210 significant shell pairs computed in 0.000099 seconds 0 Computed Electron repulsion integrals Integrals in parallel in 3.618190 seconds ****************************************************************************************** * QuAcK QuAcK QuAcK * * __ __ __ __ __ __ __ __ __ * * <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ * * ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / * *|--------------------------------------------------------------------------------------|* ****************************************************************************************** ---------------------- Number of atoms 2 ---------------------- ---------------------- Number of spin-up electron 1 Number of spin-down electron 1 Total number of electron 2 ---------------------- ---------------------- Number of core electron 0 Number of Rydberg electron 0 ---------------------- ------------------ Molecular geometry ------------------ Atom n. 1 Z = 1.0000000000 Atom coordinates: 0.0000000000 0.0000000000 0.0000000000 Atom n. 2 Z = 1.0000000000 Atom coordinates: 0.0000000000 0.0000000000 2.9290754945 ------------------ Nuclear repulsion energy = 0.3414046520 ------------------ Gaussian basis set ------------------ Atom n. 1 number of shells 10 ------------------ s-type shell with K = 6 Exponents Contraction 82.6400000000 0.0020060000 12.4100000000 0.0153430000 2.8240000000 0.0755790000 0.7977000000 0.2568750000 0.2581000000 0.4973680000 0.0898900000 0.2961330000 s-type shell with K = 1 Exponents Contraction 0.7977000000 1.0000000000 s-type shell with K = 1 Exponents Contraction 0.2581000000 1.0000000000 s-type shell with K = 1 Exponents Contraction 0.0898900000 1.0000000000 p-type shell with K = 1 Exponents Contraction 2.2920000000 1.0000000000 p-type shell with K = 1 Exponents Contraction 0.8380000000 1.0000000000 p-type shell with K = 1 Exponents Contraction 0.2920000000 1.0000000000 d-type shell with K = 1 Exponents Contraction 2.0620000000 1.0000000000 d-type shell with K = 1 Exponents Contraction 0.6620000000 1.0000000000 f-type shell with K = 1 Exponents Contraction 1.3970000000 1.0000000000 ------------------ Atom n. 2 number of shells 10 ------------------ s-type shell with K = 6 Exponents Contraction 82.6400000000 0.0020060000 12.4100000000 0.0153430000 2.8240000000 0.0755790000 0.7977000000 0.2568750000 0.2581000000 0.4973680000 0.0898900000 0.2961330000 s-type shell with K = 1 Exponents Contraction 0.7977000000 1.0000000000 s-type shell with K = 1 Exponents Contraction 0.2581000000 1.0000000000 s-type shell with K = 1 Exponents Contraction 0.0898900000 1.0000000000 p-type shell with K = 1 Exponents Contraction 2.2920000000 1.0000000000 p-type shell with K = 1 Exponents Contraction 0.8380000000 1.0000000000 p-type shell with K = 1 Exponents Contraction 0.2920000000 1.0000000000 d-type shell with K = 1 Exponents Contraction 2.0620000000 1.0000000000 d-type shell with K = 1 Exponents Contraction 0.6620000000 1.0000000000 f-type shell with K = 1 Exponents Contraction 1.3970000000 1.0000000000 ------------------ Number of shells 20 ------------------ ------------------ Number of basis functions 70 ------------------ Scaling integrals by 1.0000000000000000 Total CPU time for reading integrals = 1.192 seconds Lowdin orthogonalization ************************************************ * Unrestricted Hartree-Fock calculation * ************************************************ ---------------------------------------------------------- | # | E(UHF) | Ex(UHF) | Conv | ---------------------------------------------------------- | 1 | -0.9636507219 | -0.5465295892 | 1.000000 | | 2 | -0.9975647535 | -0.4948864472 | 0.020258 | | 3 | -1.0007326953 | -0.4871048887 | 0.015384 | | 4 | -1.0028171409 | -0.4904406178 | 0.016424 | | 5 | -1.0052584419 | -0.4977425563 | 0.017716 | | 6 | -1.0080017500 | -0.5072675707 | 0.018276 | | 7 | -1.0108017357 | -0.5181789887 | 0.017874 | | 8 | -1.0133638488 | -0.5296152000 | 0.016507 | | 9 | -1.0154583805 | -0.5406715842 | 0.014407 | | 10 | -1.0169958457 | -0.5506056726 | 0.011945 | | 11 | -1.0180212168 | -0.5589878611 | 0.009497 | | 12 | -1.0186522755 | -0.5657095365 | 0.007287 | | 13 | -1.0190165626 | -0.5708913985 | 0.005441 | | 14 | -1.0192167679 | -0.5747701367 | 0.003980 | | 15 | -1.0193228380 | -0.5776115757 | 0.002869 | | 16 | -1.0193775506 | -0.5796611184 | 0.002046 | | 17 | -1.0194052337 | -0.5811232536 | 0.001448 | | 18 | -1.0194190498 | -0.5821582428 | 0.001019 | | 19 | -1.0194258786 | -0.5828868717 | 0.000714 | | 20 | -1.0194292309 | -0.5833978604 | 0.000500 | | 21 | -1.0194308687 | -0.5837552581 | 0.000349 | | 22 | -1.0194316662 | -0.5840047636 | 0.000243 | | 23 | -1.0194320536 | -0.5841787205 | 0.000169 | | 24 | -1.0194322415 | -0.5842998945 | 0.000118 | | 25 | -1.0194323325 | -0.5843842479 | 0.000082 | | 26 | -1.0194323766 | -0.5844429433 | 0.000057 | | 27 | -1.0194323979 | -0.5844837728 | 0.000040 | | 28 | -1.0194324082 | -0.5845121684 | 0.000028 | | 29 | -1.0194324132 | -0.5845319136 | 0.000019 | | 30 | -1.0194324156 | -0.5845456424 | 0.000013 | | 31 | -1.0194324168 | -0.5845551872 | 0.000009 | | 32 | -1.0194324174 | -0.5845618229 | 0.000006 | | 33 | -1.0194324176 | -0.5845664359 | 0.000004 | | 34 | -1.0194324178 | -0.5845696427 | 0.000003 | | 35 | -1.0194324178 | -0.5845718719 | 0.000002 | | 36 | -1.0194324179 | -0.5845734216 | 0.000002 | | 37 | -1.0194324179 | -0.5845744988 | 0.000001 | | 38 | -1.0194324179 | -0.5845752476 | 0.000001 | | 39 | -1.0194324179 | -0.5845757682 | 0.000001 | | 40 | -1.0194324179 | -0.5845761300 | 0.000000 | | 41 | -1.0194324179 | -0.5845763815 | 0.000000 | | 42 | -1.0194324179 | -0.5845765564 | 0.000000 | | 43 | -1.0194324179 | -0.5845766779 | 0.000000 | | 44 | -1.0194324179 | -0.5845767624 | 0.000000 | ---------------------------------------------------------- ------------------------------------------------- Summary ------------------------------------------------- One-electron energy: -1.7328569078 au One-electron a energy: -0.8664284539 au One-electron b energy: -0.8664284539 au Kinetic energy: 0.9173581053 au Kinetic a energy: 0.4586790526 au Kinetic b energy: 0.4586790526 au Potential energy: -2.6502150131 au Potential a energy: -1.3251075065 au Potential b energy: -1.3251075065 au ------------------------------------------------- Two-electron energy: 0.3720198379 au Two-electron aa energy: -0.0000000000 au Two-electron ab energy: 0.3720198379 au Two-electron bb energy: 0.0000000000 au Hartree energy: 0.9565966003 au Hartree aa energy: 0.2922883812 au Hartree ab energy: 0.3720198379 au Hartree bb energy: 0.2922883812 au Exchange energy: -0.5845767624 au Exchange a energy: -0.2922883812 au Exchange b energy: -0.2922883812 au ------------------------------------------------- Electronic energy: -1.3608370699 au Nuclear repulsion: 0.3414046520 au UHF energy: -1.0194324179 au ------------------------------------------------- UHF HOMO a energy: -13.453543 eV UHF LUMO a energy: 1.827687 eV UHF HOMOa-LUMOa gap: 15.281230 eV ------------------------------------------------- UHF HOMO b energy: -13.453543 eV UHF LUMO b energy: 1.827687 eV UHF HOMOb-LUMOb gap : 15.281230 eV ------------------------------------------------- S (exact) : 1.000000 S : 1.881616 (exact) : 0.000000 : 0.635119 ------------------------------------------------- Dipole moment (Debye) X Y Z Tot. -0.000000 -0.000000 0.000000 0.000000 ------------------------------------------------- ----------------------------------------- UHF spin-up orbital coefficients ----------------------------------------- 1 2 3 4 5 1 0.95081430 