568 120 2.01238563 121 2.04537417 122 2.07936134 123 2.08734293 124 2.13925636 125 2.14871996 126 2.16232174 127 2.16534052 128 2.22735144 129 2.23568623 130 2.29622625 131 2.30171187 132 2.32334841 133 2.34469804 134 2.45633553 135 2.51660843 136 2.51973830 137 2.53496507 138 2.55142645 139 2.70793564 140 2.71512259 141 2.77881154 142 2.79150128 143 2.84180187 144 2.86886667 145 2.91489811 146 2.99693743 147 3.24005489 148 3.41002108 149 3.59222606 150 3.64892457 151 5.33022256 152 5.62416603 153 5.72596938 154 6.07633171 Total CPU time for RHF = 11.341 seconds AO to MO transformation... Please be patient Total CPU time for AO to MO transformation = 296.259 seconds ************************************************ | One-shot G0W0 calculation | ************************************************ *** Quasiparticle energies obtained by linearization *** ------------------------------------------------------------- | RPA@G0W0 calculation: singlet manifold | ------------------------------------------------------------- | State | Excitation energy (au) | Excitation energy (eV) | ------------------------------------------------------------- | 1 | 0.361759 | 9.843952 | | 2 | 0.366037 | 9.960365 | | 3 | 0.369004 | 10.041104 | | 4 | 0.386444 | 10.515682 | | 5 | 0.390643 | 10.629950 | | 6 | 0.409717 | 11.148964 | | 7 | 0.428265 | 11.653682 | | 8 | 0.439864 | 11.969297 | | 9 | 0.451828 | 12.294873 | | 10 | 0.461342 | 12.553748 | | 11 | 0.472802 | 12.865589 | | 12 | 0.478907 | 13.031737 | | 13 | 0.483429 | 13.154762 | | 14 | 0.484520 | 13.184454 | | 15 | 0.487065 | 13.253719 | | 16 | 0.488824 | 13.301578 | | 17 | 0.490513 | 13.347532 | | 18 | 0.490964 | 13.359817 | | 19 | 0.500320 | 13.614408 | | 20 | 0.507909 | 13.820912 | | 21 | 0.512149 | 13.936285 | | 22 | 0.515633 | 14.031085 | | 23 | 0.530910 | 14.446784 | | 24 | 0.531342 | 14.458547 | | 25 | 0.535163 | 14.562517 | | 26 | 0.539148 | 14.670962 | | 27 | 0.540283 | 14.701853 | | 28 | 0.543127 | 14.779233 | | 29 | 0.547245 | 14.891291 | | 30 | 0.547985 | 14.911426 | | 31 | 0.560421 | 15.249825 | | 32 | 0.564293 | 15.355206 | ------------------------------------------------------------- ------------------------------------------------------------------------------- One-shot G0W0 calculation ------------------------------------------------------------------------------- | # | e_HF (eV) | Sigma_c (eV) | Z | e_QP (eV) | ------------------------------------------------------------------------------- | 1 | -306.063356 | 11.301485 | 0.821836 | -296.775384 | | 2 | -306.040458 | 11.297208 | 0.821953 | -296.754680 | | 3 | -305.800701 | 11.353640 | 0.808976 | -296.615875 | | 4 | -305.800520 | 11.353481 | 0.809002 | -296.615528 | | 5 | -29.819678 | 3.977457 | 0.512888 | -27.779689 | | 6 | -27.298417 | 3.436186 | 0.683321 | -24.950401 | | 7 | -22.588812 | 2.232818 | 0.868363 | -20.649917 | | 8 | -20.607270 | 1.635529 | 0.893847 | -19.145357 | | 9 | -17.575327 | 1.246813 | 0.908440 | -16.442671 | | 10 | -17.348349 | 1.190690 | 0.907139 | -16.268228 | | 11 | -15.189787 | 1.039562 | 0.920919 | -14.232435 | | 12 | -14.863348 | 0.770810 | 0.922064 | -14.152612 | | 13 | -13.507089 | 0.653880 | 0.928291 | -12.900098 | | 14 | -12.094809 | 0.341961 | 0.916129 | -11.781529 | | 15 | -8.789367 | -0.238451 | 0.932509 | -9.011725 | | 16 | 1.031801 | -0.162007 | 0.993404 | 0.870863 | | 17 | 1.153997 | -0.122233 | 0.994817 | 1.032398 | | 18 | 1.244260 | -0.138176 | 0.994671 | 1.106820 | | 19 | 1.721775 | -0.088423 | 0.996260 | 1.633683 | | 20 | 1.833846 | -0.106237 | 0.995735 | 1.728062 | | 21 | 2.308651 | -0.741264 | 0.964354 | 1.593811 | | 22 | 2.356580 | -0.065564 | 0.997297 | 2.291193 | | 23 | 3.038787 | -0.355036 | 0.985777 | 2.688800 | | 24 | 3.492070 | -0.180607 | 0.992916 | 3.312742 | | 25 | 3.530862 | -0.646739 | 0.971259 | 2.902710 | | 26 | 3.705374 | -0.238754 | 0.990777 | 3.468822 | | 27 | 4.017523 | -0.326100 | 0.987307 | 3.695562 | | 28 | 4.024148 | -0.306003 | 0.987548 | 3.721956 | | 29 | 4.480541 | -0.356850 | 0.986936 | 4.128353 | | 30 | 4.540879 | -0.387676 | 0.985584 | 4.158792 | | 31 | 4.737720 | -0.321542 | 0.986667 | 4.420465 | | 32 | 5.210132 | -0.326941 | 0.987131 | 4.887399 | | 33 | 5.340358 | -0.566208 | 0.975755 | 4.787878 | | 34 | 5.618093 | -0.219546 | 0.991323 | 5.400452 | | 35 | 5.888232 | -0.319743 | 0.987323 | 5.572542 | | 36 | 6.755192 | -0.480598 | 0.979538 | 6.284428 | | 37 | 6.914872 | -0.467690 | 0.981394 | 6.455884 | | 38 | 7.022251 | -1.434353 | 0.941880 | 5.671264 | | 39 | 7.989304 | -0.419137 | 0.983850 | 7.576936 | | 40 | 8.436659 | -0.649160 | 0.975650 | 7.803307 | | 41 | 8.860562 | -0.838450 | 0.969849 | 8.047392 | | 42 | 9.203271 | -0.743570 | 0.970329 | 8.481763 | | 43 | 9.441643 | -0.973294 | 0.966002 | 8.501439 | | 44 | 9.704212 | -0.752083 | 0.968726 | 8.975649 | | 45 | 10.462176 | -0.951323 | 0.965393 | 9.543776 | | 46 | 10.565698 | -0.787103 | 0.964314 | 9.806684 | | 47 | 10.892383 | -0.704834 | 0.972423 | 10.206986 | | 48 | 11.286367 | -0.812972 | 0.968892 | 10.498684 | | 49 | 11.771334 | -0.876444 | 0.963540 | 10.926845 | | 50 | 12.148087 | -0.753450 | 0.969372 | 11.417713 | | 51 | 12.148660 | -0.788464 | 0.968292 | 11.385197 | | 52 | 12.292416 | -0.855569 | 0.955499 | 11.474921 | | 53 | 12.708704 | -0.937633 | 0.960821 | 11.807808 | | 54 | 13.998475 | -0.922477 | 0.952170 | 13.120120 | | 55 | 14.030155 | -1.051726 | 0.900340 | 13.083243 | | 56 | 14.153824 | -1.376554 | 0.896403 | 12.919877 | | 57 | 14.169927 | -0.899447 | 0.905830 | 13.355181 | | 58 | 15.103963 | -1.302282 | 0.930612 | 13.892045 | | 59 | 15.341753 | -0.753877 | 0.938058 | 14.634573 | | 60 | 15.706190 | -1.004204 | 0.916948 | 14.785387 | | 61 | 15.978240 | -0.873414 | 0.899179 | 15.192885 | | 62 | 16.088733 | -1.059898 | 0.890852 | 15.144520 | | 63 | 