2080 significant shell pairs computed in 0.005788 seconds 0 Computed Electron repulsion integrals Integrals in parallel in 368.265689 seconds ****************************************************************************************** * QuAcK QuAcK QuAcK * * __ __ __ __ __ __ __ __ __ * * <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ * * ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / * *|--------------------------------------------------------------------------------------|* ****************************************************************************************** ---------------------- Number of atoms 8 ---------------------- ---------------------- Number of spin-up electron 15 Number of spin-down electron 13 Total number of electron 28 ---------------------- ---------------------- Number of core electron 0 Number of Rydberg electron 0 ---------------------- ------------------ Molecular geometry ------------------ Atom n. 1 Z = 6.0000000000 Atom coordinates: 0.0000000000 0.0000000000 0.0000000000 Atom n. 2 Z = 6.0000000000 Atom coordinates: 0.0000000000 0.0000000000 2.7193158945 Atom n. 3 Z = 6.0000000000 Atom coordinates: 2.7193158945 0.0000000000 0.0000000000 Atom n. 4 Z = 6.0000000000 Atom coordinates: 2.7193158945 0.0000000000 2.7193158945 Atom n. 5 Z = 1.0000000000 Atom coordinates: 4.1531002388 0.0000000000 4.1531002388 Atom n. 6 Z = 1.0000000000 Atom coordinates: -1.4337843443 0.0000000000 4.1531002388 Atom n. 7 Z = 1.0000000000 Atom coordinates: -1.4337843443 0.0000000000 -1.4337843443 Atom n. 8 Z = 1.0000000000 Atom coordinates: 4.1531002388 0.0000000000 -1.4337843443 ------------------ Nuclear repulsion energy = 99.4931812786 ------------------ Gaussian basis set ------------------ Atom n. 1 number of shells 10 ------------------ s-type shell with K = 10 Exponents Contraction 8236.0000000000 0.0005310000 1235.0000000000 0.0041080000 280.8000000000 0.0210870000 79.2700000000 0.0818530000 25.5900000000 0.2348170000 8.9970000000 0.4344010000 3.3190000000 0.3461290000 0.9059000000 0.0393780000 0.3643000000 -0.0089830000 0.1285000000 0.0023850000 s-type shell with K = 10 Exponents Contraction 8236.0000000000 -0.0001130000 1235.0000000000 -0.0008780000 280.8000000000 -0.0045400000 79.2700000000 -0.0181330000 25.5900000000 -0.0557600000 8.9970000000 -0.1268950000 3.3190000000 -0.1703520000 0.9059000000 0.1403820000 0.3643000000 0.5986840000 0.1285000000 0.3953890000 s-type shell with K = 1 Exponents Contraction 0.9059000000 1.0000000000 s-type shell with K = 1 Exponents Contraction 0.1285000000 1.0000000000 p-type shell with K = 5 Exponents Contraction 18.7100000000 0.0140310000 4.1330000000 0.0868660000 1.2000000000 0.2902160000 0.3827000000 0.5010080000 0.1209000000 0.3434060000 p-type shell with K = 1 Exponents Contraction 0.3827000000 1.0000000000 p-type shell with K = 1 Exponents Contraction 0.1209000000 1.0000000000 d-type shell with K = 1 Exponents Contraction 1.0970000000 1.0000000000 d-type shell with K = 1 Exponents Contraction 0.3180000000 1.0000000000 f-type shell with K = 1 Exponents Contraction 0.7610000000 1.0000000000 ------------------ Atom n. 2 number of shells 10 ------------------ s-type shell with K = 10 Exponents Contraction 8236.0000000000 0.0005310000 1235.0000000000 0.0041080000 280.8000000000 0.0210870000 79.2700000000 0.0818530000 25.5900000000 0.2348170000 8.9970000000 0.4344010000 3.3190000000 0.3461290000 0.9059000000 0.0393780000 0.3643000000 -0.0089830000 0.1285000000 0.0023850000 s-type shell with K = 10 Exponents Contraction 8236.0000000000 -0.0001130000 1235.0000000000 -0.0008780000 280.8000000000 -0.0045400000 79.2700000000 -0.0181330000 25.5900000000 -0.0557600000 8.9970000000 -0.1268950000 3.3190000000 -0.1703520000 0.9059000000 0.1403820000 0.3643000000 0.5986840000 0.1285000000 0.3953890000 s-type shell with K = 1 Exponents Contraction 0.9059000000 1.0000000000 s-type shell with K = 1 Exponents Contraction 0.1285000000 1.0000000000 p-type shell with K = 5 Exponents Contraction 18.7100000000 0.0140310000 4.1330000000 0.0868660000 1.2000000000 0.2902160000 0.3827000000 0.5010080000 0.1209000000 0.3434060000 p-type shell with K = 1 Exponents Contraction 0.3827000000 1.0000000000 p-type shell with K = 1 Exponents Contraction 0.1209000000 1.0000000000 d-type shell with K = 1 Exponents Contraction 1.0970000000 1.0000000000 d-type shell with K = 1 Exponents Contraction 0.3180000000 1.0000000000 f-type shell with K = 1 Exponents Contraction 0.7610000000 1.0000000000 ------------------ Atom n. 3 number of shells 10 ------------------ s-type shell with K = 10 Exponents Contraction 8236.0000000000 0.0005310000 1235.0000000000 0.0041080000 280.8000000000 0.0210870000 