********************************************************************** MRCC program system ********************************************************************** Written by Mihaly Kallay, Zoltan Rolik, Jozsef Csontos, Istvan Ladjanszki, Lorant Szegedy, Bence Ladoczki, and Gyula Samu Department of Physical Chemistry and Materials Science Budapest University of Technology and Economics Budapest P.O.Box 91, H-1521 Hungary www.mrcc.hu ************************ 2020-07-15 13:15:30 ************************* Executing minp... Reading input from MINP... Input file: iface=dirac calc=CCSD mem=7500MB symm=1 nsing=2 ntrip=9 refdet=vector 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Checking keyword combinations... Keywords: active=none agrid=LD0006-LD0302 basis= basopt=off bpcompo=0.985 bpcompv=0.98 calc=ccsd ccprog=mrcc cctol=6 charge=0 cialg=disk ciguess=off cmpgrp=auto core=frozen dboc=off dendec=cholesky dens=0 dfalg=invsqrt dfbasis_cor=none dfbasis_scf=none dfintran=ovirt dft=off diag=david domrad=10.d0 drpaalg=fit ecp=auto edisp=off epert=none eps=0.975 excrad=1e30 excrad_fin=1e30 freq=0.0 gauss=spher geom=zmat gopt=off ghost=none gtol=7 hamilton=dc iface=dirac intalg=auto itol=10 lcorthr=loose lmp2dens=on lnoepso=3e-5 lnoepsv=1e-6 localcc=off maxact=off maxex=0 bfbasis=none mem=7500mb molden=on mult= nacto=0 nactv=0 naf_cor=off naf_scf=off nafalg=albe nchol=auto nstate=0 nsing=2 ntrip=9 occ= optalg= optmaxit=50 opttol=1e-6 orblocc=off orbloco=off orblocv=off osveps=1e-3 ovirt=off ovosnorb=80.0 popul=off qmmm=off refdet=vector rest=0 rgrid=gc rohftype=standard scspe=1.d0 scsps=1.2d0 scspt=0.33333333333333 scfalg=auto scfdamp=off scfdiis=on scfdiis_end=50 scfdiis_start=1 scfdiis_step=1 scfdtol=10 scfext=10 scfiguess=sad scflshift=off scfmaxit=50 scftype= scftol=6 spairtol=1e-4 steptol=1e-4 symm=1 talg=occ test=off tprint=off uncontract=off unit=angs verbosity=2 wpairtol=0.100000000E-05 ************************ 2020-07-15 13:15:30 ************************* Executing goldstone... Generation of CC equations in terms of H and T... Generation of antisymmetrized Goldstone diagrams... Number of diagrams in T^1 equations: 14 Number of diagrams in T^2 equations: 31 Translation of diagrams to factorized equations... Optimizing intermediate calculation... Optimizing right-hand EOMCC calculation... Number of floating-point operations per iteration step: 3.1910E+07 Probable CPU time per iteration step (hours): 0.00 Required memory (Mbytes): 1694.9 Number of intermediates: 84 Number of intermediates to be stored: 36 Length of intermediate file (Mbytes): 59.2 ************************ 2020-07-15 13:15:31 ************************* Executing xmrcc... ********************************************************************** CC( 2 ) calculation Allocation of1694.9 Mbytes of memory... Number of spinorbitals: 124 Number of alpha electrons: 4 Number of beta electrons: 0 z-component of spin: 2.0 Spatial symmetry: 1 Convergence criterion: 1.0E-06 Construction of occupation graphs... Number of 0 -fold excitations: 1 Number of 1 -fold excitations: 116 Number of 2 -fold excitations: 4988 Total number of configurations: 5105 Calculation of coupling coefficients... Length of intermediate file (Mbytes): 15.7 ====================================================================== ====================================================================== ====================================================================== ====================================================================== ====================================================================== ====================================================================== ====================================================================== ====================================================================== ====================================================================== ====================================================================== ====================================================================== Memory requirements /Mbyte/: Minimal Optimal Real*8: 22.6764 112.8562 Integer: 0.4594 Total: 23.1358 113.3156 ************************ 2020-07-15 13:15:31 ************************* Executing mrcc... ********************************************************************** LR-CCSD calculation OpenMP parallel version is running. Number of CPUs: 1 Allocation of 112.9 Mbytes of memory... Number of spinors: 62 Number of electrons: 4 z-component of spin: 2.0 Spatial symmetry: 1 Convergence criterion: 1.0E-06 Construction of occupation graphs... Number of 0-fold excitations: 1 Number of 1-fold excitations: 116 Number of 2-fold excitations: 4988 Total number of determinants: 5105 Calculation of coupling coefficients... Initial cluster amplitudes are generated. Length of intermediate file (Mbytes): 15.7 Reading integral list from files MRCONEE and MDCINT... Sorting integrals... Energy of reference determinant [au]: -14.575264356246 Calculation of diagonal elements of Hamiltonian... Calculation of MP denominators... Starting CC iteration... ====================================================================== Norm of residual vector: 0.62983409 CPU time [min]: 0.015 Wall time [min]: 0.017 Iteration 1 CC energy: -14.62324237 Energy decrease: 0.04797801 ====================================================================== Norm of residual vector: 0.08731815 CPU time [min]: 0.024 Wall time [min]: 0.026 Iteration 2 CC energy: -14.63804934 Energy decrease: 0.01480697 ====================================================================== Norm of residual vector: 0.03162360 CPU time [min]: 0.031 Wall time [min]: 0.033 Iteration 3 CC energy: -14.64223187 Energy decrease: 0.00418253 ====================================================================== Norm of residual vector: 0.00514934 CPU time [min]: 0.037 Wall time [min]: 0.039 Iteration 4 CC energy: -14.64274890 Energy decrease: 0.00051703 ====================================================================== Norm of residual vector: 0.00078225 CPU time [min]: 0.043 Wall time [min]: 0.045 Iteration 5 CC energy: -14.64271340 Energy decrease: 0.00003550 ====================================================================== Norm of residual vector: 0.00017977 CPU time [min]: 0.049 Wall time [min]: 0.051 Iteration 6 CC energy: -14.64271707 Energy decrease: 0.00000367 ====================================================================== Norm of residual vector: 0.00004530 CPU time [min]: 0.055 Wall time [min]: 0.057 Iteration 7 CC energy: -14.64271553 Energy decrease: 0.00000154 ====================================================================== Norm of residual vector: 0.00001261 CPU time [min]: 0.061 Wall time [min]: 0.063 Iteration 8 CC energy: -14.64271519 Energy decrease: 0.00000034 ====================================================================== Norm of residual vector: 0.00000310 CPU time [min]: 0.067 Wall time [min]: 0.069 Iteration 9 CC energy: -14.64271541 Energy decrease: 0.00000021 ====================================================================== Norm of residual vector: 0.00000047 CPU time [min]: 0.073 Wall time [min]: 0.075 Iteration 10 CC energy: -14.64271540 Energy decrease: 0.00000001 ====================================================================== Iteration has converged in 10 steps. Final results: Total CCSD energy [au]: -14.642715400668 Spin multiplicity: 2 Starting right-hand LR-CC iteration for root 2 ... ====================================================================== Norm of residual vector: 0.17550465 Convergence: 1.00000000 CPU time [min]: 0.076 Wall time [min]: 0.079 Iteration 1 CI energy: -14.46858901 Energy decrease: 0.17412639 ====================================================================== Norm of residual vector: 0.13759617 Convergence: 0.49517462 CPU time [min]: 0.080 Wall time [min]: 0.083 Iteration 2 CI energy: -14.51332787 Energy decrease: 0.04473886 ====================================================================== Norm of residual vector: 0.13353505 Convergence: 0.20490932 CPU time [min]: 0.084 Wall time [min]: 0.087 Iteration 3 CI energy: -14.51535206 Energy decrease: 0.00202419 ====================================================================== Norm of residual vector: 0.10931349 Convergence: 0.32399307 CPU time [min]: 0.088 Wall time [min]: 0.090 Iteration 4 CI energy: -14.53097123 Energy decrease: 0.01561917 ====================================================================== Norm of residual vector: 0.05162989 Convergence: 0.19228536 CPU time [min]: 0.092 Wall time [min]: 0.094 Iteration 5 CI energy: -14.54015009 Energy decrease: 0.00917885 ====================================================================== Norm