16.865891 | -1.355199 | 0.732923 | 15.872634 | | 64 | 17.041412 | -0.937660 | 0.825971 | 16.266933 | | 65 | 17.128794 | -0.936433 | 0.911597 | 16.275144 | | 66 | 17.278230 | -0.860591 | 0.878414 | 16.522275 | | 67 | 17.363923 | -1.180500 | 0.825702 | 16.389182 | | 68 | 18.229952 | -1.870545 | 0.848007 | 16.643716 | | 69 | 18.522744 | -1.082238 | 0.599765 | 17.873656 | | 70 | 18.703006 | -1.051464 | 0.602377 | 18.069628 | | 71 | 18.708688 | -1.079396 | 0.846057 | 17.795458 | | 72 | 18.723874 | -1.113589 | 0.749990 | 17.888694 | | 73 | 19.258321 | -1.256554 | 0.822490 | 18.224819 | | 74 | 19.470672 | -1.529437 | 0.726358 | 18.359753 | | 75 | 19.891059 | -1.063731 | 0.746282 | 19.097215 | | 76 | 20.986870 | -1.533390 | 0.740318 | 19.851673 | | 77 | 22.464415 | -1.736663 | 0.678457 | 21.286164 | | 78 | 22.506261 | -1.849421 | 0.589427 | 21.416163 | | 79 | 22.624809 | -1.801753 | 0.468816 | 21.780118 | | 80 | 22.685926 | -1.182946 | 0.689566 | 21.870207 | | 81 | 23.347151 | -1.833383 | 0.649070 | 22.157157 | | 82 | 23.750508 | -2.035982 | 0.549626 | 22.631479 | | 83 | 24.009857 | -1.555397 | 0.496114 | 23.238204 | | 84 | 24.319206 | -1.487018 | 0.668939 | 23.324482 | | 85 | 24.589602 | -1.681699 | 0.609217 | 23.565082 | | 86 | 24.841029 | -1.501901 | 0.625330 | 23.901846 | | 87 | 25.826077 | -1.702397 | 0.577812 | 24.842411 | | 88 | 25.954472 | -1.789096 | 0.317750 | 25.385986 | | 89 | 26.141801 | -2.032781 | 0.562840 | 24.997670 | | 90 | 27.268556 | -1.814230 | 0.417308 | 26.511463 | | 91 | 27.982517 | -1.570592 | 0.503237 | 27.192138 | | 92 | 28.793641 | -2.808280 | 0.439434 | 27.559588 | | 93 | 29.084018 | -2.442322 | 0.399075 | 28.109349 | | 94 | 32.912374 | -2.799950 | 0.312192 | 32.038252 | | 95 | 34.742246 | -2.392407 | 0.273440 | 34.088065 | | 96 | 35.106816 | -2.457859 | 0.332484 | 34.289617 | | 97 | 35.589437 | -2.713794 | 0.262654 | 34.876649 | | 98 | 36.249137 | -2.753272 | 0.308760 | 35.399035 | | 99 | 39.214304 | -2.853685 | 0.268230 | 38.448860 | | 100 | 39.763208 | -2.459443 | 0.232515 | 39.191351 | | 101 | 40.232776 | -2.443063 | 0.227837 | 39.676156 | | 102 | 41.910674 | -1.934177 | 0.224386 | 41.476672 | | 103 | 42.220944 | -2.546947 | 0.161334 | 41.810036 | | 104 | 43.266537 | -2.135085 | 0.196043 | 42.847969 | | 105 | 43.427560 | -2.206327 | 0.215970 | 42.951060 | | 106 | 44.421754 | -2.073416 | 0.170774 | 44.067667 | | 107 | 45.849227 | -2.302000 | 0.177912 | 45.439673 | | 108 | 45.910543 | -2.544749 | 0.170125 | 45.477617 | | 109 | 46.843458 | -2.061228 | 0.196005 | 46.439446 | | 110 | 47.039963 | -2.178425 | 0.188799 | 46.628679 | | 111 | 48.126131 | -2.480777 | 0.173392 | 47.695985 | | 112 | 48.296011 | -2.071914 | 0.163700 | 47.956838 | | 113 | 48.809080 | -2.248352 | 0.189385 | 48.383275 | | 114 | 49.509740 | -2.605669 | 0.163334 | 49.084147 | | 115 | 50.169869 | -2.210443 | 0.158560 | 49.819381 | | 116 | 50.830602 | -2.107766 | 0.125861 | 50.565316 | | 117 | 52.793797 | -2.806149 | 0.126941 | 52.437582 | | 118 | 53.203600 | -2.783480 | 0.116810 | 52.878462 | | 119 | 54.607692 | -2.500463 | 0.133438 | 54.274034 | | 120 | 54.759802 | -2.982675 | 0.101533 | 54.456962 | | 121 | 55.657466 | -2.728378 | 0.137685 | 55.281809 | | 122 | 56.582304 | -2.626445 | 0.130659 | 56.239135 | | 123 | 56.799494 | -2.100136 | 0.128714 | 56.529178 | | 124 | 58.212131 | -2.406260 | 0.143493 | 57.866850 | | 125 | 58.469648 | -2.229566 | 0.165350 | 58.100990 | | 126 | 58.839772 | -3.486523 | 0.099504 | 58.492847 | | 127 | 58.921917 | -2.967396 | 0.114130 | 58.583248 | | 128 | 60.609320 | -3.070682 | 0.129923 | 60.210367 | | 129 | 60.836121 | -2.321827 | 0.141874 | 60.506714 | | 130 | 62.483499 | -2.531292 | 0.148259 | 62.108213 | | 131 | 62.632770 | -3.858316 | 0.103612 | 62.233004 | | 132 | 63.221530 | -2.289428 | 0.111012 | 62.967376 | | 133 | 63.802484 | -2.887260 | 0.120571 | 63.454365 | | 134 | 66.840294 | -2.737467 | 0.081922 | 66.616036 | | 135 | 68.480404 | -3.282156 | 0.116266 | 68.098800 | | 136 | 68.565571 | -2.923520 | 0.108935 | 68.247098 | | 137 | 68.979913 | -2.549533 | 0.133642 | 68.639187 | | 138 | 69.427850 | -3.386189 | 0.088933 | 69.126707 | | 139 | 73.686682 | -3.131690 | 0.063854 | 73.486710 | | 140 | 73.882249 | -3.149616 | 0.095300 | 73.582090 | | 141 | 75.615314 | -2.966204 | 0.087430 | 75.355978 | | 142 | 75.960619 | -2.992475 | 0.084697 | 75.707165 | | 143 | 77.329368 | -3.460099 | 0.089653 | 77.019160 | | 144 | 78.065838 | -3.222541 | 0.090789 | 77.773267 | | 145 | 79.318418 | -3.798834 | 0.066878 | 79.064358 | | 146 | 81.550821 | -2.948557 | 0.069838 | 81.344900 | | 147 | 88.166384 | -3.021924 | 0.057704 | 87.992006 | | 148 | 92.791400 | -3.144323 | 0.057692 | 92.609999 | | 149 | 97.749450 | -3.547922 | 0.044466 | 97.591689 | | 150 | 99.292295 | -2.577349 | 0.060395 | 99.136636 | | 151 | 145.042744 | -1.080803 | 0.160714 | 144.869043 | | 152 | 153.041353 | -0.728918 | 0.190318 | 152.902627 | | 153 | 155.811563 | -1.965548 | 0.149308 | 155.518090 | | 154 | 165.345408 | -1.632605 | 0.171987 | 165.064622 | ------------------------------------------------------------------------------- G0W0 HOMO energy (eV): -9.011725 G0W0 LUMO energy (eV): 0.870863 G0W0 HOMO-LUMO gap (eV): 9.882588 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- Tr@RPA@G0W0 correlation energy (singlet) = -0.7157271107 Tr@RPA@G0W0 correlation energy (triplet) = 0.0000000000 Tr@RPA@G0W0 correlation energy = -0.7157271107 Tr@RPA@G0W0 total energy = -155.6564027859 ------------------------------------------------------------------------------- ------------------------------------------------------------- | BSE calculation: singlet manifold | ------------------------------------------------------------- | State | Excitation energy (au) | Excitation energy (eV) | ------------------------------------------------------------- | 1 | 0.229750 | 6.251826 | | 2 | 0.235020 | 6.395211 | | 3 | 0.247505 | 6.734966 | | 4 | 0.253019 | 6.884998 | | 5 | 0.275412 | 7.494339 | | 6 | 0.280142 | 7.623041 | | 7 | 0.281089 | 7.648816 | | 8 | 0.284154 | 7.732222 | | 9 | 0.309950 | 8.434164 | | 10 | 0.311612 | 8.479384 | | 11 | 0.318346 | 8.662640 | | 12 | 0.318953 | 8.679166 | | 13 | 0.320860 | 8.731051 | | 14 | 0.325910 | 8.868453 | | 15 | 0.338052 | 9.198866 | | 16 | 0.339996 | 9.251758 | | 17 | 0.340267 | 9.259147 | | 18 | 0.347412 | 9.453571 | | 19 | 0.348617 | 9.486346 | | 20 | 0.356623 | 9.704213 | | 21 | 0.359394 | 9.779603 | | 22 | 0.360686 | 9.814763 | | 23 | 0.360890 | 9.820318 | | 24 | 0.364840 | 9.927792 | | 25 | 0.368214 | 10.019603 | | 26 | 0.375570 | 10.219778 | | 27 | 0.376296 | 10.239541 | | 28 | 0.379855 | 10.336376 | | 29 | 0.380328 | 10.349240 | | 30 | 0.385427 | 10.487994 | | 31 | 0.385722 | 10.496024 | | 32 | 0.387159 | 10.535144 | ------------------------------------------------------------- -------------------------------- Excitation n. 1: 6.251826 eV -------------------------------- 15 -> 21 = 0.694662 15 -> 33 = 0.106934 -------------------------------- Excitation n. 2: 6.395211 eV -------------------------------- 15 -> 16 = -0.663557 15 -> 20 = 0.093552 15 -> 29 = -0.144716 15 -> 31 = 0.120752 -------------------------------- Excitation n. 3: 6.734966 eV -------------------------------- 15 -> 17 = -0.116358 15 -> 18 = 0.653184 15 -> 24 = -0.080057 15 -> 30 = 0.203611 -------------------------------- Excitation n. 4: 6.884998 eV -------------------------------- 14 -> 16 = -0.101287 15 -> 17 = -0.644557 15 -> 18 = -0.124407 15 -> 27 = -0.224421 -------------------------------- Excitation n. 5: 7.494339 eV -------------------------------- 15 -> 23 = -0.671231 15 -> 38 = -0.201874 -------------------------------- Excitation n. 6: 7.623041 eV -------------------------------- 15 -> 16 = -0.119130 15 -> 19 = -0.082583 15 -> 20 = -0.647766 15 -> 29 = 0.156822 15 -> 31 = 0.082307 15 -> 37 = -0.085835 -------------------------------- Excitation n. 7: 7.648816 eV -------------------------------- 14 -> 18 = -0.075999 15 -> 19 = 0.659359 15 -> 20 = -0.093300 15 -> 32 = 0.182560 -------------------------------- Excitation n. 8: 7.732222 eV -------------------------------- 15 -> 25 = 0.698684 -------------------------------- Excitation n. 9: 8.434164 eV -------------------------------- 15 -> 19 = 0.086525 15 -> 26 = -0.652395 15 -> 29 = -0.102046 15 -> 31 = -0.166406 15 -> 37 = -0.114968 -------------------------------- Excitation n. 10: 8.479384 eV -------------------------------- 14 -> 19 = -0.080346 15 -> 17 = -0.104309 15 -> 22 = 0.595193 15 -> 24 = 0.234769 15 -> 27 = 0.140721 15 -> 35 = -0.157979 --------------------------------------------------------------------------------------------------- First-order dynamical correction