210 significant shell pairs computed in 0.000099 seconds 0 Computed Electron repulsion integrals Integrals in parallel in 3.719550 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 1.3228082878 ------------------ Nuclear repulsion energy = 0.7559674438 ------------------ 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 = 1.228 seconds Lowdin orthogonalization ************************************************ * Unrestricted Hartree-Fock calculation * ************************************************ ---------------------------------------------------------- | # | E(UHF) | Ex(UHF) | Conv | ---------------------------------------------------------- | 1 | -1.0656139944 | -0.7989802601 | 1.000000 | | 2 | -1.1279274911 | -0.6966225610 | 0.029422 | | 3 | -1.1312114660 | -0.6783170483 | 0.012815 | | 4 | -1.1319892033 | -0.6746678808 | 0.008159 | | 5 | -1.1323273566 | -0.6738131697 | 0.005683 | | 6 | -1.1324863466 | -0.6735717480 | 0.003936 | | 7 | -1.1325618099 | -0.6734905518 | 0.002720 | | 8 | -1.1325976824 | -0.6734592837 | 0.001877 | | 9 | -1.1326147409 | -0.6734461029 | 0.001295 | | 10 | -1.1326228538 | -0.6734402363 | 0.000893 | | 11 | -1.1326267124 | -0.6734375439 | 0.000616 | | 12 | -1.1326285477 | -0.6734362875 | 0.000425 | | 13 | -1.1326294206 | -0.6734356959 | 0.000293 | | 14 | -1.1326298358 | -0.6734354160 | 0.000202 | | 15 | -1.1326300332 | -0.6734352833 | 0.000139 | | 16 | -1.1326301272 | -0.6734352202 | 0.000096 | | 17 | -1.1326301718 | -0.6734351903 | 0.000066 | | 18 | -1.1326301931 | -0.6734351760 | 0.000046 | | 19 | -1.1326302032 | -0.6734351692 | 0.000032 | | 20 | -1.1326302080 | -0.6734351660 | 0.000022 | | 21 | -1.1326302103 | -0.6734351645 | 0.000015 | | 22 | -1.1326302114 | -0.6734351638 | 0.000010 | | 23 | -1.1326302119 | -0.6734351634 | 0.000007 | | 24 | -1.1326302121 | -0.6734351632 | 0.000005 | | 25 | -1.1326302123 | -0.6734351632 | 0.000003 | | 26 | -1.1326302123 | -0.6734351631 | 0.000002 | | 27 | -1.1326302123 | -0.6734351631 | 0.000002 | | 28 | -1.1326302124 | -0.6734351631 | 0.000001 | | 29 | -1.1326302124 | -0.6734351631 | 0.000001 | | 30 | -1.1326302124 | -0.6734351631 | 0.000001 | | 31 | -1.1326302124 | -0.6734351631 | 0.000000 | | 32 | -1.1326302124 | -0.6734351631 | 0.000000 | | 33 | -1.1326302124 | -0.6734351631 | 0.000000 | | 34 | -1.1326302124 | -0.6734351631 | 0.000000 | | 35 | -1.1326302124 | -0.6734351631 | 0.000000 | ---------------------------------------------------------- ------------------------------------------------- Summary ------------------------------------------------- One-electron energy: -2.5620328193 au One-electron a energy: -1.2810164096 au One-electron b energy: -1.2810164096 au Kinetic energy: 1.1697929966 au Kinetic a energy: 0.5848964983 au Kinetic b energy: 0.5848964983 au Potential energy: -3.7318258158 au Potential a energy: -1.8659129079 au Potential b energy: -1.8659129079 au ------------------------------------------------- Two-electron energy: 0.6734351631 au Two-electron aa energy: 0.0000000000 au Two-electron ab energy: 0.6734351631 au Two-electron bb energy: -0.0000000000 au Hartree energy: 1.3468703262 au Hartree aa energy: 0.3367175815 au Hartree ab energy: 0.6734351631 au Hartree bb energy: 0.3367175815 au Exchange energy: -0.6734351631 au Exchange a energy: -0.3367175815 au Exchange b energy: -0.3367175815 au ------------------------------------------------- Electronic energy: -1.8885976562 au Nuclear repulsion: 