210 significant shell pairs computed in 0.000094 seconds 0 Computed Electron repulsion integrals Integrals in parallel in 3.170801 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 5.9526372952 ------------------ Nuclear repulsion energy = 0.1679927653 ------------------ 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 = 0.922 seconds Lowdin orthogonalization ************************************************ * Unrestricted Hartree-Fock calculation * ************************************************ ---------------------------------------------------------- | # | E(UHF) | Ex(UHF) | Conv | ---------------------------------------------------------- | 1 | -0.8083397660 | -0.4002138614 | 1.000000 | | 2 | -0.8699917985 | -0.4086644291 | 0.078859 | | 3 | -0.9522998660 | -0.5088290180 | 0.074686 | | 4 | -0.9915668910 | -0.5799589580 | 0.032580 | | 5 | -0.9987794826 | -0.6072948011 | 0.011266 | | 6 | -0.9998101146 | -0.6176779332 | 0.004270 | | 7 | -0.9999561072 | -0.6218035510 | 0.001770 | | 8 | -0.9999774666 | -0.6234675768 | 0.000725 | | 9 | -0.9999806860 | -0.6241397991 | 0.000295 | | 10 | -0.9999811814 | -0.6244108206 | 0.000119 | | 11 | -0.9999812586 | -0.6245198219 | 0.000048 | | 12 | -0.9999812707 | -0.6245635676 | 0.000019 | | 13 | -0.9999812726 | -0.6245810945 | 0.000008 | | 14 | -0.9999812729 | -0.6245881075 | 0.000003 | | 15 | -0.9999812730 | -0.6245909108 | 0.000001 | | 16 | -0.9999812730 | -0.6245920306 | 0.000000 | | 17 | -0.9999812730 | -0.6245924776 | 0.000000 | | 18 | -0.9999812730 | -0.6245926559 | 0.000000 | ---------------------------------------------------------- ------------------------------------------------- Summary ------------------------------------------------- One-electron energy: -1.3361011878 au One-electron a energy: -0.6680505939 au One-electron b energy: -0.6680505939 au Kinetic energy: 0.9990024361 au Kinetic a energy: 0.4995012181 au Kinetic b energy: 0.4995012181 au Potential energy: -2.3351036239 au Potential a energy: -1.1675518119 au Potential b energy: -1.1675518119 au ------------------------------------------------- Two-electron energy: 0.1681271495 au Two-electron aa energy: 0.0000000000 au Two-electron ab energy: 0.1681271495 au Two-electron bb energy: 0.0000000000 au Hartree energy: 0.7927198054 au Hartree aa energy: 0.3122963280 au Hartree ab energy: 0.1681271495 au Hartree bb energy: 0.3122963280 au Exchange energy: -0.6245926559 au Exchange a energy: -0.3122963280 au Exchange b energy: -0.3122963280 au ------------------------------------------------- Electronic energy: -1.1679740383 au Nuclear repulsion: 0.1679927653 au UHF energy: -0.9999812730 au ------------------------------------------------- UHF HOMO a energy: -13.603610 eV UHF LUMO a energy: 1.289239 eV UHF HOMOa-LUMOa gap: 14.892849 eV ------------------------------------------------- UHF HOMO b energy: -13.603610 eV UHF LUMO b energy: 1.289239 eV UHF HOMOb-LUMOb gap : 14.892849 eV ------------------------------------------------- S (exact) : 1.000000 S : 2.233083 (exact) : 0.000000 : 0.996665 ------------------------------------------------- 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 -0.00948619 -0.72597078 -0.08499594 -0.05696437 0.15590805 2 0.00077785 -0.01950398 -0.00647017 0.35645718 0.10705537 3 0.00446429 0.77064410 0.05360841 -2.93641992 -0.96294358 4 0.00013334 -0.86925619 -0.23667647 1.83586870 0.53308695 5 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 6 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 7 -0.00020347 0.00256881 0.00291575 0.01087165 -0.50359434 8 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 9 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 10 0.00033247 -0.00934560 -0.00700778 -0.04038024 1.83658652 11 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 12 0.00000000 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-31.18935319 