210 significant shell pairs computed in 0.000132 seconds 0 Computed Electron repulsion integrals Integrals in parallel in 3.644409 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 1.7952398192 ------------------ Nuclear repulsion energy = 0.5570286428 ------------------ 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 = 1.210 seconds Lowdin orthogonalization ************************************************ * Unrestricted Hartree-Fock calculation * ************************************************ ---------------------------------------------------------- | # | E(UHF) | Ex(UHF) | Conv | ---------------------------------------------------------- | 1 | -1.0578505296 | -0.7000229403 | 1.000000 | | 2 | -1.1074586429 | -0.6158737459 | 0.023458 | | 3 | -1.1098478030 | -0.5989268991 | 0.009883 | | 4 | -1.1103412682 | -0.5949822233 | 0.007165 | | 5 | -1.1106275039 | -0.5937799155 | 0.005776 | | 6 | -1.1108208736 | -0.5932649986 | 0.004796 | | 7 | -1.1109535706 | -0.5929788023 | 0.003982 | | 8 | -1.1110449188 | -0.5927972052 | 0.003306 | | 9 | -1.1111078970 | -0.5926756199 | 0.002747 | | 10 | -1.1111513584 | -0.5925925616 | 0.002282 | | 11 | -1.1111813712 | -0.5925353980 | 0.001897 | | 12 | -1.1112021063 | -0.5924959449 | 0.001577 | | 13 | -1.1112164364 | -0.5924686850 | 0.001311 | | 14 | -1.1112263421 | -0.5924498411 | 0.001090 | | 15 | -1.1112331905 | -0.5924368123 | 0.000906 | | 16 | -1.1112379256 | -0.5924278031 | 0.000754 | | 17 | -1.1112411998 | -0.5924215731 | 0.000627 | | 18 | -1.1112434640 | -0.5924172647 | 0.000521 | | 19 | -1.1112450298 | -0.5924142852 | 0.000433 | | 20 | -1.1112461126 | -0.5924122247 | 0.000360 | | 21 | -1.1112468615 | -0.5924107997 | 0.000300 | | 22 | -1.1112473793 | -0.5924098142 | 0.000249 | | 23 | -1.1112477375 | -0.5924091326 | 0.000207 | | 24 | -1.1112479852 | -0.5924086612 | 0.000172 | | 25 | -1.1112481565 | -0.5924083352 | 0.000143 | | 26 | -1.1112482750 | -0.5924081098 | 0.000119 | | 27 | -1.1112483569 | -0.5924079539 | 0.000099 | | 28 | -1.1112484136 | -0.5924078460 | 0.000082 | | 29 | -1.1112484527 | -0.5924077715 | 0.000069 | | 30 | -1.1112484798 | -0.5924077199 | 0.000057 | | 31 | -1.1112484986 | -0.5924076842 | 0.000047 | | 32 | -1.1112485116 | -0.5924076595 | 0.000039 | | 33 | -1.1112485205 | -0.5924076425 | 0.000033 | | 34 | -1.1112485267 | -0.5924076307 | 0.000027 | | 35 | -1.1112485310 | -0.5924076225 | 0.000023 | | 36 | -1.1112485340 | -0.5924076169 | 0.000019 | | 37 | -1.1112485360 | -0.5924076130 | 0.000016 | | 38 | -1.1112485374 | -0.5924076103 | 0.000013 | | 39 | -1.1112485384 | -0.5924076084 | 0.000011 | | 40 | -1.1112485391 | -0.5924076071 | 0.000009 | | 41 | -1.1112485396 | -0.5924076062 | 0.000008 | | 42 | -1.1112485399 | -0.5924076056 | 0.000006 | | 43 | -1.1112485401 | -0.5924076052 | 0.000005 | | 44 | -1.1112485403 | -0.5924076049 | 0.000004 | | 45 | -1.1112485404 | -0.5924076047 | 0.000004 | | 46 | -1.1112485405 | -0.5924076045 | 0.000003 | | 47 | -1.1112485405 | -0.5924076044 | 0.000002 | | 48 | -1.1112485405 | -0.5924076044 | 0.000002 | | 49 | -1.1112485406 | -0.5924076043 | 0.000002 | | 50 | -1.1112485406 | -0.5924076043 | 0.000001 | | 51 | -1.1112485406 | -0.5924076043 | 0.000001 | | 52 | -1.1112485406 | -0.5924076043 | 0.000001 | | 53 | -1.1112485406 | -0.5924076042 | 0.000001 | | 54 | -1.1112485406 | -0.5924076042 | 0.000001 | | 55 | -1.1112485406 | -0.5924076042 | 0.000001 | | 56 | -1.1112485406 | -0.5924076042 | 0.000000 | | 57 | -1.1112485406 | -0.5924076042 | 0.000000 | | 58 | -1.1112485406 | -0.5924076042 | 0.000000 | | 59 | -1.1112485406 | -0.5924076042 | 0.000000 | | 60 | -1.1112485406 | -0.5924076042 | 0.000000 | | 61 | -1.1112485406 | -0.5924076042 | 0.000000 | | 62 | -1.1112485406 | -0.5924076042 | 0.000000 | | 63 | -1.1112485406 | -0.5924076042 | 0.000000 | | 64 | -1.1112485406 | -0.5924076042 | 0.000000 | | 65 | -1.1112485406 | -0.5924076042 | 0.000000 | ---------------------------------------------------------- ------------------------------------------------- Summary ------------------------------------------------- One-electron energy: -2.2606847877 au One-electron a energy: -1.1303423938 au One-electron b energy: -1.1303423938 au Kinetic energy: 0.9515750331 au