0.7559674438 au UHF energy: -1.1326302124 au ------------------------------------------------- UHF HOMO a energy: -16.533128 eV UHF LUMO a energy: 4.032662 eV UHF HOMOa-LUMOa gap: 20.565790 eV ------------------------------------------------- UHF HOMO b energy: -16.533128 eV UHF LUMO b energy: 4.032662 eV UHF HOMOb-LUMOb gap : 20.565790 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 0.86327484 0.37233490 0.00802623 0.00000000 0.00000000 2 -0.04106335 0.69778715 -0.14262818 0.00000000 0.00000000 3 -0.16942385 -0.71167365 1.50133408 0.00000000 0.00000000 4 -0.16603621 2.99891061 -1.10905979 0.00000000 0.00000000 5 0.00000000 0.00000000 0.00000000 0.07727578 0.46696384 6 0.00000000 0.00000000 0.00000000 -0.46696384 0.07727578 7 0.00573888 -0.06970244 -0.04551177 0.00000000 0.00000000 8 0.00000000 0.00000000 0.00000000 -0.27582746 -1.66677635 9 0.00000000 0.00000000 0.00000000 1.66677635 -0.27582746 10 0.01217163 0.54939319 0.22448410 0.00000000 0.00000000 11 0.00000000 0.00000000 0.00000000 0.13488985 0.81511541 12 0.00000000 0.00000000 0.00000000 -0.81511541 0.13488985 13 0.01595108 0.18777981 -0.09594275 0.00000000 0.00000000 14 0.00092387 0.00393249 -0.01278552 0.00000000 0.00000000 15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 16 0.00000000 0.00000000 0.00000000 -0.00018260 -0.00110344 17 0.00092387 0.00393249 -0.01278552 0.00000000 0.00000000 18 0.00000000 0.00000000 0.00000000 0.00110344 -0.00018260 19 0.00294645 0.02890565 -0.02146622 0.00000000 0.00000000 20 0.00022702 0.13387671 -0.18803347 0.00000000 0.00000000 21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 22 0.00000000 0.00000000 0.00000000 0.00105400 0.00636914 23 0.00022702 0.13387671 -0.18803347 0.00000000 0.00000000 24 0.00000000 0.00000000 0.00000000 -0.00636914 0.00105400 25 0.00112784 0.31465620 -0.22413902 0.00000000 0.00000000 26 0.00000000 0.00000000 0.00000000 0.11340691 0.68529784 27 0.00000000 0.00000000 0.00000000 -0.30647451 0.05071711 28 -0.00012836 -0.04643768 -0.03362137 0.00000000 0.00000000 29 0.00000000 0.00000000 0.00000000 0.05071711 0.30647451 30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 31 0.00000000 0.00000000 0.00000000 0.05032264 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0.14929376 0.00000000 0.00000000 0.00000000 0.00000000 27 -0.04490805 -0.00000000 0.00000000 0.00000000 0.00000000 28 0.00000002 -12.96116503 6.90447213 0.31868637 1.31878648 29 0.06676620 0.00000000 0.00000000 0.00000000 0.00000000 30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 31 -1.47068285 -0.00000000 0.00000000 0.00000000 0.00000000 32 -0.10041744 -0.00000000 0.00000000 0.00000000 0.00000000 33 0.00000002 -12.96116503 6.90447213 0.31868637 1.31878648 34 0.98920552 0.00000000 0.00000000 0.00000000 0.00000000 35 0.00000005 -25.04677534 15.90142563 -0.87404201 3.00819982 36 0.00000001 -2.66393737 4.37012330 60.39209287 -60.93064276 37 0.00000012 -60.31054942 14.77252088 -27.03398297 40.55371986 38 0.00000001 -7.01246486 -7.43409654 -33.79792641 43.84975821 39 0.00000000 -0.35107957 -0.58107162 -17.39240006 16.67805027 40 0.53164918 0.00000000 0.00000000 0.00000000 0.00000000 41 -0.35759600 -0.00000000 0.00000000 0.00000000 0.00000000 42 0.00000003 -17.08505255 12.51859257 -0.66687960 2.68223947 43 1.85250257 0.00000000 0.00000000 0.00000000 0.00000000 44 -1.24602375 -0.00000000 0.00000000 0.00000000 0.00000000 45 -0.00000019 97.08998041 -43.75736597 0.74003415 -14.45336965 46 