to static Bethe-Salpeter excitation energies --------------------------------------------------------------------------------------------------- BSE neutral excitation must be lower than the GW gap = 9.882588 eV --------------------------------------------------------------------------------------------------- # Static (eV) Dynamic (eV) Correction (eV) Renorm. (eV) --------------------------------------------------------------------------------------------------- 1 6.251826 6.134492 -0.117335 1.018740 2 6.395211 6.366378 -0.028833 1.003976 3 6.734966 6.707830 -0.027136 1.003496 4 6.884998 6.858320 -0.026679 1.003480 5 7.494339 7.432860 -0.061480 1.008716 6 7.623041 7.602533 -0.020508 1.002684 7 7.648816 7.627181 -0.021636 1.002875 8 7.732222 7.666335 -0.065887 1.010448 9 8.434164 8.394560 -0.039604 1.005336 10 8.479384 8.453447 -0.025937 1.003140 --------------------------------------------------------------------------------------------------- ------------------------------------------------------------- | BSE calculation: triplet manifold | ------------------------------------------------------------- | State | Excitation energy (au) | Excitation energy (eV) | ------------------------------------------------------------- | 1 | 0.135188 | 3.678644 | | 2 | 0.202573 | 5.512304 | | 3 | 0.231236 | 6.292242 | | 4 | 0.245929 | 6.692081 | | 5 | 0.249321 | 6.784376 | | 6 | 0.264028 | 7.184558 | | 7 | 0.278384 | 7.575221 | | 8 | 0.279901 | 7.616502 | | 9 | 0.280823 | 7.641581 | | 10 | 0.302213 | 8.223625 | | 11 | 0.302700 | 8.236896 | | 12 | 0.307123 | 8.357246 | | 13 | 0.309291 | 8.416238 | | 14 | 0.316863 | 8.622268 | | 15 | 0.333304 | 9.069676 | | 16 | 0.335960 | 9.141938 | | 17 | 0.337140 | 9.174034 | | 18 | 0.337610 | 9.186834 | | 19 | 0.340324 | 9.260679 | | 20 | 0.343859 | 9.356884 | | 21 | 0.344118 | 9.363927 | | 22 | 0.344610 | 9.377323 | | 23 | 0.346937 | 9.440644 | | 24 | 0.353207 | 9.611250 | | 25 | 0.353652 | 9.623372 | | 26 | 0.366427 | 9.970975 | | 27 | 0.366904 | 9.983955 | | 28 | 0.366972 | 9.985828 | | 29 | 0.373254 | 10.156754 | | 30 | 0.373661 | 10.167821 | | 31 | 0.374760 | 10.197750 | | 32 | 0.379842 | 10.336025 | ------------------------------------------------------------- -------------------------------- Excitation n. 1: 3.678644 eV -------------------------------- 14 -> 23 = -0.080266 14 -> 38 = -0.148131 15 -> 21 = -0.584815 15 -> 25 = -0.309062 15 -> 33 = -0.206538 15 <- 21 = -0.080141 -------------------------------- Excitation n. 2: 5.512304 eV -------------------------------- 14 -> 21 = 0.430256 14 -> 25 = 0.215423 14 -> 33 = 0.164646 15 -> 23 = 0.320971 15 -> 38 = 0.365948 -------------------------------- Excitation n. 3: 6.292242 eV -------------------------------- 14 -> 17 = 0.070839 15 -> 16 = 0.651666 15 -> 20 = -0.095342 15 -> 29 = 0.154504 15 -> 31 = -0.143176 -------------------------------- Excitation n. 4: 