Kinetic a energy: 0.4757875166 au Kinetic b energy: 0.4757875166 au Potential energy: -3.2122598208 au Potential a energy: -1.6061299104 au Potential b energy: -1.6061299104 au ------------------------------------------------- Two-electron energy: 0.5924076042 au Two-electron aa energy: -0.0000000000 au Two-electron ab energy: 0.5924076042 au Two-electron bb energy: 0.0000000000 au Hartree energy: 1.1848152084 au Hartree aa energy: 0.2962038021 au Hartree ab energy: 0.5924076042 au Hartree bb energy: 0.2962038021 au Exchange energy: -0.5924076042 au Exchange a energy: -0.2962038021 au Exchange b energy: -0.2962038021 au ------------------------------------------------- Electronic energy: -1.6682771834 au Nuclear repulsion: 0.5570286428 au UHF energy: -1.1112485406 au ------------------------------------------------- UHF HOMO a energy: -14.637951 eV UHF LUMO a energy: 3.185445 eV UHF HOMOa-LUMOa gap: 17.823396 eV ------------------------------------------------- UHF HOMO b energy: -14.637951 eV UHF LUMO b energy: 3.185445 eV UHF HOMOb-LUMOb gap : 17.823396 eV ------------------------------------------------- S (exact) : 1.000000 S : 1.000000 (exact) : 0.000000 : 0.000000 ------------------------------------------------- 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 -0.74294636 0.46060592 0.08014249 -0.19160156 0.00000000 2 0.03172214 0.13734234 0.19450764 0.51658348 0.00000000 3 0.09749753 -0.57502663 -1.65317962 -1.85275323 0.00000000 4 0.09371030 1.98142388 1.11742960 2.78846137 0.00000000 5 0.00000000 0.00000000 0.00000000 0.00000000 0.04041579 6 0.00000000 0.00000000 0.00000000 0.00000000 0.47259837 7 -0.00480147 0.01289672 0.00208300 0.07789195 0.00000000 8 0.00000000 0.00000000 0.00000000 0.00000000 -0.14458927 9 0.00000000 0.00000000 0.00000000 0.00000000 -1.69074166 10 -0.00537836 -0.01556259 -0.03399303 -0.09710351 0.00000000 11 0.00000000 0.00000000 0.00000000 0.00000000 0.07272903 12 0.00000000 0.00000000 0.00000000 0.00000000 0.85045043 13 -0.02228675 0.11063305 0.00538060 0.65092392 0.00000000 14 -0.00114394 0.00524745 0.01470088 0.01233190 0.00000000 15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 16 0.00000000 0.00000000 0.00000000 0.00000000 0.00027959 17 -0.00114394 0.00524745 0.01470088 0.01233190 0.00000000 18 0.00000000 0.00000000 0.00000000 0.00000000 0.00326938 19 -0.00240592 0.01186231 0.01564374 0.03467994 0.00000000 20 0.00036327 0.07358429 0.20054352 0.22957698 0.00000000 21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 22 0.00000000 0.00000000 0.00000000 0.00000000 -0.00016098 23 0.00036327 0.07358429 0.20054352 0.22957698 0.00000000 24 0.00000000 0.00000000 0.00000000 0.00000000 -0.00188235 25 -0.00397344 0.14454922 0.17858775 0.46777549 0.00000000 26 0.00000000 0.00000000 0.00000000 0.00000000 0.05878231 27 0.00000000 0.00000000 0.00000000 0.00000000 0.30739926 28 -0.00092524 0.00956245 0.00275282 0.04523975 0.00000000 29 0.00000000 0.00000000 0.00000000 0.00000000 0.02628825 30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 31 0.00000000 0.00000000 0.00000000 0.00000000 0.02640040 32 0.00000000 0.00000000 0.00000000 0.00000000 0.68736565 33 -0.00092524 0.00956245 0.00275282 0.04523975 0.00000000 34 0.00000000 0.00000000 0.00000000 0.00000000 0.30871077 35 -0.00277499 0.04151298 0.00987216 0.16718968 0.00000000 36 -0.74294510 -0.46060667 0.08014250 0.19160172 0.00000000 37 0.03172223 -0.13734237 0.19450733 -0.51658387 0.00000000 38 0.09749784 0.57502793 -1.65317804 1.85275510 0.00000000 39 0.09371051 -1.98142478 1.11742598 -2.78846225 0.00000000 40 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0.00000000 57 0.00000000 0.00000000 0.00000000 0.00000000 0.00016098 58 0.00036327 -0.07358442 0.20054334 -0.22957725 0.00000000 59 0.00000000 0.00000000 0.00000000 0.00000000 0.00188237 60 -0.00397343 -0.14454935 0.17858740 -0.46777571 0.00000000 61 0.00000000 0.00000000 0.00000000 0.00000000 0.05878229 62 0.00000000 0.00000000 0.00000000 0.00000000 0.30739916 63 0.00092524 0.00956249 -0.00275279 0.04523969 0.00000000 64 0.00000000 0.00000000 0.00000000 0.00000000 0.02628824 65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 66 0.00000000 0.00000000 0.00000000 0.00000000 0.02640040 