0.31647727 -0.09627634 -0.13890957 0.00000000 2 -0.00954933 0.01731768 -0.24170341 0.10802823 0.00000000 3 -0.01223739 -0.13470239 2.40957702 -1.03874089 0.00000000 4 0.00025386 0.62638583 -2.03981858 1.51724887 0.00000000 5 0.00000000 0.00000000 0.00000000 0.00000000 0.49989817 6 0.00000000 0.00000000 0.00000000 0.00000000 0.18615006 7 0.00173412 0.01410518 0.01974800 0.15657682 0.00000000 8 0.00000000 0.00000000 0.00000000 0.00000000 -1.80024535 9 0.00000000 0.00000000 0.00000000 0.00000000 -0.67036810 10 -0.00381201 -0.06845455 -0.06966424 -0.56343503 0.00000000 11 0.00000000 0.00000000 0.00000000 0.00000000 0.99948619 12 0.00000000 0.00000000 0.00000000 0.00000000 0.37218463 13 0.01014110 -0.01852503 0.04470788 0.29427757 0.00000000 14 0.00078384 0.00120241 -0.02180177 0.00631678 0.00000000 15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 16 0.00000000 0.00000000 0.00000000 0.00000000 0.00162077 17 0.00078384 0.00120241 -0.02180177 0.00631678 0.00000000 18 0.00000000 0.00000000 0.00000000 0.00000000 0.00060354 19 0.00082851 0.00170728 -0.02134277 0.00944894 0.00000000 20 0.00042793 0.01775463 -0.25413596 0.10255545 0.00000000 21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 22 0.00000000 0.00000000 0.00000000 0.00000000 -0.01082444 23 0.00042793 0.01775463 -0.25413596 0.10255545 0.00000000 24 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-3.27378862 -3.44029657 21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 22 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 23 0.11115614 0.41599518 -0.19420409 -3.27378862 -3.44029657 24 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 25 0.79730715 0.87594926 -1.47135175 -3.22743408 -3.83858935 26 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 27 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 28 -1.31555198 -2.15128650 -0.13086993 0.10951385 0.48461939 29 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 31 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 32 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 33 -1.31555198 -2.15128650 -0.13086993 0.10951385 0.48461939 34 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 35 -2.39944898 -4.38452380 -1.34794957 0.18724680 0.84433881 36 -7.79714254 3.57494138 6.09587683 -55.01221795 55.68002416 37 1.55834578 -0.88041627 -1.48018389 26.63206337 -26.81757285 38 5.07392586 -2.16269181 -3.52809113 32.25450478 -33.32614508 39 2.19930790 -0.93924395 -1.44595899 15.57336069 -15.43676432 40 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 41 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 42 -2.10455443 0.01196393 0.34686513 -0.11098531 0.61529259 43 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 44 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 45 10.22806047 -0.97921220 0.85260433 0.36363590 -2.20739510 46 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 47 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 48 -0.66573423 0.07491103 -0.77000362 0.01633092 0.24971060 49 0.33093043 -0.03990560 -0.09732379 -3.56026400 3.57501199 50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 51 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 52 0.33093043 -0.03990560 -0.09732379 -3.56026400 3.57501199 53 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 54 0.66822896 -0.29604660 -0.67009754 -3.48947901 3.54505488 55 -0.38588972 0.17743950 0.15759962 -3.31304051 3.40290577 56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 57 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 58 -0.38588972 0.17743950 0.15759962 -3.31304051 3.40290577 59 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 60 -1.20315637 -0.02610417 1.43090025 -3.27105027 3.80167341 61 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 62 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 