****************************************************************************************** * 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 79 0.00265735 -0.00273099 0.00195097 0.00087302 -0.04336840 80 -0.00154313 0.00149733 -0.00059450 -0.00068328 -0.12840327 81 0.00073450 -0.00072379 0.00034203 0.00029530 0.05965744 82 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 83 0.00078283 -0.00070221 0.00063582 0.00065880 -0.01200145 84 -0.00015883 0.00043983 -0.00035979 -0.00026348 -0.00018457 85 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 86 0.00036849 -0.00033282 0.00084296 0.00038095 -0.00523991 87 -0.00015115 -0.00006015 -0.00038738 -0.00025780 0.00262233 88 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 89 -0.00003991 0.00005916 -0.00032178 -0.00034978 -0.01028114 90 0.00010303 -0.00005726 0.00020666 0.00020833 0.00838327 91 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 92 0.00005352 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1.10252529 -0.52358485 21 1.01517623 -1.43358343 -3.88097374 22 0.00000000 0.00000000 0.00000000 23 -3.33597129 -0.27248572 -1.20706670 24 0.00000000 0.00000000 0.00000000 25 -2.96225552 -0.08401864 -1.04918845 26 2.16587445 0.05748611 -0.07139219 27 5.87036915 0.17396447 -0.23145379 28 -5.95259875 3.65704704 9.53463392 29 -6.25151021 -0.68534651 4.46304813 30 -0.29511950 0.02023230 -0.07146245 31 0.13610329 0.03084541 0.04051146 32 0.00000000 0.00000000 0.00000000 33 -3.35690680 -2.30179328 10.65039938 34 -1.49870483 0.84709710 0.89208618 35 0.00000000 0.00000000 0.00000000 36 -1.32034282 0.74692452 0.56175796 37 -1.11831380 -0.29997889 1.13833814 38 0.00000000 0.00000000 0.00000000 39 1.93290571 0.15102251 0.01540616 40 0.18754584 -0.05642854 0.02721441 41 0.00000000 0.00000000 0.00000000 42 1.88518594 0.06166650 -0.08193112 43 0.00000000 0.00000000 0.00000000 44 1.66233208 0.06421938 -0.10271091 45 3.01658836 1.10252529 0.52358485 46 -1.01517623 -1.43358343 3.88097374 47 0.00000000 0.00000000 0.00000000 48 3.33597129 -0.27248572 1.20706670 49 0.00000000 0.00000000 0.00000000 50 2.96225552 -0.08401864 1.04918845 51 0.29607176 -1.98337285 -2.09581693 52 1.15714228 -4.74389301 -5.11742740 53 0.54161923 6.54031985 5.33196194 54 2.54994517 0.90188950 1.19611822 55 0.03415667 -0.15512244 -0.17867654 56 0.01168557 0.04844333 0.09359959 57 0.00000000 0.00000000 0.00000000 58 -1.01299509 1.14546792 1.31902816 59 0.60645808 -0.47604786 -0.59125674 60 0.00000000 0.00000000 0.00000000 61 -0.83240968 0.28252723 0.06918343 62 0.60088004 0.08044698 -0.21601061 63 0.00000000 0.00000000 0.00000000 64 0.00050475 -1.63911610 -1.66490402 65 -0.07171339 0.02909843 -0.04215849 66 0.00000000 0.00000000 0.00000000 67 -0.07593315 -1.64019486 -1.63846328 68 0.00000000 0.00000000 0.00000000 69 -0.15925923 -1.58584079 -1.54700719 70 1.04050716 -3.34490348 -3.61200012 71 -0.33121808 0.00692627 0.13138119 72 0.00000000 0.00000000 0.00000000 73 0.75543101 -3.25877847 -3.64787426 74 0.00000000 0.00000000 0.00000000 75 0.55295455 -3.39882356 -3.96050735 76 -0.29607176 -1.98337285 2.09581693 77 -1.15714228 -4.74389301 5.11742740 78 -0.54161923 6.54031985 -5.33196193 79 -2.54994517 0.90188950 -1.19611822 80 0.03415667 0.15512244 -0.17867654 81 0.01168557 -0.04844333 0.09359959 82 0.00000000 0.00000000 0.00000000 83 -1.01299509 -1.14546792 1.31902816 84 0.60645808 0.47604786 -0.59125674 85 0.00000000 0.00000000 0.00000000 86 -0.83240968 -0.28252723 0.06918343 87 0.60088004 -0.08044698 -0.21601061 88 0.00000000 0.00000000 0.00000000 89 -0.00050475 -1.63911610 1.66490402 90 0.07171339 0.02909843 0.04215849 91 0.00000000 0.00000000 0.00000000 92 0.07593315 -1.64019486 1.63846328 93 0.00000000 0.00000000 0.00000000 94 0.15925923 -1.58584079 1.54700719 95 -1.04050716 -3.34490348 3.61200012 96 0.33121808 0.00692627 -0.13138119 97 0.00000000 0.00000000 0.00000000 98 -0.75543101 -3.25877848 3.64787426 99 0.00000000 0.00000000 0.00000000 100 -0.55295455 -3.39882356 3.96050735 101 0.26965897 -0.03768509 -0.15471195 102 2.88199216 -0.17101702 3.14142995 103 0.24161589 0.04420993 -0.69823783 104 0.11884642 0.08750926 0.04490280 105 -0.25056134 0.04634627 0.03773034 106 0.00000000 0.00000000 0.00000000 107 -0.00992650 0.43116227 0.79367877 108 -0.55249890 0.19403875 -1.11899443 109 0.00000000 0.00000000 0.00000000 110 -0.26965897 -0.03768509 0.15471195 111 -2.88199216 -0.17101702 -3.14142995 112 -0.24161589 0.04420993 0.69823783 113 0.11884642 -0.08750926 0.04490280 114 -0.25056134 -0.04634627 0.03773034 115 0.00000000 0.00000000 0.00000000 116 -0.00992650 -0.43116227 0.79367877 117 -0.55249890 -0.19403875 -1.11899443 118 0.00000000 0.00000000 0.00000000 --------------------------------------- MO energies --------------------------------------- 1 1 -20.61798826 2 -20.61798718 3 -11.37467655 4 -11.37404032 5 -1.44963821 6 -1.43277914 7 -0.97250328 8 -0.83044243 9 -0.71201379 10 -0.71028695 11 -0.66220445 12 -0.59744267 13 -0.53376009 14 -0.52596004 15 -0.44216827 16 0.03238290 17 0.03816984 18 0.04343755 19 0.08364813 20 0.10182136 21 0.10800395 22 0.11366493 23 0.12040914 24 0.14747917 25 0.15440403 26 0.17808505 27 0.19542742 28 0.21707220 29 0.23146020 30 0.27141315 31 0.27957871 32 0.28055390 33 0.30490958 34 0.32527851 35 0.33218050 36 0.33672695 37 0.39222612 38 0.40052683 39 0.41175085 40 0.44392941 41 0.45551332 42 0.48543757 43 0.52256764 44 0.53455316 45 0.53785024 46 0.55381626 47 0.58436722 48 0.59449880 49 0.65774308 50 0.66189064 51 0.66773447 52 0.69665188 53 0.72602639 54 0.75133195 55 0.76303861 56 0.79528855 57 0.86190125 58 0.88768643 59 0.89059456 60 0.93193091 61 0.95149200 62 1.02459140 63 1.02908628 64 1.15429698 65 1.18880324 66 1.22263693 67 1.22278747 68 1.24939006 69 1.25751904 70 1.26320953 71 1.27775695 72 1.35710566 73 1.41613213 74 1.41958802 75 1.44182709 76 1.53272516 77 1.55001864 78 1.58167107 79 1.58497799 80 1.66609703 81 1.69400203 82 1.78395905 83 1.79560881 84 1.83799278 85 1.88668543 86 1.92442667 87 1.99634269 88 2.05806485 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