67 0.00000000 0.00000000 0.00000000 0.00000000 0.68736541 68 0.00092524 0.00956249 -0.00275279 0.04523969 0.00000000 69 0.00000000 0.00000000 0.00000000 0.00000000 0.30871066 70 0.00277499 0.04151306 -0.00987204 0.16718954 0.00000000 6 7 8 9 10 1 0.00000000 -0.22905840 0.00000000 0.00000000 0.21892718 2 0.00000000 -0.06245074 0.00000000 0.00000000 0.61046792 3 0.00000000 1.16991992 0.00000000 0.00000000 9.62109606 4 0.00000000 -0.41087298 0.00000000 0.00000000 0.93765956 5 -0.47259837 0.00000000 0.09795476 -0.64922739 0.00000000 6 0.04041579 0.00000000 0.64922739 0.09795476 0.00000000 7 0.00000000 -0.63430042 0.00000000 0.00000000 0.27168813 8 1.69074166 0.00000000 -0.36032498 2.38817234 0.00000000 9 -0.14458927 0.00000000 -2.38817234 -0.36032498 0.00000000 10 0.00000000 2.32123516 0.00000000 0.00000000 -0.46507632 11 -0.85045043 0.00000000 0.26624625 -1.76463460 0.00000000 12 0.07272903 0.00000000 1.76463460 0.26624625 0.00000000 13 0.00000000 -1.43647374 0.00000000 0.00000000 6.25399028 14 0.00000000 -0.01115487 0.00000000 0.00000000 0.00827921 15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 16 -0.00326938 0.00000000 -0.00104519 0.00692731 0.00000000 17 0.00000000 -0.01115487 0.00000000 0.00000000 0.00827921 18 0.00027959 0.00000000 -0.00692731 -0.00104519 0.00000000 19 0.00000000 0.01710144 0.00000000 0.00000000 0.03007399 20 0.00000000 -0.03499467 0.00000000 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14 15 1 1.88425345 -1.93966165 0.00000000 0.00000000 0.00000000 2 0.93157573 -1.58585808 0.00000000 0.00000000 0.00000000 3 -4.26795610 8.70860789 0.00000000 0.00000000 0.00000000 4 0.27988640 -1.28489495 0.00000000 0.00000000 0.00000000 5 0.00000000 0.00000000 0.24865826 1.42024762 0.00000000 6 0.00000000 0.00000000 1.42024762 -0.24865826 0.00000000 7 -0.22442081 -0.06293655 0.00000000 0.00000000 0.00000000 8 0.00000000 0.00000000 -0.93708247 -5.35228208 0.00000000 9 0.00000000 0.00000000 -5.35228208 0.93708247 0.00000000 10 0.83445453 0.02065771 0.00000000 0.00000000 0.00000000 11 0.00000000 0.00000000 0.16892131 0.96481852 0.00000000 12 0.00000000 0.00000000 0.96481852 -0.16892131 0.00000000 13 -0.40115413 1.53007895 0.00000000 0.00000000 0.00000000 14 0.03535753 -0.02557742 0.00000000 0.00000000 -0.08428319 15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000064 16 0.00000000 0.00000000 0.00184441 0.01053460 0.00000000 17 0.03535753 -0.02557742 0.00000000 0.00000000 0.08428319 18 0.00000000 0.00000000 0.01053460 -0.00184441 0.00000000 19 0.05511643 -0.07697472 0.00000000 0.00000000 0.00000000 20 0.72445431 -0.82654753 0.00000000 0.00000000 0.57129683 21 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000436 22 0.00000000 0.00000000 -0.00872300 -0.04982266 0.00000000 23 0.72445431 -0.82654753 0.00000000 0.00000000 -0.57129683 24 0.00000000 0.00000000 -0.04982266 0.00872300 0.00000000 25 0.62237326 -0.98401864 0.00000000 0.00000000 0.00000000 26 0.00000000 0.00000000 0.36842388 2.10430630 0.00000000 27 0.00000000 0.00000000 0.94107439 -0.16476417 0.00000000 28 -0.15161444 -0.04392085 0.00000000 0.00000000 -0.01472331 29 0.00000000 0.00000000 0.16476417 0.94107439 0.00000000 30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000011 31 0.00000000 0.00000000 0.16542587 0.94485381 0.00000000 32 0.00000000 0.00000000 2.10430630 -0.36842388 0.00000000 33 -0.15161444 -0.04392085 0.00000000 0.00000000 0.01472331 34 0.00000000 0.00000000 0.94485381 -0.16542587 0.00000000 35 -0.32803127 -0.18580087 0.00000000 0.00000000 0.00000000 36 1.88425214 1.93966335 0.00000000 0.00000000 0.00000000 37 0.93157507 1.58585882 0.00000000 0.00000000 0.00000000 38 -4.26793804 -8.70861137 0.00000000 0.00000000 0.00000000 39 0.27988601 1.28489504 0.00000000 0.00000000 0.00000000 40 0.00000000 0.00000000 0.24865818 1.42024717 0.00000000 41 0.00000000 0.00000000 1.42024717 -0.24865818 0.00000000 42 0.22442057 -0.06293625 0.00000000 0.00000000 0.00000000 43 0.00000000 0.00000000 -0.93708216 -5.35228030 0.00000000 44 0.00000000 0.00000000 -5.35228030 0.93708216 0.00000000 45 -0.83445405 0.02065656 0.00000000 0.00000000 0.00000000 46 0.00000000 0.00000000 0.16892121 0.96481795 0.00000000 47 0.00000000 0.00000000 0.96481795 -0.16892121 