63 -2.53763276 0.31632544 -0.10128562 -0.11503773 0.48340392 64 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 66 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 67 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 68 -2.53763276 0.31632544 -0.10128562 -0.11503773 0.48340392 69 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 70 -4.97821583 0.82600453 -1.28305563 -0.19708006 0.84231203 --------------------------------------- UHF spin-up orbital energies --------------------------------------- 1 1 -0.49440859 2 0.06716627 3 0.24279687 4 0.35032358 5 0.43271269 6 0.43271269 7 0.58724512 8 0.64827696 9 0.64827696 10 0.93427351 11 1.15757671 12 1.24043827 13 1.66072163 14 1.76158540 15 1.76158540 16 1.93621634 17 1.93621634 18 1.96488814 19 1.96488814 20 1.98162550 21 1.98162550 22 2.20883438 23 2.20883438 24 2.26077118 25 2.50319251 26 2.67784234 27 2.67784234 28 3.05368037 29 3.12245831 30 3.60796245 31 4.41160494 32 4.41160494 33 4.53751079 34 4.53751079 35 4.60555264 36 4.83633927 37 5.71819872 38 5.71819872 39 5.87888780 40 5.89340273 41 5.89340273 42 6.04436767 43 6.04436767 44 6.09334665 45 6.09334665 46 6.26798101 47 6.26798101 48 6.85912056 49 6.85912056 50 7.85499781 51 8.08801548 52 8.08801548 53 8.16721740 54 8.16721740 55 8.21622371 56 8.21622371 57 8.58151857 58 8.58151857 59 8.72638861 60 9.22638518 61 9.59788725 62 9.71140244 63 9.71140244 64 9.75927241 65 9.75927241 66 9.89410110 67 9.94265550 68 10.17296119 69 22.60818691 70 23.45456523 --------------------------------------- UHF spin-down orbital energies --------------------------------------- 1 1 -0.49440859 2 0.06716627 3 0.24279687 4 0.35032358 5 0.43271269 6 0.43271269 7 0.58724512 8 0.64827696 9 0.64827696 10 0.93427351 11 1.15757671 12 1.24043827 13 1.66072163 14 1.76158540 15 1.76158540 16 1.93621634 17 1.93621634 18 1.96488814 19 1.96488814 20 1.98162550 21 1.98162550 22 2.20883438 23 2.20883438 24 2.26077118 25 2.50319251 26 2.67784234 27 2.67784234 28 3.05368037 29 3.12245831 30 3.60796245 31 4.41160494 32 4.41160494 33 4.53751079 34 4.53751079 35 4.60555264 36 4.83633927 37 5.71819872 38 5.71819872 39 5.87888780 40 5.89340273 41 5.89340273 42 6.04436767 43 6.04436767 44 6.09334665 45 6.09334665 46 6.26798101 47 6.26798101 48 6.85912056 49 6.85912056 50 7.85499781 51 8.08801548 52 8.08801548 53 8.16721740 54 8.16721740 55 8.21622371 56 8.21622371 57 8.58151857 58 8.58151857 59 8.72638861 60 9.22638518 61 9.59788725 62 9.71140244 63 9.71140244 64 9.75927241 65 9.75927241 66 9.89410110 67 9.94265550 68 10.17296119 69 22.60818691 70 23.45456523 Total CPU time for UHF = 3.832 seconds AO to MO transformation... Please be patient Total CPU time for AO to MO transformation = 15.931 seconds ************************************************ | One-shot G0W0 calculation | | *** Unrestricted version *** | ************************************************ Tamm-Dancoff approximation activated! ------------------------------------------------------------- RPA@UHF calculation: spin-conserved manifold ------------------------------------------------------------- | State | Excitation energy (au) | Excitation energy (eV) | ------------------------------------------------------------- | 1 | 0.568167 | 15.460610 | | 2 | 0.615660 | 16.752959 | | 3 | 0.751948 | 20.461554 | | 4 | 0.791750 | 21.544604 | | 5 | 0.850153 | 23.133835 | | 6 | 0.906545 | 24.668356 | | 7 | 0.939323 | 25.560273 | | 8 | 0.939323 | 25.560273 | | 9 | 1.007163 | 27.406303 | | 10 | 1.007163 | 27.406303 | | 11 | 1.099453 | 29.917628 | | 12 | 1.143865 | 31.126147 | | 13 | 1.154584 | 31.417830 | | 14 | 1.154584 | 31.417830 | | 15 | 1.179201 | 32.087706 | | 16 | 1.179201 | 32.087706 | | 17 | 1.441091 | 39.214082 | | 18 | 1.464529 | 39.851856 | | 19 | 1.682313 | 