210 significant shell pairs computed in 0.000137 seconds 0 Computed Electron repulsion integrals Integrals in parallel in 4.037578 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 3.0235618007 ------------------ Nuclear repulsion energy = 0.3307357567 ------------------ 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 = 1.187 seconds Lowdin orthogonalization ************************************************ * Unrestricted Hartree-Fock calculation * ************************************************ ---------------------------------------------------------- | # | E(UHF) | Ex(UHF) | Conv | ---------------------------------------------------------- | 1 | -0.9561243335 | -0.5373424486 | 1.000000 | | 2 | -0.9894578446 | -0.4879726993 | 0.021494 | | 3 | -0.9932092844 | -0.4816373586 | 0.017843 | | 4 | -0.9961783713 | -0.4869102333 | 0.019743 | | 5 | -0.9997449413 | -0.4968850552 | 0.021266 | | 6 | -1.0036873950 | -0.5096297993 | 0.021535 | | 7 | -1.0075100871 | -0.5237941377 | 0.020302 | | 8 | -1.0107231745 | -0.5379027549 | 0.017787 | | 9 | -1.0130713991 | -0.5506492009 | 0.014565 | | 10 | -1.0145862631 | -0.5612528805 | 0.011270 | | 11 | -1.0154680530 | -0.5695190239 | 0.008343 | | 12 | -1.0159421066 | -0.5756591355 | 0.005977 | | 13 | -1.0161824371 | -0.5800654988 | 0.004184 | | 14 | -1.0162992801 | -0.5831527538 | 0.002883 | | 15 | -1.0163544505 | -0.5852805787 | 0.001966 | | 16 | -1.0163799829 | -0.5867309006 | 0.001330 | | 17 | -1.0163916389 | -0.5877120449 | 0.000895 | | 18 | -1.0163969111 | -0.5883724517 | 0.000601 | | 19 | -1.0163992811 | -0.5888154711 | 0.000402 | | 20 | -1.0164003421 | -0.5891119900 | 0.000269 | | 21 | -1.0164008158 | -0.5893101547 | 0.000179 | | 22 | -1.0164010268 | -0.5894424555 | 0.000120 | | 23 | -1.0164011207 | -0.5895307242 | 0.000080 | | 24 | -1.0164011625 | -0.5895895890 | 0.000053 | | 25 | -1.0164011811 | -0.5896288333 | 0.000035 | | 26 | -1.0164011893 | -0.5896549915 | 0.000024 | | 27 | -1.0164011930 | -0.5896724250 | 0.000016 | | 28 | -1.0164011946 | -0.5896840427 | 0.000010 | | 29 | -1.0164011953 | -0.5896917844 | 0.000007 | | 30 | -1.0164011956 | -0.5896969429 | 0.000005 | | 31 | -1.0164011958 | -0.5897003802 | 0.000003 | | 32 | -1.0164011959 | -0.5897026704 | 0.000002 | | 33 | -1.0164011959 | -0.5897041964 | 0.000001 | | 34 | -1.0164011959 | -0.5897052132 | 0.000001 | | 35 | -1.0164011959 | -0.5897058907 | 0.000001 | | 36 | -1.0164011959 | -0.5897063421 | 0.000000 | | 37 | -1.0164011959 | -0.5897066428 | 0.000000 | | 38 | -1.0164011959 | -0.5897068432 | 0.000000 | | 39 | -1.0164011959 | -0.5897069767 | 0.000000 | | 40 | -1.0164011959 | -0.5897070657 | 0.000000 | ---------------------------------------------------------- ------------------------------------------------- Summary ------------------------------------------------- One-electron energy: -1.7037908062 au One-electron a energy: -0.8518954031 au One-electron b energy: -0.8518954031 au Kinetic energy: 0.9273806296 au Kinetic a energy: 0.4636903148 au Kinetic b energy: 0.4636903148 au Potential energy: -2.6311714357 au Potential a energy: -1.3155857179 au Potential b energy: -1.3155857179 au ------------------------------------------------- Two-electron energy: 0.3566538536 au Two-electron aa energy: -0.0000000000 au Two-electron ab energy: 0.3566538536 au Two-electron bb energy: 0.0000000000 au Hartree energy: 0.9463609193 au Hartree aa energy: 0.2948535328 au Hartree ab energy: 0.3566538536 au Hartree bb energy: 0.2948535328 au Exchange energy: -0.5897070657 au Exchange a energy: -0.2948535328 au Exchange b energy: -0.2948535328 au ------------------------------------------------- Electronic energy: -1.3471369526 au Nuclear repulsion: 0.3307357567 au UHF energy: -1.0164011959 au ------------------------------------------------- UHF HOMO a energy: -13.476208 eV UHF LUMO a energy: 1.796301 eV UHF HOMOa-LUMOa gap: 15.272509 eV ------------------------------------------------- UHF HOMO b energy: -13.476208 eV UHF LUMO b energy: 1.796301 eV UHF HOMOb-LUMOb gap : 15.272509 eV ------------------------------------------------- S (exact) : 1.000000 S : 1.934424 (exact) : 0.000000 : 0.685499 ------------------------------------------------- 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 -0.96046086 -0.30069247 0.09530464 0.13343987 0.00000000 2 0.00887449 -0.01575181 0.24438438 -0.09988623 0.00000000 3 0.01070949 0.11337191 -2.44777931 0.95263450 0.00000000 4 -0.00032412 -0.57065601 2.07558472 -1.42034598 0.00000000 5 0.00000000 0.00000000 0.00000000 0.00000000 0.21099292 6 0.00000000 0.00000000 0.00000000 0.00000000 -0.49623894 7 -0.00140618 -0.01299145 -0.02077659 -0.15422071 0.00000000 8 0.00000000 0.00000000 0.00000000 0.00000000 -0.75973976 9 0.00000000 0.00000000 0.00000000 0.00000000 1.78684885 10 0.00316110 0.06337443 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-3.28006604 -3.42840041 24 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 25 0.53539567 0.42534089 1.52289069 -3.22080654 -3.79682998 26 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 27 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 28 -1.73457814 -1.95005721 -0.37403061 0.10360072 0.45537548 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 -1.73457814 -1.95005721 -0.37403061 0.10360072 0.45537548 34 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 35 -3.45818724 -4.22319571 0.16557239 0.23338488 0.74823433 36 -4.32271555 4.69366553 -7.27187313 -55.19986080 55.45205433 37 0.79063548 -1.05182813 1.68113047 26.71795366 -26.72460405 38 2.87960481 -2.89015982 4.38361510 32.37341814 -33.14746821 39 1.32503486 -1.24086590 1.80867721 15.62426593 -15.38039654 40 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 41 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 42 -1.94628729 0.57677440 -0.61476305 -0.11158323 0.56706785 43 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 44 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 45 9.98298718 -3.69502877 0.80677249 0.41869574 -1.98709204 46 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 47 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 48 -0.81312774 0.21355646 0.52504158 0.00730100 0.22567577 49 0.23345336 -0.10255908 0.16492215 -3.57338401 3.56101564 50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 51 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 52 0.23345336 -0.10255908 0.16492215 -3.57338401 3.56101564 53 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 54 0.38084103 -0.42419226 0.77964954 -3.50958084 3.52271229 55 -0.22090121 0.22575634 -0.22389939 -3.32839875 3.38190726 56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 57 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 58 -0.22090121 0.22575634 -0.22389939 -3.32839875 3.38190726 59 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 60 -0.71664943 0.27602489 -1.44534878 -3.27422237 3.75111309 61 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 62 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 63 -2.45765287 0.96752791 -0.30640047 -0.11004556 0.45394102 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 -2.45765287 0.96752791 -0.30640047 -0.11004556 0.45394102 69 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 70 -5.03249675 2.12988108 0.31561732 -0.24411772 0.74506591 --------------------------------------- UHF spin-up orbital energies --------------------------------------- 1 1 -0.49524152 2 0.06601284 3 0.24366577 4 0.34938289 5 0.43309862 6 0.43309862 7 0.57815612 8 0.64246995 9 0.64246995 10 0.92429135 11 1.15741139 12 1.24133616 13 1.65085321 14 1.77062987 15 1.77062987 16 1.92285427 17 1.92285427 18 1.95279555 19 1.95279555 20 1.99179874 21 1.99179874 22 2.19513906 23 2.19513906 24 2.23247268 25 2.45469683 26 2.63539603 27 2.63539603 28 3.04889977 29 3.12019852 30 3.52992226 31 4.40426652 32 4.40426652 33 4.53579687 34 4.53579687 35 4.63521242 36 4.80525961 37 5.75528685 38 5.75528685 39 5.85441320 40 5.92911436 41 5.92911436 42 6.04852031 43 6.04852031 44 6.08880320 45 6.08880320 46 6.22232234 47 6.22232234 48 6.71453381 49 6.71453381 50 7.63090594 51 8.08870504 52 8.08870504 53 8.13851425 54 8.13851425 55 8.20912283 56 8.20912283 57 8.55674863 58 8.55674863 59 8.62998337 60 9.23670383 61 9.61464667 62 9.71254823 63 9.71254823 64 9.75743517 65 9.75743517 66 9.88023962 67 9.95687435 68 10.08693576 69 22.66198342 70 23.37355128 --------------------------------------- UHF spin-down orbital energies --------------------------------------- 