32.74606294 39 0.00000000 0.00000000 -0.02466464 -14.98058845 15.45222738 40 0.14713626 1.33033446 0.00000000 0.00000000 0.00000000 41 1.33033446 -0.14713626 0.00000000 0.00000000 0.00000000 42 0.00000000 0.00000000 1.32402268 -0.06240612 -0.00049780 43 -0.97653589 -8.82936221 0.00000000 0.00000000 0.00000000 44 -8.82936221 0.97653589 0.00000000 0.00000000 0.00000000 45 0.00000000 0.00000000 -8.31359510 0.22959021 -0.00217587 46 0.07246979 0.65523654 0.00000000 0.00000000 0.00000000 47 0.65523654 -0.07246979 0.00000000 0.00000000 0.00000000 48 0.00000000 0.00000000 0.68465291 -0.01961383 0.02947596 49 0.00000000 0.00000000 -0.00361680 3.45241741 -3.57077174 50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 51 0.00013231 0.00119632 0.00000000 0.00000000 0.00000000 52 0.00000000 0.00000000 -0.00361680 3.45241741 -3.57077174 53 0.00119632 -0.00013231 0.00000000 0.00000000 0.00000000 54 0.00000000 0.00000000 0.03896140 3.44367073 -3.57545522 55 0.00000000 0.00000000 -0.00953139 3.18138289 -3.37391987 56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 57 -0.00010804 -0.00097689 0.00000000 0.00000000 0.00000000 58 0.00000000 0.00000000 -0.00953139 3.18138289 -3.37391987 59 -0.00097689 0.00010804 0.00000000 0.00000000 0.00000000 60 0.00000000 0.00000000 -0.04584806 3.19038059 -3.37196720 61 0.54751748 4.95038662 0.00000000 0.00000000 0.00000000 62 2.21388020 -0.24485726 0.00000000 0.00000000 0.00000000 63 0.00000000 0.00000000 2.05351178 -0.04576282 0.00045563 64 0.24485726 2.21388020 0.00000000 0.00000000 0.00000000 65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 66 0.24488251 2.21410844 0.00000000 0.00000000 0.00000000 67 4.95038662 -0.54751748 0.00000000 0.00000000 0.00000000 68 0.00000000 0.00000000 2.05351178 -0.04576282 0.00045563 69 2.21410844 -0.24488251 0.00000000 0.00000000 0.00000000 70 0.00000000 0.00000000 4.60014288 -0.10806823 -0.00377461 --------------------------------------- UHF spin-up orbital energies --------------------------------------- 1 1 -0.49992344 2 0.04737867 3 0.25176059 4 0.35634325 5 0.43755520 6 0.47559108 7 0.47559108 8 0.54735072 9 0.54735072 10 0.64421685 11 1.12226383 12 1.22367784 13 1.78462569 14 1.82068065 15 1.82068065 16 1.89929005 17 1.89929005 18 1.96827199 19 2.06809403 20 2.06809403 21 2.06874641 22 2.06874641 23 2.09239804 24 2.11284626 25 2.11284626 26 2.11331472 27 2.11331472 28 2.16948859 29 3.04649785 30 3.14590876 31 4.41451930 32 4.42537248 33 4.42537248 34 4.48573998 35 4.48573998 36 4.59925435 37 6.05491868 38 6.05491868 39 6.05491972 40 6.05491972 41 6.05493386 42 6.05493386 43 6.05562257 44 6.08659982 45 6.08659982 46 6.08660139 47 6.08660139 48 6.08660932 49 6.08660932 50 6.08727750 51 8.12072422 52 8.12072422 53 8.12078404 54 8.12078404 55 8.12540734 56 8.16483772 57 8.16483772 58 8.16491977 59 8.16491977 60 8.17231894 61 9.63218279 62 9.69869306 63 9.69869306 64 9.69925154 65 9.71465549 66 9.74517838 67 9.74517838 68 9.79196054 69 22.19764411 70 22.69336098 --------------------------------------- UHF spin-down orbital energies --------------------------------------- 1 1 -0.49992344 2 0.04737867 3 0.25176059 4 0.35634325 5 0.43755520 6 0.47559108 7 0.47559108 8 0.54735072 9 0.54735072 10 0.64421685 11 1.12226383 12 1.22367784 13 1.78462569 14 1.82068065 15 1.82068065 16 1.89929005 17 1.89929005 18 1.96827199 19 2.06809403 20 2.06809403 21 2.06874641 22 2.06874641 23 2.09239804 24 2.11284626 25 2.11284626 26 2.11331472 27 2.11331472 28 2.16948859 29 3.04649785 30 3.14590876 31 4.41451930 32 4.42537248 33 4.42537248 34 4.48573998 35 4.48573998 36 4.59925435 37 6.05491868 38 6.05491868 39 6.05491972 40 6.05491972 41 6.05493386 42 6.05493386 43 6.05562257 44 6.08659982 45 6.08659982 46 6.08660139 47 6.08660139 48 6.08660932 49 6.08660932 50 6.08727750 51 8.12072422 52 8.12072422 53 8.12078404 54 8.12078404 55 8.12540734 56 