206 significant shell pairs computed in 0.000097 seconds 0 Computed Electron repulsion integrals Integrals in parallel in 2.588951 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 7.1809592767 ------------------ Nuclear repulsion energy = 0.1392571607 ------------------ 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 = 0.772 seconds Lowdin orthogonalization ************************************************ * Unrestricted Hartree-Fock calculation * ************************************************ ---------------------------------------------------------- | # | E(UHF) | Ex(UHF) | Conv | ---------------------------------------------------------- | 1 | -0.7794116210 | -0.3872743946 | 1.000000 | | 2 | -0.8695201581 | -0.4202437450 | 0.097276 | | 3 | -0.9725385290 | -0.5452559112 | 0.061939 | | 4 | -0.9967836277 | -0.5974989795 | 0.018498 | | 5 | -0.9995368613 | -0.6145009822 | 0.006722 | | 6 | -0.9998545623 | -0.6208446665 | 0.002713 | | 7 | -0.9998958720 | -0.6233272699 | 0.001085 | | 8 | -0.9999017272 | -0.6243078870 | 0.000432 | | 9 | -0.9999025968 | -0.6246954563 | 0.000171 | | 10 | -0.9999027289 | -0.6248484884 | 0.000068 | | 11 | -0.9999027491 | -0.6249088514 | 0.000027 | | 12 | -0.9999027523 | -0.6249326420 | 0.000011 | | 13 | -0.9999027527 | -0.6249420128 | 0.000004 | | 14 | -0.9999027528 | -0.6249457022 | 0.000002 | | 15 | -0.9999027528 | -0.6249471544 | 0.000001 | | 16 | -0.9999027528 | -0.6249477258 | 0.000000 | | 17 | -0.9999027528 | -0.6249479506 | 0.000000 | | 18 | -0.9999027528 | -0.6249480391 | 0.000000 | ---------------------------------------------------------- ------------------------------------------------- Summary ------------------------------------------------- One-electron energy: -1.2784416783 au One-electron a energy: -0.6392208392 au One-electron b energy: -0.6392208392 au Kinetic energy: 0.9997525517 au Kinetic a energy: 0.4998762758 au Kinetic b energy: 0.4998762758 au Potential energy: -2.2781942300 au Potential a energy: -1.1390971150 au Potential b energy: -1.1390971150 au ------------------------------------------------- Two-electron energy: 0.1392817648 au Two-electron aa energy: 0.0000000000 au Two-electron ab energy: 0.1392817648 au Two-electron bb energy: 0.0000000000 au Hartree energy: 0.7642298039 au Hartree aa energy: 0.3124740195 au Hartree ab energy: 0.1392817648 au Hartree bb energy: 0.3124740195 au Exchange energy: -0.6249480391 au Exchange a energy: -0.3124740195 au Exchange b energy: -0.3124740195 au ------------------------------------------------- Electronic energy: -1.1391599135 au Nuclear repulsion: 0.1392571607 au UHF energy: -0.9999027528 au ------------------------------------------------- UHF HOMO a energy: -13.604035 eV UHF LUMO a energy: 1.241483 eV UHF HOMOa-LUMOa gap: 14.845518 eV ------------------------------------------------- UHF HOMO b energy: -13.604035 eV UHF LUMO b energy: 1.241483 eV UHF HOMOb-LUMOb gap : 14.845518 eV ------------------------------------------------- S (exact) : 1.000000 S : 2.235644 (exact) : 0.000000 : 0.999526 ------------------------------------------------- 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 0.00331739 -0.72280580 0.11938348 0.02492276 0.00000000 2 -0.00014883 -0.02108669 -0.02564689 -0.35187623 0.00000000 3 -0.00261531 0.78275723 0.16264420 2.90866570 0.00000000 4 0.00076153 -0.87212565 -0.01515904 -1.77097319 0.00000000 5 0.00000000 0.00000000 0.00000000 0.00000000 0.03039176 6 0.00000000 0.00000000 0.00000000 0.00000000 -0.01222257 7 -0.00017232 -0.00113299 -0.07731517 0.00792769 