210 significant shell pairs computed in 0.000275 seconds 0 Computed Electron repulsion integrals Integrals in parallel in 3.680868 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 5.1967468450 ------------------ Nuclear repulsion energy = 0.1924280766 ------------------ 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 = 1.138 seconds Lowdin orthogonalization ************************************************ * Unrestricted Hartree-Fock calculation * ************************************************ ---------------------------------------------------------- | # | E(UHF) | Ex(UHF) | Conv | ---------------------------------------------------------- | 1 | -0.8339265682 | -0.4157543457 | 1.000000 | | 2 | -0.8804754763 | -0.4101069768 | 0.063989 | | 3 | -0.9384011884 | -0.4803223677 | 0.074388 | | 4 | -0.9835533817 | -0.5567917323 | 0.045206 | | 5 | -0.9971027248 | -0.5957493594 | 0.019228 | | 6 | -0.9997053194 | -0.6120178414 | 0.007462 | | 7 | -1.0001469752 | -0.6187796405 | 0.002937 | | 8 | -1.0002202402 | -0.6216160485 | 0.001232 | | 9 | -1.0002324197 | -0.6228074521 | 0.000523 | | 10 | -1.0002344573 | -0.6233067121 | 0.000220 | | 11 | -1.0002348000 | -0.6235152816 | 0.000092 | | 12 | -1.0002348579 | -0.6236021688 | 0.000038 | | 13 | -1.0002348677 | -0.6236382820 | 0.000016 | | 14 | -1.0002348693 | -0.6236532648 | 0.000007 | | 15 | -1.0002348696 | -0.6236594722 | 0.000003 | | 16 | -1.0002348697 | -0.6236620413 | 0.000001 | | 17 | -1.0002348697 | -0.6236631036 | 0.000000 | | 18 | -1.0002348697 | -0.6236635426 | 0.000000 | | 19 | -1.0002348697 | -0.6236637240 | 0.000000 | ---------------------------------------------------------- ------------------------------------------------- Summary ------------------------------------------------- One-electron energy: -1.3856183037 au One-electron a energy: -0.6928091519 au One-electron b energy: -0.6928091519 au Kinetic energy: 0.9970221933 au Kinetic a energy: 0.4985110967 au Kinetic b energy: 0.4985110967 au Potential energy: -2.3826404971 au Potential a energy: -1.1913202485 au Potential b energy: -1.1913202485 au ------------------------------------------------- Two-electron energy: 0.1929553574 au Two-electron aa energy: 0.0000000000 au Two-electron ab energy: 0.1929553574 au Two-electron bb energy: 0.0000000000 au Hartree energy: 0.8166190814 au Hartree aa energy: 0.3118318620 au Hartree ab energy: 0.1929553574 au Hartree bb energy: 0.3118318620 au Exchange energy: -0.6236637240 au Exchange a energy: -0.3118318620 au Exchange b energy: -0.3118318620 au ------------------------------------------------- Electronic energy: -1.1926629463 au Nuclear repulsion: 0.1924280766 au UHF energy: -1.0002348697 au ------------------------------------------------- UHF HOMO a energy: -13.601714 eV UHF LUMO a energy: 1.348990 eV UHF HOMOa-LUMOa gap: 14.950704 eV ------------------------------------------------- UHF HOMO b energy: -13.601714 eV UHF LUMO b energy: 1.348990 eV UHF HOMOb-LUMOb gap : 14.950704 eV ------------------------------------------------- S (exact) : 1.000000 S : 2.226334 (exact) : 0.000000 : 0.989141 ------------------------------------------------- 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 0.02038369 -0.73227676 0.05689498 -0.00514218 0.15668944 2 -0.00207243 -0.02081356 -0.01099523 0.38197587 0.02872279 3 -0.00752699 0.77712995 -0.00855493 -3.13690077 -0.10723037 4 -0.00220135 -0.88457099 0.30296773 1.97306380 0.05285546 5 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 6 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 7 -0.00003977 0.00227740 0.03699875 -0.07645290 -0.40548239 8 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 9 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 10 0.00094142 -0.00813832 -0.14274101 0.27816495 1.47987884 11 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 12 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 13 0.00133774 0.00441787 0.08445380 -0.14823855 -0.82572545 14 0.00015343 -0.00876472 0.00173094 0.02603780 -0.00168640 15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 16 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 17 0.00015343 -0.00876472 0.00173094 