8.16483772 57 8.16483772 58 8.16491977 59 8.16491977 60 8.17231894 61 9.63218279 62 9.69869306 63 9.69869306 64 9.69925154 65 9.71465549 66 9.74517838 67 9.74517838 68 9.79196054 69 22.19764411 70 22.69336098 Total CPU time for UHF = 1.426 seconds AO to MO transformation... Please be patient Total CPU time for AO to MO transformation = 15.405 seconds ************************************************ | Configuration Interaction Singles | ************************************************ ------------------------------------------------------------- UCIS calculation: spin-conserved manifold ------------------------------------------------------------- | State | Excitation energy (au) | Excitation energy (eV) | ------------------------------------------------------------- | 1 | 0.372704 | 10.141784 | | 2 | 0.373520 | 10.163992 | | 3 | 0.476742 | 12.972817 | | 4 | 0.479522 | 13.048450 | | 5 | 0.583537 | 15.878843 | | 6 | 0.594429 | 16.175224 | | 7 | 0.594429 | 16.175224 | | 8 | 0.598138 | 16.276174 | | 9 | 0.603215 | 16.414323 | | 10 | 0.603215 | 16.414323 | | 11 | 0.715478 | 19.469143 | | 12 | 0.716483 | 19.496502 | | 13 | 0.882252 | 24.007309 | | 14 | 0.882252 | 24.007309 | | 15 | 0.882555 | 24.015539 | | 16 | 0.882555 | 24.015539 | | 17 | 0.917953 | 24.978762 | | 18 | 0.920415 | 25.045761 | | 19 | 1.223452 | 33.291818 | | 20 | 1.223776 | 33.300641 | ------------------------------------------------------------- --------------------------------------------------------------- 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 0.553039 0.305852 0.076161 3 0.000000 0.000000 -0.357512 0.127815 0.040623 4 0.000000 0.000000 0.000000 0.000000 0.000000 5 -0.000000 -0.000000 -1.165884 1.359285 0.528795 6 -0.000000 0.000000 -0.000000 0.000000 0.000000 7 -0.000000 -0.000000 0.000000 0.000000 0.000000 8 0.000000 -0.000000 0.000000 0.000000 0.000000 9 -0.203323 1.321747 -0.000000 1.788356 0.719176 10 1.321747 0.203323 -0.000000 1.788356 0.719176 11 0.000000 0.000000 -0.192621 0.037103 0.017698 12 0.000000 -0.000000 -0.000000 0.000000 0.000000 13 -0.000406 -0.005154 -0.000000 0.000027 0.000016 14 0.005154 -0.000406 0.000000 0.000027 0.000016 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 -0.185243 0.034315 0.021056 19 0.000000 0.000000 -0.001131 0.000001 0.000001 20 -0.000000 -0.000000 0.000000 0.000000 0.000000 --------------------------------------------------------------- ------------------------------------------------------------- Excitation n. 1: 10.141784 eV f = 0.0000 = 0.2620 ------------------------------------------------------------- 1A -> 2A = -0.690256 1A -> 3A = 0.127739 1B -> 2B = -0.690256 1B -> 3B = -0.127739 ------------------------------------------------------------- Excitation n. 2: 10.163992 eV f = 0.0762 = 0.2824 ------------------------------------------------------------- 1A -> 2A = -0.692078 1A -> 3A = 0.100744 1A -> 5A = -0.101702 1B -> 2B = 0.692078 1B -> 3B = 0.100744 1B -> 5B = 0.101702 ------------------------------------------------------------- Excitation n. 3: 12.972817 eV f = 0.0406 = 0.9635 ------------------------------------------------------------- 1A -> 3A = 0.691917 1B -> 3B = 0.691917 ------------------------------------------------------------- Excitation n. 4: 13.048450 eV f = 0.0000 = 0.9645 ------------------------------------------------------------- 1A -> 2A = 0.119681 1A -> 3A = 0.689735 1B -> 2B = 0.119681 1B -> 3B = -0.689735 ------------------------------------------------------------- Excitation n. 5: 15.878843 eV f = 0.5288 = 0.9238 ------------------------------------------------------------- 1A -> 2A = -0.104752 1A -> 4A = -0.359021 1A -> 5A = 0.555000 1A -> 10A = -0.211557 1B -> 2B = 0.104752 1B -> 4B = -0.359021 1B -> 5B = -0.555000 1B -> 10B = 0.211557 ------------------------------------------------------------- Excitation n. 6: 16.175224 eV f = 0.0000 = 