0.00000000 8 0.00000000 0.00000000 0.00000000 0.00000000 -0.11066268 9 0.00000000 0.00000000 0.00000000 0.00000000 0.04450492 10 0.00075418 0.00410874 0.28117141 -0.02885986 0.00000000 11 0.00000000 0.00000000 0.00000000 0.00000000 0.05268444 12 0.00000000 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57 -0.00001261 -0.00000116 0.00000000 0.00000000 0.00000000 58 0.00000000 0.00000000 0.17703596 2.99709780 -3.53361979 59 -0.00000116 0.00001261 0.00000000 0.00000000 0.00000000 60 0.00000000 0.00000000 0.18358635 2.98202475 -3.54939439 61 5.04085588 0.46414520 0.00000000 0.00000000 0.00000000 62 0.20757204 -2.25433928 0.00000000 0.00000000 0.00000000 63 0.00000000 0.00000000 -2.04133484 0.04745860 0.06788350 64 2.25433928 0.20757204 0.00000000 0.00000000 0.00000000 65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 66 2.25434112 0.20757221 0.00000000 0.00000000 0.00000000 67 0.46414520 -5.04085588 0.00000000 0.00000000 0.00000000 68 0.00000000 0.00000000 -2.04133484 0.04745860 0.06788350 69 0.20757221 -2.25434112 0.00000000 0.00000000 0.00000000 70 0.00000000 0.00000000 -4.56565505 0.10866474 0.15442517 --------------------------------------- UHF spin-up orbital energies --------------------------------------- 1 1 -0.49993907 2 0.04562365 3 0.24285994 4 0.35108630 5 0.47827407 6 0.47827407 7 0.48327532 8 0.54475389 9 0.54475389 10 0.56674954 11 1.12741168 12 1.22143510 13 1.81558007 14 1.82535763 15 1.82535763 16 1.89462257 17 1.89462257 18 1.92760013 19 2.06814562 20 2.06814562 21 2.06814921 22 2.06814921 23 2.07062463 24 2.11293158 25 2.11293158 26 2.11293163 27 2.11293163 28 2.11504583 29 3.05822117 30 3.13379301 31 4.41457215 32 4.43050752 33 4.43050752 34 4.47929186 35 4.47929186 36 4.51856364 37 6.05501428 38 6.05501428 39 6.05501529 40 6.05501529 41 6.05501571 42 6.05501571 43 6.05508091 44 6.08671910 45 6.08671910 46 6.08672002 47 6.08672002 48 6.08672019 49 6.08672019 50 6.08678400 51 8.12085547 52 8.12085547 53 8.12085654 54 8.12085654 55 8.12181708 56 8.16500045 57 8.16500045 58 8.16500109 59 8.16500109 60 8.16594368 61 9.63888923 62 9.68721562 63 9.70010218 64 9.70010218 65 9.70939965 66 9.74330949 67 9.74330949 68 9.76206097 69 22.39551227 70 22.46992818 --------------------------------------- UHF spin-down orbital energies --------------------------------------- 1 1 -0.49993907 2 0.04562365 3 0.24285994 4 0.35108630 5 0.47827407 6 0.47827407 7 0.48327532 8 0.54475389 9 0.54475389 10 0.56674954 11 1.12741168 12 1.22143510 13 1.81558007 14 1.82535763 15 1.82535763 16 1.89462257 17 1.89462257 18 1.92760013 19 2.06814562 20 2.06814562 21 2.06814921 22 2.06814921 23 2.07062463 24 2.11293158 25 2.11293158 26 2.11293163 27 2.11293163 28 2.11504583 29 3.05822117 30 3.13379301 31 4.41457215 32 4.43050752 33 4.43050752 34 4.47929186 35 4.47929186 36 4.51856364 37 6.05501428 38 6.05501428 39 6.05501529 40 6.05501529 41 6.05501571 42 6.05501571 43 6.05508091 44 6.08671910 45 6.08671910 46 6.08672002 47 6.08672002 48 6.08672019 49 6.08672019 50 6.08678400 51 8.12085547 52 8.12085547 53 8.12085654 54 8.12085654 55 8.12181708 56 8.16500045 57 8.16500045 58 8.16500109 59 8.16500109 60 8.16594368 61 9.63888923 62 9.68721562 63 9.70010218 64 9.70010218 65 9.70939965 66 9.74330949 67 9.74330949 68 9.76206097 69 22.39551227 70 22.46992818 Total CPU time for UHF = 1.431 seconds AO to MO transformation... Please be patient Total CPU time for AO to MO transformation = 14.509 seconds ************************************************ | Configuration Interaction Singles | ************************************************ ------------------------------------------------------------- UCIS calculation: spin-conserved manifold ------------------------------------------------------------- | State | Excitation energy (au) | Excitation energy (eV) | ------------------------------------------------------------- | 1 | 0.398484 | 10.843312 | | 2 | 0.398668 | 10.848299 | | 3 | 0.473588 | 12.886984 | | 4 | 0.474361 | 12.908023 | | 5 | 0.587845 | 15.996073 | | 6 | 0.596738 | 16.238072 | | 7 | 0.596906 | 16.242639 | | 8 | 0.596906 | 16.242639 | | 9 | 0.601744 | 16.374287 | | 10 | 0.601744 | 16.374287 | | 11 | 0.737860 | 20.078184 | | 12 | 0.738135 | 20.085675 | | 13 | 0.906104 | 24.656344 | | 14 | 0.906420 | 24.664949 | | 15 | 0.908415 | 24.719244 | | 16 | 0.908415 | 24.719244 | | 17 | 0.908429 | 24.719600 | | 18 | 0.908429 | 24.719600 | | 19 | 1.228542 | 33.430317 | | 20 | 1.228550 | 33.430556 | ------------------------------------------------------------- --------------------------------------------------------------- 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 0.333692 0.111350 0.029595 3 -0.000000 -0.000000 0.165866 0.027511 0.008686 4 -0.000000 -0.000000 -0.000000 0.000000 0.000000 5 0.000000 0.000000 -1.271750 1.617347 0.633833 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 -0.934491 0.955072 -0.000000 1.785434 0.716250 10 0.955072 0.934491 0.000000 1.785434 0.716250 11 0.000000 -0.000000 -0.257082 0.066091 0.032511 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 0.012002 0.000144 0.000087 15 0.013973 -0.000648 -0.000000 0.000196 0.000119 16 0.000648 0.013973 -0.000000 0.000196 0.000119 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 -0.010747 0.000115 0.000095 --------------------------------------------------------------- ------------------------------------------------------------- Excitation n. 1: 10.843312 eV f = 0.0000 = 0.3123 ------------------------------------------------------------- 1A -> 2A = 0.683486 1A -> 3A = 0.173491 1B -> 2B = 0.683486 1B -> 3B = -0.173491 ------------------------------------------------------------- Excitation n. 2: 10.848299 eV f = 0.0296 = 0.3222 ------------------------------------------------------------- 1A -> 2A = 0.685127 1A -> 3A = 0.163882 1B -> 2B = -0.685127 1B -> 3B = 0.163882 ------------------------------------------------------------- Excitation n. 3: 12.886984 eV f = 0.0087 = 0.9090 ------------------------------------------------------------- 1A -> 2A = 0.159732 1A -> 3A = -0.681247 1B -> 2B = -0.159732 1B -> 3B = -0.681247 ------------------------------------------------------------- Excitation n. 4: 12.908023 eV f = 0.0000 = 0.9079 ------------------------------------------------------------- 1A -> 2A = 0.170719 1A -> 3A = -0.679074 1B -> 2B = 0.170719 1B -> 3B = 0.679074 ------------------------------------------------------------- Excitation n. 5: 15.996073 eV f = 0.6338 = 0.9413 ------------------------------------------------------------- 1A -> 4A = -0.384655 1A -> 7A = 0.557561 1A -> 10A = -0.183447 1B -> 4B = -0.384655 1B -> 7B = -0.557561 1B -> 10B = -0.183447 ------------------------------------------------------------- Excitation n. 6: 16.238072 eV f = 0.0000 = 0.9417 ------------------------------------------------------------- 1A -> 4A = -0.392045 1A -> 7A = 0.553318 1A -> 10A = -0.185316 1B -> 4B = 0.392045 1B -> 7B = 0.553318 1B -> 10B = 0.185316 ------------------------------------------------------------- Excitation n. 7: 16.242639 eV f = 0.0000 = 1.0004 ------------------------------------------------------------- 