45.778063 | | 20 | 1.728321 | 47.029998 | ------------------------------------------------------------- *** Quasiparticle energies obtained by linearization *** -------------------------------------------------------------------------------------------------------------------------------- Unrestricted one-shot G0W0 calculation (eV) -------------------------------------------------------------------------------------------------------------------------------- | | e_HF | Sig_c | Z | e_QP | | #| up dw | up dw | up dw | up dw | -------------------------------------------------------------------------------------------------------------------------------- | 1| -13.453543 -13.453543| 0.060731 0.060731| 0.947745 0.947745| -13.395985 -13.395985| | 2| 1.827687 1.827687| -0.870972 -0.870972| 0.972639 0.972639| 0.980546 0.980546| | 3| 6.606839 6.606839| -0.273133 -0.273133| 0.989680 0.989680| 6.336525 6.336525| | 4| 9.532790 9.532790| -1.055339 -1.055339| 0.962256 0.962256| 8.517283 8.517283| | 5| 11.774712 11.774712| -0.607646 -0.607646| 0.979654 0.979654| 11.179429 11.179429| | 6| 11.774712 11.774712| -0.607646 -0.607646| 0.979654 0.979654| 11.179429 11.179429| | 7| 15.979754 15.979754| -1.224138 -1.224138| 0.830985 0.830985| 14.962513 14.962513| | 8| 17.640515 17.640515| -0.827437 -0.827437| 0.958751 0.958751| 16.847209 16.847209| | 9| 17.640515 17.640515| -0.827437 -0.827437| 0.958751 0.958751| 16.847209 16.847209| | 10| 25.422877 25.422877| -1.033669 -1.033669| 0.780035 0.780035| 24.616579 24.616579| | 11| 31.499267 31.499267| -0.185805 -0.185805| 0.192979 0.192979| 31.463410 31.463410| | 12| 33.754045 33.754045| -2.358237 -2.358237| 0.232173 0.232173| 33.206525 33.206525| | 13| 45.190537 45.190537| -1.248138 -1.248138| 0.662029 0.662029| 44.364234 44.364234| | 14| 47.935180 47.935180| -0.981878 -0.981878| 0.756976 0.756976| 47.191922 47.191922| | 15| 47.935180 47.935180| -0.981878 -0.981878| 0.756976 0.756976| 47.191922 47.191922| | 16| 52.687130 52.687130| -1.501969 -1.501969| 0.263211 0.263211| 52.291796 52.291796| | 17| 52.687130 52.687130| -1.501969 -1.501969| 0.263211 0.263211| 52.291796 52.291796| | 18| 53.467330 53.467330| -0.930511 -0.930511| 0.801494 0.801494| 52.721531 52.721531| | 19| 53.467330 53.467330| -0.930511 -0.930511| 0.801494 0.801494| 52.721531 52.721531| | 20| 53.922776 53.922776| -0.613666 -0.613666| 0.895957 0.895957| 53.372958 53.372958| | 21| 53.922776 53.922776| -0.613666 -0.613666| 0.895957 0.895957| 53.372958 53.372958| | 22| 60.105445 60.105445| -1.226281 -1.226281| 0.910769 0.910769| 58.988586 58.988586| | 23| 60.105445 60.105445| -1.226281 -1.226281| 0.910769 0.910769| 58.988586 58.988586| | 24| 61.518717 61.518717| -6.860716 -6.860716| 0.061106 0.061106| 61.099485 61.099485| | 25| 68.115338 68.115338| -1.274668 -1.274668| 0.356696 0.356696| 67.660668 67.660668| | 26| 72.867802 72.867802| 0.742043 0.742043| 0.120498 0.120498| 72.957216 72.957216| | 27| 72.867802 72.867802| 0.742043 0.742043| 0.120498 0.120498| 72.957216 72.957216| | 28| 83.094875 83.094875| -0.468017 -0.468017| 0.380993 0.380993| 82.916564 82.916564| | 29| 84.966418 84.966418| 2.723734 2.723734| 0.044834 0.044834| 85.088535 85.088535| | 30| 98.177659 98.177659| 4.700425 4.700425| 0.035118 0.035118| 98.342730 98.342730| | 31| 120.045885 120.045885| -1.013545 -1.013545| 0.819752 0.819752| 119.215029 119.215029| | 32| 120.045885 120.045885| -1.013545 -1.013545| 0.819752 0.819752| 119.215029 119.215029| | 33| 123.471958 123.471958| -1.381285 -1.381285| 0.672508 0.672508| 122.543032 122.543032| | 34| 123.471958 123.471958| -1.381285 -1.381285| 0.672508 0.672508| 122.543032 122.543032| | 35| 125.323471 125.323471| -0.366412 -0.366412| 0.598675 0.598675| 125.104109 125.104109| | 36| 131.603495 131.603495| -1.415820 -1.415820| 0.673228 0.673228| 