79.2700000000 0.0818530000 25.5900000000 0.2348170000 8.9970000000 0.4344010000 3.3190000000 0.3461290000 0.9059000000 0.0393780000 0.3643000000 -0.0089830000 0.1285000000 0.0023850000 s-type shell with K = 10 Exponents Contraction 8236.0000000000 -0.0001130000 1235.0000000000 -0.0008780000 280.8000000000 -0.0045400000 79.2700000000 -0.0181330000 25.5900000000 -0.0557600000 8.9970000000 -0.1268950000 3.3190000000 -0.1703520000 0.9059000000 0.1403820000 0.3643000000 0.5986840000 0.1285000000 0.3953890000 s-type shell with K = 1 Exponents Contraction 0.9059000000 1.0000000000 s-type shell with K = 1 Exponents Contraction 0.1285000000 1.0000000000 p-type shell with K = 5 Exponents Contraction 18.7100000000 0.0140310000 4.1330000000 0.0868660000 1.2000000000 0.2902160000 0.3827000000 0.5010080000 0.1209000000 0.3434060000 p-type shell with K = 1 Exponents Contraction 0.3827000000 1.0000000000 p-type shell with K = 1 Exponents Contraction 0.1209000000 1.0000000000 d-type shell with K = 1 Exponents Contraction 1.0970000000 1.0000000000 d-type shell with K = 1 Exponents Contraction 0.3180000000 1.0000000000 f-type shell with K = 1 Exponents Contraction 0.7610000000 1.0000000000 ------------------ Atom n. 4 number of shells 10 ------------------ s-type shell with K = 10 Exponents Contraction 8236.0000000000 0.0005310000 1235.0000000000 0.0041080000 280.8000000000 0.0210870000 79.2700000000 0.0818530000 25.5900000000 0.2348170000 8.9970000000 0.4344010000 3.3190000000 0.3461290000 0.9059000000 0.0393780000 0.3643000000 -0.0089830000 0.1285000000 0.0023850000 s-type shell with K = 10 Exponents Contraction 8236.0000000000 -0.0001130000 1235.0000000000 -0.0008780000 280.8000000000 -0.0045400000 79.2700000000 -0.0181330000 25.5900000000 -0.0557600000 8.9970000000 -0.1268950000 3.3190000000 -0.1703520000 0.9059000000 0.1403820000 0.3643000000 0.5986840000 0.1285000000 0.3953890000 s-type shell with K = 1 Exponents Contraction 0.9059000000 1.0000000000 s-type shell with K = 1 Exponents Contraction 0.1285000000 1.0000000000 p-type shell with K = 5 Exponents Contraction 18.7100000000 0.0140310000 4.1330000000 0.0868660000 1.2000000000 0.2902160000 0.3827000000 0.5010080000 0.1209000000 0.3434060000 p-type shell with K = 1 Exponents Contraction 0.3827000000 1.0000000000 p-type shell with K = 1 Exponents Contraction 0.1209000000 1.0000000000 d-type shell with K = 1 Exponents Contraction 1.0970000000 1.0000000000 d-type shell with K = 1 Exponents Contraction 0.3180000000 1.0000000000 f-type shell with K = 1 Exponents Contraction 0.7610000000 1.0000000000 ------------------ Atom n. 5 number of shells 6 ------------------ s-type shell with K = 5 Exponents Contraction 33.8700000000 0.0060680000 5.0950000000 0.0453080000 1.1590000000 0.2028220000 0.3258000000 0.5039030000 0.1027000000 0.3834210000 s-type shell with K = 1 Exponents Contraction 0.3258000000 1.0000000000 s-type shell with K = 1 Exponents Contraction 0.1027000000 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 d-type shell with K = 1 Exponents Contraction 1.0570000000 1.0000000000 ------------------ Atom n. 6 number of shells 6 ------------------ s-type shell with K = 5 Exponents Contraction 33.8700000000 0.0060680000 5.0950000000 0.0453080000 1.1590000000 0.2028220000 0.3258000000 0.5039030000 0.1027000000 0.3834210000 s-type shell with K = 1 Exponents Contraction 0.3258000000 1.0000000000 s-type shell with K = 1 Exponents Contraction 0.1027000000 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 d-type shell with K = 1 Exponents Contraction 1.0570000000 1.0000000000 ------------------ Atom n. 7 number of shells 6 ------------------ s-type shell with K = 5 Exponents Contraction 33.8700000000 0.0060680000 5.0950000000 0.0453080000 1.1590000000 0.2028220000 0.3258000000 0.5039030000 0.1027000000 0.3834210000 s-type shell with K = 1 Exponents Contraction 0.3258000000 1.0000000000 s-type shell with K = 1 Exponents Contraction 0.1027000000 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 d-type shell with K = 1 Exponents Contraction 1.0570000000 1.0000000000 ------------------ Atom n. 8 number of shells 6 ------------------ s-type shell with K = 5 Exponents Contraction 33.8700000000 0.0060680000 5.0950000000 0.0453080000 1.1590000000 0.2028220000 0.3258000000 0.5039030000 0.1027000000 0.3834210000 s-type shell with K = 1 Exponents Contraction 0.3258000000 1.0000000000 s-type shell with K = 1 Exponents Contraction 0.1027000000 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 d-type shell with K = 1 Exponents Contraction 1.0570000000 1.0000000000 ------------------ Number of shells 64 ------------------ ------------------ Number of basis functions 200 ------------------ Scaling integrals by 1.0000000000000000 Total CPU time for reading integrals = 354.950 seconds Lowdin orthogonalization ************************************************ * Unrestricted Hartree-Fock calculation * ************************************************ ---------------------------------------------------------- | # | E(UHF) | Ex(UHF) | Conv | ---------------------------------------------------------- | 1 | -121.2550100876 | -29.1886527977 | 1.000000 | | 2 | -125.8811312065 | -18.9580177803 | 0.540903 | | 3 | -153.5182894772 | -22.3599946288 | 0.060030 | | 4 | -153.6803442648 | -22.2452054766 | 0.026336 | | 5 | -153.6989033060 | -22.2059942094 | 0.012971 | | 6 | -153.7029087418 | -22.1743168003 | 0.006621 | | 7 | -153.7043761409 | -22.1562114384 | 0.004508 | | 8 | -153.7052546879 | -22.1309794053 | 0.002124 | | 9 | -153.7054417250 | -22.1295595739 | 0.000590 | | 10 | -153.7054766066 | -22.1290473948 | 0.000235 | | 11 | -153.7054791414 | -22.1296895791 | 0.000109 | | 12 | -153.7054799865 | -22.1295130346 | 0.000070 | | 13 | -153.7054803097 | -22.1296741322 | 0.000038 | | 14 | -153.7054803880 | -22.1295695402 | 0.000047 | | 15 | -153.7054799062 | -22.1302433442 | 0.000130 | | 16 | -153.7054804169 | -22.1297779546 | 0.000040 | | 17 | -153.7054804203 | -22.1297254177 | 0.000030 | | 18 | -153.7054804260 | -22.1297457997 | 0.000032 | | 19 | -153.7054804023 | -22.1297923443 | 0.000044 | | 20 | -153.7054804185 | -22.1297622311 | 0.000037 | | 21 | -153.7054804219 | -22.1297577331 | 0.000034 | | 22 | -153.7054804523 | -22.1296967592 | 0.000015 | | 23 | -153.7054804586 | -22.1296454814 | 0.000021 | | 24 | -153.7054804600 | -22.1296496683 | 0.000020 | | 25 | -153.7054804599 | -22.1296487809 | 0.000020 | | 26 | -153.7054804608 | -22.1296511908 | 0.000019 | | 27 | -153.7054804620 | -22.1296543351 | 0.000018 | | 28 | -153.7054804707 | -22.1297473253 | 0.000017 | | 29 | -153.7054804762 | -22.1296847496 | 0.000007 | | 30 | -153.7054804774 | -22.1297017965 | 0.000003 | | 31 | -153.7054804777 | -22.1297001952 | 0.000003 | | 32 | -153.7054804779 | -22.1297012661 | 0.000003 | | 33 | -153.7054804779 | -22.1296997184 | 0.000003 | | 34 | -153.7054804781 | -22.1297053600 | 0.000002 | | 35 | -153.7054804782 | -22.1297056834 | 0.000002 | | 36 | -153.7054804781 | -22.1297053192 | 0.000002 | | 37 | -153.7054804781 | -22.1297046836 | 0.000002 | | 38 | -153.7054804783 | -22.1297090456 | 0.000001 | | 39 | -153.7054804782 | -22.1297121066 | 0.000002 | | 40 | -153.7054804783 | -22.1297072254 | 0.000001 | | 41 | -153.7054804783 | -22.1297088434 | 0.000001 | | 42 | -153.7054804783 | -22.1297068881 | 0.000001 | | 43 | -153.7054804783 | -22.1297061001 | 0.000001 | | 44 | -153.7054804783 | -22.1297056562 | 0.000001 | | 45 | -153.7054804784 | -22.1297072571 | 0.000001 | | 46 | -153.7054804784 | -22.1297090051 | 0.000000 | | 47 | -153.7054804784 | -22.1297087516 | 0.000000 | | 48 | -153.7054804784 | -22.1297088519 | 0.000000 | | 49 | -153.7054804784 | -22.1297089913 | 0.000000 | | 50 | -153.7054804784 | -22.1297084574 | 0.000000 | | 51 | -153.7054804784 | -22.1297086197 | 0.000000 | ---------------------------------------------------------- ------------------------------------------------- Summary ------------------------------------------------- One-electron energy: -403.2156158106 au One-electron a energy: -211.4083221086 au One-electron b energy: -191.8072937020 au Kinetic energy: 153.5114460827 au Kinetic a energy: 78.0259133770 au Kinetic b energy: 75.4855327057 au Potential energy: -556.7270618933 au Potential a energy: -289.4342354856 au Potential b energy: -267.2928264077 au ------------------------------------------------- Two-electron energy: 150.0169540536 au Two-electron aa energy: 36.7925744747 au Two-electron ab energy: 85.7148666612 au Two-electron bb energy: 27.5095129177 au Hartree energy: 172.1466626733 au Hartree aa energy: 48.2879131199 au Hartree ab energy: 85.7148666612 au Hartree bb energy: 38.1438828922 au Exchange energy: -22.1297086197 au Exchange a energy: -11.4953386452 au Exchange b energy: -10.6343699745 au ------------------------------------------------- Electronic energy: -253.1986617570 au Nuclear repulsion: 99.4931812786 au UHF energy: -153.7054804784 au ------------------------------------------------- UHF HOMO a energy: -7.864093 eV UHF LUMO a energy: 4.380461 eV UHF HOMOa-LUMOa gap: 12.244554 eV ------------------------------------------------- UHF HOMO b energy: -10.411571 eV UHF LUMO b energy: 2.684547 eV UHF HOMOb-LUMOb gap : 13.096119 eV ------------------------------------------------- S (exact) : 3.000000 S : 3.011584 (exact) : 2.000000 : 2.017409 ------------------------------------------------- 