0.00000000 48 0.40114604 1.53007941 0.00000000 0.00000000 0.00000000 49 0.03535752 0.02557745 0.00000000 0.00000000 -0.08428318 50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000064 51 0.00000000 0.00000000 -0.00184441 -0.01053461 0.00000000 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-0.88945314 0.58201842 -31.72180902 39.50797857 4 0.00000000 -0.14496779 -0.00082573 -15.55845913 16.77322659 5 -0.05214114 0.00000000 0.00000000 0.00000000 0.00000000 6 0.05645022 0.00000000 0.00000000 0.00000000 0.00000000 7 0.00000000 -0.68722397 -1.65881807 0.39101096 1.71164118 8 0.70223018 0.00000000 0.00000000 0.00000000 0.00000000 9 -0.76026429 0.00000000 0.00000000 0.00000000 0.00000000 10 0.00000000 -1.79841912 10.36850696 -0.67946373 -4.76359373 11 -0.22131807 0.00000000 0.00000000 0.00000000 0.00000000 12 0.23960837 0.00000000 0.00000000 0.00000000 0.00000000 13 0.00000000 0.48449439 1.95241409 0.03604287 2.20421074 14 0.00000000 0.06075391 0.31154216 3.53273084 -3.85248804 15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 16 -0.57878312 0.00000000 0.00000000 0.00000000 0.00000000 17 0.00000000 0.06075391 0.31154216 3.53273084 -3.85248804 18 0.62661525 0.00000000 0.00000000 0.00000000 0.00000000 19 0.00000000 -0.14397849 2.34229220 3.60530610 -3.03117959 20 0.00000000 0.04426269 0.66429181 3.19275696 -3.94363937 21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 22 -0.49564617 0.00000000 0.00000000 0.00000000 0.00000000 23 0.00000000 0.04426269 0.66429181 3.19275696 -3.94363937 24 0.53660765 0.00000000 0.00000000 0.00000000 0.00000000 25 0.00000000 1.22184738 4.57665887 3.08381815 -3.03737410 26 -0.43406051 0.00000000 0.00000000 0.00000000 0.00000000 27 0.21016015 0.00000000 0.00000000 0.00000000 0.00000000 28 0.00000000 0.17157030 -1.36337865 0.20176245 1.03371922 29 -0.19411776 0.00000000 0.00000000 0.00000000 0.00000000 30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 31 -1.11578834 0.00000000 0.00000000 0.00000000 0.00000000 32 0.46993239 0.00000000 0.00000000 0.00000000 0.00000000 33 0.00000000 0.17157030 -1.36337865 0.20176245 1.03371922 34 1.20799997 0.00000000 0.00000000 0.00000000 0.00000000 35 0.00000000 2.08300184 -0.57667142 0.10545674 3.19841365 36 0.00000000 0.82771671 -1.52866027 54.71395792 60.55090934 37 0.00000000 -1.29196483 -3.00408091 -26.57440043 -29.10779099 38 0.00000000 -0.88945314 -0.58201837 -31.72180929 -39.50797834 39 0.00000000 -0.14496778 0.00082576 -15.55845925 -16.77322647 40 0.05214113 0.00000000 0.00000000 0.00000000 0.00000000 41 -0.05645021 0.00000000 0.00000000 0.00000000 0.00000000 42 0.00000000 0.68722409 -1.65881807 -0.39101095 1.71164118 43 -0.70223006 0.00000000 0.00000000 0.00000000 0.00000000 44 0.76026416 0.00000000 0.00000000 0.00000000 0.00000000 45 0.00000000 1.79841853 10.36850697 0.67946369 -4.76359374 46 0.22131807 0.00000000 0.00000000 0.00000000 0.00000000 47 -0.23960836 0.00000000 0.00000000 0.00000000 0.00000000 48 0.00000000 -0.48449436 1.95241409 -0.03604286 2.20421074 49 0.00000000 0.06075390 -0.31154215 3.53273087 3.85248801 50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 51 -0.57878312 0.00000000 0.00000000 0.00000000 0.00000000 52 0.00000000 0.06075390 -0.31154215 3.53273087 3.85248801 53 0.62661525 0.00000000 0.00000000 0.00000000 0.00000000 54 0.00000000 -0.14397849 -2.34229218 3.60530612 3.03117957 55 0.00000000 0.04426270 -0.66429181 3.19275699 3.94363935 56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 57 -0.49564618 0.00000000 0.00000000 0.00000000 0.00000000 58 0.00000000 0.04426270 -0.66429181 3.19275699 3.94363935 59 0.53660766 0.00000000 0.00000000 0.00000000 0.00000000 60 0.00000000 1.22184744 -4.57665888 3.08381817 3.03737408 61 0.43406043 0.00000000 0.00000000 0.00000000 0.00000000 62 -0.21016012 0.00000000 0.00000000 0.00000000 0.00000000 63 0.00000000 -0.17157018 -1.36337865 -0.20176244 1.03371922 64 0.19411773 0.00000000 0.00000000 0.00000000 0.00000000 65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 66 1.11578831 0.00000000 0.00000000 0.00000000 0.00000000 67 -0.46993231 0.00000000 0.00000000 0.00000000 0.00000000 68 0.00000000 -0.17157018 -1.36337865 -0.20176244 1.03371922 69 -1.20799993 0.00000000 0.00000000 0.00000000 