of residual vector: 0.02007844 Convergence: 0.07800080 CPU time [min]: 0.096 Wall time [min]: 0.098 Iteration 6 CI energy: -14.54181346 Energy decrease: 0.00166337 ====================================================================== Norm of residual vector: 0.00349162 Convergence: 0.01511192 CPU time [min]: 0.099 Wall time [min]: 0.102 Iteration 7 CI energy: -14.54204467 Energy decrease: 0.00023121 ====================================================================== Norm of residual vector: 0.00127033 Convergence: 0.00548509 CPU time [min]: 0.103 Wall time [min]: 0.105 Iteration 8 CI energy: -14.54205830 Energy decrease: 0.00001363 ====================================================================== Norm of residual vector: 0.00043087 Convergence: 0.00123670 CPU time [min]: 0.107 Wall time [min]: 0.109 Iteration 9 CI energy: -14.54206035 Energy decrease: 0.00000206 ====================================================================== Norm of residual vector: 0.00016112 Convergence: 0.00042785 CPU time [min]: 0.111 Wall time [min]: 0.113 Iteration 10 CI energy: -14.54206070 Energy decrease: 0.00000034 ====================================================================== Norm of residual vector: 0.00004046 Convergence: 0.00016326 CPU time [min]: 0.114 Wall time [min]: 0.117 Iteration 11 CI energy: -14.54206083 Energy decrease: 0.00000013 ====================================================================== Norm of residual vector: 0.00001358 Convergence: 0.00004828 CPU time [min]: 0.118 Wall time [min]: 0.121 Iteration 12 CI energy: -14.54206084 Energy decrease: 0.00000001 ====================================================================== Norm of residual vector: 0.00003462 Convergence: 0.00010311 CPU time [min]: 0.122 Wall time [min]: 0.124 Iteration 13 CI energy: -14.54206082 Energy decrease: 0.00000002 ====================================================================== Norm of residual vector: 0.00012968 Convergence: 0.00050862 CPU time [min]: 0.126 Wall time [min]: 0.128 Iteration 14 CI energy: -14.54206039 Energy decrease: 0.00000044 ====================================================================== Norm of residual vector: 0.00069441 Convergence: 0.00210925 CPU time [min]: 0.130 Wall time [min]: 0.132 Iteration 15 CI energy: -14.54205774 Energy decrease: 0.00000265 ====================================================================== Complex root in matrix diagonalization. Desired root is complex. Imaginary part: 5.056603930350440E-006 Norm of residual vector: 0.00094893 Convergence: 0.00319862 CPU time [min]: 0.134 Wall time [min]: 0.136 Iteration 16 CI energy: -14.54206566 Energy decrease: 0.00000792 ====================================================================== Norm of residual vector: 0.00022115 Convergence: 0.00074509 CPU time [min]: 0.137 Wall time [min]: 0.140 Iteration 17 CI energy: -14.54206138 Energy decrease: 0.00000427 ====================================================================== Norm of residual vector: 0.00008991 Convergence: 0.00029601 CPU time [min]: 0.141 Wall time [min]: 0.144 Iteration 18 CI energy: -14.54206047 Energy decrease: 0.00000092 ====================================================================== Norm of residual vector: 0.00003445 Convergence: 0.00010453 CPU time [min]: 0.145 Wall time [min]: 0.148 Iteration 19 CI energy: -14.54206005 Energy decrease: 0.00000042 ====================================================================== Norm of residual vector: 0.00000595 Convergence: 0.00001961 CPU time [min]: 0.149 Wall time [min]: 0.152 Iteration 20 CI energy: -14.54206005 Energy decrease: 0.00000001 ====================================================================== Norm of residual vector: 0.0000E+00 Convergence: 3.3370E-06 CPU time [min]: 0.153 Wall time [min]: 0.156 Iteration 21 CI energy: -14.54206005 Energy decrease: 4.2485E-09 ====================================================================== Iteration has converged in 21 steps. Final results: Total LR-CCSD energy [au]: -14.542060047088 Excitation energy [eV]: 2.7390 Excitation energy [cm^-1]: 22091.30 Absorption wavelength [nm]: 452.67 Spin multiplicity: 2 Starting right-hand LR-CC iteration for root 3 ... ====================================================================== Norm of residual vector: 0.17550465 Convergence: 1.00000000 CPU time [min]: 0.157 Wall time [min]: 0.159 Iteration 1 CI energy: -14.46858901 Energy decrease: 0.17412639 ====================================================================== Norm of residual vector: 0.13759617 Convergence: 0.49517462 CPU time [min]: 0.161 Wall time [min]: 0.163 Iteration 2 CI energy: -14.51332787 Energy decrease: 0.04473886 ====================================================================== Norm of residual vector: 0.13353505 Convergence: 0.20490932 CPU time [min]: 0.164 Wall time [min]: 0.167 Iteration 3 CI energy: -14.51535206 Energy decrease: 0.00202419 ====================================================================== Norm of residual vector: 0.10931349 Convergence: 0.32399307 CPU time [min]: 0.168 Wall time [min]: 0.171 Iteration 4 CI energy: -14.53097123 Energy decrease: 0.01561917 ====================================================================== Norm of residual vector: 0.05162989 Convergence: 0.19228536 CPU time [min]: 0.172 Wall time [min]: 0.174 Iteration 5 CI energy: -14.54015009 Energy decrease: 0.00917885 ====================================================================== Norm of residual vector: 0.02007844 Convergence: 0.07800080 CPU time [min]: 0.176 Wall time [min]: 0.178 Iteration 6 CI energy: -14.54181346 Energy decrease: 0.00166337 ====================================================================== Norm of residual vector: 0.00349162 Convergence: 0.01511192 CPU time [min]: 0.179 Wall time [min]: 0.182 Iteration 7 CI energy: -14.54204467 Energy decrease: 0.00023121 ====================================================================== Norm of residual vector: 0.00127033 Convergence: 0.00548509 CPU time [min]: 0.183 Wall time [min]: 0.186 Iteration 8 CI energy: -14.54205830 Energy decrease: 0.00001363 ====================================================================== Norm of residual vector: 0.00043087 Convergence: 0.00123670 CPU time [min]: 0.187 Wall time [min]: 0.189 Iteration 9 CI energy: -14.54206035 Energy decrease: 0.00000206 ====================================================================== Norm of residual vector: 0.00016112 Convergence: 0.00042785 CPU time [min]: 0.191 Wall time [min]: 0.193 Iteration 10 CI energy: -14.54206070 Energy decrease: 0.00000034 ====================================================================== Norm of residual vector: 0.00004046 Convergence: 0.00016326 CPU time [min]: 0.194 Wall time [min]: 0.197 Iteration 11 CI energy: -14.54206083 Energy decrease: 0.00000013 ====================================================================== Norm of residual vector: 0.00001358 Convergence: 0.00004828 CPU time [min]: 0.198 Wall time [min]: 0.201 Iteration 12 CI energy: -14.54206084 Energy decrease: 0.00000001 ====================================================================== Norm of residual vector: 0.00003462 Convergence: 0.00010311 CPU time [min]: 0.202 Wall time [min]: 0.205 Iteration 13 CI energy: -14.54206082 Energy decrease: 0.00000002 ====================================================================== Norm of residual vector: 0.00012968 Convergence: 0.00050862 CPU time [min]: 0.206 Wall time [min]: 0.209 Iteration 14 CI energy: -14.54206039 Energy decrease: 0.00000044 ====================================================================== Norm of residual vector: 0.00069441 Convergence: 0.00210925 CPU time [min]: 0.210 Wall time [min]: 0.212 Iteration 15 CI energy: -14.54205774 Energy decrease: 0.00000265 ====================================================================== Complex root in matrix diagonalization. Desired root is complex. Imaginary part: 5.056603981919046E-006 Norm of residual vector: 0.00094893 Convergence: 0.00319862 CPU time [min]: 0.214 Wall time [min]: 0.216 Iteration 16 CI energy: -14.54206566 Energy decrease: 0.00000792 ====================================================================== Norm of residual vector: 0.00022115 Convergence: 0.00074509 CPU time [min]: 0.218 Wall time [min]: 0.220 Iteration 17 CI energy: -14.54206138 Energy decrease: 0.00000427 ====================================================================== Norm of residual vector: 0.00008991 Convergence: 0.00029601 CPU time [min]: 0.221 Wall time [min]: 0.224 Iteration 18 CI energy: -14.54206047 Energy decrease: 0.00000092 ====================================================================== Norm of residual vector: 0.00003445 Convergence: 0.00010453 CPU time [min]: 0.225 Wall time [min]: 0.228 Iteration 19 CI energy: -14.54206005 Energy decrease: 0.00000042 ====================================================================== Norm of residual vector: 0.00000595 Convergence: 0.00001961 CPU time [min]: 0.229 Wall time [min]: 0.232 Iteration 20 CI energy: -14.54206005 Energy decrease: 0.00000001 ====================================================================== Norm of residual vector: 0.0000E+00 Convergence: 3.3370E-06 CPU time [min]: 0.233 Wall time [min]: 0.236 Iteration 21 CI energy: -14.54206005 Energy decrease: 4.2485E-09 ====================================================================== Iteration has converged in 21 steps. Final results: Total LR-CCSD energy [au]: -14.542060047088 Excitation energy [eV]: 2.7390 Excitation energy [cm^-1]: 22091.30 Absorption wavelength [nm]: 452.67 Spin multiplicity: 2 Starting right-hand LR-CC iteration for root 4 ... ====================================================================== Norm of residual vector: 0.18219496 Convergence: 1.00000000 CPU time [min]: 0.237 Wall time [min]: 0.239 Iteration 1 CI energy: -14.45616904 Energy decrease: 0.18654636 ====================================================================== Norm of residual vector: 0.15780367 Convergence: 0.47045102 CPU time [min]: 0.240 Wall time [min]: 0.243 Iteration 2 CI energy: -14.48968793 Energy decrease: 0.03351888 ====================================================================== Norm of residual vector: 0.13504288 Convergence: 0.49540354 CPU time [min]: 0.244 Wall time [min]: 0.247 Iteration 3 CI energy: -14.51903928 Energy decrease: 0.02935136 ====================================================================== Norm of residual vector: 0.11615084 Convergence: 0.30190029 CPU time [min]: 0.248 Wall time [min]: 0.250 Iteration 4 CI energy: -14.52710873 Energy decrease: 0.00806945 ====================================================================== Norm of residual vector: 0.06352801 Convergence: 0.23607178 CPU time [min]: 0.252 Wall time [min]: 0.254 Iteration 5 CI energy: -14.53864160 Energy decrease: 0.01153287 ====================================================================== Norm of residual vector: 0.02912360 Convergence: 0.11155414 CPU time [min]: 0.255 Wall time [min]: 0.258 Iteration 6 CI energy: -14.54163718 Energy decrease: 0.00299559 ====================================================================== Norm of residual vector: 0.00454798 Convergence: 0.02145167 CPU time [min]: 0.259 Wall time [min]: 0.262 Iteration 7 CI energy: -14.54205080 Energy decrease: 0.00041362 ====================================================================== Norm of residual vector: 0.00188489 Convergence: 0.00747545 CPU time [min]: 0.263 Wall time [min]: 0.265 Iteration 8 CI energy: -14.54207418 Energy decrease: 0.00002338 ====================================================================== Norm of residual vector: 0.00047451 Convergence: 0.00159418 CPU time [min]: 0.267 Wall time [min]: 0.269 Iteration 9 CI energy: -14.54207843 Energy decrease: 0.00000425 ====================================================================== Norm of residual vector: 0.00010237 Convergence: 0.00031208 CPU time [min]: 0.270 Wall time [min]: 0.273 Iteration 10 CI energy: -14.54207916 Energy decrease: 0.00000073 ====================================================================== Norm of residual vector: 0.00002255 Convergence: 0.00008279 CPU time [min]: 0.274 Wall time [min]: 0.277 Iteration 11 CI energy: -14.54207929 Energy decrease: 0.00000013 ====================================================================== Norm of residual vector: 0.00002056 Convergence: 0.00006785 CPU time [min]: 0.278 Wall time [min]: 0.281 Iteration 12 CI energy: -14.54207935 Energy decrease: 0.00000005 ====================================================================== Norm of residual vector: 0.00004116 Convergence: 0.00011971 CPU time [min]: 0.282 Wall time [min]: 0.284 Iteration 13 CI energy: -14.54207938 Energy decrease: 0.00000003 ====================================================================== Norm of residual vector: 0.00012772 Convergence: 0.00034740 CPU time [min]: 0.286 Wall time [min]: 0.288 Iteration 14 CI energy: -14.54207945 Energy decrease: 0.00000007 ====================================================================== Norm of residual vector: 0.00052453 Convergence: 0.00220971 CPU time [min]: 0.289 Wall time [min]: 0.292 Iteration 15 CI energy: -14.54207958 Energy decrease: 0.00000013 ====================================================================== Norm of residual vector: 0.00123089 Convergence: 0.00396095 CPU time [min]: 0.293 Wall time [min]: 0.296 Iteration 16 CI energy: -14.54208039 Energy decrease: 0.00000081 ====================================================================== Norm of residual vector: 0.00072707 Convergence: 0.00238349 CPU time [min]: 0.297 Wall time [min]: 0.300 Iteration 17 CI energy: -14.54208124 Energy decrease: 0.00000085 ====================================================================== Norm of residual vector: 0.00031305 Convergence: 0.00089868 CPU time [min]: 0.301 Wall time [min]: 0.304 Iteration 18 CI energy: -14.54208209 Energy decrease: 0.00000085 ====================================================================== Norm of residual vector: 0.00006802 Convergence: 0.00025633 CPU time [min]: 0.305 Wall time [min]: 0.307 Iteration 19 CI energy: -14.54208286 Energy decrease: 0.00000077 ====================================================================== Norm of residual vector: 0.00001873 Convergence: 0.00006083 CPU time [min]: 0.309 Wall time [min]: 0.311 Iteration 20 CI energy: -14.54208280 Energy decrease: 0.00000006 ====================================================================== Norm of residual vector: 0.00001385 Convergence: 0.00003818 CPU time [min]: 0.313 Wall time [min]: 0.315 Iteration 21 CI energy: -14.54208281 Energy decrease: 0.00000001 ====================================================================== Norm of residual vector: 0.00006401 Convergence: 0.00019405 CPU time [min]: 0.317 Wall time [min]: 0.319 Iteration 22 CI energy: -14.54208282 Energy decrease: 4.0892E-09 ====================================================================== Norm of residual vector: 0.00031135 Convergence: 0.00094331 CPU time [min]: 0.321 Wall time [min]: 0.323 Iteration 23 CI energy: -14.54208234 Energy decrease: 0.00000048 ====================================================================== Norm of residual vector: 0.00018175 Convergence: 0.00071416 CPU time [min]: 0.325 Wall time [min]: 0.327 Iteration 24 CI energy: -14.54208210 Energy decrease: 0.00000023 ====================================================================== Norm of residual vector: 0.00003973 Convergence: 0.00014559 CPU time [min]: 0.329 Wall time [min]: 0.331 Iteration 25 CI energy: -14.54208270 Energy decrease: 0.00000059 ====================================================================== Norm of residual vector: 0.00001438 Convergence: 0.00004963 CPU time [min]: 0.332 Wall time [min]: 0.335 Iteration 26 CI energy: -14.54208295 Energy decrease: 0.00000026 ====================================================================== Norm of residual vector: 0.00000300 Convergence: 0.00000982 CPU time [min]: 0.336 Wall time [min]: 0.339 Iteration 27 CI energy: -14.54208301 Energy decrease: 0.00000005 ====================================================================== Norm of residual vector: 0.0000E+00 Convergence: 1.8114E-06 CPU time [min]: 0.340 Wall time [min]: 0.343 Iteration 28 CI energy: -14.54208301 Energy decrease: 0.00000001 ====================================================================== Iteration has converged in 28 steps. Final results: Total LR-CCSD energy [au]: -14.542083013520 Excitation energy [eV]: 2.7383 Excitation energy [cm^-1]: 22086.26 Absorption wavelength [nm]: 452.77 Spin multiplicity: 2 Starting right-hand LR-CC iteration for root 5 ... ====================================================================== Norm of residual vector: 0.18219496 Convergence: 1.00000000 CPU time [min]: 0.344 Wall time [min]: 0.347 Iteration 1 CI energy: -14.45616904 Energy decrease: 0.18654636 ====================================================================== Norm of residual vector: 0.15780367 Convergence: 0.47045102 CPU time [min]: 0.348 Wall time [min]: 0.351 Iteration 2 CI energy: -14.48968793 Energy decrease: 0.03351888 ====================================================================== Norm of