0.53660404 0.00000000 0.00000000 0.00000000 0.00000000 47 -0.36092872 -0.00000000 0.00000000 0.00000000 0.00000000 48 -0.00000001 6.76736358 0.48824731 0.51637976 -3.63209016 49 -0.00000000 0.36423290 0.70702008 3.72561192 -3.74584765 50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 51 -1.66467331 -0.00000000 0.00000000 0.00000000 0.00000000 52 -0.00000000 0.36423290 0.70702008 3.72561192 -3.74584765 53 1.11968670 0.00000000 0.00000000 0.00000000 0.00000000 54 0.00000001 -3.90878489 -1.75911071 3.09637134 -3.79433023 55 0.00000001 -5.19395370 3.65490765 3.04152177 -2.97981606 56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 57 -1.43563945 -0.00000000 0.00000000 0.00000000 0.00000000 58 0.00000001 -5.19395370 3.65490765 3.04152177 -2.97981606 59 0.96563475 0.00000000 0.00000000 0.00000000 0.00000000 60 0.00000004 -22.03301747 8.49152181 1.73989355 0.75707896 61 -0.14929376 -0.00000000 0.00000000 0.00000000 0.00000000 62 0.04490805 0.00000000 0.00000000 0.00000000 0.00000000 63 0.00000002 -12.96116503 6.90447213 -0.31868632 1.31878650 64 -0.06676620 -0.00000000 0.00000000 0.00000000 0.00000000 65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 66 1.47068285 0.00000000 0.00000000 0.00000000 0.00000000 67 0.10041744 0.00000000 0.00000000 0.00000000 0.00000000 68 0.00000002 -12.96116503 6.90447213 -0.31868632 1.31878650 69 -0.98920552 -0.00000000 0.00000000 0.00000000 0.00000000 70 0.00000005 -25.04677534 15.90142563 0.87404213 3.00819978 --------------------------------------- UHF spin-up orbital energies --------------------------------------- 1 1 -0.60758125 2 0.14819760 3 0.20758938 4 0.46278682 5 0.46278682 6 0.50343499 7 0.75471898 8 0.77085714 9 0.77085714 10 1.04165639 11 1.06999743 12 1.36572231 13 1.70225100 14 1.70225100 15 1.94955745 16 1.94955745 17 2.07096672 18 2.20314219 19 2.20314219 20 2.55708634 21 2.55708634 22 2.56687633 23 2.56687633 24 2.65031013 25 2.91249267 26 3.29399535 27 3.32115952 28 3.32115952 29 3.45469352 30 4.23553916 31 4.23553916 32 4.55197907 33 4.98216809 34 4.98216809 35 5.13907392 36 5.70176510 37 5.70176510 38 6.34796525 39 6.34796525 40 6.81188906 41 6.81188906 42 7.28106270 43 7.28106270 44 7.41102610 45 7.52313132 46 7.52313132 47 7.68877352 48 7.87124063 49 7.87124063 50 7.97505489 51 7.97505489 52 8.33960909 53 8.33960909 54 8.84018960 55 9.46474110 56 9.48731852 57 9.48731852 58 9.76964348 59 9.85120631 60 9.85120631 61 9.91248321 62 9.91248321 63 10.18955009 64 12.84517856 65 13.23026954 66 13.23026954 67 13.23166855 68 16.86864502 69 26.31051881 70 26.72365176 --------------------------------------- UHF spin-down orbital energies --------------------------------------- 1 1 -0.60758125 2 0.14819760 3 0.20758938 4 0.46278682 5 0.46278682 6 0.50343499 7 0.75471898 8 0.77085714 9 0.77085714 10 1.04165639 11 1.06999743 12 1.36572231 13 1.70225100 14 1.70225100 15 1.94955745 16 1.94955745 17 2.07096672 18 2.20314219 19 2.20314219 20 2.55708634 21 2.55708634 22 2.56687633 23 2.56687633 24 2.65031013 25 2.91249267 26 3.29399535 27 3.32115952 28 3.32115952 29 3.45469352 30 4.23553916 31 4.23553916 32 4.55197907 33 4.98216809 34 4.98216809 35 5.13907392 36 5.70176510 37 5.70176510 38 6.34796525 39 6.34796525 40 6.81188906 41 6.81188906 42 7.28106270 43 7.28106270 44 7.41102610 45 7.52313132 46 7.52313132 47 7.68877352 48 7.87124063 49 7.87124063 50 7.97505489 51 7.97505489 52 8.33960909 53 8.33960909 54 8.84018960 55 9.46474110 56 9.48731852 