130.650326 130.650326| | 37| 155.600113 155.600113| -0.256290 -0.256290| 0.791843 0.791843| 155.397171 155.397171| | 38| 155.600113 155.600113| -0.256290 -0.256290| 0.791843 0.791843| 155.397171 155.397171| | 39| 159.972685 159.972685| -0.839149 -0.839149| 0.359800 0.359800| 159.670760 159.670760| | 40| 160.367657 160.367657| -0.948961 -0.948961| 0.928859 0.928859| 159.486206 159.486206| | 41| 160.367657 160.367657| -0.948961 -0.948961| 0.928859 0.928859| 159.486206 159.486206| | 42| 164.475622 164.475622| -1.285511 -1.285511| 0.937024 0.937024| 163.271067 163.271067| | 43| 164.475622 164.475622| -1.285511 -1.285511| 0.937024 0.937024| 163.271067 163.271067| | 44| 165.808408 165.808408| -1.386451 -1.386451| 0.929896 0.929896| 164.519153 164.519153| | 45| 165.808408 165.808408| -1.386451 -1.386451| 0.929896 0.929896| 164.519153 164.519153| | 46| 170.560451 170.560451| -2.045411 -2.045411| 0.784620 0.784620| 168.955580 168.955580| | 47| 170.560451 170.560451| -2.045411 -2.045411| 0.784620 0.784620| 168.955580 168.955580| | 48| 186.646177 186.646177| 1.018653 1.018653| 0.434432 0.434432| 187.088713 187.088713| | 49| 186.646177 186.646177| 1.018653 1.018653| 0.434432 0.434432| 187.088713 187.088713| | 50| 213.745378 213.745378| -2.384879 -2.384879| 0.151174 0.151174| 213.384845 213.384845| | 51| 220.086111 220.086111| -2.853479 -2.853479| 0.488996 0.488996| 218.690771 218.690771| | 52| 220.086111 220.086111| -2.853479 -2.853479| 0.488996 0.488996| 218.690771 218.690771| | 53| 222.241305 222.241305| -3.547605 -3.547605| 0.336466 0.336466| 221.047656 221.047656| | 54| 222.241305 222.241305| -3.547605 -3.547605| 0.336466 0.336466| 221.047656 221.047656| | 55| 223.574835 223.574835| -3.092690 -3.092690| 0.598657 0.598657| 221.723376 221.723376| | 56| 223.574835 223.574835| -3.092690 -3.092690| 0.598657 0.598657| 221.723376 221.723376| | 57| 233.515014 233.515014| -4.601158 -4.601158| 0.111155 0.111155| 233.003574 233.003574| | 58| 233.515014 233.515014| -4.601158 -4.601158| 0.111155 0.111155| 233.003574 233.003574| | 59| 237.457129 237.457129| -5.127923 -5.127923| 0.159945 0.159945| 236.636943 236.636943| | 60| 251.062729 251.062729| -3.923883 -3.923883| 0.545011 0.545011| 248.924168 248.924168| | 61| 261.171815 261.171815| -3.909432 -3.909432| 0.225482 0.225482| 260.290307 260.290307| | 62| 264.260720 264.260720| -2.370333 -2.370333| 0.793275 0.793275| 262.380395 262.380395| | 63| 264.260720 264.260720| -2.370333 -2.370333| 0.793275 0.793275| 262.380395 262.380395| | 64| 265.563329 265.563329| -2.468900 -2.468900| 0.741055 0.741055| 263.733739 263.733739| | 65| 265.563329 265.563329| -2.468900 -2.468900| 0.741055 0.741055| 263.733739 263.733739| | 66| 269.232204 269.232204| -2.628338 -2.628338| 0.824618 0.824618| 267.064829 267.064829| | 67| 270.553437 270.553437| -2.993622 -2.993622| 0.516411 0.516411| 269.007497 269.007497| | 68| 276.820374 276.820374| -7.950418 -7.950418| 0.154759 0.154759| 275.589978 275.589978| | 69| 615.200101 615.200101| -1.088023 -1.088023| 0.966607 0.966607| 614.148411 614.148411| | 70| 638.231228 638.231228| -5.402894 -5.402894| 0.218152 0.218152| 637.052576 637.052576| -------------------------------------------------------------------------------------------------------------------------------- UG0W0 HOMO energy: -13.395985 eV UG0W0 LUMO energy: 0.980546 eV UG0W0 HOMO-LUMO gap : 14.376531 eV -------------------------------------------------------------------------------------------------------------------------------- RPA@UG0W0 total energy : -1.057529 au RPA@UG0W0 correlation energy: -0.038097 au GM@UG0W0 total energy : -1.090414 au GM@UG0W0 correlation energy: -0.070982 au -------------------------------------------------------------------------------------------------------------------------------- ------------------------------------------------------------- BSE@UGW