residual vector: 0.13504288 Convergence: 0.49540354 CPU time [min]: 0.352 Wall time [min]: 0.354 Iteration 3 CI energy: -14.51903928 Energy decrease: 0.02935136 ====================================================================== Norm of residual vector: 0.11615084 Convergence: 0.30190029 CPU time [min]: 0.356 Wall time [min]: 0.358 Iteration 4 CI energy: -14.52710873 Energy decrease: 0.00806945 ====================================================================== Norm of residual vector: 0.06352801 Convergence: 0.23607178 CPU time [min]: 0.359 Wall time [min]: 0.362 Iteration 5 CI energy: -14.53864160 Energy decrease: 0.01153287 ====================================================================== Norm of residual vector: 0.02912360 Convergence: 0.11155414 CPU time [min]: 0.363 Wall time [min]: 0.366 Iteration 6 CI energy: -14.54163718 Energy decrease: 0.00299559 ====================================================================== Norm of residual vector: 0.00454798 Convergence: 0.02145167 CPU time [min]: 0.367 Wall time [min]: 0.370 Iteration 7 CI energy: -14.54205080 Energy decrease: 0.00041362 ====================================================================== Norm of residual vector: 0.00188489 Convergence: 0.00747545 CPU time [min]: 0.371 Wall time [min]: 0.373 Iteration 8 CI energy: -14.54207418 Energy decrease: 0.00002338 ====================================================================== Norm of residual vector: 0.00047451 Convergence: 0.00159418 CPU time [min]: 0.375 Wall time [min]: 0.377 Iteration 9 CI energy: -14.54207843 Energy decrease: 0.00000425 ====================================================================== Norm of residual vector: 0.00010237 Convergence: 0.00031208 CPU time [min]: 0.378 Wall time [min]: 0.381 Iteration 10 CI energy: -14.54207916 Energy decrease: 0.00000073 ====================================================================== Norm of residual vector: 0.00002255 Convergence: 0.00008279 CPU time [min]: 0.382 Wall time [min]: 0.385 Iteration 11 CI energy: -14.54207929 Energy decrease: 0.00000013 ====================================================================== Norm of residual vector: 0.00002056 Convergence: 0.00006785 CPU time [min]: 0.386 Wall time [min]: 0.389 Iteration 12 CI energy: -14.54207935 Energy decrease: 0.00000005 ====================================================================== Norm of residual vector: 0.00004116 Convergence: 0.00011971 CPU time [min]: 0.390 Wall time [min]: 0.392 Iteration 13 CI energy: -14.54207938 Energy decrease: 0.00000003 ====================================================================== Norm of residual vector: 0.00012772 Convergence: 0.00034740 CPU time [min]: 0.394 Wall time [min]: 0.396 Iteration 14 CI energy: -14.54207945 Energy decrease: 0.00000007 ====================================================================== Norm of residual vector: 0.00052453 Convergence: 0.00220971 CPU time [min]: 0.398 Wall time [min]: 0.401 Iteration 15 CI energy: -14.54207958 Energy decrease: 0.00000013 ====================================================================== Norm of residual vector: 0.00123089 Convergence: 0.00396094 CPU time [min]: 0.403 Wall time [min]: 0.405 Iteration 16 CI energy: -14.54208039 Energy decrease: 0.00000081 ====================================================================== Norm of residual vector: 0.00072707 Convergence: 0.00238349 CPU time [min]: 0.407 Wall time [min]: 0.410 Iteration 17 CI energy: -14.54208124 Energy decrease: 0.00000085 ====================================================================== Norm of residual vector: 0.00031305 Convergence: 0.00089868 CPU time [min]: 0.411 Wall time [min]: 0.414 Iteration 18 CI energy: -14.54208209 Energy decrease: 0.00000085 ====================================================================== Norm of residual vector: 0.00006802 Convergence: 0.00025633 CPU time [min]: 0.416 Wall time [min]: 0.418 Iteration 19 CI energy: -14.54208286 Energy decrease: 0.00000077 ====================================================================== Norm of residual vector: 0.00001873 Convergence: 0.00006083 CPU time [min]: 0.420 Wall time [min]: 0.422 Iteration 20 CI energy: -14.54208280 Energy decrease: 0.00000006 ====================================================================== Norm of residual vector: 0.00001385 Convergence: 0.00003818 CPU time [min]: 0.424 Wall time [min]: 0.426 Iteration 21 CI energy: -14.54208281 Energy decrease: 0.00000001 ====================================================================== Norm of residual vector: 0.00006401 Convergence: 0.00019405 CPU time [min]: 0.428 Wall time [min]: 0.430 Iteration 22 CI energy: -14.54208282 Energy decrease: 4.0892E-09 ====================================================================== Norm of residual vector: 0.00031135 Convergence: 0.00094331 CPU time [min]: 0.432 Wall time [min]: 0.434 Iteration 23 CI energy: -14.54208234 Energy decrease: 0.00000048 ====================================================================== Norm of residual vector: 0.00018175 Convergence: 0.00071416 CPU time [min]: 0.435 Wall time [min]: 0.438 Iteration 24 CI energy: -14.54208210 Energy decrease: 0.00000023 ====================================================================== Norm of residual vector: 0.00003973 Convergence: 0.00014559 CPU time [min]: 0.440 Wall time [min]: 0.443 Iteration 25 CI energy: -14.54208270 Energy decrease: 0.00000059 ====================================================================== Norm of residual vector: 0.00001438 Convergence: 0.00004963 CPU time [min]: 0.444 Wall time [min]: 0.447 Iteration 26 CI energy: -14.54208295 Energy decrease: 0.00000026 ====================================================================== Norm of residual vector: 0.00000300 Convergence: 0.00000982 CPU time [min]: 0.449 Wall time [min]: 0.452 Iteration 27 CI energy: -14.54208301 Energy decrease: 0.00000005 ====================================================================== Norm of residual vector: 0.0000E+00 Convergence: 1.8114E-06 CPU time [min]: 0.454 Wall time [min]: 0.457 Iteration 28 CI energy: -14.54208301 Energy decrease: 0.00000001 ====================================================================== Iteration has converged in 28 steps. Final results: Total LR-CCSD energy [au]: -14.542083013520 Excitation energy [eV]: 2.7383 Excitation energy [cm^-1]: 22086.26 Absorption wavelength [nm]: 452.77 Spin multiplicity: 2 Starting right-hand LR-CC iteration for root 6 ... ====================================================================== Norm of residual vector: 0.18779994 Convergence: 1.00000000 CPU time [min]: 0.459 Wall time [min]: 0.461 Iteration 1 CI energy: -14.44372432 Energy decrease: 0.19899108 ====================================================================== Norm of residual vector: 0.16655503 Convergence: 0.50824883 CPU time [min]: 0.463 Wall time [min]: 0.466 Iteration 2 CI energy: -14.47916539 Energy decrease: 0.03544107 ====================================================================== Norm of residual vector: 0.15920979 Convergence: 0.50591224 CPU time [min]: 0.467 Wall time [min]: 0.470 Iteration 3 CI energy: -14.50725167 Energy decrease: 0.02808627 ====================================================================== Norm of residual vector: 0.13136925 Convergence: 0.38690790 CPU time [min]: 0.472 Wall time [min]: 0.474 Iteration 4 CI energy: -14.51877657 Energy decrease: 0.01152490 ====================================================================== Norm of residual vector: 0.10752654 Convergence: 0.31435475 CPU time [min]: 0.476 Wall time [min]: 0.479 Iteration 5 CI energy: -14.52805553 Energy decrease: 0.00927896 ====================================================================== Norm of residual vector: 0.04962916 Convergence: 0.21329251 CPU time [min]: 0.480 Wall time [min]: 0.483 Iteration 6 CI energy: -14.54086707 Energy decrease: 0.01281154 ====================================================================== Norm of residual vector: 0.00868532 Convergence: 0.04037845 CPU time [min]: 0.484 Wall time [min]: 0.487 Iteration 7 CI energy: -14.54198424 Energy decrease: 0.00111717 ====================================================================== Norm of residual vector: 0.00290726 Convergence: 0.01249602 CPU time [min]: 0.489 Wall time [min]: 0.491 Iteration 8 CI energy: -14.54205458 Energy decrease: 0.00007034 ====================================================================== Norm of residual vector: 0.00155406 Convergence: 0.00439891 CPU time [min]: 0.493 Wall time [min]: 0.496 Iteration 9 CI energy: -14.54206053 Energy decrease: 0.00000595 ====================================================================== Norm of residual vector: 0.00050477 Convergence: 0.00182872 CPU time [min]: 0.497 Wall time [min]: 0.500 Iteration 10 CI energy: -14.54206423 Energy decrease: 0.00000370 ====================================================================== Norm of residual vector: 0.00013520 Convergence: 0.00040963 CPU time [min]: 0.502 Wall time [min]: 0.504 Iteration 11 CI energy: -14.54206502 Energy decrease: 0.00000078 ====================================================================== Norm of residual vector: 0.00003525 Convergence: 0.00012768 CPU time [min]: 0.506 Wall time [min]: 0.509 Iteration 12 CI energy: -14.54206527 Energy decrease: 0.00000025 ====================================================================== Norm of residual vector: 0.00007319 Convergence: 0.00019030 CPU time [min]: 0.511 Wall time [min]: 0.513 Iteration 13 CI energy: -14.54206549 Energy decrease: 0.00000022 ====================================================================== Norm of residual vector: 0.00033663 Convergence: 0.00096379 CPU time [min]: 0.515 Wall time [min]: 0.517 Iteration 14 CI energy: -14.54206648 Energy decrease: 0.00000099 ====================================================================== Norm of residual vector: 0.00088853 Convergence: 0.00378063 CPU time [min]: 0.519 Wall time [min]: 0.522 Iteration 15 CI energy: -14.54207102 Energy decrease: 0.00000454 ====================================================================== Norm of residual vector: 0.00132115 Convergence: 0.00442700 CPU time [min]: 0.523 Wall time [min]: 0.526 Iteration 16 CI energy: -14.54207617 Energy decrease: 0.00000515 ====================================================================== Norm of residual vector: 0.00085550 Convergence: 0.00279813 CPU time [min]: 0.528 Wall time [min]: 0.530 Iteration 17 CI energy: -14.54205537 Energy decrease: 0.00002080 ====================================================================== Norm of residual vector: 0.00026052 Convergence: 0.00088270 CPU time [min]: 0.532 Wall time [min]: 0.535 Iteration 18 CI energy: -14.54205954 Energy decrease: 0.00000417 ====================================================================== Norm of residual vector: 0.00004480 Convergence: 0.00018222 CPU time [min]: 0.536 Wall time [min]: 0.539 Iteration 19 CI energy: -14.54205988 Energy decrease: 0.00000033 ====================================================================== Norm of residual vector: 0.00001372 Convergence: 0.00004175 CPU time [min]: 0.541 Wall time [min]: 0.543 Iteration 20 CI energy: -14.54206002 Energy decrease: 0.00000015 ====================================================================== Norm of residual vector: 0.00000269 Convergence: 0.00000848 CPU time [min]: 0.545 Wall time [min]: 0.548 Iteration 21 CI energy: -14.54206005 Energy decrease: 0.00000003 ====================================================================== Norm of residual vector: 0.0000E+00 Convergence: 1.5123E-06 CPU time [min]: 0.549 Wall time [min]: 0.552 Iteration 22 CI energy: -14.54206005 Energy decrease: 1.0385E-09 ====================================================================== Iteration has converged in 22 steps. Final results: Total LR-CCSD energy [au]: -14.542060049315 Excitation energy [eV]: 2.7390 Excitation energy [cm^-1]: 22091.30 Absorption wavelength [nm]: 452.67 Spin multiplicity: 2 Starting right-hand LR-CC iteration for root 7 ... ====================================================================== Norm of residual vector: 0.18779994 Convergence: 1.00000000 CPU time [min]: 0.553 Wall time [min]: 0.556 Iteration 1 CI energy: -14.44372432 Energy decrease: 0.19899108 ====================================================================== Norm of residual vector: 0.16655503 Convergence: 0.50824883 CPU time [min]: 0.558 Wall time [min]: 0.560 Iteration 2 CI energy: -14.47916539 Energy decrease: 0.03544107 ====================================================================== Norm of residual vector: 0.15920979 Convergence: 0.50591224 CPU time [min]: 0.562 Wall time [min]: 0.564 Iteration 3 CI energy: -14.50725167 Energy decrease: 0.02808627 ====================================================================== Norm of residual vector: 0.13136925 Convergence: 0.38690790 CPU time [min]: 0.566 Wall time [min]: 0.569 Iteration 4 CI energy: -14.51877657 Energy decrease: 0.01152490 ====================================================================== Norm of residual vector: 0.10752654 Convergence: 0.31435475 CPU time [min]: 0.570 Wall time [min]: 0.573 Iteration 5 CI energy: -14.52805553 Energy decrease: 0.00927896 ====================================================================== Norm of residual vector: 0.04962916 Convergence: 0.21329251 CPU time [min]: 0.574 Wall time [min]: 0.577 Iteration 6 CI energy: -14.54086707 Energy decrease: 0.01281154 ====================================================================== Norm of residual vector: 0.00868532 Convergence: 0.04037845 CPU time [min]: 0.579 Wall time [min]: 0.581 Iteration 7 CI energy: -14.54198424 Energy decrease: 0.00111717 ====================================================================== Norm of residual vector: 0.00290726 Convergence: 0.01249602 CPU time [min]: 0.583 Wall time [min]: 0.585 Iteration 8 CI energy: -14.54205458 Energy decrease: 0.00007034 ====================================================================== Norm of residual vector: 0.00155406 Convergence: 0.00439891 CPU time [min]: 0.587 Wall time [min]: 0.589 Iteration 9 CI energy: -14.54206053 Energy decrease: 0.00000595 ====================================================================== Norm of residual vector: 0.00050477 Convergence: 0.00182872 CPU time [min]: 0.591 Wall time [min]: 0.594 Iteration 10 CI energy: -14.54206423 Energy decrease: 0.00000370 ====================================================================== Norm of residual vector: 0.00013520 Convergence: 0.00040963 CPU time [min]: 0.595 Wall time [min]: 0.598 Iteration 11 CI energy: -14.54206502 Energy decrease: 0.00000078 ====================================================================== Norm of residual vector: 0.00003525 Convergence: 0.00012768 CPU time [min]: 0.600 Wall time [min]: 0.602 Iteration 12 CI energy: -14.54206527 Energy decrease: 0.00000025 ====================================================================== Norm of residual vector: 0.00007319 Convergence: 0.00019030 CPU time [min]: 0.604 Wall time [min]: 0.606 Iteration 13 CI energy: -14.54206549 Energy decrease: 0.00000022 ====================================================================== Norm of residual vector: 0.00033663 Convergence: 0.00096379 CPU time [min]: 0.608 Wall time [min]: 0.611 Iteration 14 CI energy: -14.54206648 Energy decrease: 0.00000099 ====================================================================== Norm of residual vector: 0.00088853 Convergence: 0.00378063 CPU time [min]: 0.612 Wall time [min]: 0.615 Iteration 15 CI energy: -14.54207102 Energy decrease: 0.00000454 ====================================================================== Norm of residual vector: 0.00132115 Convergence: 0.00442700 CPU time [min]: 0.617 Wall time [min]: 0.619 Iteration 16 CI energy: -14.54207617 Energy decrease: 0.00000515 ====================================================================== Norm of residual vector: 0.00085550 Convergence: 0.00279813 CPU time [min]: 0.621 Wall time [min]: 0.624 Iteration 17 CI energy: -14.54205537 Energy decrease: 0.00002080 ====================================================================== Norm of residual vector: 0.00026052 Convergence: 0.00088270 CPU time [min]: 0.625 Wall time [min]: 0.628 Iteration 18 CI energy: -14.54205954 Energy decrease: 0.00000417 ====================================================================== Norm of residual vector: 0.00004480 Convergence: 0.00018222 CPU time [min]: 0.630 Wall time [min]: 0.632 Iteration 19 CI energy: -14.54205988 Energy decrease: 0.00000033 ====================================================================== Norm of residual vector: 0.00001372 Convergence: 0.00004175 CPU time [min]: 0.634 Wall time [min]: 0.637 Iteration 20 CI energy: -14.54206002 Energy decrease: 0.00000015 ====================================================================== Norm of residual vector: 0.00000269 Convergence: 0.00000848 CPU time [min]: 0.638 Wall time [min]: 0.641 Iteration 21 CI energy: -14.54206005 Energy decrease: 0.00000003 ====================================================================== Norm of residual vector: 0.0000E+00 Convergence: 1.5123E-06 CPU time [min]: 0.643 Wall time [min]: 0.646 Iteration 22 CI