****************************************************************************************** * QuAcK QuAcK QuAcK * * __ __ __ __ __ __ __ __ __ * * <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ * * ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / * *|--------------------------------------------------------------------------------------|* ****************************************************************************************** ---------------------- Number of atoms 3 ---------------------- ---------------------- Number of spin-up electron 8 Number of spin-down electron 8 Total number of electron 16 ---------------------- ---------------------- Number of core electron 0 Number of Rydberg electron 0 ---------------------- ------------------ Molecular geometry ------------------ Atom n. 1 Z = 1.0000000000 Atom coordinates: 1.1816347500 0.0000000000 -1.1738689000 Atom n. 2 Z = 7.0000000000 Atom coordinates: -0.4477686300 0.0000000000 -0.0358926300 Atom n. 3 Z = 8.0000000000 Atom coordinates: 0.2109969500 0.0000000000 2.1546246000 ------------------ Nuclear repulsion energy = 30.3111081753 ------------------ Gaussian basis set ------------------ Atom n. 1 number of shells 9 ------------------ s-type shell with K = 3 Exponents Contraction 33.8700000000 0.0060680000 5.0950000000 0.0453080000 1.1590000000 0.2028220000 s-type shell with K = 1 Exponents Contraction 0.3258000000 1.0000000000 s-type shell with K = 1 Exponents Contraction 0.1027000000 1.0000000000 s-type shell with K = 1 Exponents Contraction 0.0252600000 1.0000000000 p-type shell with K = 1 Exponents Contraction 1.4070000000 1.0000000000 p-type shell with K = 1 Exponents Contraction 0.3880000000 1.0000000000 p-type shell with K = 1 Exponents Contraction 0.1020000000 1.0000000000 d-type shell with K = 1 Exponents Contraction 1.0570000000 1.0000000000 d-type shell with K = 1 Exponents Contraction 0.2470000000 1.0000000000 ------------------ Atom n. 2 number of shells 14 ------------------ s-type shell with K = 8 Exponents Contraction 11420.0000000000 0.0005230000 1712.0000000000 0.0040450000 389.3000000000 0.0207750000 110.0000000000 0.0807270000 35.5700000000 0.2330740000 12.5400000000 0.4335010000 4.6440000000 0.3474720000 0.5118000000 -0.0085080000 s-type shell with K = 8 Exponents Contraction 11420.0000000000 -0.0001150000 1712.0000000000 -0.0008950000 389.3000000000 -0.0046240000 110.0000000000 -0.0185280000 35.5700000000 -0.0573390000 12.5400000000 -0.1320760000 4.6440000000 -0.1725100000 0.5118000000 0.5999440000 s-type shell with K = 1 Exponents Contraction 1.2930000000 1.0000000000 s-type shell with K = 1 Exponents Contraction 0.1787000000 1.0000000000 s-type shell with K = 1 Exponents Contraction 0.0576000000 1.0000000000 p-type shell with K = 3 Exponents Contraction 26.6300000000 0.0146700000 5.9480000000 0.0917640000 1.7420000000 0.2986830000 p-type shell with K = 1 Exponents Contraction 0.5550000000 1.0000000000 p-type shell with K = 1 Exponents Contraction 0.1725000000 1.0000000000 p-type shell with K = 1 Exponents Contraction 0.0491000000 1.0000000000 d-type shell with K = 1 Exponents Contraction 1.6540000000 1.0000000000 d-type shell with K = 1 Exponents Contraction 0.4690000000 1.0000000000 d-type shell with K = 1 Exponents Contraction 0.1510000000 1.0000000000 f-type shell with K = 1 Exponents Contraction 1.0930000000 1.0000000000 f-type shell with K = 1 Exponents Contraction 0.3640000000 1.0000000000 ------------------ Atom n. 3 number of shells 14 ------------------ s-type shell with K = 8 Exponents Contraction 15330.0000000000 0.0005080000 2299.0000000000 0.0039290000 522.4000000000 0.0202430000 147.3000000000 0.0791810000 47.5500000000 0.2306870000 16.7600000000 0.4331180000 6.2070000000 0.3502600000 0.6882000000 -0.0081540000 s-type shell with K = 8 Exponents Contraction 15330.0000000000 -0.0001150000 2299.0000000000 -0.0008950000 522.4000000000 -0.0046360000 147.3000000000 -0.0187240000 47.5500000000 -0.0584630000 16.7600000000 -0.1364630000 6.2070000000 -0.1757400000 0.6882000000 0.6034180000 s-type shell with K = 1 Exponents Contraction 1.7520000000 1.0000000000 s-type shell with K = 1 Exponents Contraction 0.2384000000 1.0000000000 s-type shell with K = 1 Exponents Contraction 0.0737600000 1.0000000000 p-type shell with K = 3 Exponents Contraction 34.4600000000 0.0159280000 7.7490000000 0.0997400000 2.2800000000 0.3104920000 p-type shell with K = 1 Exponents Contraction 0.7156000000 1.0000000000 p-type shell with K = 1 Exponents