6.692081 eV -------------------------------- 15 -> 17 = 0.154987 15 -> 18 = -0.638613 15 -> 24 = 0.085804 15 -> 30 = -0.211812 -------------------------------- Excitation n. 5: 6.784376 eV -------------------------------- 14 -> 16 = -0.115091 15 -> 17 = -0.619746 15 -> 18 = -0.165308 15 -> 27 = -0.249339 -------------------------------- Excitation n. 6: 7.184558 eV -------------------------------- 14 -> 28 = 0.089155 15 -> 21 = 0.320587 15 -> 25 = -0.619445 -------------------------------- Excitation n. 7: 7.575221 eV -------------------------------- 14 -> 18 = 0.074731 15 -> 16 = 0.128862 15 -> 19 = 0.074087 15 -> 20 = 0.637655 15 -> 26 = 0.094234 15 -> 29 = -0.161486 15 -> 31 = -0.078003 15 -> 37 = 0.101516 -------------------------------- Excitation n. 8: 7.616502 eV -------------------------------- 14 -> 18 = 0.081776 15 -> 19 = -0.650935 15 -> 20 = 0.089476 15 -> 26 = -0.094035 15 -> 32 = -0.191299 -------------------------------- Excitation n. 9: 7.641581 eV -------------------------------- 14 -> 21 = -0.343348 14 -> 25 = -0.189365 14 -> 33 = -0.130916 15 -> 23 = 0.559563 15 -> 38 = 0.090333 -------------------------------- Excitation n. 10: 8.223625 eV -------------------------------- 14 -> 36 = 0.074872 15 -> 19 = -0.123168 15 -> 26 = 0.621787 15 -> 29 = 0.092967 15 -> 31 = 0.201077 15 -> 37 = 0.128860 15 -> 48 = 0.073814 --------------------------------------------------------------------------------------------------- First-order dynamical correction to static Bethe-Salpeter excitation energies --------------------------------------------------------------------------------------------------- BSE neutral excitation must be lower than the GW gap = 9.882588 eV --------------------------------------------------------------------------------------------------- # Static (eV) Dynamic (eV) Correction (eV) Renorm. (eV) --------------------------------------------------------------------------------------------------- 1 3.678644 3.249421 -0.429224 1.031936 2 5.512304 5.007588 -0.504716 1.039661 3 6.292242 6.253122 -0.039120 1.004690 4 6.692081 6.658680 -0.033401 1.003936 5 6.784376 6.745884 -0.038492 1.004348 6 7.184558 7.119689 -0.064869 1.007474 7 7.575221 7.547544 -0.027677 1.003187 8 7.616502 7.589304 -0.027198 1.003329 9 7.641581 7.570218 -0.071363 1.006172 10 8.223625 8.164772 -0.058853 1.006423 --------------------------------------------------------------------------------------------------- ------------------------------------------------------------------------------- Tr@BSE@G0W0 correlation energy (singlet) = -0.5658842075 Tr@BSE@G0W0 correlation energy (triplet) = -0.1361898506 Tr@BSE@G0W0 correlation energy = -0.7020740580 Tr@BSE@G0W0 total energy = -155.6427497332 ------------------------------------------------------------------------------- Total CPU time for G0W0 = 12370.767 seconds Total CPU time for QuAcK = 12730.884 seconds