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 0.49876868 -0.70601423 0.00000016 -0.49968714 0.01609266 2 -0.00102841 0.00024188 0.00000000 -0.00075854 -0.41627252 3 0.00306373 -0.00592016 0.00000000 -0.00520740 0.00715544 4 -0.00184045 0.00780120 -0.00000000 0.02504971 0.09905391 5 0.00092681 0.00001229 -0.00082995 0.00057464 -0.12159721 6 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 7 0.00092681 0.00001229 0.00082995 0.00057464 -0.12159721 8 -0.00245708 0.00185521 0.00116479 0.00005705 0.03332720 9 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 10 -0.00245708 0.00185521 -0.00116479 0.00005705 0.03332720 11 -0.00042757 0.00147778 0.00010695 0.00554821 0.03875912 12 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 13 -0.00042757 0.00147778 -0.00010695 0.00554821 0.03875912 14 0.00044960 -0.00102681 -0.00006889 -0.00076534 -0.00590393 15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 16 0.00021764 -0.00028362 0.00000000 -0.00017153 -0.00414421 17 0.00038415 -0.00103429 0.00000000 -0.00096499 0.00381926 18 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 19 0.00044960 -0.00102681 0.00006890 -0.00076534 -0.00590393 20 0.00189571 -0.00688531 0.00018197 -0.00580326 -0.00041339 21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 22 0.00062767 -0.00362526 0.00000000 -0.00184199 -0.00394278 23 0.00139330 -0.00351605 0.00000000 -0.00416540 0.00399848 24 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 25 0.00189571 -0.00688531 -0.00018197 -0.00580326 -0.00041339 26 0.00047975 -0.00001925 -0.00005884 0.00024099 -0.00998279 27 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 28 0.00004271 0.00049720 0.00022722 0.00042936 -0.00216334 29 0.00026699 -0.00003237 -0.00012899 0.00003035 -0.00168692 30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 31 0.00004271 0.00049720 -0.00022722 0.00042936 -0.00216334 32 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 33 0.00026699 -0.00003237 0.00012899 0.00003035 -0.00168692 34 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 35 0.00047975 -0.00001925 0.00005884 0.00024099 -0.00998279 36 0.49875014 0.00000016 0.70601424 0.49970564 0.01609265 37 -0.00102841 0.00000000 -0.00024185 0.00075852 -0.41627292 38 0.00306354 0.00000000 0.00592016 0.00520752 0.00715542 39 -0.00183954 -0.00000000 -0.00780121 -0.02504978 0.09905381 40 0.00092683 0.00082995 -0.00001230 -0.00057460 -0.12159724 41 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 42 -0.00092683 0.00082995 0.00001230 0.00057460 0.12159724 43 -0.00245707 -0.00116479 -0.00185521 -0.00005714 0.03332714 44 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 45 0.00245707 -0.00116479 0.00185521 0.00005714 -0.03332714 46 -0.00042736 -0.00010695 -0.00147778 -0.00554822 0.03875905 47 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 48 0.00042736 -0.00010695 0.00147778 0.00554822 -0.03875905 49 0.00044957 0.00006890 0.00102681 0.00076535 -0.00590394 50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 51 -0.00021764 0.00000000 -0.00028362 -0.00017154 0.00414421 52 0.00038412 0.00000000 0.00103429 0.00096501 0.00381925 53 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 54 0.00044957 -0.00006890 0.00102681 0.00076535 -0.00590394 55 0.00189550 -0.00018197 0.00688531 0.00580333 -0.00041337 56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 57 -0.00062760 -0.00000000 -0.00362526 -0.00184202 0.00394272 58 0.00139315 0.00000000 0.00351605 0.00416546 0.00399848 59 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 60 0.00189550 0.00018197 0.00688531 0.00580333 -0.00041337 61 0.00047975 0.00005884 0.00001925 -0.00024097 -0.00998278 62 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 63 -0.00004272 0.00022722 0.00049720 0.00042936 0.00216334 64 0.00026699 0.00012899 0.00003237 -0.00003034 -0.00168692 65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 66 0.00004272 0.00022722 -0.00049720 -0.00042936 -0.00216334 67 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 68 -0.00026699 0.00012899 -0.00003237 0.00003034 0.00168692 69 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 70 -0.00047975 0.00005884 -0.00001925 0.00024097 0.00998278 71 0.49875014 -0.00000016 -0.70601424 0.49970564 0.01609265 72 -0.00102841 0.00000000 0.00024185 0.00075852 -0.41627292 73 0.00306354 -0.00000000 -0.00592016 0.00520752 0.00715542 74 -0.00183954 0.00000000 0.00780121 -0.02504978 0.09905381 75 -0.00092683 0.00082995 -0.00001230 0.00057460 0.12159724 76 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 77 0.00092683 0.00082995 0.00001230 -0.00057460 -0.12159724 78 0.00245707 -0.00116479 -0.00185521 0.00005714 -0.03332714 79 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 