Contraction 0.2140000000 1.0000000000 p-type shell with K = 1 Exponents Contraction 0.0597400000 1.0000000000 d-type shell with K = 1 Exponents Contraction 2.3140000000 1.0000000000 d-type shell with K = 1 Exponents Contraction 0.6450000000 1.0000000000 d-type shell with K = 1 Exponents Contraction 0.2140000000 1.0000000000 f-type shell with K = 1 Exponents Contraction 1.4280000000 1.0000000000 f-type shell with K = 1 Exponents Contraction 0.5000000000 1.0000000000 ------------------ Number of shells 37 ------------------ ------------------ Number of basis functions 135 ------------------ Nuclear Coordinates (Angstrom) ------------------------------ ----------------------------------------------------------------------- Center Atomic Element Coordinates (Angstroms) Number X Y Z ----------------------------------------------------------------------- 1 1 H 0.625294 0.000000 -0.621185 2 7 N -0.236949 0.000000 -0.018994 3 8 O 0.111655 0.000000 1.140178 ----------------------------------------------------------------------- Nuclear repulsion : 30.3111059793 Atomic Basis set ---------------- ----------------------------------------------------------------------- # Angular Coordinates (Bohr) Exponents Coefficients Momentum X Y Z ----------------------------------------------------------------------- 1-4 S 1.1816 0.0000 -1.1739 3.38700000e+01 6.06800000e-03 5.09500000e+00 4.53080000e-02 1.15900000e+00 2.02822000e-01 3.25800000e-01 1.00000000e+00 1.02700000e-01 1.00000000e+00 2.52600000e-02 1.00000000e+00 ----------------------------------------------------------------------- 5-13 P 1.1816 0.0000 -1.1739 1.40700000e+00 1.00000000e+00 3.88000000e-01 1.00000000e+00 1.02000000e-01 1.00000000e+00 ----------------------------------------------------------------------- 14-25 D 1.1816 0.0000 -1.1739 1.05700000e+00 1.00000000e+00 2.47000000e-01 1.00000000e+00 ----------------------------------------------------------------------- 26-30 S -0.4478 0.0000 -0.0359 1.14200000e+04 5.23000000e-04 1.71200000e+03 4.04500000e-03 3.89300000e+02 2.07750000e-02 1.10000000e+02 8.07270000e-02 3.55700000e+01 2.33074000e-01 1.25400000e+01 4.33501000e-01 4.64400000e+00 3.47472000e-01 5.11800000e-01 -8.50800000e-03 1.14200000e+04 -1.15000000e-04 1.71200000e+03 -8.95000000e-04 3.89300000e+02 -4.62400000e-03 1.10000000e+02 -1.85280000e-02 3.55700000e+01 -5.73390000e-02 1.25400000e+01 -1.32076000e-01 4.64400000e+00 -1.72510000e-01 5.11800000e-01 5.99944000e-01 1.29300000e+00 1.00000000e+00 1.78700000e-01 1.00000000e+00 5.76000000e-02 1.00000000e+00 ----------------------------------------------------------------------- 31-42 P -0.4478 0.0000 -0.0359 2.66300000e+01 1.46700000e-02 5.94800000e+00 9.17640000e-02 1.74200000e+00 2.98683000e-01 5.55000000e-01 1.00000000e+00 1.72500000e-01 1.00000000e+00 4.91000000e-02 1.00000000e+00 ----------------------------------------------------------------------- 43-60 D -0.4478 0.0000 -0.0359 1.65400000e+00 1.00000000e+00 4.69000000e-01 1.00000000e+00 1.51000000e-01 1.00000000e+00 ----------------------------------------------------------------------- 61-80 F -0.4478 0.0000 -0.0359 1.09300000e+00 1.00000000e+00 3.64000000e-01 1.00000000e+00 ----------------------------------------------------------------------- 81-85 S 0.2110 0.0000 2.1546 1.53300000e+04 5.08000000e-04 2.29900000e+03 3.92900000e-03 5.22400000e+02 2.02430000e-02 1.47300000e+02 7.91810000e-02 4.75500000e+01 2.30687000e-01 1.67600000e+01 4.33118000e-01 6.20700000e+00 3.50260000e-01 6.88200000e-01 -8.15400000e-03 1.53300000e+04 -1.15000000e-04 2.29900000e+03 -8.95000000e-04 5.22400000e+02 -4.63600000e-03 1.47300000e+02 -1.87240000e-02 4.75500000e+01 -5.84630000e-02 1.67600000e+01 -1.36463000e-01 6.20700000e+00 -1.75740000e-01 6.88200000e-01 6.03418000e-01 1.75200000e+00 1.00000000e+00 2.38400000e-01 1.00000000e+00 7.37600000e-02 1.00000000e+00 ----------------------------------------------------------------------- 86-97 P 0.2110 0.0000 2.1546 3.44600000e+01 1.59280000e-02 7.74900000e+00 9.97400000e-02 2.28000000e+00 3.10492000e-01 7.15600000e-01 1.00000000e+00 2.14000000e-01 1.00000000e+00 5.97400000e-02 1.00000000e+00 ----------------------------------------------------------------------- 98-115D 0.2110 0.0000 2.1546 2.31400000e+00 1.00000000e+00 6.45000000e-01 1.00000000e+00 2.14000000e-01 1.00000000e+00 ----------------------------------------------------------------------- 116-135F 0.2110 0.0000 2.1546 1.42800000e+00 1.00000000e+00 5.00000000e-01 1.00000000e+00 ----------------------------------------------------------------------- 703 significant shell pairs computed in 0.331046 seconds 1 2 3 4 7 10 13 19 25 26 27 28 29 30 33 36 39 42 48 54 60 70 80 81 82 83 84 85 88 91 94 97 103 109 115 125 Computed ERIs in 43.881210 seconds Scaling integrals by 1.0000000000000000 Total CPU time for reading integrals = 31.243 seconds ************************************************ | Restricted Hartree-Fock calculation | ************************************************ ---------------------------------------------------- | RHF calculation | ---------------------------------------------------- | # | HF energy | Conv | HL Gap | ---------------------------------------------------- | 1 | -87.8094118130 | 1.924078 | 0.042513 | | 2 | -153.3593830788 | 1.835648 | 0.137903 | | 3 | -130.4224193502 | 0.399140 | 0.412960 | | 4 | -129.7549092231 | 0.193621 | 0.443771 | | 5 | -129.8070615119 | 0.036883 | 0.456776 | | 6 | -129.8107548818 | 0.015327 | 0.458085 | | 7 | -129.8439180690 | 0.005692 | 0.460267 | | 8 | -129.8336387034 | 0.002152 | 0.459395 | | 9 | -129.8416996226 | 0.000625 | 0.459847 | | 10 | -129.8395117980 | 0.000164 | 0.459797 | | 11 | -129.8401407812 | 0.000060 | 0.459814 | | 12 | -129.8401114647 | 0.000022 | 0.459817 | | 13 | -129.8400842878 | 0.000007 | 0.459816 | | 14 | -129.8400946947 | 0.000001 | 0.459815 | | 15 | -129.8400967136 | 0.000001 | 0.459816 | | 16 | -129.8400956379 | 0.000000 | 0.459816 | | 17 | -129.8400967992 | 0.000000 | 0.459816 | | 18 | -129.8400962651 | 0.000000 | 0.459816 | ---------------------------------------------------- ----------------------------------------- Summary ----------------------------------------- One-electron energy = -237.6446097148 Kinetic energy = 129.5889818349 Potential energy = -367.2335915497 ----------------------------------------- Two-electron energy = 77.4934052744 Coulomb energy = 92.5587312321 Exchange energy = -15.0653259577 ----------------------------------------- Electronic energy = -160.1512044404 Nuclear repulsion = 30.3111081753 Hartree-Fock energy = -129.8400962651 ----------------------------------------- HF HOMO energy (eV) = -11.728365 HF LUMO energy (eV) = 0.783858 HF HOMO-LUMO gap (eV) = 12.512223 ----------------------------------------- --------------------------------------- MO coefficients --------------------------------------- 1 2 3 4 5 1 -0.00035462 -0.00146073 -0.13193165 0.48119383 0.43073681 2 -0.00008883 -0.00012711 -0.01819327 0.12306718 0.13030738 3 0.00037045 -0.00634592 -0.00472391 0.01383558 0.04214270 4 0.00010464 -0.00075011 0.00188152 -0.00317482 0.00035302 5 0.00001459 0.00008676 0.00230814 -0.01214841 -0.00860674 6 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 7 -0.00002247 -0.00011966 -0.00347383 0.00754800 0.00620729 8 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-17.41245951 9.43257013 -14.68351888 7.46406031 6.20357219 83 2.31277171 -1.30087567 -0.15707390 -1.31174471 0.68634419 84 0.06864119 0.93903561 -14.81805668 5.87167963 9.65274490 85 3.76881086 -1.03488832 -0.66886194 5.00074249 0.84559352 86 4.65925094 6.97497702 -2.23692342 -1.10241395 1.39793166 87 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 88 1.58609633 -3.68093109 -7.30526343 -3.67085920 5.31405104 89 -8.57797567 -13.85617534 3.89230636 1.88815413 -3.69703463 90 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 91 -1.37757247 6.01639949 12.42616085 6.16489125 -14.07558203 92 -5.48896654 -5.02783670 4.49072484 2.17592669 -1.72767196 93 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 94 -5.74673268 5.75053458 18.08749351 9.07829308 -4.23956972 95 0.06545478 0.45556510 -0.10419733 -0.22243733 -0.13792829 96 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 97 -0.71758920 -0.03564481 0.00641014 -0.70125179 -0.31184491 98 1.66352140 -0.90615710 2.13043697 -2.89183152 -0.13588609 99 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 100 -0.08870259 -0.00007902 -0.04678410 -0.02724399 -0.15569140 101 1.73607289 -0.95379710 2.15234243 -2.87328782 -0.12724217 102 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 103 1.43010065 -0.74759450 2.00124042 -2.95989864 -0.59448754 104 2.21547145 -1.15338987 1.16370345 -5.13004945 0.51134729 105 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 106 -0.12698450 0.51616899 0.28677708 0.23936068 2.17178586 107 2.03611551 -1.15989192 1.00293925 -5.25467533 -0.00232254 108 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 109 1.44311766 -0.90746057 1.73834693 -4.62586361 6.31299784 110 0.53749871 0.14530854 -4.04254810 -4.94503642 -0.15226697 111 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 112 1.38315548 0.50889811 -0.54575188 -0.14002466 0.85696461 113 -0.11443856 -0.10423937 -3.87658190 -4.92005639 -0.19527086 114 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 115 1.97551853 -2.02273396 -6.65371432 -5.98519181 1.81719590 116 4.59242288 6.68660407 -2.05196958 -1.00086974 1.08940637 117 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 118 0.83695594 -1.68008255 -2.96801909 -1.48238198 1.80240791 119 2.04272637 3.01583210 -0.91595299 -0.44778499 0.51248573 120 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 121 2.22701492 2.86348898 -0.93767251 -0.49528067 0.06746311 122 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 123 0.78633074 -1.64327054 -2.94642879 -1.46358493 1.97977011 124 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 125 2.23626708 -3.96928909 -6.66372505 -3.40912404 3.28156681 126 3.25939343 4.02261740 -1.82158997 -0.93528161 0.16158160 127 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 128 0.88360216 -1.58147559 -2.94049529 -1.55276136 -0.11618168 129 1.53762480 1.73584476 -0.78513552 -0.39212002 0.08957543 130 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 131 0.91775134 1.61494024 -1.04541194 -0.60969916 -1.01507654 132 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 133 1.30049282 -1.57421193 -2.82346393 -1.45022430 0.10227697 134 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 135 1.54599470 -2.45117356 -6.69544382 -3.63398759 -2.11289479 --------------------------------------- MO energies --------------------------------------- 1 1 -20.65447454 2 -15.71348880 3 -1.52821024 4 -0.99533963 5 -0.74635047 6 -0.66519168 7 -0.59483496 8 -0.43100949 9 0.02880624 10 0.06410373 11 0.09123585 12 0.10842382 13 0.12550072 14 0.15030637 15 0.17351061 16 0.19348439 17 0.20531083 18 0.21749720 19 0.25787452 20 0.29805401 21 0.32928904 22 0.36940731 23 0.44591796 24 0.46034229 25 0.50689416 26 0.50879433 27 0.55280162 28 0.55468499 29 0.60107343 30 0.60819271 31 0.61721743 32 0.68101166 33 0.73861472 34 0.75524540 35 0.75855538 36 0.78729835 37 0.85572621 38 0.87484533 39 0.89822579 40 0.92112891 41 0.96900427 42 1.00661991 43 1.02462900 44 1.03035375 45 1.04455263 46 1.14301354 47 1.23600048 48 1.28347386 49 1.28851114 50 1.33364920 51 1.43769650 52 1.47095699 53 1.49771505 54 1.50936351 55 1.58858587 56 1.65055371 57 1.73436896 58 1.76460135 59 1.82441867 60 1.85119914 61 1.86223592 62 1.89051659 63 2.06174081 64 2.12841360 65 2.14168423 66 2.16339216 67 2.16616252 68 2.20831725 69 2.23466975 70 2.29727119 71 2.35355150 72 2.37252403 73 2.42835866 74 2.49565269 75 2.57081681 76 2.69405544 77 2.69417063 78 2.77860978 79 2.94049948 80 3.00413527 81 3.05610651 82 3.27388333 83 3.29038608 84 3.61447580 85 3.98068871 86 4.02654973 87 4.06223700 88 4.12333356 89 4.25861228 90 4.34102601 91 4.45967861 92 4.58652964 93 4.67376374 94 4.78083341 95 4.91874488 96 4.92497494 97 5.00144958 98 5.05254439 99 5.14681851 100 5.26582399 101 5.35938113 102 5.38399712 103 5.50420411 104 5.55111950 105 5.74515634 106 5.74519662 107 5.77443552 108 5.84084779 109 5.95433129 110 6.15452650 111 6.42802241 112 6.50276163 113 6.52419650 114 6.58190135 115 6.76860752 116 6.89164538 117 7.08998112 118 7.12027354 119 7.25586780 120 7.28831949 121 7.52108253 122 7.63411880 123 7.85723781 124 8.13685553 125 8.45787080 126 9.99879267 127 11.55273966 128 12.18253125 129 12.65655750 130 13.88903111 131 14.04297222 132 14.34285428 133 16.73761863 134 17.88139896 135 21.86117510 Total CPU time for RHF = 8.512 seconds AO to MO transformation... Please be patient Total CPU time for AO to MO transformation = 156.088 seconds ************************************************ | One-shot G0W0 calculation | ************************************************ *** Quasiparticle energies obtained by linearization *** ------------------------------------------------------------- | RPA@G0W0 calculation: singlet manifold | ------------------------------------------------------------- | State | Excitation energy (au) | Excitation energy (eV) | ------------------------------------------------------------- | 1 | 0.461404 | 12.555429 | | 2 | 0.516705 | 14.060268 | | 3 | 0.523841 | 14.254453 | | 4 | 0.543875 | 14.799582 | | 5 | 0.563597 | 15.336254 | | 6 | 0.587168 | 15.977661 | | 7 | 0.605849 | 16.485983 | | 8 | 0.624493 | 16.993333 | | 9 | 0.630444 | 17.155266 | | 10 | 