0.00000000 70 0.00000000 -2.08300158 -0.57667143 -0.10545671 3.19841365 --------------------------------------- UHF spin-up orbital energies --------------------------------------- 1 1 -0.53793479 2 0.11706295 3 0.22171981 4 0.42381070 5 0.44747812 6 0.44747812 7 0.70869848 8 0.73354072 9 0.73354072 10 1.04147394 11 1.09203692 12 1.28472439 13 1.70749527 14 1.70749527 15 1.92032855 16 1.92032855 17 1.94388408 18 2.12838963 19 2.12838963 20 2.33214139 21 2.33214139 22 2.46040865 23 2.46040865 24 2.49374419 25 2.95414448 26 3.16821229 27 3.16821229 28 3.23366638 29 3.36617432 30 4.31502603 31 4.35509470 32 4.35509470 33 4.70917876 34 4.70917876 35 4.71606798 36 5.78276186 37 5.78276186 38 5.79160219 39 5.79160219 40 6.45671161 41 6.45671161 42 6.49465742 43 6.72831648 44 6.72831648 45 7.61314217 46 7.61314217 47 7.83931025 48 7.83931025 49 7.85783467 50 8.07963318 51 8.07963318 52 8.37969097 53 8.37969097 54 8.41213451 55 8.41213451 56 8.78471607 57 9.06689957 58 9.48823180 59 9.64855152 60 9.70199653 61 9.70199653 62 9.78284504 63 9.78284504 64 10.48495260 65 10.65000453 66 10.65000453 67 11.06588982 68 13.67499171 69 22.77191174 70 26.28100616 --------------------------------------- UHF spin-down orbital energies --------------------------------------- 1 1 -0.53793479 2 0.11706295 3 0.22171981 4 0.42381070 5 0.44747812 6 0.44747812 7 0.70869848 8 0.73354072 9 0.73354072 10 1.04147394 11 1.09203692 12 1.28472439 13 1.70749527 14 1.70749527 15 1.92032855 16 1.92032855 17 1.94388408 18 2.12838963 19 2.12838963 20 2.33214139 21 2.33214139 22 2.46040865 23 2.46040865 24 2.49374419 25 2.95414448 26 3.16821229 27 3.16821229 28 3.23366638 29 3.36617432 30 4.31502603 31 4.35509470 32 4.35509470 33 4.70917876 34 4.70917876 35 4.71606798 36 5.78276186 37 5.78276186 38 5.79160219 39 5.79160219 40 6.45671161 41 6.45671161 42 6.49465742 43 6.72831648 44 6.72831648 45 7.61314217 46 7.61314217 47 7.83931025 48 7.83931025 49 7.85783467 50 8.07963318 51 8.07963318 52 8.37969097 53 8.37969097 54 8.41213451 55 8.41213451 56 8.78471607 57 9.06689957 58 9.48823180 59 9.64855152 60 9.70199653 61 9.70199653 62 9.78284504 63 9.78284504 64 10.48495260 65 10.65000453 66 10.65000453 67 11.06588982 68 13.67499171 69 22.77191174 70 26.28100616 Total CPU time for UHF = 5.510 seconds AO to MO transformation... Please be patient Total CPU time for AO to MO transformation = 15.678 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 | 0.654998 | 17.823396 | | 2 | 0.713098 | 19.404380 | | 3 | 0.759655 | 20.671255 | | 4 | 0.818456 | 22.271327 | | 5 | 0.961745 | 26.170428 | | 6 | 0.985413 | 26.814451 | | 7 | 0.985413 | 26.814451 | | 8 | 1.087944 | 29.604462 | | 9 | 1.087944 | 29.604462 | | 10 | 1.106020 | 30.096326 | | 11 | 1.246633 | 33.922619 | | 12 | 1.271476 | 34.598611 | | 13 | 1.271476 | 34.598611 | | 14 | 1.298835 | 35.343099 | | 15 | 1.307446 | 35.577412 | | 16 | 1.307446 | 35.577412 | | 17 | 1.579409 | 42.977901 | | 18 | 1.609734 | 43.803082 | | 19 | 1.629972 | 44.353789 | | 20 | 1.732371 | 47.140228 | ------------------------------------------------------------- *** 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| -14.637951 -14.637951| -0.550285 -0.550285| 0.952746 0.952746| -15.162234 -15.162234| | 2| 3.185445 3.185445| -0.331615 -0.331615| 0.986657 0.986657| 2.858255 2.858255| | 3| 6.033303 6.033303| -0.284014 -0.284014| 0.991595 0.991595| 5.751677 5.751677| | 4| 11.532477 11.532477| -0.793101 -0.793101| 0.970441 0.970441| 10.762819 10.762819| | 5| 12.176500 12.176500| -0.624276 -0.624276| 0.982577 0.982577| 11.563100 11.563100| | 6| 12.176500 12.176500| -0.624276 -0.624276| 0.982577 0.982577| 11.563100 11.563100| | 7| 19.284668 19.284668| -1.126245 -1.126245| 0.881103 0.881103| 18.292330 18.292330| | 8| 19.960660 19.960660| -0.771121 -0.771121| 0.965861 0.965861| 19.215864 19.215864| | 9| 19.960660 19.960660| -0.771121 -0.771121| 0.965861 0.965861| 19.215864 19.215864| | 10| 28.339949 28.339949| -0.765365 -0.765365| 0.938087 0.938087| 27.621970 27.621970| | 11| 29.715838 29.715838| -0.918251 -0.918251| 0.726219 0.726219| 29.048987 29.048987| | 12| 34.959131 34.959131| -1.198531 -1.198531| 0.319081 0.319081| 34.576703 34.576703| | 13| 46.463313 