1.0060 ------------------------------------------------------------- 1A -> 6A = -0.693440 1B -> 6B = 0.683616 1B -> 7B = -0.143974 1B -> 8B = 0.100014 ------------------------------------------------------------- Excitation n. 7: 16.175224 eV f = 0.0000 = 1.0060 ------------------------------------------------------------- 1A -> 7A = -0.693440 1B -> 6B = 0.143974 1B -> 7B = 0.683616 1B -> 9B = 0.100014 ------------------------------------------------------------- Excitation n. 8: 16.276174 eV f = 0.0000 = 0.8843 ------------------------------------------------------------- 1A -> 4A = -0.377462 1A -> 5A = 0.548597 1A -> 10A = -0.213184 1B -> 4B = 0.377462 1B -> 5B = 0.548597 1B -> 10B = -0.213184 ------------------------------------------------------------- Excitation n. 9: 16.414323 eV f = 0.7192 = 0.9956 ------------------------------------------------------------- 1A -> 6A = -0.678953 1A -> 7A = -0.158497 1A -> 8A = 0.104185 1B -> 6B = -0.693725 1B -> 8B = -0.105358 ------------------------------------------------------------- Excitation n. 10: 16.414323 eV f = 0.7192 = 0.9956 ------------------------------------------------------------- 1A -> 6A = -0.158497 1A -> 7A = 0.678953 1A -> 9A = -0.104185 1B -> 7B = 0.693725 1B -> 9B = 0.105358 ------------------------------------------------------------- Excitation n. 11: 19.469143 eV f = 0.0177 = 0.8845 ------------------------------------------------------------- 1A -> 4A = 0.604856 1A -> 5A = 0.358534 1B -> 4B = 0.604856 1B -> 5B = -0.358534 ------------------------------------------------------------- Excitation n. 12: 19.496502 eV f = 0.0000 = 0.8827 ------------------------------------------------------------- 1A -> 4A = -0.593628 1A -> 5A = -0.376111 1B -> 4B = 0.593628 1B -> 5B = -0.376111 ------------------------------------------------------------- Excitation n. 13: 24.007309 eV f = 0.0000 = 1.0043 ------------------------------------------------------------- 1A -> 6A = 0.112655 1A -> 8A = 0.690206 1A -> 9A = 0.104056 1B -> 6B = 0.106529 1B -> 8B = -0.692948 ------------------------------------------------------------- Excitation n. 14: 24.007309 eV f = 0.0000 = 1.0043 ------------------------------------------------------------- 1A -> 7A = 0.112655 1A -> 8A = -0.104056 1A -> 9A = 0.690206 1B -> 7B = 0.106529 1B -> 9B = -0.692948 ------------------------------------------------------------- Excitation n. 15: 24.015539 eV f = 0.0000 = 0.9941 ------------------------------------------------------------- 1A -> 6A = -0.102200 1A -> 8A = -0.699432 1B -> 8B = -0.699066 ------------------------------------------------------------- Excitation n. 16: 24.015539 eV f = 0.0000 = 0.9941 ------------------------------------------------------------- 1A -> 7A = -0.102200 1A -> 9A = -0.699432 1B -> 9B = -0.699066 ------------------------------------------------------------- Excitation n. 17: 24.978762 eV f = 0.0000 = 1.0251 ------------------------------------------------------------- 1A -> 5A = 0.210877 1A -> 10A = 0.669284 1B -> 5B = 0.210877 1B -> 10B = 0.669284 ------------------------------------------------------------- Excitation n. 18: 25.045761 eV f = 0.0211 = 0.9592 ------------------------------------------------------------- 1A -> 5A = -0.208093 1A -> 10A = -0.670353 1B -> 5B = 0.208093 1B -> 10B = 0.670353 ------------------------------------------------------------- Excitation n. 19: 33.291818 eV f = 0.0000 = 1.0058 ------------------------------------------------------------- 1A -> 11A = 0.697326 1B -> 11B = 0.697326 ------------------------------------------------------------- Excitation n. 20: 33.300641 eV f = 0.0000 = 0.9948 ------------------------------------------------------------- 1A -> 11A = -0.696720 1B -> 11B = 0.696720 Thomas-Reiche-Kuhn sum rule = 2.122717 Total CPU time for CIS = 0.006 seconds Total CPU time for QuAcK = 17.760 seconds