1 1 -0.49524152 2 0.06601284 3 0.24366577 4 0.34938289 5 0.43309862 6 0.43309862 7 0.57815612 8 0.64246995 9 0.64246995 10 0.92429135 11 1.15741139 12 1.24133616 13 1.65085321 14 1.77062987 15 1.77062987 16 1.92285427 17 1.92285427 18 1.95279555 19 1.95279555 20 1.99179874 21 1.99179874 22 2.19513906 23 2.19513906 24 2.23247268 25 2.45469683 26 2.63539603 27 2.63539603 28 3.04889977 29 3.12019852 30 3.52992226 31 4.40426652 32 4.40426652 33 4.53579687 34 4.53579687 35 4.63521242 36 4.80525961 37 5.75528685 38 5.75528685 39 5.85441320 40 5.92911436 41 5.92911436 42 6.04852031 43 6.04852031 44 6.08880320 45 6.08880320 46 6.22232234 47 6.22232234 48 6.71453381 49 6.71453381 50 7.63090594 51 8.08870504 52 8.08870504 53 8.13851425 54 8.13851425 55 8.20912283 56 8.20912283 57 8.55674863 58 8.55674863 59 8.62998337 60 9.23670383 61 9.61464667 62 9.71254823 63 9.71254823 64 9.75743517 65 9.75743517 66 9.88023962 67 9.95687435 68 10.08693576 69 22.66198342 70 23.37355128 Total CPU time for UHF = 3.258 seconds AO to MO transformation... Please be patient Total CPU time for AO to MO transformation = 15.595 seconds ************************************************ | Configuration Interaction Singles | ************************************************ ------------------------------------------------------------- UCIS calculation: spin-conserved manifold ------------------------------------------------------------- | State | Excitation energy (au) | Excitation energy (eV) | ------------------------------------------------------------- | 1 | 0.253690 | 6.903258 | | 2 | 0.327458 | 8.910579 | | 3 | 0.447298 | 12.171607 | | 4 | 0.482325 | 13.124732 | | 5 | 0.542005 | 14.748705 | | 6 | 0.542005 | 14.748705 | | 7 | 0.593040 | 16.137434 | | 8 | 0.613253 | 16.687455 | | 9 | 0.613253 | 16.687455 | | 10 | 0.615407 | 16.746079 | | 11 | 0.717043 | 19.511744 | | 12 | 0.763115 | 20.765409 | | 13 | 0.824302 | 22.430394 | | 14 | 0.824302 | 22.430394 | | 15 | 0.848389 | 23.085853 | | 16 | 0.848389 | 23.085853 | | 17 | 1.100226 | 29.938677 | | 18 | 1.121694 | 30.522860 | | 19 | 1.253056 | 34.097395 | | 20 | 1.272726 | 34.632640 | ------------------------------------------------------------- --------------------------------------------------------------- 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 1.479156 2.187904 0.477631 3 0.000000 -0.000000 -0.208618 0.043522 0.012978 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 -0.599443 1.209629 0.000000 1.822534 0.745116 9 -1.209629 -0.599443 -0.000000 1.822534 0.745116 10 0.000000 0.000000 -0.258330 0.066735 0.027379 11 0.000000 -0.000000 0.540592 0.292240 0.139699 12 -0.000000 -0.000000 0.000000 0.000000 0.000000 13 0.057185 0.106163 0.000000 0.014541 0.007991 14 -0.106163 0.057185 0.000000 0.014541 0.007991 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 0.133595 0.017848 0.013346 19 -0.000000 0.000000 -0.071094 0.005054 0.004222 20 0.000000 0.000000 -0.000000 0.000000 0.000000 --------------------------------------------------------------- ------------------------------------------------------------- Excitation n. 1: 6.903258 eV f = 0.0000 = 0.6410 ------------------------------------------------------------- 1A -> 2A = 0.678722 1A -> 4A = -0.185170 1B -> 2B = -0.678722 1B -> 4B = 0.185170 ------------------------------------------------------------- Excitation n. 2: 8.910579 eV f = 0.4776 = 0.1104 ------------------------------------------------------------- 1A -> 2A = -0.681952 1A -> 3A = 0.145741 1B -> 2B = -0.681952 1B -> 3B = -0.145741 ------------------------------------------------------------- Excitation n. 3: 12.171607 eV f = 0.0130 = 1.3932 ------------------------------------------------------------- 1A -> 2A = -0.156712 1A -> 3A = -0.683975 1B -> 2B = -0.156712 1B -> 3B = 0.683975 ------------------------------------------------------------- Excitation n. 4: 13.124732 eV f = 0.0000 = 0.9032 ------------------------------------------------------------- 1A -> 3A = -0.687095 1A -> 4A = 0.134122 1B -> 3B = -0.687095 1B -> 4B = -0.134122 ------------------------------------------------------------- Excitation n. 5: 14.748705 eV f = 0.0000 = 1.4731 ------------------------------------------------------------- 