0.02603780 -0.00168640 18 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 19 0.00004133 -0.00878763 -0.00401017 0.02685846 0.00431374 20 0.00005049 -0.07847591 -0.01457161 0.34213487 0.02635662 21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 22 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 23 0.00005049 -0.07847591 -0.01457161 0.34213487 0.02635662 24 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 25 0.00095062 -0.07828166 0.01088828 0.33767258 -0.00486724 26 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 27 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 28 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-33.50672568 39 0.00000000 -1.39290224 -0.18292423 14.71149403 -15.75598586 40 0.53662525 0.00000000 0.00000000 0.00000000 0.00000000 41 1.22758263 0.00000000 0.00000000 0.00000000 0.00000000 42 0.00000000 -0.30074864 1.47161090 -0.02023271 -0.02227735 43 -3.55067676 0.00000000 0.00000000 0.00000000 0.00000000 44 -8.12251962 -0.00000000 0.00000000 0.00000000 0.00000000 45 0.00000000 1.71547402 -9.33293807 0.08501849 0.09279930 46 0.26521674 0.00000000 0.00000000 0.00000000 0.00000000 47 0.60670917 0.00000000 0.00000000 0.00000000 0.00000000 48 0.00000000 -0.22423547 0.74613656 0.01589663 0.00098046 49 0.00000000 -0.22361051 -0.03137464 -3.38924161 3.63677789 50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 51 0.00205098 0.00000000 0.00000000 0.00000000 0.00000000 52 0.00000000 -0.22361051 -0.03137464 -3.38924161 3.63677789 53 0.00469182 0.00000000 0.00000000 0.00000000 0.00000000 54 0.00000000 -0.31936896 -0.01523554 -3.35006293 3.67508296 55 0.00000000 0.34298520 0.02603759 -3.09452474 3.47860351 56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 57 -0.00174414 0.00000000 0.00000000 0.00000000 0.00000000 58 0.00000000 0.34298520 0.02603759 -3.09452474 3.47860351 59 -0.00398988 0.00000000 0.00000000 0.00000000 0.00000000 60 0.00000000 0.43252095 0.01283710 -3.15993097 3.41631825 61 1.98902151 0.00000000 0.00000000 0.00000000 0.00000000 62 2.03485801 0.00000000 0.00000000 0.00000000 0.00000000 63 0.00000000 -0.39683770 2.31577431 -0.03296698 -0.03338345 64 0.88951746 0.00000000 0.00000000 0.00000000 0.00000000 65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 66 0.89007794 0.00000000 0.00000000 0.00000000 0.00000000 67 4.55008084 0.00000000 0.00000000 0.00000000 0.00000000 68 0.00000000 -0.39683770 2.31577431 -0.03296698 -0.03338345 69 2.03614016 0.00000000 0.00000000 0.00000000 0.00000000 70 0.00000000 -0.91986156 5.17723648 -0.04342626 -0.04443921 --------------------------------------- UHF spin-up orbital energies --------------------------------------- 1 1 -0.49985378 2 0.04957446 3 0.25378092 4 0.35830822 5 0.42764367 6 0.46736795 7 0.46736795 8 0.55637977 9 0.55637977 10 0.70895730 11 1.10755772 12 1.23445695 13 1.81298634 14 1.81298634 15 1.84449753 16 1.89726416 17 1.90215375 18 1.90215375 19 2.06799543 20 2.06799543 21 2.07163616 22 2.07163616 23 2.08915393 24 2.11267584 25 2.11267584 26 2.12211157 27 2.12211157 28 2.33446469 29 3.06372503 30 3.15330284 31 4.42479444 32 4.42479444 33 4.49133778 34 4.49133778 35 4.51813925 36 4.56415130 37 6.05473286 38 6.05473286 39 6.05473318 40 6.05473318 41 6.05511546 42 6.05511546 43 6.06273202 44 6.08633596 45 6.08633596 46 6.08634740 47 6.08634740 48 6.08668808 49 6.08668808 50 6.09493109 51 8.11736110 52 8.12007876 53 8.12007876 54 8.12044463 55 8.12044463 56 8.16447586 57 8.16447586 58 8.16704925 59 8.16704925 60 8.23418028 61 9.64182825 62 9.69942027 63 9.69942027 64 9.70692893 65 9.74683866 66 9.74683866 67 9.75149607 68 9.79053313 69 22.42978855 70 22.58969982 --------------------------------------- UHF spin-down orbital energies --------------------------------------- 1 1 -0.49985378 2 0.04957446 3 0.25378092 4 0.35830822 5 0.42764367 6 0.46736795 7 0.46736795 8 0.55637977 9 0.55637977 10 0.70895730 11 1.10755772 12 1.23445695 13 1.81298634 14 1.81298634 15 1.84449753 16 1.89726416 17 1.90215375 18 1.90215375 19 2.06799543 20 2.06799543 21 2.07163616 22 2.07163616 23 2.08915393 24 2.11267584 25 2.11267584 26 2.12211157 27 2.12211157 28 2.33446469 29 3.06372503 30 3.15330284 31 