0.641661 | 17.460484 | | 11 | 0.658945 | 17.930811 | | 12 | 0.687776 | 18.715350 | | 13 | 0.693630 | 18.874624 | | 14 | 0.695152 | 18.916056 | | 15 | 0.704085 | 19.159133 | | 16 | 0.710052 | 19.321489 | | 17 | 0.734304 | 19.981441 | | 18 | 0.748611 | 20.370754 | | 19 | 0.754249 | 20.524163 | | 20 | 0.757974 | 20.625519 | | 21 | 0.762734 | 20.755045 | | 22 | 0.768910 | 20.923120 | | 23 | 0.769460 | 20.938069 | | 24 | 0.776582 | 21.131883 | | 25 | 0.778414 | 21.181718 | | 26 | 0.789327 | 21.478672 | | 27 | 0.800150 | 21.773188 | | 28 | 0.810286 | 22.049001 | | 29 | 0.816438 | 22.216416 | | 30 | 0.821807 | 22.362519 | | 31 | 0.831065 | 22.614431 | | 32 | 0.839117 | 22.833537 | ------------------------------------------------------------- ------------------------------------------------------------------------------- One-shot G0W0 calculation ------------------------------------------------------------------------------- | # | e_HF (eV) | Sigma_c (eV) | Z | e_QP (eV) | ------------------------------------------------------------------------------- | 1 | -562.036880 | 17.280990 | 0.772537 | -548.686678 | | 2 | -427.585809 | 13.911068 | 0.604102 | -419.182103 | | 3 | -41.584719 | 4.780174 | 0.351368 | -39.905119 | | 4 | -27.084571 | 2.244037 | 0.871259 | -25.129434 | | 5 | -20.309231 | 1.319786 | 0.910716 | -19.107280 | | 6 | -18.100787 | 1.313936 | 0.914526 | -16.899159 | | 7 | -16.186284 | -0.384969 | 0.930475 | -16.544487 | | 8 | -11.728365 | 0.740608 | 0.930214 | -11.039441 | | 9 | 0.783858 | -0.111744 | 0.996472 | 0.672508 | | 10 | 1.744351 | -1.165757 | 0.954899 | 0.631172 | | 11 | 2.482654 | -0.153113 | 0.995574 | 2.330218 | | 12 | 2.950362 | -0.158731 | 0.994799 | 2.792457 | | 13 | 3.415049 | -0.461940 | 0.985431 | 2.959839 | | 14 | 4.090045 | -0.334722 | 0.990018 | 3.758664 | | 15 | 4.721464 | -0.171294 | 0.995167 | 4.550998 | | 16 | 5.264978 | -0.149677 | 0.994807 | 5.116079 | | 17 | 5.586792 | -0.384743 | 0.987174 | 5.206983 | | 18 | 5.918400 | -0.311806 | 0.989884 | 5.609749 | | 19 | 7.017123 | -0.373522 | 0.988912 | 6.647742 | | 20 | 8.110463 | -0.417725 | 0.988854 | 7.697394 | | 21 | 8.960411 | -0.307054 | 0.990907 | 8.656149 | | 22 | 10.052085 | -0.529744 | 0.984633 | 9.530482 | | 23 | 12.134046 | -0.672356 | 0.980304 | 11.474933 | | 24 | 12.526552 | -0.731155 | 0.978761 | 11.810926 | | 25 | 13.793293 | -0.678272 | 0.980677 | 13.128127 | | 26 | 13.844999 | -0.788286 | 0.974575 | 13.076755 | | 27 | 15.042498 | -0.707333 | 0.973701 | 14.353768 | | 28 | 15.093747 | -0.768744 | 0.971438 | 14.346960 | | 29 | 16.356041 | -1.102035 | 0.887944 | 15.377496 | | 30 | 16.549767 | -0.906778 | 0.971326 | 15.668989 | | 31 | 16.795342 | -0.800575 | 0.971535 | 16.017555 | | 32 | 18.531271 | -1.675323 | 0.940402 | 16.955794 | | 33 | 20.098730 | -0.774226 | 0.913065 | 19.391812 | | 34 | 20.551274 | -0.846096 | 0.902682 | 19.787519 | | 35 | 20.641343 | -1.316603 | 0.762124 | 19.637929 | | 36 | 21.423479 | -0.858068 | 0.937643 | 20.618918 | | 37 | 23.285496 | -1.159362 | 0.801700 | 22.356036 | | 38 | 23.805754 | -1.358625 | 0.744580 | 22.794149 | | 39 | 24.441969 | -0.881282 | 0.670019 | 23.851493 | | 40 | 25.065194 | -0.870947 | 0.794566 | 24.373170 | | 41 | 26.367949 | -1.109060 | 0.750440 | 25.535666 | | 42 | 27.391523 | -0.928095 | 0.689182 | 26.751896 | | 43 | 27.881575 | -0.751960 | 0.735740 | 27.328328 | | 44 | 28.037354 | -1.160062 | 0.632767 | 27.303305 | | 45 | 28.423725 | -1.240405 | 0.412878 | 27.911589 | | 46 | 31.102983 | -1.072657 | 0.631219 | 30.425901 | | 47 | 33.633286 | -0.961192 | 0.594952 | 33.061422 | | 48 | 34.925103 | -1.900889 | 0.387594 | 34.188329 | | 49 | 35.062174 | -1.591312 | 0.362480 | 34.485356 | | 50 | 36.290443 | -1.352626 | 0.503184 | 35.609824 | | 51 | 39.121714 | -1.556408 | 0.473345 | 38.384997 | | 52 | 40.026778 | -2.052190 | 0.433910 | 39.136313 | | 53 | 40.754902 | -2.565859 | 0.287530 | 40.017140 | | 54 | 41.071873 | -1.879339 | 0.401476 | 40.317365 | | 55 | 43.227623 | -2.720148 | 0.214026 | 42.645441 | | 56 | 44.913854 | -1.944851 | 0.283134 | 44.363200 | | 57 | 47.194583 | -1.660809 | 0.295945 | 46.703075 | | 58 | 48.017249 | -1.489653 | 0.328607 | 47.527738 | | 59 | 49.644961 | -2.125892 | 0.293860 | 49.020247 | | 60 | 50.373694 | -1.845231 | 0.282321 | 49.852747 | | 61 | 50.674021 | -1.396986 | 0.287645 | 50.272185 | | 62 | 51.443577 | -2.030406 | 0.224529 | 50.987692 | | 63 | 56.102825 | -1.928143 | 0.237924 | 55.644074 | | 64 | 57.917084 | -2.012674 | 0.163197 | 57.588622 | | 65 | 58.278196 | -2.548587 | 0.213646 | 57.733701 | | 66 | 58.868899 | -3.005148 | 0.139734 | 58.448979 | | 67 | 58.944284 | -2.576221 | 0.207258 | 58.410341 | | 68 | 60.091373 | -2.008752 | 0.167283 | 59.755342 | | 69 | 60.808461 | -2.671331 | 0.182755 | 60.320263 | | 70 | 62.511933 | -2.548280 | 0.185041 | 62.040397 | | 71 | 64.043398 | -2.033805 | 0.177751 | 63.681887 | | 72 | 64.559667 | -2.398511 | 0.205255 | 64.067362 | | 73 | 66.079005 | -1.859734 | 0.164018 | 65.773976 | | 74 | 67.910169 | -2.291390 | 0.203588 | 67.443670 | | 75 | 69.955489 | -1.787495 | 0.207950 | 69.583779 | | 76 | 73.308983 | -2.547277 | 0.160062 | 72.901260 | | 77 | 73.312117 | -1.503014 | 0.183233 | 73.036716 | | 78 | 75.609823 | -1.795415 | 0.139131 | 75.360025 | | 79 | 80.015067 | -2.654228 | 0.166530 | 79.573059 | | 80 | 81.746685 | -2.571388 | 0.102299 | 81.483633 | | 81 | 83.160894 | -3.160014 | 0.137101 | 82.727653 | | 82 | 89.086903 | -2.319149 | 0.097895 | 88.859870 | | 83 | 89.535966 | -1.626423 | 0.092866 | 89.384927 | | 84 | 98.354896 | -4.278058 | 0.057037 | 98.110889 | | 85 | 108.320057 | -1.840015 | 0.087864 | 108.158386 | | 86 | 109.567999 | -1.469169 | 0.173743 | 109.312742 | | 87 | 110.539099 | -2.255726 | 0.169971 | 110.155691 | | 88 | 112.201621 | -1.792147 | 0.123675 | 111.979978 | | 89 | 115.882743 | -1.836709 | 0.077922 | 115.739622 | | 90 | 118.125334 | -2.329803 | 0.072186 | 117.957156 | | 91 | 121.354036 | -3.629415 | 0.072367 | 121.091386 | | 92 | 124.805828 | -1.689823 | 0.169839 | 124.518831 | | 93 | 127.179589 | -2.059494 | 0.193550 | 126.780975 | | 94 | 130.093103 | -1.238857 | 0.079383 | 129.994759 | | 95 | 133.845866 | -2.283555 | 0.101671 | 133.613695 | | 96 | 134.015394 | -2.386528 | 0.132621 | 133.698890 | | 97 | 136.096375 | -2.308124 | 0.119744 | 135.819991 | | 98 | 137.486736 | -2.282050 | 0.089335 | 137.282868 | | 99 | 140.052065 | -3.290537 | 0.080085 | 139.788544 | | 100 | 143.290369 | -2.945310 | 0.107804 | 142.972854 | | 101 | 145.836189 | -2.124507 | 0.095384 | 145.633544 | | 102 | 146.506024 | -4.098951 | 0.071110 | 146.214547 | | 103 | 149.777023 | -3.296591 | 0.133460 | 149.337060 | | 104 | 151.053656 | -2.809818 | 0.090397 | 150.799657 | | 105 | 156.333667 | -3.240934 | 0.111985 | 155.970729 | | 106 | 156.334763 | -3.408938 | 0.107981 | 155.966662 | | 107 | 157.130394 | -4.288664 | 0.055158 | 156.893838 | | 108 | 158.937564 | -2.712232 | 0.090854 | 158.691147 | | 109 | 162.025607 | -1.776954 | 0.079768 | 161.883863 | | 110 | 167.473196 | -3.468885 | 0.067063 | 167.240561 | | 111 | 174.915399 | -3.073747 | 0.077290 | 174.677830 | | 112 | 176.949157 | -2.284154 | 0.205166 | 176.480527 | | 113 | 177.532429 | -2.454567 | 0.168961 | 177.117704 | | 114 | 179.102658 | -3.222328 | 0.070792 | 178.874543 | | 115 | 184.183192 | 0.120583 | 0.053820 | 184.189682 | | 116 | 187.531223 | -0.908923 | 0.074128 | 187.463847 | | 117 | 192.928213 | -5.166085 | 0.221978 | 191.781455 | | 118 | 193.752512 | -3.587298 | 0.125823 | 193.301147 | | 119 | 197.442220 | -3.789530 | 0.085915 | 197.116641 | | 120 | 198.325275 | -2.404478 | 0.040162 | 198.228707 | | 121 | 204.659080 | -1.131304 | 0.041769 | 204.611827 | | 122 | 207.734954 | -5.087361 | 0.131098 | 207.068008 | | 123 | 213.806331 | -4.173334 | 0.083898 | 213.456199 | | 124 | 221.415117 | -5.034008 | 0.041871 | 221.204336 | | 125 | 230.150387 | -0.739341 | 0.062966 | 230.103834 | | 126 | 272.081007 | -1.060295 | 0.304640 | 271.757999 | | 127 | 314.366058 | -2.369030 | 0.131303 | 314.054999 | | 128 | 331.503561 | -1.818516 | 0.265173 | 331.021340 | | 129 | 344.402472 | -3.065525 | 0.179735 | 343.851491 | | 130 | 377.939787 | -2.142956 | 0.304817 | 377.286577 | | 131 | 382.128738 | -1.985678 | 0.180767 | 381.769793 | | 132 | 390.288944 | -2.016194 | 0.284156 | 389.716031 | | 133 | 455.453802 | -4.351685 | 0.109900 | 454.975553 | | 134 | 486.577650 | -6.171279 | 0.167271 | 485.545374 | | 135 | 594.872874 | -1.652920 | 0.286887 | 594.398673 | ------------------------------------------------------------------------------- G0W0 HOMO energy (eV): -11.039441 G0W0 LUMO energy (eV): 0.672508 G0W0 HOMO-LUMO gap (eV): 11.711949 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- Tr@RPA@G0W0 correlation energy (singlet) = -0.5823263126 Tr@RPA@G0W0 correlation energy (triplet) = 0.0000000000 Tr@RPA@G0W0 correlation energy = -0.5823263126 Tr@RPA@G0W0 total energy = -130.4224225777 ------------------------------------------------------------------------------- ------------------------------------------------------------- | BSE