1A -> 5A = 0.130891 1A -> 6A = 0.685420 1A -> 8A = -0.105056 1B -> 5B = 0.417376 1B -> 6B = 0.559223 1B -> 8B = 0.106473 ------------------------------------------------------------- Excitation n. 6: 14.748705 eV f = 0.0000 = 1.4731 ------------------------------------------------------------- 1A -> 5A = -0.685420 1A -> 6A = 0.130891 1A -> 9A = 0.105056 1B -> 5B = -0.559223 1B -> 6B = 0.417376 1B -> 9B = -0.106473 ------------------------------------------------------------- Excitation n. 7: 16.137434 eV f = 0.0000 = 1.0799 ------------------------------------------------------------- 1A -> 2A = -0.176397 1A -> 3A = -0.153439 1A -> 4A = -0.664356 1B -> 2B = 0.176397 1B -> 3B = -0.153439 1B -> 4B = 0.664356 ------------------------------------------------------------- Excitation n. 8: 16.687455 eV f = 0.7451 = 0.5750 ------------------------------------------------------------- 1A -> 5A = 0.688007 1A -> 9A = -0.149698 1B -> 5B = -0.601289 1B -> 6B = 0.336755 1B -> 9B = -0.154870 ------------------------------------------------------------- Excitation n. 9: 16.687455 eV f = 0.7451 = 0.5750 ------------------------------------------------------------- 1A -> 6A = -0.688007 1A -> 8A = 0.149698 1B -> 5B = 0.336755 1B -> 6B = 0.601289 1B -> 8B = 0.154870 ------------------------------------------------------------- Excitation n. 10: 16.746079 eV f = 0.0274 = 0.5805 ------------------------------------------------------------- 1A -> 4A = -0.690898 1A -> 7A = -0.100097 1B -> 4B = -0.690898 1B -> 7B = 0.100097 ------------------------------------------------------------- Excitation n. 11: 19.511744 eV f = 0.1397 = 1.4449 ------------------------------------------------------------- 1A -> 4A = -0.109418 1A -> 7A = 0.684467 1B -> 4B = -0.109418 1B -> 7B = -0.684467 ------------------------------------------------------------- Excitation n. 12: 20.765409 eV f = 0.0000 = 0.4888 ------------------------------------------------------------- 1A -> 7A = 0.695462 1A -> 10A = -0.110577 1B -> 7B = 0.695462 1B -> 10B = 0.110577 ------------------------------------------------------------- Excitation n. 13: 22.430394 eV f = 0.0080 = 1.4227 ------------------------------------------------------------- 1A -> 6A = -0.122693 1A -> 8A = -0.652776 1A -> 9A = -0.218014 1B -> 5B = 0.141906 1B -> 8B = -0.611849 1B -> 9B = -0.315099 ------------------------------------------------------------- Excitation n. 14: 22.430394 eV f = 0.0080 = 1.4227 ------------------------------------------------------------- 1A -> 5A = -0.122693 1A -> 8A = 0.218014 1A -> 9A = -0.652776 1B -> 6B = -0.141906 1B -> 8B = 0.315099 1B -> 9B = -0.611849 ------------------------------------------------------------- Excitation n. 15: 23.085853 eV f = 0.0000 = 0.5283 ------------------------------------------------------------- 1A -> 6A = 0.103338 1A -> 8A = 0.694159 1B -> 8B = -0.697595 ------------------------------------------------------------- Excitation n. 16: 23.085853 eV f = 0.0000 = 0.5283 ------------------------------------------------------------- 1A -> 5A = -0.103338 1A -> 9A = -0.694159 1B -> 9B = 0.697595 ------------------------------------------------------------- Excitation n. 17: 29.938677 eV f = 0.0000 = 1.4882 ------------------------------------------------------------- 1A -> 7A = -0.105022 1A -> 10A = -0.689396 1B -> 7B = -0.105022 1B -> 10B = 0.689396 ------------------------------------------------------------- Excitation n. 18: 30.522860 eV f = 0.0133 = 0.5236 ------------------------------------------------------------- 1A -> 10A = -0.691287 1A -> 11A = 0.100970 1B -> 10B = -0.691287 1B -> 11B = -0.100970 ------------------------------------------------------------- Excitation n. 19: 34.097395 eV f = 0.0042 = 1.2103 ------------------------------------------------------------- 1A -> 11A = 0.694185 1B -> 11B = -0.694185 ------------------------------------------------------------- Excitation n. 20: 34.632640 eV f = 0.0000 = 0.9963 ------------------------------------------------------------- 1A -> 11A = -0.676353 1A -> 12A = 0.178312 1B -> 11B = -0.676353 1B -> 12B = 0.178312 Thomas-Reiche-Kuhn sum rule = 2.181469 Total CPU time for CIS = 0.006 seconds Total CPU time for QuAcK = 20.048 seconds