4.42479444 32 4.42479444 33 4.49133778 34 4.49133778 35 4.51813925 36 4.56415130 37 6.05473286 38 6.05473286 39 6.05473318 40 6.05473318 41 6.05511546 42 6.05511546 43 6.06273202 44 6.08633596 45 6.08633596 46 6.08634740 47 6.08634740 48 6.08668808 49 6.08668808 50 6.09493109 51 8.11736110 52 8.12007876 53 8.12007876 54 8.12044463 55 8.12044463 56 8.16447586 57 8.16447586 58 8.16704925 59 8.16704925 60 8.23418028 61 9.64182825 62 9.69942027 63 9.69942027 64 9.70692893 65 9.74683866 66 9.74683866 67 9.75149607 68 9.79053313 69 22.42978855 70 22.58969982 Total CPU time for UHF = 1.597 seconds AO to MO transformation... Please be patient Total CPU time for AO to MO transformation = 16.079 seconds ************************************************ | Configuration Interaction Singles | ************************************************ ------------------------------------------------------------- UCIS calculation: spin-conserved manifold ------------------------------------------------------------- | State | Excitation energy (au) | Excitation energy (eV) | ------------------------------------------------------------- | 1 | 0.354389 | 9.643428 | | 2 | 0.357238 | 9.720929 | | 3 | 0.472947 | 12.869540 | | 4 | 0.479453 | 13.046568 | | 5 | 0.589824 | 16.049934 | | 6 | 0.589824 | 16.049934 | | 7 | 0.593043 | 16.137527 | | 8 | 0.603913 | 16.433300 | | 9 | 0.603913 | 16.433300 | | 10 | 0.613559 | 16.695802 | | 11 | 0.686797 | 18.688686 | | 12 | 0.686849 | 18.690124 | | 13 | 0.862627 | 23.473279 | | 14 | 0.862627 | 23.473279 | | 15 | 0.863976 | 23.509988 | | 16 | 0.863976 | 23.509988 | | 17 | 0.950431 | 25.862533 | | 18 | 0.955139 | 25.990647 | | 19 | 1.219188 | 33.175798 | | 20 | 1.220801 | 33.219677 | ------------------------------------------------------------- --------------------------------------------------------------- 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 0.716603 0.513520 0.122299 3 -0.000000 -0.000000 0.484849 0.235079 0.074120 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 1.045761 1.093616 0.432374 8 -0.059632 1.337419 -0.000000 1.792245 0.721573 9 -1.337419 -0.059632 -0.000000 1.792245 0.721573 10 -0.000000 0.000000 -0.000000 0.000000 0.000000 11 0.000000 -0.000000 -0.022500 0.000506 0.000232 12 -0.000000 0.000000 0.000000 0.000000 0.000000 13 0.020840 0.018258 -0.000000 0.000768 0.000441 14 -0.018258 0.020840 -0.000000 0.000768 0.000441 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 0.244057 0.059564 0.037928 19 -0.000000 0.000000 -0.002305 0.000005 0.000004 20 0.000000 -0.000000 -0.000000 0.000000 0.000000 --------------------------------------------------------------- ------------------------------------------------------------- Excitation n. 1: 9.643428 eV f = 0.0000 = 0.2255 ------------------------------------------------------------- 1A -> 2A = -0.692574 1B -> 2B = -0.692574 ------------------------------------------------------------- Excitation n. 2: 9.720929 eV f = 0.1223 = 0.2448 ------------------------------------------------------------- 1A -> 2A = 0.693762 1A -> 5A = 0.124020 1B -> 2B = -0.693762 1B -> 5B = 0.124020 ------------------------------------------------------------- Excitation n. 3: 12.869540 eV f = 0.0741 = 0.9947 ------------------------------------------------------------- 1A -> 3A = -0.695278 1A -> 5A = 0.107446 1B -> 3B = 0.695278 1B -> 5B = 0.107446 ------------------------------------------------------------- Excitation n. 4: 13.046568 eV f = 0.0000 = 0.9926 ------------------------------------------------------------- 1A -> 3A = 0.695491 1B -> 3B = 0.695491 ------------------------------------------------------------- Excitation n. 5: 16.049934 eV f = 0.0000 = 1.0248 ------------------------------------------------------------- 1A -> 6A = 0.679966 1A -> 8A = 0.165264 1B -> 6B = 0.550014 1B -> 7B = 0.407544 1B -> 9B = -0.173386 ------------------------------------------------------------- Excitation n. 6: 16.049934 eV f = 0.0000 = 1.0248 ------------------------------------------------------------- 1A -> 7A = 0.679966 1A -> 9A = 0.165264 1B -> 6B = 0.407544 1B -> 7B = -0.550014 1B -> 8B = 0.173386 ------------------------------------------------------------- Excitation