46.463313| -1.844340 -1.844340| 0.568391 0.568391| 45.415006 45.415006| | 14| 46.463313 46.463313| -1.844340 -1.844340| 0.568391 0.568391| 45.415006 45.415006| | 15| 52.254801 52.254801| -0.933063 -0.933063| 0.875269 0.875269| 51.438120 51.438120| | 16| 52.254801 52.254801| -0.933063 -0.933063| 0.875269 0.875269| 51.438120 51.438120| | 17| 52.895780 52.895780| -2.016834 -2.016834| 0.387415 0.387415| 52.114429 52.114429| | 18| 57.916432 57.916432| -2.017191 -2.017191| 0.520723 0.520723| 56.866034 56.866034| | 19| 57.916432 57.916432| -2.017191 -2.017191| 0.520723 0.520723| 56.866034 56.866034| | 20| 63.460800 63.460800| -1.296250 -1.296250| 0.613788 0.613788| 62.665178 62.665178| | 21| 63.460800 63.460800| -1.296250 -1.296250| 0.613788 0.613788| 62.665178 62.665178| | 22| 66.951130 66.951130| -1.757132 -1.757132| 0.849499 0.849499| 65.458448 65.458448| | 23| 66.951130 66.951130| -1.757132 -1.757132| 0.849499 0.849499| 65.458448 65.458448| | 24| 67.858236 67.858236| -2.323887 -2.323887| 0.734236 0.734236| 66.151955 66.151955| | 25| 80.386366 80.386366| 0.305972 0.305972| 0.631141 0.631141| 80.579477 80.579477| | 26| 86.211447 86.211447| -1.630204 -1.630204| 0.662338 0.662338| 85.131702 85.131702| | 27| 86.211447 86.211447| -1.630204 -1.630204| 0.662338 0.662338| 85.131702 85.131702| | 28| 87.992544 87.992544| 7.839317 7.839317| 0.053059 0.053059| 88.408489 88.408489| | 29| 91.598269 91.598269| -3.411025 -3.411025| 0.108621 0.108621| 91.227761 91.227761| | 30| 117.417839 117.417839| -2.915311 -2.915311| 0.180703 0.180703| 116.891034 116.891034| | 31| 118.508163 118.508163| -0.861382 -0.861382| 0.781163 0.781163| 117.835283 117.835283| | 32| 118.508163 118.508163| -0.861382 -0.861382| 0.781163 0.781163| 117.835283 117.835283| | 33| 128.143281 128.143281| -1.650876 -1.650876| 0.431824 0.431824| 127.430393 127.430393| | 34| 128.143281 128.143281| -1.650876 -1.650876| 0.431824 0.431824| 127.430393 127.430393| | 35| 128.330746 128.330746| -0.969909 -0.969909| 0.826865 0.826865| 127.528763 127.528763| | 36| 157.356965 157.356965| -1.537236 -1.537236| 0.784509 0.784509| 156.150989 156.150989| | 37| 157.356965 157.356965| -1.537236 -1.537236| 0.784509 0.784509| 156.150989 156.150989| | 38| 157.597523 157.597523| -0.917731 -0.917731| 0.940018 0.940018| 156.734839 156.734839| | 39| 157.597523 157.597523| -0.917731 -0.917731| 0.940018 0.940018| 156.734839 156.734839| | 40| 175.696072 175.696072| -3.971060 -3.971060| 0.365272 0.365272| 174.245554 174.245554| | 41| 175.696072 175.696072| -3.971060 -3.971060| 0.365272 0.365272| 174.245554 174.245554| | 42| 176.728630 176.728630| 0.175393 0.175393| 0.849709 0.849709| 176.877663 176.877663| | 43| 183.086817 183.086817| -0.884463 -0.884463| 0.496907 0.496907| 182.647321 182.647321| | 44| 183.086817 183.086817| -0.884463 -0.884463| 0.496907 0.496907| 182.647321 182.647321| | 45| 207.164150 207.164150| -3.442482 -3.442482| 0.237741 0.237741| 206.345730 206.345730| | 46| 207.164150 207.164150| -3.442482 -3.442482| 0.237741 0.237741| 206.345730 206.345730| | 47| 213.318497 213.318497| -0.349112 -0.349112| 0.197909 0.197909| 213.249405 213.249405| | 48| 213.318497 213.318497| -0.349112 -0.349112| 0.197909 0.197909| 213.249405 213.249405| | 49| 213.822572 213.822572| -4.397077 -4.397077| 0.127876 0.127876| 213.260290 213.260290| | 50| 219.858017 219.858017| -4.446507 -4.446507| 0.246369 0.246369| 218.762534 218.762534| | 51| 219.858017 219.858017| -4.446507 -4.446507| 0.246369 0.246369| 218.762534 218.762534| | 52| 228.023006 228.023006| -3.693152 -3.693152| 0.745710 0.745710| 225.268984 225.268984| | 53| 228.023006 228.023006| -3.693152 -3.693152| 0.745710 0.745710| 225.268984 225.268984| | 54| 228.905839 228.905839| -4.421839 -4.421839| 0.404135 0.404135| 227.118818 227.118818| | 55| 228.905839 228.905839| -4.421839 -4.421839| 0.404135 0.404135| 227.118818 227.118818| | 56| 239.044300 239.044300| -0.428357 -0.428357| 0.861653 0.861653| 238.675205 238.675205| | 57| 246.722904 246.722904| -3.350760 -3.350760| 0.088572 0.088572| 246.426122 246.426122| | 58| 258.187938 258.187938| -6.097291 -6.097291| 0.076156 0.076156| 257.723590 257.723590| | 59| 262.550460 262.550460| -4.785405 -4.785405| 0.149494 0.149494| 261.835073 