energy: -14.54206005 Energy decrease: 1.0385E-09 ====================================================================== Iteration has converged in 22 steps. Final results: Total LR-CCSD energy [au]: -14.542060049315 Excitation energy [eV]: 2.7390 Excitation energy [cm^-1]: 22091.30 Absorption wavelength [nm]: 452.67 Spin multiplicity: 2 Starting right-hand LR-CC iteration for root 8 ... ====================================================================== Norm of residual vector: 0.13885076 Convergence: 1.00000000 CPU time [min]: 0.648 Wall time [min]: 0.650 Iteration 1 CI energy: -14.38717498 Energy decrease: 0.25554042 ====================================================================== Norm of residual vector: 0.27350830 Convergence: 0.62860039 CPU time [min]: 0.652 Wall time [min]: 0.655 Iteration 2 CI energy: -14.41220926 Energy decrease: 0.02503427 ====================================================================== Norm of residual vector: 0.06538971 Convergence: 0.28479543 CPU time [min]: 0.657 Wall time [min]: 0.659 Iteration 3 CI energy: -14.36664147 Energy decrease: 0.04556778 ====================================================================== Norm of residual vector: 0.02015344 Convergence: 0.09694644 CPU time [min]: 0.661 Wall time [min]: 0.664 Iteration 4 CI energy: -14.37050261 Energy decrease: 0.00386114 ====================================================================== Norm of residual vector: 0.00822756 Convergence: 0.02608965 CPU time [min]: 0.666 Wall time [min]: 0.669 Iteration 5 CI energy: -14.37072480 Energy decrease: 0.00022219 ====================================================================== Norm of residual vector: 0.01419330 Convergence: 0.02727201 CPU time [min]: 0.671 Wall time [min]: 0.673 Iteration 6 CI energy: -14.37075420 Energy decrease: 0.00002940 ====================================================================== Norm of residual vector: 0.00693149 Convergence: 0.02197126 CPU time [min]: 0.675 Wall time [min]: 0.678 Iteration 7 CI energy: -14.37063517 Energy decrease: 0.00011903 ====================================================================== Norm of residual vector: 0.01576438 Convergence: 0.04147550 CPU time [min]: 0.679 Wall time [min]: 0.682 Iteration 8 CI energy: -14.37065935 Energy decrease: 0.00002418 ====================================================================== Norm of residual vector: 0.02633163 Convergence: 0.04432561 CPU time [min]: 0.684 Wall time [min]: 0.686 Iteration 9 CI energy: -14.37077379 Energy decrease: 0.00011444 ====================================================================== Norm of residual vector: 0.01132756 Convergence: 0.02089080 CPU time [min]: 0.688 Wall time [min]: 0.690 Iteration 10 CI energy: -14.37075318 Energy decrease: 0.00002061 ====================================================================== Norm of residual vector: 0.01166738 Convergence: 0.01257764 CPU time [min]: 0.692 Wall time [min]: 0.694 Iteration 11 CI energy: -14.37085075 Energy decrease: 0.00009757 ====================================================================== Norm of residual vector: 0.00345601 Convergence: 0.01139590 CPU time [min]: 0.697 Wall time [min]: 0.699 Iteration 12 CI energy: -14.37095816 Energy decrease: 0.00010741 ====================================================================== Norm of residual vector: 0.00144682 Convergence: 0.00580819 CPU time [min]: 0.703 Wall time [min]: 0.706 Iteration 13 CI energy: -14.37095694 Energy decrease: 0.00000122 ====================================================================== Norm of residual vector: 0.00113582 Convergence: 0.00396713 CPU time [min]: 0.709 Wall time [min]: 0.712 Iteration 14 CI energy: -14.37095996 Energy decrease: 0.00000302 ====================================================================== Norm of residual vector: 0.00077657 Convergence: 0.00075831 CPU time [min]: 0.715 Wall time [min]: 0.718 Iteration 15 CI energy: -14.37096015 Energy decrease: 0.00000018 ====================================================================== Norm of residual vector: 0.00032921 Convergence: 0.00098870 CPU time [min]: 0.720 Wall time [min]: 0.722 Iteration 16 CI energy: -14.37096077 Energy decrease: 0.00000063 ====================================================================== Norm of residual vector: 0.00008383 Convergence: 0.00035056 CPU time [min]: 0.725 Wall time [min]: 0.727 Iteration 17 CI energy: -14.37096078 Energy decrease: 0.00000001 ====================================================================== Norm of residual vector: 0.00003835 Convergence: 0.00013519 CPU time [min]: 0.729 Wall time [min]: 0.732 Iteration 18 CI energy: -14.37096077 Energy decrease: 4.3387E-09 ====================================================================== Norm of residual vector: 0.00001354 Convergence: 0.00005413 CPU time [min]: 0.734 Wall time [min]: 0.736 Iteration 19 CI energy: -14.37096088 Energy decrease: 0.00000010 ====================================================================== Norm of residual vector: 0.00000750 Convergence: 0.00002845 CPU time [min]: 0.738 Wall time [min]: 0.741 Iteration 20 CI energy: -14.37096090 Energy decrease: 0.00000003 ====================================================================== Norm of residual vector: 0.00000391 Convergence: 0.00002184 CPU time [min]: 0.743 Wall time [min]: 0.746 Iteration 21 CI energy: -14.37096088 Energy decrease: 0.00000002 ====================================================================== Norm of residual vector: 0.00000361 Convergence: 0.00000434 CPU time [min]: 0.748 Wall time [min]: 0.750 Iteration 22 CI energy: -14.37096088 Energy decrease: 1.7114E-09 ====================================================================== Norm of residual vector: 0.00000195 Convergence: 0.00000420 CPU time [min]: 0.752 Wall time [min]: 0.755 Iteration 23 CI energy: -14.37096089 Energy decrease: 0.00000001 ====================================================================== Norm of residual vector: 0.00000493 Convergence: 0.00001444 CPU time [min]: 0.757 Wall time [min]: 0.759 Iteration 24 CI energy: -14.37096089 Energy decrease: 0.00000001 ====================================================================== Norm of residual vector: 0.00001044 Convergence: 0.00002441 CPU time [min]: 0.761 Wall time [min]: 0.764 Iteration 25 CI energy: -14.37096089 Energy decrease: 3.1494E-09 ====================================================================== Norm of residual vector: 0.00004101 Convergence: 0.00014043 CPU time [min]: 0.766 Wall time [min]: 0.769 Iteration 26 CI energy: -14.37096080 Energy decrease: 0.00000009 ====================================================================== Norm of residual vector: 0.00017134 Convergence: 0.00068343 CPU time [min]: 0.771 Wall time [min]: 0.773 Iteration 27 CI energy: -14.37096072 Energy decrease: 0.00000008 ====================================================================== Norm of residual vector: 0.00034679 Convergence: 0.00128634 CPU time [min]: 0.776 Wall time [min]: 0.778 Iteration 28 CI energy: -14.37096026 Energy decrease: 0.00000047 ====================================================================== Norm of residual vector: 0.00009385 Convergence: 0.00029088 CPU time [min]: 0.780 Wall time [min]: 0.783 Iteration 29 CI energy: -14.37096070 Energy decrease: 0.00000045 ====================================================================== Norm of residual vector: 0.00003550 Convergence: 0.00012672 CPU time [min]: 0.785 Wall time [min]: 0.788 Iteration 30 CI energy: -14.37096083 Energy decrease: 0.00000013 ====================================================================== Norm of residual vector: 0.00001033 Convergence: 0.00004368 CPU time [min]: 0.790 Wall time [min]: 0.793 Iteration 31 CI energy: -14.37096082 Energy decrease: 0.00000001 ====================================================================== Norm of residual vector: 0.00000417 Convergence: 0.00001434 CPU time [min]: 0.795 Wall time [min]: 0.797 Iteration 32 CI energy: -14.37096081 Energy decrease: 0.00000001 ====================================================================== Norm of residual vector: 0.00000156 Convergence: 0.00000487 CPU time [min]: 0.800 Wall time [min]: 0.802 Iteration 33 CI energy: -14.37096081 Energy decrease: 6.6207E-10 ====================================================================== Norm of residual vector: 0.00000084 Convergence: 0.00000290 CPU time [min]: 0.805 Wall time [min]: 0.808 Iteration 34 CI energy: -14.37096081 Energy decrease: 5.5491E-10 ====================================================================== Iteration has converged in 34 steps. Final results: Total LR-CCSD energy [au]: -14.370960813285 Excitation energy [eV]: 7.3948 Excitation energy [cm^-1]: 59643.24 Absorption wavelength [nm]: 167.66 Spin multiplicity: 2 Starting right-hand LR-CC iteration for root 9 ... ====================================================================== Norm of residual vector: 0.13885076 Convergence: 1.00000000 CPU time [min]: 0.809 Wall time [min]: 0.813 Iteration 1 CI energy: -14.38717498 Energy decrease: 0.25554042 ====================================================================== Norm of residual vector: 0.27350830 Convergence: 0.62860039 CPU time [min]: 0.814 Wall time [min]: 0.817 Iteration 2 CI energy: -14.41220926 Energy decrease: 0.02503427 ====================================================================== Norm of residual vector: 0.06538971 Convergence: 0.28479543 CPU time [min]: 0.820 Wall time [min]: 0.823 Iteration 3 CI energy: -14.36664147 Energy decrease: 0.04556778 ====================================================================== Norm of residual vector: 0.02015344 Convergence: 0.09694644 CPU time [min]: 0.826 Wall time [min]: 0.829 Iteration 4 CI energy: -14.37050261 Energy decrease: 0.00386114 ====================================================================== Norm of residual vector: 0.00822756 Convergence: 0.02608965 CPU time [min]: 0.832 Wall time [min]: 0.835 Iteration 5 CI energy: -14.37072480 Energy decrease: 0.00022219 ====================================================================== Norm of residual vector: 0.01419330 Convergence: 0.02727201 CPU time [min]: 0.838 Wall time [min]: 0.842 Iteration 6 CI energy: -14.37075420 Energy decrease: 0.00002940 ====================================================================== Norm of residual vector: 0.00693149 Convergence: 0.02197126 CPU time [min]: 0.844 Wall time [min]: 0.848 Iteration 7 CI energy: -14.37063517 Energy decrease: 0.00011903 ====================================================================== Norm of residual vector: 0.01576438 Convergence: 0.04147550 CPU time [min]: 0.851 Wall time [min]: 0.854 Iteration 8 CI energy: -14.37065935 Energy decrease: 0.00002418 ====================================================================== Norm of residual vector: 0.02633163 Convergence: 0.04432561 CPU time [min]: 0.857 Wall time [min]: 0.860 Iteration 9 CI energy: -14.37077379 Energy decrease: 0.00011444 ====================================================================== Norm of residual vector: 0.01132756 Convergence: 0.02089080 CPU time [min]: 0.863 Wall time [min]: 0.866 Iteration 10 CI energy: -14.37075318 Energy decrease: 0.00002061 ====================================================================== Norm of residual vector: 0.01166738 Convergence: 0.01257764 CPU time [min]: 0.869 Wall time [min]: 0.873 Iteration 11 CI energy: -14.37085075 Energy decrease: 0.00009757 ====================================================================== Norm of residual vector: 0.00345601 Convergence: 0.01139590 CPU time [min]: 0.875 Wall time [min]: 0.879 Iteration 12 CI energy: -14.37095816 Energy decrease: 0.00010741 ====================================================================== Norm of residual vector: 0.00144682 Convergence: 0.00580819 CPU time [min]: 0.882 Wall time [min]: 0.885 Iteration 13 CI energy: -14.37095694 Energy decrease: 0.00000122 ====================================================================== Norm of residual vector: 0.00113582 Convergence: 0.00396713 CPU time [min]: 0.888 Wall time [min]: 0.891 Iteration 14 CI energy: -14.37095996 Energy decrease: 0.00000302 ====================================================================== Norm of residual vector: 0.00077657 Convergence: 0.00075831 CPU time [min]: 0.894 Wall time [min]: 0.898 Iteration 15 CI energy: -14.37096015 Energy decrease: 0.00000018 ====================================================================== Norm of residual vector: 0.00032921 Convergence: 0.00098870 CPU time [min]: 0.900 Wall time [min]: 0.903 Iteration 16 CI energy: -14.37096077 Energy decrease: 0.00000063 ====================================================================== Norm of residual vector: 0.00008383 Convergence: 0.00035056 CPU time [min]: 0.906 Wall time [min]: 0.909 Iteration 17 CI energy: -14.37096078 Energy decrease: 0.00000001 ====================================================================== Norm of residual vector: 0.00003835 Convergence: 0.00013519 CPU time [min]: 0.911 Wall time [min]: 0.915 Iteration 18 CI energy: -14.37096077 Energy decrease: 4.3387E-09 ====================================================================== Norm of residual vector: 0.00001354 Convergence: 0.00005413 CPU time [min]: 0.917 Wall time [min]: 0.920 Iteration 19 CI energy: -14.37096088 Energy decrease: 0.00000010 ====================================================================== Norm of residual vector: 0.00000750 Convergence: 0.00002845 CPU time [min]: 0.923 Wall time [min]: 0.926 Iteration 20 CI energy: -14.37096090 Energy decrease: 0.00000003 ====================================================================== Norm of residual vector: 0.00000391 Convergence: 0.00002184 CPU time [min]: 0.928 Wall time [min]: 0.931 Iteration 21 CI energy: -14.37096088 Energy decrease: 0.00000002 ====================================================================== Norm of residual vector: 0.00000361 Convergence: 0.00000434 CPU time [min]: 0.933 Wall time [min]: 0.937 Iteration 22 CI energy: -14.37096088 Energy decrease: 1.7114E-09 ====================================================================== Norm of residual vector: 0.00000195 Convergence: 0.00000420 CPU time [min]: 0.939 Wall time [min]: 0.942 Iteration 23 CI energy: -14.37096089 Energy decrease: 0.00000001 ====================================================================== Norm of residual vector: 0.00000493 Convergence: 0.00001444 CPU time [min]: 0.944 Wall time [min]: 0.947 Iteration 24 CI energy: -14.37096089 Energy decrease: 0.00000001 ====================================================================== Norm of residual vector: 0.00001044 Convergence: 0.00002441 CPU time [min]: 0.949 Wall time [min]: 0.953 Iteration 25 CI energy: -14.37096089 Energy decrease: 3.1466E-09 ====================================================================== Norm of residual vector: 0.00004101 Convergence: 0.00014044 CPU time [min]: 0.955 Wall time [min]: 0.958 Iteration 26 CI energy: -14.37096080 Energy decrease: 0.00000009 ====================================================================== Norm of residual vector: 0.00017134 Convergence: 0.00068343 CPU time [min]: 0.960 Wall time [min]: 0.964 Iteration 27 CI energy: -14.37096072 Energy decrease: 0.00000008 ====================================================================== Norm of residual vector: 0.00034678 Convergence: 0.00128633 CPU time [min]: 0.966 Wall time [min]: 0.969 Iteration 28 CI energy: -14.37096026 Energy decrease: 0.00000047 ====================================================================== Norm of residual vector: 0.00009384 Convergence: 0.00029087 CPU time [min]: 0.971 Wall time [min]: 0.974 Iteration 29 CI energy: -14.37096070 Energy decrease: 0.00000045 ====================================================================== Norm of residual vector: 0.00003550 Convergence: 0.00012671 CPU time [min]: 0.976 Wall time [min]: 0.980 Iteration 30 CI energy: -14.37096083 Energy decrease: 0.00000013 ====================================================================== Norm of residual vector: 0.00001033 Convergence: 0.00004368 CPU time [min]: 0.982 Wall time [min]: 0.985 Iteration 31 CI energy: -14.37096082 Energy decrease: 0.00000001 ====================================================================== Norm of residual vector: 0.00000417 Convergence: 0.00001434 CPU time [min]: 0.988 Wall time [min]: 0.991 Iteration 32 CI energy: -14.37096081 Energy decrease: 0.00000001 ====================================================================== Norm of residual vector: 0.00000156 Convergence: 0.00000487 CPU time [min]: 0.993 Wall time [min]: 0.997 Iteration 33 CI energy: -14.37096081 Energy decrease: 6.6117E-10 ====================================================================== Norm of residual vector: 0.00000084 Convergence: 0.00000290 CPU time [min]: 0.999 Wall time [min]: 1.002 Iteration 34 CI energy: -14.37096081 Energy decrease: 5.5555E-10 ====================================================================== Iteration has converged in 34 steps. Final results: Total LR-CCSD energy [au]: -14.370960813285 Excitation energy [eV]: 7.3948 Excitation energy [cm^-1]: 59643.24 Absorption wavelength [nm]: 167.66 Spin multiplicity: 2 Starting