80 -0.00245707 -0.00116479 0.00185521 -0.00005714 0.03332714 81 0.00042736 -0.00010695 -0.00147778 0.00554822 -0.03875905 82 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 83 -0.00042736 -0.00010695 0.00147778 -0.00554822 0.03875905 84 0.00044957 -0.00006890 -0.00102681 0.00076535 -0.00590394 85 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 86 -0.00021764 0.00000000 0.00028362 -0.00017154 0.00414421 87 0.00038412 -0.00000000 -0.00103429 0.00096501 0.00381925 88 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 89 0.00044957 0.00006890 -0.00102681 0.00076535 -0.00590394 90 0.00189550 0.00018197 -0.00688531 0.00580333 -0.00041337 91 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 92 -0.00062760 0.00000000 0.00362526 -0.00184202 0.00394272 93 0.00139315 -0.00000000 -0.00351605 0.00416546 0.00399848 94 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 95 0.00189550 -0.00018197 -0.00688531 0.00580333 -0.00041337 96 -0.00047975 0.00005884 0.00001925 0.00024097 0.00998278 97 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 98 0.00004272 0.00022722 0.00049720 -0.00042936 -0.00216334 99 -0.00026699 0.00012899 0.00003237 0.00003034 0.00168692 100 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 101 -0.00004272 0.00022722 -0.00049720 0.00042936 0.00216334 102 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 103 0.00026699 0.00012899 -0.00003237 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0.62096171 0.25499651 135 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 136 -1.38091088 -0.23829416 0.46060544 0.62184693 0.14403297 137 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 138 1.62810321 -0.79860587 0.09212329 -0.62104618 0.25499651 139 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 140 3.28995409 -1.16243829 -0.09523703 -0.57367903 0.27273847 141 0.00000000 -0.47344369 0.28717273 -0.00013125 0.21682518 142 -0.00000000 -6.93541862 -11.16566789 0.00510335 -10.29474854 143 -0.00000000 -0.36506667 -0.67809348 0.00030993 -0.60067121 144 0.01499281 0.23171705 0.13939802 0.04919432 -0.07840612 145 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 146 -0.01499281 0.23171705 0.13935300 -0.04932173 -0.07840612 147 0.50629305 2.54788492 3.31263298 -0.39559387 2.45157969 148 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 149 -0.50629305 2.54788492 3.31299321 0.39256558 2.45157969 150 -0.11535973 -0.28928061 -0.10777950 0.02161439 0.03402692 151 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 152 0.00000000 -0.45320781 -0.38801927 0.00017735 -0.01784743 153 0.00000000 0.05169365 0.18583621 -0.00008494 -0.01627914 154 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 155 0.11535973 -0.28928061 -0.10779921 -0.02151585 0.03402692 156 -0.00000000 -0.47344368 -0.00013125 -0.28717272 -0.21682517 157 0.00000000 -6.93541871 0.00510335 11.16566793 10.29474858 158 0.00000000 -0.36506671 0.00030993 0.67809348 0.60067121 159 0.01499280 -0.23171706 0.04932173 0.13935300 -0.07840611 160 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 161 0.01499280 0.23171706 0.04919432 -0.13939803 0.07840611 162 0.50629306 -2.54788495 -0.39256558 3.31299323 2.45157970 163 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 164 0.50629306 2.54788495 -0.39559387 -3.31263299 -2.45157970 165 0.11535973 -0.28928061 -0.02151585 0.10779921 -0.03402692 166 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 167 0.00000000 0.45320782 -0.00017735 -0.38801928 -0.01784744 168 0.00000000 0.05169365 -0.00008494 -0.18583620 0.01627914 169 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 170 -0.11535973 -0.28928061 0.02161439 0.10777950 -0.03402692 171 0.00000000 -0.47344369 -0.28717273 0.00013125 0.21682518 172 -0.00000000 -6.93541862 11.16566789 -0.00510335 -10.29474854 173 -0.00000000 -0.36506667 0.67809348 -0.00030993 -0.60067121 174 -0.01499281 -0.23171705 0.13939802 0.04919432 0.07840612 175 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 176 0.01499281 -0.23171705 0.13935300 -0.04932173 0.07840612 177 -0.50629305 -2.54788492 3.31263298 -0.39559387 -2.45157969 178 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 179 0.50629305 -2.54788492 3.31299321 0.39256558 -2.45157969 180 -0.11535973 -0.28928061 0.10777950 -0.02161439 0.03402692 181 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 182 0.00000000 -0.45320781 0.38801927 -0.00017735 -0.01784743 183 0.00000000 0.05169365 -0.18583621 0.00008494 -0.01627914 184 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 185 0.11535973 -0.28928061 0.10779921 0.02151585 0.03402692 186 -0.00000000 -0.47344368 0.00013125 0.28717272 -0.21682517 187 0.00000000 -6.93541871 -0.00510335 -11.16566793 10.29474858 