261.835073| | 60| 264.004773 264.004773| -1.016720 -1.016720| 0.354820 0.354820| 263.644019 263.644019| | 61| 264.004773 264.004773| -1.016720 -1.016720| 0.354820 0.354820| 263.644019 263.644019| | 62| 266.204773 266.204773| -1.685526 -1.685526| 0.272900 0.272900| 265.744793 265.744793| | 63| 266.204773 266.204773| -1.685526 -1.685526| 0.272900 0.272900| 265.744793 265.744793| | 64| 285.310093 285.310093| -0.793179 -0.793179| 0.547043 0.547043| 284.876190 284.876190| | 65| 289.801384 289.801384| -0.165547 -0.165547| 0.539231 0.539231| 289.712116 289.712116| | 66| 289.801384 289.801384| -0.165547 -0.165547| 0.539231 0.539231| 289.712116 289.712116| | 67| 301.118199 301.118199| 7.894255 7.894255| 0.172792 0.172792| 302.482266 302.482266| | 68| 372.115478 372.115478| -0.462690 -0.462690| 0.614461 0.614461| 371.831173 371.831173| | 69| 619.655281 619.655281| -0.980924 -0.980924| 0.937337 0.937337| 618.735825 618.735825| | 70| 715.142604 715.142604| -0.894187 -0.894187| 0.882145 0.882145| 714.353801 714.353801| -------------------------------------------------------------------------------------------------------------------------------- UG0W0 HOMO energy: -15.162234 eV UG0W0 LUMO energy: 2.858255 eV UG0W0 HOMO-LUMO gap : 18.020489 eV -------------------------------------------------------------------------------------------------------------------------------- RPA@UG0W0 total energy : -1.169042 au RPA@UG0W0 correlation energy: -0.057793 au GM@UG0W0 total energy : -1.218284 au GM@UG0W0 correlation energy: -0.107036 au -------------------------------------------------------------------------------------------------------------------------------- ------------------------------------------------------------- BSE@UGW calculation: spin-conserved manifold ------------------------------------------------------------- | State | Excitation energy (au) | Excitation energy (eV) | ------------------------------------------------------------- | 1 | 0.295142 | 8.031234 | | 2 | 0.443738 | 12.074727 | | 3 | 0.474823 | 12.920596 | | 4 | 0.557340 | 15.165991 | | 5 | 0.576781 | 15.695010 | | 6 | 0.576781 | 15.695010 | | 7 | 0.616878 | 16.786107 | | 8 | 0.698249 | 19.000328 | | 9 | 0.698249 | 19.000328 | | 10 | 0.737927 | 20.080025 | | 11 | 0.868062 | 23.621181 | | 12 | 0.905415 | 24.637585 | | 13 | 0.905415 | 24.637585 | | 14 | 0.925338 | 25.179734 | | 15 | 0.945961 | 25.740910 | | 16 | 0.945961 | 25.740910 | | 17 | 1.223189 | 33.284663 | | 18 | 1.234544 | 33.593652 | | 19 | 1.267589 | 34.492850 | | 20 | 1.327393 | 36.120190 | ------------------------------------------------------------- --------------------------------------------------------------- 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 -1.444718 2.087210 0.617450 3 -0.000000 -0.000000 0.000001 0.000000 0.000000 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 0.848991 0.956793 -0.000000 1.636239 0.761668 9 0.956793 -0.848991 -0.000000 1.636239 0.761668 10 -0.000000 -0.000000 -0.746574 0.557372 0.274200 11 -0.000000 0.000000 0.000001 0.000000 0.000000 12 -0.000001 0.000000 0.000000 0.000000 0.000000 13 -0.000000 -0.000001 -0.000000 0.000000 0.000000 14 -0.000000 -0.000000 0.000000 0.000000 0.000000 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 -0.000000 0.000000 0.000000 19 0.000000 0.000000 -0.022890 0.000524 0.000443 20 -0.000000 -0.000000 -0.000000 0.000000 0.000000 --------------------------------------------------------------- ------------------------------------------------------------- Excitation n. 1: 8.031234 eV f = 0.0000 = 2.0000 ------------------------------------------------------------- 1A -> 2A = 0.648214 1A -> 4A = -0.278212 1B -> 2B = 0.648214 1B -> 4B = -0.278212 ------------------------------------------------------------- Excitation n. 2: 12.074727 eV f = 0.6174 = 0.0000 ------------------------------------------------------------- 1A -> 2A = -0.706447 1B -> 2B = 0.706447 ------------------------------------------------------------- Excitation n. 3: 12.920596 eV f = 0.0000 = 2.0000 ------------------------------------------------------------- 1A -> 3A = -0.701093 1B -> 3B = 0.701093 ------------------------------------------------------------- Excitation n. 4: 15.165991 