210 significant shell pairs computed in 0.000154 seconds 0 Computed Electron repulsion integrals Integrals in parallel in 3.967658 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 5.8581509889 ------------------ Nuclear repulsion energy = 0.1707023260 ------------------ 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 = 1.001 seconds Lowdin orthogonalization ************************************************ * Unrestricted Hartree-Fock calculation * ************************************************ ---------------------------------------------------------- | # | E(UHF) | Ex(UHF) | Conv | ---------------------------------------------------------- | 1 | -0.8111857261 | -0.4017158246 | 1.000000 | | 2 | -0.8707661609 | -0.4083645638 | 0.077123 | | 3 | -0.9504415728 | -0.5053422088 | 0.075188 | | 4 | -0.9908379001 | -0.5777507961 | 0.034045 | | 5 | -0.9986544375 | -0.6063062835 | 0.011985 | | 6 | -0.9998033351 | -0.6172200878 | 0.004473 | | 7 | -0.9999687006 | -0.6215700349 | 0.001864 | | 8 | -0.9999931385 | -0.6233301328 | 0.000766 | | 9 | -0.9999968481 | -0.6240434990 | 0.000313 | | 10 | -0.9999974222 | -0.6243320363 | 0.000127 | | 11 | -0.9999975121 | -0.6244484439 | 0.000051 | | 12 | -0.9999975263 | -0.6244953023 | 0.000021 | | 13 | -0.9999975285 | -0.6245141308 | 0.000008 | | 14 | -0.9999975289 | -0.6245216859 | 0.000003 | | 15 | -0.9999975289 | -0.6245247143 | 0.000001 | | 16 | -0.9999975290 | -0.6245259271 | 0.000001 | | 17 | -0.9999975290 | -0.6245264126 | 0.000000 | | 18 | -0.9999975290 | -0.6245266068 | 0.000000 | ---------------------------------------------------------- ------------------------------------------------- Summary ------------------------------------------------- One-electron energy: -1.3415608051 au One-electron a energy: -0.6707804025 au One-electron b energy: -0.6707804025 au Kinetic energy: 0.9988622227 au Kinetic a energy: 0.4994311113 au Kinetic b energy: 0.4994311113 au Potential energy: -2.3404230278 au Potential a energy: -1.1702115139 au Potential b energy: -1.1702115139 au ------------------------------------------------- Two-electron energy: 0.1708609501 au Two-electron aa energy: 0.0000000000 au Two-electron ab energy: 0.1708609501 au Two-electron bb energy: 0.0000000000 au Hartree energy: 0.7953875569 au Hartree aa energy: 0.3122633034 au Hartree ab energy: 0.1708609501 au Hartree bb energy: 0.3122633034 au Exchange energy: -0.6245266068 au Exchange a energy: -0.3122633034 au Exchange b energy: -0.3122633034 au ------------------------------------------------- Electronic energy: -1.1706998550 au Nuclear repulsion: 0.1707023260 au UHF energy: -0.9999975290 au ------------------------------------------------- UHF HOMO a energy: -13.603501 eV UHF LUMO a energy: 1.295172 eV UHF HOMOa-LUMOa gap: 14.898673 eV ------------------------------------------------- UHF HOMO b energy: -13.603501 eV UHF LUMO b energy: 1.295172 eV UHF HOMOb-LUMOb gap : 14.898673 eV ------------------------------------------------- S (exact) : 1.000000 S : 2.232605 (exact) : 0.000000 : 0.996131 ------------------------------------------------- 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 1.01034800 0.07207986 -0.07539845 -0.01973953 -0.13598993 2 -0.00495214 -0.00453062 -0.24340595 -0.02929332 -0.03802726 3 -0.00758297 0.09349296 2.62232489 0.20094152 0.34853829 4 -0.00251684 -0.01815755 -2.05614348 -0.30055735 -0.07242865 5 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 6 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 7 0.00014063 -0.00686478 0.03677743 0.06943057 0.59518742 8 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 9 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 10 -0.00050715 0.02143177 -0.13231428 -0.24395994 -2.15368173 11 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 12 0.00000000 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-15.35120395 15.08495808 40 0.05617842 -0.30487616 0.00000000 0.00000000 0.00000000 41 0.30487616 0.05617842 0.00000000 0.00000000 0.00000000 42 0.00000000 0.00000000 -0.86019904 -0.06448738 -0.00782210 43 -0.35442086 1.92341600 0.00000000 0.00000000 0.00000000 44 -1.92341600 -0.35442086 0.00000000 0.00000000 0.00000000 45 0.00000000 0.00000000 5.10087068 0.23590410 0.02350632 46 0.02826400 -0.15338664 0.00000000 0.00000000 0.00000000 47 0.15338664 0.02826400 0.00000000 0.00000000 0.00000000 48 0.00000000 0.00000000 -0.46842259 -0.02523430 0.02220526 49 0.00000000 0.00000000 0.03442929 3.53910706 -3.48529199 50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 51 0.00112533 -0.00610709 0.00000000 0.00000000 0.00000000 52 0.00000000 0.00000000 0.03442929 3.53910706 -3.48529199 53 0.00610709 0.00112533 0.00000000 0.00000000 0.00000000 54 0.00000000 0.00000000 -0.02804619 3.52712966 -3.49392433 55 0.00000000 0.00000000 -0.03978840 3.25755430 -3.30199157 56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 57 -0.00093291 0.00506285 0.00000000 0.00000000 0.00000000 58 0.00000000 0.00000000 -0.03978840 3.25755430 -3.30199157 59 -0.00506285 -0.00093291 0.00000000 0.00000000 0.00000000 60 0.00000000 0.00000000 0.01427761 3.27181271 -3.29398901 61 0.19643719 -1.06605023 0.00000000 0.00000000 0.00000000 62 0.47675216 0.08784938 0.00000000 0.00000000 0.00000000 63 0.00000000 0.00000000 -1.23847042 -0.04568477 -0.00333173 64 0.08784938 -0.47675216 0.00000000 0.00000000 0.00000000 65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 66 0.08808114 -0.47800987 0.00000000 0.00000000 0.00000000 67 1.06605023 0.19643719 0.00000000 0.00000000 0.00000000 68 0.00000000 0.00000000 -1.23847042 -0.04568477 -0.00333173 69 0.47800987 0.08808114 0.00000000 0.00000000 0.00000000 70 0.00000000 0.00000000 -2.78276088 -0.10975374 -0.01459630 --------------------------------------- UHF spin-up orbital energies --------------------------------------- 1 1 -0.49991945 2 0.04759671 3 0.25228924 4 0.35713406 5 0.43380020 6 0.47495790 7 0.47495790 8 0.54799975 9 0.54799975 10 0.65210239 11 1.12034327 12 1.22452518 13 1.78815802 14 1.81980906 15 1.81980906 16 1.90004442 17 1.90004442 18 1.96244551 19 2.06808633 20 2.06808633 21 2.06898866 22 2.06898866 23 2.09352619 24 2.11283187 25 2.11283187 26 2.11352813 27 2.11352813 28 2.18446478 29 3.04599051 30 3.14769468 31 4.42455383 32 4.42476568 33 4.42476568 34 4.48669678 35 4.48669678 36 4.59867518 37 6.05490326 38 6.05490326 39 6.05490426 40 6.05490426 41 6.05492687 42 6.05492687 43 6.05588748 44 6.08657934 45 6.08657934 46 6.08658151 47 6.08658151 48 6.08659611 49 6.08659611 50 6.08753088 51 8.12070231 52 8.12070231 53 8.12078285 54 8.12078285 55 8.12583092 56 8.16480961 57 8.16480961 58 8.16493669 59 8.16493669 60 8.17454311 61 9.63211885 62 9.69855668 63 9.69855668 64 9.70345853 65 9.71681171 66 9.74546250 67 9.74546250 68 9.79101528 69 22.20190245 70 22.69479561 --------------------------------------- UHF spin-down orbital energies --------------------------------------- 1 1 -0.49991945 2 0.04759671 3 0.25228924 4 0.35713406 5 0.43380020 6 0.47495790 7 0.47495790 8 0.54799975 9 0.54799975 10 0.65210239 11 1.12034327 12 1.22452518 13 1.78815802 14 1.81980906 15 1.81980906 16 1.90004442 17 1.90004442 18 1.96244551 19 2.06808633 20 2.06808633 21 2.06898866 22 2.06898866 23 2.09352619 24 2.11283187 25 2.11283187 26 2.11352813 27 2.11352813 28 2.18446478 29 3.04599051 30 3.14769468 31 4.42455383 32 4.42476568 33 4.42476568 34 4.48669678 35 4.48669678 36 4.59867518 37 6.05490326 38 6.05490326 39 6.05490426 40 6.05490426 41 6.05492687 42 6.05492687 43 6.05588748 44 6.08657934 45 6.08657934 46 6.08658151 47 6.08658151 48 6.08659611 49 6.08659611 50 6.08753088 51 8.12070231 52 8.12070231 53 8.12078285 54 8.12078285 55 8.12583092 56 8.16480961 57 8.16480961 58 8.16493669 59 8.16493669 60 8.17454311 61 9.63211885 62 9.69855668 63 9.69855668 64 9.70345853 65 