188 0.00000000 -0.36506671 -0.00030993 -0.67809348 0.60067121 189 -0.01499280 0.23171706 0.04932173 0.13935300 0.07840611 190 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 191 -0.01499280 -0.23171706 0.04919432 -0.13939803 -0.07840611 192 -0.50629306 2.54788495 -0.39256558 3.31299323 -2.45157970 193 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 194 -0.50629306 -2.54788495 -0.39559387 -3.31263299 2.45157970 195 0.11535973 -0.28928061 0.02151585 -0.10779921 -0.03402692 196 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 197 0.00000000 0.45320782 0.00017735 0.38801928 -0.01784744 198 0.00000000 0.05169365 0.00008494 0.18583620 0.01627914 199 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 200 -0.11535973 -0.28928061 -0.02161439 -0.10777950 -0.03402692 --------------------------------------- UHF spin-up orbital energies --------------------------------------- 1 1 -11.24648060 2 -11.24556100 3 -11.24556093 4 -11.24454770 5 -1.18965063 6 -0.89547854 7 -0.89547831 8 -0.71570365 9 -0.70574259 10 -0.56448759 11 -0.55029989 12 -0.51565764 13 -0.51565762 14 -0.28900053 15 -0.28900009 16 0.16097898 17 0.16940464 18 0.17380338 19 0.17380338 20 0.17997404 21 0.29591446 22 0.29709323 23 0.29709328 24 0.36624176 25 0.38163555 26 0.42579140 27 0.45949083 28 0.45949095 29 0.47048920 30 0.47048930 31 0.48751160 32 0.51108410 33 0.56080687 34 0.58177600 35 0.59448332 36 0.59448336 37 0.60538823 38 0.64532521 39 0.64532527 40 0.71879094 41 0.72513227 42 0.75949141 43 0.84689521 44 0.84689522 45 0.89125581 46 0.89125586 47 0.93580033 48 1.04566053 49 1.07168318 50 1.08547615 51 1.09786039 52 1.16343955 53 1.16343959 54 1.17152428 55 1.19756833 56 1.19756835 57 1.20223471 58 1.27410630 59 1.27410633 60 1.35076963 61 1.35274538 62 1.35274540 63 1.38039026 64 1.45858201 65 1.49845521 66 1.50581778 67 1.51742499 68 1.51742500 69 1.52890536 70 1.52890538 71 1.61121224 72 1.64627514 73 1.79965454 74 1.80286657 75 1.82749781 76 1.85959749 77 1.89377470 78 1.89377471 79 2.07942289 80 2.07942295 81 2.08723236 82 2.24364069 83 2.39491718 84 2.39491722 85 2.62755542 86 2.64489772 87 2.66264284 88 2.66367622 89 2.68390094 90 2.68390096 91 2.69521244 92 2.75168419 93 2.79886865 94 2.84585586 95 2.84585588 96 2.92765226 97 2.92765227 98 3.03797159 99 3.03797159 100 3.05268902 101 3.10597088 102 3.17779000 103 3.20507161 104 3.20820691 105 3.20820691 106 3.23095925 107 3.30131116 108 3.30131118 109 3.32052391 110 3.37343485 111 3.38697012 112 3.38697019 113 3.42063747 114 3.44303796 115 3.44303797 116 3.45804589 117 3.46017442 118 3.48276432 119 3.48276435 120 3.54710937 121 3.61017755 122 3.62025106 123 3.68242638 124 3.68242639 125 3.80467068 126 3.80789084 127 3.80789085 128 3.83836791 129 3.84022198 130 3.87808525 131 3.87808526 132 3.88102199 133 3.91275946 134 3.91275948 135 3.91973449 136 3.92643475 137 4.07664678 138 4.08107281 139 4.08107284 140 4.13735928 141 4.16454144 142 4.16454145 143 4.16783385 144 4.23950525 145 4.23950525 146 4.28138089 147 4.28567599 148 4.31406452 149 4.32924974 150 4.32924977 151 4.49960874 152 4.56382261 153 4.64918370 154 4.65867105 155 4.65867108 156 4.68914967 157 4.68914968 158 4.76752672 159 4.77482822 160 4.98216757 161 5.01401527 162 5.01401529 163 5.02290701 164 5.11929510 165 5.15396464 166 5.17339786 167 5.17339791 168 5.27284567 169 5.28887045 170 5.36336958 171 5.43812005 172 5.43812009 173 5.47293505 174 5.48268430 175 5.48268432 176 5.55865637 177 5.60529559 178 6.06653188 179 6.06653190 180 6.08164255 181 6.11852648 182 6.59651023 183 6.68703684 184 6.70418297 185 6.70418298 186 7.29318915 187 7.29318917 188 8.00699586 189 8.20726664 190 8.39600993 191 8.39600994 192 8.69090781 193 8.69090784 194 8.92015618 195 9.90183428 196 9.99245680 197 11.97868924 198 17.61160300 199 17.61160305 200 30.83265627 --------------------------------------- UHF spin-down orbital energies --------------------------------------- 1 1 -11.23580091 2 -11.23484005 3 -11.23483966 4 -11.23396928 5 -1.14252841 6 -0.84187656 7 -0.84187624 8 -0.69314777 9 -0.68840149 10 -0.53350397 11 -0.50499990 12 -0.50499986 13 -0.38261819 14 0.09865530 15 0.09865564 16 0.16429113 17 0.17850349 18 0.17850351 19 0.18438844 20 0.30111613 21 0.30465230 22 0.30465236 23 0.30924674 24 0.37079078 25 0.41254118 26 0.43007925 27 0.49806560 28 0.49806566 29 0.50898810 30 0.51264403 31 0.51832642 32 0.51832662 33 0.59203315 34 0.61016599 35 0.61016601 36 0.61998484 37 0.63616339 38 0.65460606 39 0.65460615 40 0.72882554 41 0.76153917 42 0.82587552 43 0.85250011 44 0.85250012 45 0.91875986 46 0.91875988 47 0.95184650 48 1.06687319 49 1.08521427 50 1.10032015 51 1.10140678 52 1.17208786 53 1.17208788 54 1.18484826 55 1.21852465 