57 9.48731852 58 9.76964348 59 9.85120631 60 9.85120631 61 9.91248321 62 9.91248321 63 10.18955009 64 12.84517856 65 13.23026954 66 13.23026954 67 13.23166855 68 16.86864502 69 26.31051881 70 26.72365176 Total CPU time for UHF = 3.053 seconds AO to MO transformation... Please be patient Total CPU time for AO to MO transformation = 15.346 seconds ************************************************ | Configuration Interaction Singles | ************************************************ ------------------------------------------------------------- UCIS calculation: spin-conserved manifold ------------------------------------------------------------- | State | Excitation energy (au) | Excitation energy (eV) | ------------------------------------------------------------- | 1 | 0.391504 | 10.653380 | | 2 | 0.496543 | 13.511618 | | 3 | 0.505136 | 13.745456 | | 4 | 0.584000 | 15.891444 | | 5 | 0.618260 | 16.823707 | | 6 | 0.618260 | 16.823707 | | 7 | 0.712153 | 19.378671 | | 8 | 0.741616 | 20.180399 | | 9 | 0.741616 | 20.180399 | | 10 | 0.835845 | 22.744505 | | 11 | 0.979844 | 26.662906 | | 12 | 0.999546 | 27.199024 | | 13 | 0.999546 | 27.199024 | | 14 | 1.029755 | 28.021050 | | 15 | 1.033184 | 28.114375 | | 16 | 1.033184 | 28.114375 | | 17 | 1.200464 | 32.666282 | | 18 | 1.313383 | 35.738974 | | 19 | 1.338849 | 36.431938 | | 20 | 1.352919 | 36.814800 | ------------------------------------------------------------- --------------------------------------------------------------- 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 -0.000004 0.000000 0.000000 3 0.000000 0.000000 1.173742 1.377671 0.463941 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 0.472645 -1.074813 -0.000000 1.378617 0.681603 9 1.074813 0.472645 -0.000000 1.378617 0.681603 10 -0.000000 0.000000 -0.719908 0.518268 0.288794 11 -0.000000 -0.000000 0.000000 0.000000 0.000000 12 0.000000 -0.000000 -0.000000 0.000000 0.000000 13 0.000000 0.000000 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 0.000000 0.000000 0.000000 20 -0.000000 0.000000 0.003820 0.000015 0.000013 --------------------------------------------------------------- ------------------------------------------------------------- Excitation n. 1: 10.653380 eV f = 0.0000 = 2.0000 ------------------------------------------------------------- 1A -> 2A = -0.634622 1A -> 6A = -0.304220 1B -> 2B = -0.634622 1B -> 6B = -0.304220 ------------------------------------------------------------- Excitation n. 2: 13.511618 eV f = 0.0000 = 2.0000 ------------------------------------------------------------- 1A -> 3A = 0.695854 1A -> 10A = -0.102776 1B -> 3B = 0.695854 1B -> 10B = -0.102776 ------------------------------------------------------------- Excitation n. 3: 13.745456 eV f = 0.4639 = 0.0000 ------------------------------------------------------------- 1A -> 2A = -0.702979 1B -> 2B = 0.702979 ------------------------------------------------------------- Excitation n. 4: 15.891444 eV f = 0.0000 = 0.0000 ------------------------------------------------------------- 1A -> 3A = 0.706729 1B -> 3B = -0.706729 ------------------------------------------------------------- Excitation n. 5: 16.823707 eV f = 0.0000 = 2.0000 ------------------------------------------------------------- 1A -> 4A = -0.694728 1A -> 5A = -0.108888 1B -> 4B = 0.701675 ------------------------------------------------------------- Excitation n. 6: 16.823707 eV f = 0.0000 = 2.0000 ------------------------------------------------------------- 1A -> 4A = 0.108888 1A -> 5A = -0.694728 1B -> 5B = -0.701675 ------------------------------------------------------------- Excitation n. 7: 19.378671 eV f = 0.0000 = 2.0000 ------------------------------------------------------------- 1A -> 2A = 0.311724 1A -> 6A = -0.623136 1A -> 12A = 0.116035 1B -> 2B = 0.311724 1B -> 6B = -0.623136 1B -> 12B = 0.116035 ------------------------------------------------------------- Excitation n. 8: 20.180399 eV f = 0.6816 = 0.0000 ------------------------------------------------------------- 1A -> 4A = 0.684927 1A -> 5A = 0.175106 1B -> 4B = 0.706664 ------------------------------------------------------------- Excitation n. 9: 20.180399 eV f = 0.6816 = 0.0000 ------------------------------------------------------------- 1A -> 4A = -0.175106 1A -> 5A = 0.684927 1B -> 5B = -0.706664 ------------------------------------------------------------- Excitation n. 10: 22.744505 eV f = 0.2888 = 0.0000 ------------------------------------------------------------- 1A -> 6A = 0.702492 1B -> 6B = -0.702492 ------------------------------------------------------------- Excitation n. 11: 26.662906 eV f = 0.0000 = 2.0000 ------------------------------------------------------------- 1A -> 7A = -0.701040 1B -> 7B = 0.701040 ------------------------------------------------------------- Excitation n. 12: 27.199024 eV f = 0.0000 = 2.0000 ------------------------------------------------------------- 1A -> 8A = 0.698517 1A -> 9A = -0.100053 1B -> 8B = 0.702357 ------------------------------------------------------------- Excitation n. 13: 27.199024 eV f = 0.0000 = 2.0000 ------------------------------------------------------------- 1A -> 8A = -0.100053 1A -> 9A = -0.698517 1B -> 9B = -0.702357 ------------------------------------------------------------- Excitation n. 14: 28.021050 eV f = 0.0000 = 0.0000 ------------------------------------------------------------- 1A -> 7A = -0.702959 1B -> 7B = -0.702959 ------------------------------------------------------------- Excitation n. 15: 28.114375 eV f = 0.0000 = 0.0000 ------------------------------------------------------------- 1A -> 8A = -0.706171 1B -> 8B = 0.706534 ------------------------------------------------------------- Excitation n. 16: 28.114375 eV f = 0.0000 = 0.0000 ------------------------------------------------------------- 1A -> 9A = -0.706171 1B -> 9B = 0.706534 ------------------------------------------------------------- Excitation n. 17: 32.666282 eV f = 0.0000 = 2.0000 ------------------------------------------------------------- 1A -> 3A = -0.103268 1A -> 10A = -0.697158 1B -> 3B = -0.103268 1B -> 10B = -0.697158 ------------------------------------------------------------- Excitation n. 18: 35.738974 eV f = 0.0000 = 0.0000 ------------------------------------------------------------- 1A -> 10A = -0.703035 1B -> 10B = 0.703035 ------------------------------------------------------------- Excitation n. 19: 36.431938 eV f = 0.0000 = 2.0000 ------------------------------------------------------------- 1A -> 11A = 0.703847 1B -> 11B = -0.703847 ------------------------------------------------------------- Excitation n. 20: 36.814800 eV f = 0.0000 = 0.0000 ------------------------------------------------------------- 1A -> 11A = -0.706561 1B -> 11B = -0.706561 Thomas-Reiche-Kuhn sum rule = 2.115954 Total CPU time for CIS = 0.007 seconds Total CPU time for QuAcK = 19.635 seconds