9.71681171 66 9.74546250 67 9.74546250 68 9.79101528 69 22.20190245 70 22.69479561 Total CPU time for UHF = 1.448 seconds AO to MO transformation... Please be patient Total CPU time for AO to MO transformation = 15.195 seconds ************************************************ | Configuration Interaction Singles | ************************************************ ------------------------------------------------------------- UCIS calculation: spin-conserved manifold ------------------------------------------------------------- | State | Excitation energy (au) | Excitation energy (eV) | ------------------------------------------------------------- | 1 | 0.370546 | 10.083059 | | 2 | 0.371498 | 10.108969 | | 3 | 0.476580 | 12.968399 | | 4 | 0.479683 | 13.052847 | | 5 | 0.583831 | 15.886845 | | 6 | 0.594056 | 16.165079 | | 7 | 0.594056 | 16.165079 | | 8 | 0.599066 | 16.301407 | | 9 | 0.603329 | 16.417421 | | 10 | 0.603329 | 16.417421 | | 11 | 0.712109 | 19.377483 | | 12 | 0.713079 | 19.403879 | | 13 | 0.879910 | 23.943570 | | 14 | 0.879910 | 23.943570 | | 15 | 0.880281 | 23.953666 | | 16 | 0.880281 | 23.953666 | | 17 | 0.921107 | 25.064601 | | 18 | 0.923824 | 25.138538 | | 19 | 1.222526 | 33.266614 | | 20 | 1.222951 | 33.278204 | ------------------------------------------------------------- --------------------------------------------------------------- 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 0.572169 0.327377 0.081080 3 -0.000000 -0.000000 0.376314 0.141612 0.044993 4 0.000000 0.000000 -0.000000 0.000000 0.000000 5 -0.000000 0.000000 1.153298 1.330095 0.517700 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 -0.973658 -0.916950 0.000000 1.788808 0.719493 10 -0.916950 0.973658 -0.000000 1.788808 0.719493 11 -0.000000 -0.000000 -0.173830 0.030217 0.014345 12 -0.000000 0.000000 -0.000000 0.000000 0.000000 13 0.001835 0.001646 0.000000 0.000006 0.000004 14 -0.001646 0.001835 -0.000000 0.000006 0.000004 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 -0.197179 0.038880 0.023945 19 0.000000 -0.000000 -0.000381 0.000000 0.000000 20 -0.000000 -0.000000 -0.000000 0.000000 0.000000 --------------------------------------------------------------- ------------------------------------------------------------- Excitation n. 1: 10.083059 eV f = 0.0000 = 0.2573 ------------------------------------------------------------- 1A -> 2A = -0.690640 1A -> 3A = -0.123493 1B -> 2B = 0.690640 1B -> 3B = -0.123493 ------------------------------------------------------------- Excitation n. 2: 10.108969 eV f = 0.0811 = 0.2782 ------------------------------------------------------------- 1A -> 2A = -0.692415 1A -> 5A = 0.105993 1B -> 2B = -0.692415 1B -> 5B = 0.105993 ------------------------------------------------------------- Excitation n. 3: 12.968399 eV f = 0.0450 = 0.9678 ------------------------------------------------------------- 1A -> 3A = 0.692479 1B -> 3B = -0.692479 ------------------------------------------------------------- Excitation n. 4: 13.052847 eV f = 0.0000 = 0.9689 ------------------------------------------------------------- 1A -> 2A = -0.115136 1A -> 3A = 0.690497 1B -> 2B = 0.115136 1B -> 3B = 0.690497 ------------------------------------------------------------- Excitation n. 5: 15.886845 eV f = 0.5177 = 0.9275 ------------------------------------------------------------- 1A -> 2A = 0.107819 1A -> 4A = 0.339254 1A -> 5A = 0.567722 1A -> 10A = -0.207596 1B -> 2B = 0.107819 1B -> 4B = 0.339254 1B -> 5B = 0.567722 1B -> 10B = 0.207596 ------------------------------------------------------------- Excitation n. 6: 16.165079 eV f = 0.0000 = 1.0072 ------------------------------------------------------------- 1A -> 6A = 0.669339 1A -> 7A = 0.194784 1B -> 6B = -0.673406 1B -> 7B = 0.180222 1B -> 8B = -0.109607 ------------------------------------------------------------- Excitation n. 7: 16.165079 eV f = 0.0000 = 1.0072 ------------------------------------------------------------- 1A -> 6A = -0.194784 1A -> 7A = 0.669339 1B -> 6B = 0.180222 1B -> 7B = 0.673406 1B -> 9B = -0.109607 ------------------------------------------------------------- Excitation n. 8: 16.301407 eV f = 0.0000 = 0.8805 ------------------------------------------------------------- 1A -> 4A = -0.358786 1A -> 5A = -0.561989 1A -> 10A = 0.209442 1B -> 4B = 0.358786 1B -> 5B = 0.561989 1B -> 10B = 0.209442 ------------------------------------------------------------- Excitation n. 9: 16.417421 eV f = 0.7195 = 0.9946 ------------------------------------------------------------- 1A -> 6A = -0.591465 1A -> 7A = -0.365776 1A -> 9A = -0.100849 1B -> 6B = -0.599258 1B -> 7B = 0.352863 1B -> 8B = -0.107157 ------------------------------------------------------------- Excitation n. 10: 16.417421 eV f = 0.7195 = 0.9946 ------------------------------------------------------------- 1A -> 6A = 0.365776 1A -> 7A = -0.591465 1A -> 8A = -0.100849 1B -> 6B = 0.352863 1B -> 7B = 0.599258 1B -> 9B = -0.107157 ------------------------------------------------------------- Excitation n. 11: 19.377483 eV f = 0.0143 = 0.8852 ------------------------------------------------------------- 1A -> 4A = 0.616411 1A -> 5A = -0.339413 1B -> 4B = 0.616411 1B -> 5B = -0.339413 ------------------------------------------------------------- Excitation n. 12: 19.403879 eV f = 0.0000 = 0.8836 ------------------------------------------------------------- 1A -> 4A = -0.605235 1A -> 5A = 0.358467 1B -> 4B = 0.605235 1B -> 5B = -0.358467 ------------------------------------------------------------- Excitation n. 13: 23.943570 eV f = 0.0000 = 1.0053 ------------------------------------------------------------- 1A -> 6A = 0.103222 1A -> 8A = 0.383145 1A -> 9A = -0.581294 1B -> 6B = 0.104658 1B -> 8B = -0.599217 1B -> 9B = -0.354459 ------------------------------------------------------------- Excitation n. 14: 23.943570 eV f = 0.0000 = 1.0053 ------------------------------------------------------------- 1A -> 7A = -0.103222 1A -> 8A = 0.581294 1A -> 9A = 0.383145 1B -> 7B = 0.104658 1B -> 8B = -0.354459 1B -> 9B = 0.599217 ------------------------------------------------------------- Excitation n. 15: 23.953666 eV f = 0.0000 = 0.9929 ------------------------------------------------------------- 1A -> 6A = -0.109344 1A -> 8A = -0.545879 1A -> 9A = 0.434851 1B -> 6B = 0.109956 1B -> 8B = -0.681270 1B -> 9B = -0.151492 ------------------------------------------------------------- Excitation n. 16: 23.953666 eV f = 0.0000 = 0.9929 ------------------------------------------------------------- 1A -> 7A = 0.109344 1A -> 8A = -0.434851 1A -> 9A = -0.545879 1B -> 7B = 0.109956 1B -> 8B = -0.151492 1B -> 9B = 0.681270 ------------------------------------------------------------- Excitation n. 17: 25.064601 eV f = 0.0000 = 1.0293 ------------------------------------------------------------- 1A -> 5A = 0.204717 1A -> 10A = 0.671180 1B -> 5B = -0.204717 1B -> 10B = 0.671180 ------------------------------------------------------------- Excitation n. 18: 25.138538 eV f = 0.0239 = 0.9549 ------------------------------------------------------------- 1A -> 5A = 0.202288 1A -> 10A = 0.672168 1B -> 5B = 0.202288 1B -> 10B = -0.672168 ------------------------------------------------------------- Excitation n. 19: 33.266614 eV f = 0.0000 = 1.0075 ------------------------------------------------------------- 1A -> 11A = 0.695129 1A -> 12A = -0.108067 1B -> 11B = -0.695129 1B -> 12B = 0.108067 ------------------------------------------------------------- Excitation n. 20: 33.278204 eV f = 0.0000 = 0.9933 ------------------------------------------------------------- 1A -> 11A = -0.694352 1A -> 12A = 0.112917 1B -> 11B = -0.694352 1B -> 12B = 0.112917 Thomas-Reiche-Kuhn sum rule = 2.121057 Total CPU time for CIS = 0.006 seconds Total CPU time for QuAcK = 17.651 seconds