1A -> 5A = -0.676988 1A -> 6A = 0.200035 1B -> 5B = -0.445085 1B -> 6B = -0.547929 ------------------------------------------------------------- Excitation n. 8: 16.242639 eV f = 0.0000 = 1.0004 ------------------------------------------------------------- 1A -> 5A = -0.200035 1A -> 6A = -0.676988 1B -> 5B = 0.547929 1B -> 6B = -0.445085 ------------------------------------------------------------- Excitation n. 9: 16.374287 eV f = 0.7162 = 0.9998 ------------------------------------------------------------- 1A -> 5A = -0.646239 1A -> 6A = 0.283890 1B -> 5B = 0.510656 1B -> 6B = 0.487286 ------------------------------------------------------------- Excitation n. 10: 16.374287 eV f = 0.7162 = 0.9998 ------------------------------------------------------------- 1A -> 5A = 0.283890 1A -> 6A = 0.646239 1B -> 5B = 0.487286 1B -> 6B = -0.510656 ------------------------------------------------------------- Excitation n. 11: 20.078184 eV f = 0.0325 = 0.8476 ------------------------------------------------------------- 1A -> 4A = 0.589973 1A -> 7A = 0.372832 1A -> 10A = -0.103405 1B -> 4B = 0.589973 1B -> 7B = -0.372832 1B -> 10B = -0.103405 ------------------------------------------------------------- Excitation n. 12: 20.085675 eV f = 0.0000 = 0.8516 ------------------------------------------------------------- 1A -> 4A = -0.585222 1A -> 7A = -0.378864 1A -> 10A = 0.107712 1B -> 4B = 0.585222 1B -> 7B = -0.378864 1B -> 10B = -0.107712 ------------------------------------------------------------- Excitation n. 13: 24.656344 eV f = 0.0000 = 1.0003 ------------------------------------------------------------- 1A -> 7A = 0.211437 1A -> 10A = 0.670949 1B -> 7B = 0.211437 1B -> 10B = -0.670949 ------------------------------------------------------------- Excitation n. 14: 24.664949 eV f = 0.0001 = 0.9930 ------------------------------------------------------------- 1A -> 7A = 0.207262 1A -> 10A = 0.672199 1B -> 7B = -0.207262 1B -> 10B = 0.672199 ------------------------------------------------------------- Excitation n. 15: 24.719244 eV f = 0.0001 = 1.0002 ------------------------------------------------------------- 1A -> 8A = 0.350416 1A -> 9A = -0.613765 1B -> 8B = -0.699107 1B -> 9B = 0.103679 ------------------------------------------------------------- Excitation n. 16: 24.719244 eV f = 0.0001 = 1.0002 ------------------------------------------------------------- 1A -> 8A = -0.613765 1A -> 9A = -0.350416 1B -> 8B = -0.103679 1B -> 9B = -0.699107 ------------------------------------------------------------- Excitation n. 17: 24.719600 eV f = 0.0000 = 0.9996 ------------------------------------------------------------- 1A -> 8A = 0.394883 1A -> 9A = -0.586244 1B -> 8B = 0.689607 1B -> 9B = -0.155104 ------------------------------------------------------------- Excitation n. 18: 24.719600 eV f = 0.0000 = 0.9996 ------------------------------------------------------------- 1A -> 8A = 0.586244 1A -> 9A = 0.394883 1B -> 8B = -0.155104 1B -> 9B = -0.689607 ------------------------------------------------------------- Excitation n. 19: 33.430317 eV f = 0.0000 = 1.0001 ------------------------------------------------------------- 1A -> 11A = -0.702035 1B -> 11B = -0.702035 ------------------------------------------------------------- Excitation n. 20: 33.430556 eV f = 0.0001 = 0.9999 ------------------------------------------------------------- 1A -> 11A = -0.702027 1B -> 11B = 0.702027 Thomas-Reiche-Kuhn sum rule = 2.137542 Total CPU time for CIS = 0.006 seconds Total CPU time for QuAcK = 16.720 seconds