n. 7: 16.137527 eV f = 0.4324 = 0.9811 ------------------------------------------------------------- 1A -> 2A = -0.121800 1A -> 3A = 0.101082 1A -> 4A = -0.108089 1A -> 5A = 0.657131 1A -> 10A = 0.173805 1B -> 2B = 0.121800 1B -> 3B = -0.101082 1B -> 4B = -0.108089 1B -> 5B = 0.657131 1B -> 10B = 0.173805 ------------------------------------------------------------- Excitation n. 8: 16.433300 eV f = 0.7216 = 0.9803 ------------------------------------------------------------- 1A -> 6A = 0.663988 1A -> 7A = -0.146569 1A -> 8A = 0.190678 1B -> 6B = -0.383974 1B -> 7B = -0.561183 1B -> 9B = 0.182499 ------------------------------------------------------------- Excitation n. 9: 16.433300 eV f = 0.7216 = 0.9803 ------------------------------------------------------------- 1A -> 6A = -0.146569 1A -> 7A = -0.663988 1A -> 9A = -0.190678 1B -> 6B = 0.561183 1B -> 7B = -0.383974 1B -> 8B = 0.182499 ------------------------------------------------------------- Excitation n. 10: 16.695802 eV f = 0.0000 = 0.8576 ------------------------------------------------------------- 1A -> 4A = 0.132518 1A -> 5A = -0.661167 1A -> 10A = -0.178147 1B -> 4B = -0.132518 1B -> 5B = 0.661167 1B -> 10B = 0.178147 ------------------------------------------------------------- Excitation n. 11: 18.688686 eV f = 0.0002 = 0.8769 ------------------------------------------------------------- 1A -> 4A = -0.696532 1A -> 5A = -0.104277 1B -> 4B = -0.696532 1B -> 5B = -0.104277 ------------------------------------------------------------- Excitation n. 12: 18.690124 eV f = 0.0000 = 0.8868 ------------------------------------------------------------- 1A -> 4A = 0.691768 1A -> 5A = 0.132522 1B -> 4B = -0.691768 1B -> 5B = -0.132522 ------------------------------------------------------------- Excitation n. 13: 23.473279 eV f = 0.0004 = 1.0194 ------------------------------------------------------------- 1A -> 6A = -0.149076 1A -> 7A = -0.120216 1A -> 8A = 0.437533 1A -> 9A = 0.521182 1B -> 6B = 0.190972 1B -> 8B = -0.384813 1B -> 9B = 0.561235 ------------------------------------------------------------- Excitation n. 14: 23.473279 eV f = 0.0004 = 1.0194 ------------------------------------------------------------- 1A -> 6A = -0.120216 1A -> 7A = 0.149076 1A -> 8A = 0.521182 1A -> 9A = -0.437533 1B -> 7B = 0.190972 1B -> 8B = 0.561235 1B -> 9B = 0.384813 ------------------------------------------------------------- Excitation n. 15: 23.509988 eV f = 0.0000 = 0.9754 ------------------------------------------------------------- 1A -> 6A = -0.134851 1A -> 7A = -0.110243 1A -> 8A = 0.437008 1A -> 9A = 0.527686 1B -> 6B = -0.173775 1B -> 8B = 0.391221 1B -> 9B = -0.562472 ------------------------------------------------------------- Excitation n. 16: 23.509988 eV f = 0.0000 = 0.9754 ------------------------------------------------------------- 1A -> 6A = 0.110243 1A -> 7A = -0.134851 1A -> 8A = -0.527686 1A -> 9A = 0.437008 1B -> 7B = 0.173775 1B -> 8B = 0.562472 1B -> 9B = 0.391221 ------------------------------------------------------------- Excitation n. 17: 25.862533 eV f = 0.0000 = 1.0688 ------------------------------------------------------------- 1A -> 5A = 0.172919 1A -> 10A = -0.679995 1B -> 5B = -0.172919 1B -> 10B = 0.679995 ------------------------------------------------------------- Excitation n. 18: 25.990647 eV f = 0.0379 = 0.9179 ------------------------------------------------------------- 1A -> 5A = -0.171387 1A -> 10A = 0.680905 1B -> 5B = -0.171387 1B -> 10B = 0.680905 ------------------------------------------------------------- Excitation n. 19: 33.175798 eV f = 0.0000 = 1.0255 ------------------------------------------------------------- 1A -> 11A = -0.681914 1A -> 12A = 0.168411 1B -> 11B = 0.681914 1B -> 12B = -0.168411 ------------------------------------------------------------- Excitation n. 20: 33.219677 eV f = 0.0000 = 0.9768 ------------------------------------------------------------- 1A -> 11A = 0.679551 1A -> 12A = -0.178084 1B -> 11B = 0.679551 1B -> 12B = -0.178084 Thomas-Reiche-Kuhn sum rule = 2.110987 Total CPU time for CIS = 0.010 seconds Total CPU time for QuAcK = 18.826 seconds