calculation: singlet manifold | ------------------------------------------------------------- | State | Excitation energy (au) | Excitation energy (eV) | ------------------------------------------------------------- | 1 | 0.090427 | 2.460656 | | 2 | 0.259076 | 7.049823 | | 3 | 0.301985 | 8.217433 | | 4 | 0.314507 | 8.558160 | | 5 | 0.320512 | 8.721583 | | 6 | 0.331254 | 9.013892 | | 7 | 0.367040 | 9.987668 | | 8 | 0.379581 | 10.328933 | | 9 | 0.382432 | 10.406494 | | 10 | 0.395472 | 10.761347 | | 11 | 0.409216 | 11.135323 | | 12 | 0.412645 | 11.228644 | | 13 | 0.420846 | 11.451791 | | 14 | 0.438204 | 11.924137 | | 15 | 0.460957 | 12.543272 | | 16 | 0.477436 | 12.991692 | | 17 | 0.480505 | 13.075212 | | 18 | 0.517069 | 14.070175 | | 19 | 0.525584 | 14.301867 | | 20 | 0.526381 | 14.323548 | | 21 | 0.532717 | 14.495961 | | 22 | 0.533239 | 14.510160 | | 23 | 0.535680 | 14.576585 | | 24 | 0.545938 | 14.855738 | | 25 | 0.549264 | 14.946227 | | 26 | 0.562925 | 15.317963 | | 27 | 0.567954 | 15.454810 | | 28 | 0.573780 | 15.613349 | | 29 | 0.583889 | 15.888441 | | 30 | 0.598004 | 16.272511 | | 31 | 0.606099 | 16.492804 | | 32 | 0.607693 | 16.536177 | ------------------------------------------------------------- -------------------------------- Excitation n. 1: 2.460656 eV -------------------------------- 8 -> 10 = -0.669492 8 -> 13 = 0.196811 8 -> 17 = 0.130712 8 <- 10 = 0.082780 -------------------------------- Excitation n. 2: 7.049823 eV -------------------------------- 8 -> 9 = 0.609575 8 -> 11 = -0.072930 8 -> 12 = 0.086763 8 -> 14 = -0.319202 -------------------------------- Excitation n. 3: 8.217433 eV -------------------------------- 6 -> 10 = 0.659899 6 -> 13 = -0.196622 6 -> 17 = -0.130181 -------------------------------- Excitation n. 4: 8.558160 eV -------------------------------- 8 -> 11 = 0.667353 8 -> 12 = 0.084265 8 -> 20 = -0.165816 8 -> 21 = -0.073506 -------------------------------- Excitation n. 5: 8.721583 eV -------------------------------- 8 -> 10 = -0.194340 8 -> 13 = -0.663238 8 -> 19 = 0.097703 -------------------------------- Excitation n. 6: 9.013892 eV -------------------------------- 7 -> 10 = 0.103015 8 -> 9 = 0.073547 8 -> 12 = -0.661573 8 -> 14 = -0.081350 8 -> 16 = 0.110849 8 -> 18 = 0.083467 8 -> 22 = -0.087492 -------------------------------- Excitation n. 7: 9.987668 eV -------------------------------- 7 -> 10 = 0.163285 8 -> 9 = -0.322364 8 -> 14 = -0.516679 8 -> 15 = 0.243813 8 -> 18 = -0.117397 8 -> 22 = 0.088511 8 -> 24 = -0.102904 -------------------------------- Excitation n. 8: 10.328933 eV -------------------------------- 5 -> 10 = 0.658076 5 -> 13 = -0.196559 5 -> 17 = -0.132783 -------------------------------- Excitation n. 9: 10.406494 eV -------------------------------- 7 -> 10 = 0.622888 7 -> 13 = -0.134703 8 -> 12 = 0.117080 8 -> 14 = 0.157638 8 -> 15 = -0.084221 8 -> 16 = 0.145660 7 <- 10 = -0.079894 -------------------------------- Excitation n. 10: 10.761347 eV -------------------------------- 8 -> 9 = -0.099899 8 -> 11 = -0.077169 8 -> 14 = -0.247723 8 -> 15 = -0.631946 8 -> 20 = -0.081258 --------------------------------------------------------------------------------------------------- First-order dynamical correction to static Bethe-Salpeter excitation energies --------------------------------------------------------------------------------------------------- BSE neutral excitation must be lower than the GW gap = 11.711949 eV --------------------------------------------------------------------------------------------------- # Static (eV) Dynamic (eV) Correction (eV) Renorm. (eV) --------------------------------------------------------------------------------------------------- 1 2.460656 1.984567 -0.476089 1.034699 2 7.049823 7.012486 -0.037338 1.002913 3 8.217433 7.697370 -0.520063 1.037636 4 8.558160 8.518079 -0.040081 1.003572 5 8.721583 8.667751 -0.053832 1.004677 6 9.013892 8.972834 -0.041058 1.004132 7 9.987668 9.936164 -0.051504 1.004436 8 10.328933 9.825925 -0.503008 1.036146 9 10.406494 10.101285 -0.305209 1.031269 10 10.761347 10.728260 -0.033087 1.003290 --------------------------------------------------------------------------------------------------- ------------------------------------------------------------- | BSE calculation: triplet manifold | ------------------------------------------------------------- | State | Excitation energy (au) | Excitation energy (eV) | ------------------------------------------------------------- | 1 | 0.046701 | 1.270785 | | 2 | 0.204074 | 5.553124 | | 3 | 0.242340 | 6.594408 | | 4 | 0.251340 | 6.839319 | | 5 | 0.306645 | 8.344241 | | 6 | 0.317220 | 8.631985 | | 7 | 0.317699 | 8.645017 | | 8 | 0.338347 | 9.206893 | | 9 | 0.352549 | 9.593357 | | 10 | 0.392137 | 10.670586 | | 11 | 0.394834 | 10.743977 | | 12 | 0.406045 | 11.049056 | | 13 | 0.406076 | 11.049898 | | 14 | 0.429769 | 11.694603 | | 15 | 0.453651 | 12.344477 | | 16 | 0.463774 | 12.619934 | | 17 | 0.466845 | 12.703498 | | 18 | 0.508404 | 13.834391 | | 19 | 0.510849 | 13.900899 | | 20 | 0.514629 | 14.003770 | | 21 | 0.518853 | 14.118701 | | 22 | 0.528204 | 14.373160 | | 23 | 0.528315 | 14.376179 | | 24 | 0.533795 | 14.525305 | | 25 | 0.534283 | 14.538589 | | 26 | 0.542823 | 14.770954 | | 27 | 0.543470 | 14.788568 | | 28 | 0.553627 | 15.064966 | | 29 | 0.564352 | 15.356795 | | 30 | 0.574192 | 15.624549 | | 31 | 0.587662 | 15.991097 | | 32 | 0.595113 | 16.193861 | ------------------------------------------------------------- -------------------------------- Excitation n. 1: 1.270785 eV -------------------------------- 8 -> 10 = -0.668961 8 -> 13 = 0.211473 8 -> 17 = 0.146791 8 <- 10 = -0.130487 -------------------------------- Excitation n. 2: 5.553124 eV -------------------------------- 7 -> 10 = 0.655969 7 -> 13 = -0.218509 7 -> 17 = -0.160769 7 <- 10 = 0.104630 -------------------------------- Excitation n. 3: 6.594408 eV -------------------------------- 8 -> 9 = -0.552512 8 -> 12 = -0.134452 8 -> 14 = 0.358097 8 -> 18 = 0.118493 8 -> 22 = -0.109280 8 -> 24 = 0.076317 -------------------------------- Excitation n. 4: 6.839319 eV -------------------------------- 6 -> 10 = 0.650818 6 -> 13 = -0.210735 6 -> 17 = -0.146754 -------------------------------- Excitation n. 5: 8.344241 eV -------------------------------- 8 -> 11 = 0.643690 8 -> 12 = 0.151931 8 -> 18 = -0.071732 8 -> 20 = -0.189298 8 -> 21 = -0.085789 -------------------------------- Excitation n. 6: 8.631985 eV -------------------------------- 5 -> 10 = 0.080102 8 -> 10 = 0.207154 8 -> 13 = 0.651252 8 -> 19 = -0.107413 -------------------------------- Excitation n. 7: 8.645017 eV -------------------------------- 8 -> 9 = 0.190262 8 -> 11 = 0.147897 8 -> 12 = -0.604033 8 -> 14 = -0.071552 8 -> 18 = 0.176909 8 -> 22 = -0.124273 -------------------------------- Excitation n. 8: 9.206893 eV -------------------------------- 5 -> 10 = 0.646649 5 -> 13 = -0.205423 5 -> 17 = -0.143096 8 -> 13 = -0.078937 -------------------------------- Excitation n. 9: 9.593357 eV -------------------------------- 8 -> 9 = 0.369867 8 -> 12 = 0.165206 8 -> 14 = 0.434199 8 -> 15 = -0.217911 8 -> 16 = -0.075098 8 -> 18 = 0.222743 8 -> 22 = -0.091734 8 -> 24 = 0.149957 -------------------------------- Excitation n. 10: 10.670586 eV -------------------------------- 8 -> 9 = -0.135092 8 -> 12 = 0.085409 8 -> 14 = -0.315712 8 -> 15 = -0.552066 8 -> 16 = -0.080748 8 -> 18 = 0.173588 8 -> 20 = -0.083714 8 -> 25 = -0.074063 --------------------------------------------------------------------------------------------------- First-order dynamical correction to static Bethe-Salpeter excitation energies --------------------------------------------------------------------------------------------------- BSE neutral excitation must be lower than the GW gap = 11.711949 eV --------------------------------------------------------------------------------------------------- # Static (eV) Dynamic (eV) Correction (eV) Renorm. (eV) --------------------------------------------------------------------------------------------------- 1 1.270785 0.672928 -0.597857 1.035658 2 5.553124 4.865752 -0.687372 1.036782 3 6.594408 6.496416 -0.097993 1.005581 4 6.839319 6.182352 -0.656967 1.038560 5 8.344241 8.273856 -0.070385 1.005156 6 8.631985 8.562813 -0.069172 1.005030 7 8.645017 8.571704 -0.073313 1.005007 8 9.206893 8.619922 -0.586971 1.035037 9 9.593357 9.515753 -0.077605 1.004196 10 10.670586 10.628574 -0.042013 1.003417 --------------------------------------------------------------------------------------------------- ------------------------------------------------------------------------------- Tr@BSE@G0W0 correlation energy (singlet) = -0.4484613517 Tr@BSE@G0W0 correlation energy (triplet) = -0.1093225158 Tr@BSE@G0W0 correlation energy = -0.5577838674 Tr@BSE@G0W0 total energy = -130.3978801325 ------------------------------------------------------------------------------- Total CPU time for G0W0 = 1190.061 seconds Total CPU time for QuAcK = 1388.911 seconds