eV f = 0.0000 = 0.0000 ------------------------------------------------------------- 1A -> 3A = -0.706985 1B -> 3B = -0.706985 ------------------------------------------------------------- Excitation n. 5: 15.695010 eV f = 0.0000 = 2.0000 ------------------------------------------------------------- 1A -> 5A = 0.697178 1A -> 6A = -0.107162 1B -> 5B = 0.699675 ------------------------------------------------------------- Excitation n. 6: 15.695010 eV f = 0.0000 = 2.0000 ------------------------------------------------------------- 1A -> 5A = 0.107162 1A -> 6A = 0.697178 1B -> 6B = 0.699675 ------------------------------------------------------------- Excitation n. 7: 16.786107 eV f = 0.0000 = 2.0000 ------------------------------------------------------------- 1A -> 2A = -0.282367 1A -> 4A = -0.641931 1B -> 2B = -0.282367 1B -> 4B = -0.641931 ------------------------------------------------------------- Excitation n. 8: 19.000328 eV f = 0.7617 = 0.0000 ------------------------------------------------------------- 1A -> 5A = -0.566954 1A -> 6A = 0.422527 1B -> 5B = 0.577506 1B -> 6B = -0.407987 ------------------------------------------------------------- Excitation n. 9: 19.000328 eV f = 0.7617 = 0.0000 ------------------------------------------------------------- 1A -> 5A = 0.422527 1A -> 6A = 0.566954 1B -> 5B = -0.407987 1B -> 6B = -0.577506 ------------------------------------------------------------- Excitation n. 10: 20.080025 eV f = 0.2742 = 0.0000 ------------------------------------------------------------- 1A -> 4A = 0.706990 1B -> 4B = -0.706990 ------------------------------------------------------------- Excitation n. 11: 23.621181 eV f = 0.0000 = 2.0000 ------------------------------------------------------------- 1A -> 7A = 0.703166 1B -> 7B = 0.703166 ------------------------------------------------------------- Excitation n. 12: 24.637585 eV f = 0.0000 = 2.0000 ------------------------------------------------------------- 1A -> 9A = -0.703284 1B -> 8B = 0.139450 1B -> 9B = 0.692233 ------------------------------------------------------------- Excitation n. 13: 24.637585 eV f = 0.0000 = 2.0000 ------------------------------------------------------------- 1A -> 8A = 0.703284 1B -> 8B = 0.692233 1B -> 9B = -0.139450 ------------------------------------------------------------- Excitation n. 14: 25.179734 eV f = 0.0000 = 0.0000 ------------------------------------------------------------- 1A -> 7A = -0.704936 1B -> 7B = 0.704936 ------------------------------------------------------------- Excitation n. 15: 25.740910 eV f = 0.0000 = 0.0000 ------------------------------------------------------------- 1A -> 8A = -0.450423 1A -> 9A = 0.544819 1B -> 8B = 0.506938 1B -> 9B = 0.492668 ------------------------------------------------------------- Excitation n. 16: 25.740910 eV f = 0.0000 = 0.0000 ------------------------------------------------------------- 1A -> 8A = 0.544819 1A -> 9A = 0.450423 1B -> 8B = -0.492668 1B -> 9B = 0.506938 ------------------------------------------------------------- Excitation n. 17: 33.284663 eV f = 0.0000 = 2.0000 ------------------------------------------------------------- 1A -> 11A = -0.701803 1B -> 11B = -0.701803 ------------------------------------------------------------- Excitation n. 18: 33.593652 eV f = 0.0000 = 2.0000 ------------------------------------------------------------- 1A -> 10A = 0.700375 1B -> 10B = 0.700375 ------------------------------------------------------------- Excitation n. 19: 34.492850 eV f = 0.0004 = 0.0000 ------------------------------------------------------------- 1A -> 10A = -0.705191 1B -> 10B = 0.705191 ------------------------------------------------------------- Excitation n. 20: 36.120190 eV f = 0.0000 = 0.0000 ------------------------------------------------------------- 1A -> 11A = 0.705045 1B -> 11B = -0.705045 Thomas-Reiche-Kuhn sum rule = 2.415429 ------------------------------------------------------------------------------- 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 = -1.1112485406 ------------------------------------------------------------------------------- Total CPU time for G0W0 = 0.539 seconds Total CPU time for QuAcK = 22.938 seconds