56 1.23219800 57 1.23219803 58 1.28148668 59 1.28148672 60 1.35452906 61 1.37109822 62 1.37109828 63 1.38245778 64 1.48320669 65 1.50976984 66 1.51236306 67 1.53489118 68 1.53489130 69 1.54262841 70 1.54262847 71 1.62656802 72 1.67813031 73 1.80571141 74 1.80692805 75 1.83479352 76 1.90128115 77 1.90649218 78 1.90649218 79 2.09320900 80 2.12269973 81 2.12269992 82 2.26871724 83 2.40208983 84 2.40208984 85 2.63646273 86 2.65474151 87 2.69374744 88 2.69388636 89 2.69983399 90 2.69983411 91 2.73195712 92 2.76942726 93 2.81025771 94 2.85558319 95 2.85558325 96 2.95367150 97 2.95367152 98 3.05053734 99 3.05053737 100 3.07080412 101 3.10863304 102 3.18212976 103 3.22537241 104 3.22537242 105 3.22551471 106 3.25418603 107 3.32375178 108 3.32375182 109 3.34376404 110 3.39121365 111 3.40841340 112 3.40841358 113 3.44459044 114 3.46395255 115 3.46400890 116 3.46400897 117 3.49129135 118 3.49994067 119 3.49994076 120 3.55148738 121 3.62011026 122 3.64320130 123 3.68773768 124 3.68773777 125 3.80864029 126 3.81644374 127 3.81644375 128 3.84315806 129 3.86336041 130 3.88568884 131 3.89750663 132 3.89750665 133 3.91700612 134 3.91700616 135 3.93304412 136 3.94192458 137 4.08350027 138 4.08350036 139 4.09014702 140 4.13773745 141 4.16870898 142 4.17891006 143 4.17891014 144 4.24645152 145 4.24645153 146 4.28562563 147 4.29488636 148 4.31674288 149 4.33671452 150 4.33671455 151 4.50543715 152 4.58129986 153 4.65246949 154 4.65922033 155 4.65922033 156 4.70596325 157 4.70596328 158 4.76858674 159 4.77764348 160 4.99972789 161 5.02231462 162 5.02231463 163 5.03377789 164 5.12844129 165 5.15818170 166 5.17353316 167 5.17353317 168 5.27578920 169 5.29915882 170 5.37494226 171 5.44793392 172 5.44793402 173 5.48394720 174 5.48593739 175 5.48593743 176 5.56405605 177 5.60721186 178 6.07012313 179 6.07012314 180 6.09113402 181 6.12112255 182 6.59990506 183 6.68947584 184 6.71073800 185 6.71073803 186 7.29632891 187 7.29632900 188 8.01646993 189 8.21112439 190 8.40013051 191 8.40013052 192 8.70001024 193 8.70001043 194 8.92989628 195 9.90570612 196 9.99559482 197 11.98386319 198 17.61667379 199 17.61667391 200 30.83622172 Total CPU time for UHF = 275.560 seconds AO to MO transformation... Please be patient Total CPU time for AO to MO transformation = 8570.137 seconds ************************************************ | Configuration Interaction Singles | ************************************************ ------------------------------------------------------------- UCIS calculation: spin-flip manifold ------------------------------------------------------------- | State | Excitation energy (au) | Excitation energy (eV) | ------------------------------------------------------------- | 1 | -0.004305 | -0.117154 | | 2 | 0.007333 | 0.199541 | | 3 | 0.093082 | 2.532897 | | 4 | 0.110518 | 3.007357 | | 5 | 0.222224 | 6.047016 | | 6 | 0.222224 | 6.047020 | | 7 | 0.224067 | 6.097185 | | 8 | 0.249529 | 6.790031 | | 9 | 0.249529 | 6.790042 | | 10 | 0.257948 | 7.019124 | | 11 | 0.258622 | 7.037464 | | 12 | 0.258999 | 7.047734 | | 13 | 0.264813 | 7.205939 | | 14 | 0.274826 | 7.478392 | | 15 | 0.278910 | 7.589527 | | 16 | 0.292122 | 7.949056 | | 17 | 0.292123 | 7.949063 | | 18 | 0.300104 | 8.166243 | | 19 | 0.301919 | 8.215645 | | 20 | 0.304619 | 8.289110 | ------------------------------------------------------------- ------------------------------------------------------------- Excitation n. 1: -0.117154 eV f = 0.0000 = 0.1128 ------------------------------------------------------------- 10A -> 20B = -0.168974 10A -> 37B = 0.106668 14A -> 15B = 0.675152 14A -> 32B = 0.138916 15A -> 14B = -0.675194 15A -> 31B = -0.138924 ------------------------------------------------------------- Excitation n. 2: 0.199541 eV f = 0.0000 = 2.0491 ------------------------------------------------------------- 14A -> 15B = -0.691703 14A -> 32B = -0.132797 15A -> 14B = -0.691662 15A -> 31B = -0.132788 ------------------------------------------------------------- Excitation n. 3: 2.532897 eV f = 0.0000 = 0.0388 ------------------------------------------------------------- 14A -> 14B = 0.700227 15A -> 15B = 0.700227 ------------------------------------------------------------- Excitation n. 4: 3.007357 eV f = 0.0000 = 0.0282 ------------------------------------------------------------- 14A -> 14B = -0.702644 15A -> 15B = 0.702643 ------------------------------------------------------------- Excitation n. 5: 6.047016 eV f = 0.0000 = 1.0247 ------------------------------------------------------------- 10A -> 14B = -0.639439 10A -> 31B = -0.147878 15A -> 20B = -0.693048 15A -> 25B = 0.104492 15A -> 37B = 0.239432 ------------------------------------------------------------- Excitation