calculation: spin-conserved manifold ------------------------------------------------------------- | State | Excitation energy (au) | Excitation energy (eV) | ------------------------------------------------------------- | 1 | 0.217823 | 5.927270 | | 2 | 0.299739 | 8.156307 | | 3 | 0.453819 | 12.349037 | | 4 | 0.494352 | 13.451996 | | 5 | 0.544125 | 14.806403 | | 6 | 0.544125 | 14.806403 | | 7 | 0.548520 | 14.925998 | | 8 | 0.582117 | 15.840199 | | 9 | 0.621264 | 16.905455 | | 10 | 0.621264 | 16.905455 | | 11 | 0.702862 | 19.125852 | | 12 | 0.753183 | 20.495164 | | 13 | 0.795997 | 21.660174 | | 14 | 0.795997 | 21.660174 | | 15 | 0.823918 | 22.419940 | | 16 | 0.823918 | 22.419940 | | 17 | 1.084671 | 29.515414 | | 18 | 1.109344 | 30.186784 | | 19 | 1.288928 | 35.073527 | | 20 | 1.314423 | 35.767260 | ------------------------------------------------------------- --------------------------------------------------------------- Transition dipole moment (au) --------------------------------------------------------------- # X Y Z dip. str. osc. str. --------------------------------------------------------------- 1 0.000000 -0.000000 -0.000000 0.000000 0.000000 2 -0.000000 -0.000000 -1.480712 2.192508 0.438120 3 -0.000000 -0.000000 0.269460 0.072608 0.021967 4 0.000000 -0.000000 -0.000000 0.000000 0.000000 5 0.000000 -0.000000 -0.000000 0.000000 0.000000 6 0.000000 0.000000 -0.000000 0.000000 0.000000 7 -0.000000 0.000000 -0.000000 0.000000 0.000000 8 0.000000 -0.000000 -0.239851 0.057528 0.022326 9 1.265930 0.430039 -0.000000 1.787513 0.740345 10 -0.430039 1.265930 -0.000000 1.787513 0.740345 11 -0.000000 -0.000000 0.591128 0.349432 0.163735 12 -0.000000 -0.000000 0.000000 0.000000 0.000000 13 -0.223436 0.004413 0.000000 0.049943 0.026503 14 0.004413 0.223436 0.000000 0.049943 0.026503 15 0.000000 -0.000000 -0.000000 0.000000 0.000000 16 -0.000000 -0.000000 -0.000000 0.000000 0.000000 17 -0.000000 0.000000 0.000000 0.000000 0.000000 18 -0.000000 0.000000 -0.149831 0.022449 0.016603 19 0.000000 0.000000 -0.067526 0.004560 0.003918 20 0.000000 0.000000 -0.000000 0.000000 0.000000 --------------------------------------------------------------- ------------------------------------------------------------- Excitation n. 1: 5.927270 eV f = 0.0000 = 0.7498 ------------------------------------------------------------- 1A -> 2A = 0.683483 1A -> 4A = -0.177455 1B -> 2B = -0.683483 1B -> 4B = -0.177455 ------------------------------------------------------------- Excitation n. 2: 8.156307 eV f = 0.4381 = 0.0824 ------------------------------------------------------------- 1A -> 2A = 0.692674 1A -> 3A = -0.120069 1B -> 2B = 0.692674 1B -> 3B = 0.120069 ------------------------------------------------------------- Excitation n. 3: 12.349037 eV f = 0.0220 = 1.5247 ------------------------------------------------------------- 1A -> 2A = 0.131202 1A -> 3A = 0.684579 1B -> 2B = 0.131202 1B -> 3B = -0.684579 ------------------------------------------------------------- Excitation n. 4: 13.451996 eV f = 0.0000 = 0.9311 ------------------------------------------------------------- 1A -> 3A = 0.676770 1A -> 4A = -0.188845 1B -> 3B = 0.676770 1B -> 4B = -0.188845 ------------------------------------------------------------- Excitation n. 5: 14.806403 eV f = 0.0000 = 1.5546 ------------------------------------------------------------- 1A -> 5A = 0.389104 1A -> 6A = -0.586765 1B -> 5B = -0.431596 1B -> 6B = -0.556256 ------------------------------------------------------------- Excitation n. 6: 14.806403 eV f = 0.0000 = 1.5546 ------------------------------------------------------------- 1A -> 5A = 0.586765 1A -> 6A = 0.389104 1B -> 5B = -0.556256 1B -> 6B = 0.431596 ------------------------------------------------------------- Excitation n. 7: 14.925998 eV f = 0.0000 = 1.0468 ------------------------------------------------------------- 1A -> 2A = -0.166126 1A -> 3A = -0.202451 1A -> 4A = -0.654589 1B -> 2B = 0.166126 1B -> 3B = -0.202451 1B -> 4B = -0.654589 ------------------------------------------------------------- Excitation n. 8: 15.840199 eV f = 0.0223 = 0.4234 ------------------------------------------------------------- 1A -> 3A = 0.106402 1A -> 4A = -0.696040 1B -> 3B = -0.106402 1B -> 4B = 0.696040 ------------------------------------------------------------- Excitation n. 9: 16.905455 eV f = 0.7403 = 0.4714 ------------------------------------------------------------- 1A -> 5A = 0.700778 1B -> 5B = 0.700353 ------------------------------------------------------------- Excitation n. 10: 16.905455 eV f = 0.7403 = 0.4714 ------------------------------------------------------------- 1A -> 6A = 0.700778 1B -> 6B = -0.700353 ------------------------------------------------------------- Excitation n. 11: 19.125852 eV f = 0.1637 = 1.5597 ------------------------------------------------------------- 1A -> 7A = 0.699225 1B -> 7B = 0.699225 ------------------------------------------------------------- Excitation n. 12: 20.495164 eV f = 0.0000 = 0.4196 ------------------------------------------------------------- 1A -> 7A = -0.703676 1B -> 7B = 0.703676 ------------------------------------------------------------- Excitation n. 13: 21.660174 eV f = 0.0265 = 1.5275 ------------------------------------------------------------- 1A -> 8A = -0.697526 1B -> 8B = -0.179375 1B -> 9B = -0.677048 ------------------------------------------------------------- Excitation n. 14: 21.660174 eV f = 0.0265 = 1.5275 ------------------------------------------------------------- 1A -> 9A = -0.697526 1B -> 8B = 0.677048 1B -> 9B = -0.179375 ------------------------------------------------------------- Excitation n. 15: 22.419940 eV f = 0.0000 = 0.4460 ------------------------------------------------------------- 1A -> 8A = -0.695828 1A -> 9A = -0.110082 1B -> 8B = 0.134992 1B -> 9B = 0.691428 ------------------------------------------------------------- Excitation n. 16: 22.419940 eV f = 0.0000 = 0.4460 ------------------------------------------------------------- 1A -> 8A = 0.110082 1A -> 9A = -0.695828 1B -> 8B = -0.691428 1B -> 9B = 0.134992 ------------------------------------------------------------- Excitation n. 17: 29.515414 eV f = 0.0000 = 1.5728 ------------------------------------------------------------- 1A -> 10A = 0.701223 1B -> 10B = 0.701223 ------------------------------------------------------------- Excitation n. 18: 30.186784 eV f = 0.0166 = 0.4304 ------------------------------------------------------------- 1A -> 10A = -0.702893 1B -> 10B = 0.702893 ------------------------------------------------------------- Excitation n. 19: 35.073527 eV f = 0.0039 = 1.3752 ------------------------------------------------------------- 1A -> 11A = -0.703345 1B -> 11B = -0.703345 ------------------------------------------------------------- Excitation n. 20: 35.767260 eV f = 0.0000 = 1.0307 ------------------------------------------------------------- 1A -> 11A = 0.669066 1A -> 12A = 0.223850 1B -> 11B = -0.669066 1B -> 12B = 0.223850 Thomas-Reiche-Kuhn sum rule = 2.200365 ------------------------------------------------------------------------------- Tr@BSE@UG0W0 correlation energy (spin-conserved) = 0.0000000000 Tr@BSE@UG0W0 correlation energy (spin-flip) = 0.0000000000 Tr@BSE@UG0W0 correlation energy = 0.0000000000 Tr@BSE@UG0W0 total energy = -1.0194324179 ------------------------------------------------------------------------------- Total CPU time for G0W0 = 0.538 seconds Total CPU time for QuAcK = 21.495 seconds