n. 6: 6.047020 eV f = 0.0000 = 1.0247 ------------------------------------------------------------- 10A -> 15B = -0.639439 10A -> 32B = -0.147878 14A -> 20B = 0.693047 14A -> 25B = 0.104492 14A -> 37B = -0.239432 ------------------------------------------------------------- Excitation n. 7: 6.097185 eV f = 0.0000 = 2.0093 ------------------------------------------------------------- 13A -> 17B = -0.981129 13A -> 33B = 0.166856 ------------------------------------------------------------- Excitation n. 8: 6.790031 eV f = 0.0000 = 1.0416 ------------------------------------------------------------- 10A -> 17B = -0.134765 15A -> 16B = 0.870998 15A -> 19B = -0.402894 15A -> 29B = -0.111202 15A -> 30B = -0.127908 15A -> 33B = -0.121933 ------------------------------------------------------------- Excitation n. 9: 6.790042 eV f = 0.0000 = 1.0416 ------------------------------------------------------------- 10A -> 18B = 0.134765 14A -> 16B = -0.870997 14A -> 19B = -0.402896 14A -> 29B = 0.111201 14A -> 30B = -0.127909 14A -> 33B = 0.121933 ------------------------------------------------------------- Excitation n. 10: 7.019124 eV f = 0.0000 = 1.0473 ------------------------------------------------------------- 10A -> 16B = 0.147954 12A -> 14B = -0.151738 13A -> 15B = 0.151784 14A -> 18B = -0.658022 14A -> 22B = 0.125553 14A -> 34B = -0.103289 15A -> 17B = -0.658234 15A -> 21B = 0.125596 15A -> 35B = 0.103330 ------------------------------------------------------------- Excitation n. 11: 7.037464 eV f = 0.0000 = 1.0448 ------------------------------------------------------------- 8A -> 20B = 0.118275 12A -> 14B = -0.666785 12A -> 31B = -0.115323 13A -> 15B = 0.666677 13A -> 32B = 0.115305 14A -> 18B = 0.141148 15A -> 17B = 0.141404 ------------------------------------------------------------- Excitation n. 12: 7.047734 eV f = 0.0000 = 1.0448 ------------------------------------------------------------- 10A -> 19B = -0.126798 12A -> 14B = 0.195152 13A -> 15B = 0.195379 14A -> 18B = 0.639410 14A -> 22B = -0.135056 14A -> 34B = 0.125677 15A -> 17B = -0.639140 15A -> 21B = 0.134985 15A -> 35B = 0.125631 ------------------------------------------------------------- Excitation n. 13: 7.205939 eV f = 0.0000 = 1.0583 ------------------------------------------------------------- 9A -> 20B = -0.156718 12A -> 14B = 0.651069 12A -> 31B = 0.108103 13A -> 15B = 0.651100 13A -> 32B = 0.108108 14A -> 18B = -0.205585 15A -> 17B = 0.205574 ------------------------------------------------------------- Excitation n. 14: 7.478392 eV f = 0.0000 = 1.0486 ------------------------------------------------------------- 11A -> 20B = 0.116212 12A -> 15B = -0.267484 13A -> 14B = -0.267486 14A -> 17B = -0.546768 14A -> 21B = 0.295105 14A -> 35B = 0.100135 15A -> 18B = 0.546820 15A -> 22B = -0.295132 15A -> 34B = 0.100142 ------------------------------------------------------------- Excitation n. 15: 7.589527 eV f = 0.0000 = 1.0251 ------------------------------------------------------------- 14A -> 17B = 0.615975 14A -> 21B = -0.326813 15A -> 18B = 0.615931 15A -> 22B = -0.326789 ------------------------------------------------------------- Excitation n. 16: 7.949056 eV f = 0.0000 = 1.0694 ------------------------------------------------------------- 11A -> 14B = 0.908095 11A -> 31B = 0.169079 13A -> 20B = -0.172975 14A -> 19B = -0.242103 14A -> 23B = 0.118100 ------------------------------------------------------------- Excitation n. 17: 7.949063 eV f = 0.0000 = 1.0694 ------------------------------------------------------------- 11A -> 15B = 0.908091 11A -> 32B = 0.169079 12A -> 20B = -0.172975 15A -> 19B = 0.242115 15A -> 23B = 0.118101 ------------------------------------------------------------- Excitation n. 18: 8.166243 eV f = 0.0000 = 1.0285 ------------------------------------------------------------- 6A -> 14B = -0.120630 7A -> 15B = -0.120614 12A -> 15B = 0.681737 12A -> 32B = 0.109555 13A -> 14B = -0.681842 13A -> 31B = -0.109571 ------------------------------------------------------------- Excitation n. 19: 8.215645 eV f = 0.0000 = 1.0728 ------------------------------------------------------------- 11A -> 20B = 0.203332 11A -> 37B = -0.104135 12A -> 15B = -0.597924 13A -> 14B = -0.597803 14A -> 17B = 0.304790 15A -> 18B = -0.304793 ------------------------------------------------------------- Excitation n. 20: 8.289110 eV f = 0.0000 = 1.0253 ------------------------------------------------------------- 11A -> 15B = 0.237229 15A -> 16B = -0.433334 15A -> 19B = -0.827258 15A -> 23B = 0.179484 15A -> 30B = -0.147752 Thomas-Reiche-Kuhn sum rule = 0.000000 Total CPU time for CIS = 312.865 seconds Total CPU time for QuAcK = 9513.537 seconds