right-hand LR-CC iteration for root 10 ... ====================================================================== Norm of residual vector: 0.13871063 Convergence: 1.00000000 CPU time [min]: 1.004 Wall time [min]: 1.008 Iteration 1 CI energy: -14.38604854 Energy decrease: 0.25666686 ====================================================================== Norm of residual vector: 0.28387056 Convergence: 0.70742712 CPU time [min]: 1.010 Wall time [min]: 1.013 Iteration 2 CI energy: -14.41672533 Energy decrease: 0.03067680 ====================================================================== Norm of residual vector: 0.08341802 Convergence: 0.48036271 CPU time [min]: 1.015 Wall time [min]: 1.018 Iteration 3 CI energy: -14.36636228 Energy decrease: 0.05036305 ====================================================================== Norm of residual vector: 0.06190443 Convergence: 0.13997117 CPU time [min]: 1.020 Wall time [min]: 1.024 Iteration 4 CI energy: -14.37300462 Energy decrease: 0.00664234 ====================================================================== Norm of residual vector: 0.14063453 Convergence: 0.35765190 CPU time [min]: 1.026 Wall time [min]: 1.029 Iteration 5 CI energy: -14.35926373 Energy decrease: 0.01374089 ====================================================================== Norm of residual vector: 0.03707749 Convergence: 0.15987549 CPU time [min]: 1.031 Wall time [min]: 1.034 Iteration 6 CI energy: -14.37002824 Energy decrease: 0.01076450 ====================================================================== Norm of residual vector: 0.03190568 Convergence: 0.01675043 CPU time [min]: 1.036 Wall time [min]: 1.040 Iteration 7 CI energy: -14.37007515 Energy decrease: 0.00004691 ====================================================================== Norm of residual vector: 0.01807332 Convergence: 0.03408745 CPU time [min]: 1.042 Wall time [min]: 1.045 Iteration 8 CI energy: -14.36988859 Energy decrease: 0.00018656 ====================================================================== Norm of residual vector: 0.01872711 Convergence: 0.02355374 CPU time [min]: 1.047 Wall time [min]: 1.050 Iteration 9 CI energy: -14.36989992 Energy decrease: 0.00001133 ====================================================================== Norm of residual vector: 0.03059655 Convergence: 0.05097872 CPU time [min]: 1.052 Wall time [min]: 1.056 Iteration 10 CI energy: -14.37017934 Energy decrease: 0.00027942 ====================================================================== Norm of residual vector: 0.00871169 Convergence: 0.03741900 CPU time [min]: 1.058 Wall time [min]: 1.061 Iteration 11 CI energy: -14.37087611 Energy decrease: 0.00069677 ====================================================================== Norm of residual vector: 0.00566000 Convergence: 0.01688067 CPU time [min]: 1.063 Wall time [min]: 1.067 Iteration 12 CI energy: -14.37094157 Energy decrease: 0.00006546 ====================================================================== Norm of residual vector: 0.00325251 Convergence: 0.01130353 CPU time [min]: 1.069 Wall time [min]: 1.072 Iteration 13 CI energy: -14.37096450 Energy decrease: 0.00002293 ====================================================================== Norm of residual vector: 0.00441650 Convergence: 0.01348074 CPU time [min]: 1.075 Wall time [min]: 1.079 Iteration 14 CI energy: -14.37096278 Energy decrease: 0.00000172 ====================================================================== Norm of residual vector: 0.00083899 Convergence: 0.00330137 CPU time [min]: 1.082 Wall time [min]: 1.085 Iteration 15 CI energy: -14.37096349 Energy decrease: 0.00000071 ====================================================================== Norm of residual vector: 0.00036923 Convergence: 0.00132347 CPU time [min]: 1.088 Wall time [min]: 1.091 Iteration 16 CI energy: -14.37096260 Energy decrease: 0.00000089 ====================================================================== Norm of residual vector: 0.00012754 Convergence: 0.00047370 CPU time [min]: 1.094 Wall time [min]: 1.097 Iteration 17 CI energy: -14.37096261 Energy decrease: 0.00000001 ====================================================================== Norm of residual vector: 0.00004151 Convergence: 0.00018013 CPU time [min]: 1.098 Wall time [min]: 1.102 Iteration 18 CI energy: -14.37096281 Energy decrease: 0.00000019 ====================================================================== Norm of residual vector: 0.00002233 Convergence: 0.00007859 CPU time [min]: 1.103 Wall time [min]: 1.106 Iteration 19 CI energy: -14.37096277 Energy decrease: 0.00000004 ====================================================================== Norm of residual vector: 0.00000729 Convergence: 0.00003353 CPU time [min]: 1.107 Wall time [min]: 1.110 Iteration 20 CI energy: -14.37096276 Energy decrease: 0.00000001 ====================================================================== Norm of residual vector: 0.00000232 Convergence: 0.00000955 CPU time [min]: 1.111 Wall time [min]: 1.114 Iteration 21 CI energy: -14.37096276 Energy decrease: 4.4888E-09 ====================================================================== Norm of residual vector: 0.0000E+00 Convergence: 1.4066E-06 CPU time [min]: 1.115 Wall time [min]: 1.118 Iteration 22 CI energy: -14.37096276 Energy decrease: 7.2680E-10 ====================================================================== Iteration has converged in 22 steps. Final results: Total LR-CCSD energy [au]: -14.370962761956 Excitation energy [eV]: 7.3948 Excitation energy [cm^-1]: 59642.81 Absorption wavelength [nm]: 167.66 Spin multiplicity: 2 Starting right-hand LR-CC iteration for root 11 ... ====================================================================== Norm of residual vector: 0.13871063 Convergence: 1.00000000 CPU time [min]: 1.119 Wall time [min]: 1.122 Iteration 1 CI energy: -14.38604854 Energy decrease: 0.25666686 ====================================================================== Norm of residual vector: 0.28387056 Convergence: 0.70742712 CPU time [min]: 1.123 Wall time [min]: 1.126 Iteration 2 CI energy: -14.41672533 Energy decrease: 0.03067680 ====================================================================== Norm of residual vector: 0.08341802 Convergence: 0.48036271 CPU time [min]: 1.127 Wall time [min]: 1.130 Iteration 3 CI energy: -14.36636228 Energy decrease: 0.05036305 ====================================================================== Norm of residual vector: 0.06190443 Convergence: 0.13997117 CPU time [min]: 1.131 Wall time [min]: 1.134 Iteration 4 CI energy: -14.37300462 Energy decrease: 0.00664234 ====================================================================== Norm of residual vector: 0.14063453 Convergence: 0.35765190 CPU time [min]: 1.134 Wall time [min]: 1.138 Iteration 5 CI energy: -14.35926373 Energy decrease: 0.01374089 ====================================================================== Norm of residual vector: 0.03707749 Convergence: 0.15987549 CPU time [min]: 1.138 Wall time [min]: 1.142 Iteration 6 CI energy: -14.37002824 Energy decrease: 0.01076450 ====================================================================== Norm of residual vector: 0.03190568 Convergence: 0.01675043 CPU time [min]: 1.142 Wall time [min]: 1.145 Iteration 7 CI energy: -14.37007515 Energy decrease: 0.00004691 ====================================================================== Norm of residual vector: 0.01807332 Convergence: 0.03408745 CPU time [min]: 1.146 Wall time [min]: 1.149 Iteration 8 CI energy: -14.36988859 Energy decrease: 0.00018656 ====================================================================== Norm of residual vector: 0.01872711 Convergence: 0.02355374 CPU time [min]: 1.150 Wall time [min]: 1.153 Iteration 9 CI energy: -14.36989992 Energy decrease: 0.00001133 ====================================================================== Norm of residual vector: 0.03059655 Convergence: 0.05097872 CPU time [min]: 1.153 Wall time [min]: 1.157 Iteration 10 CI energy: -14.37017934 Energy decrease: 0.00027942 ====================================================================== Norm of residual vector: 0.00871169 Convergence: 0.03741900 CPU time [min]: 1.157 Wall time [min]: 1.161 Iteration 11 CI energy: -14.37087611 Energy decrease: 0.00069677 ====================================================================== Norm of residual vector: 0.00566000 Convergence: 0.01688067 CPU time [min]: 1.161 Wall time [min]: 1.165 Iteration 12 CI energy: -14.37094157 Energy decrease: 0.00006546 ====================================================================== Norm of residual vector: 0.00325251 Convergence: 0.01130353 CPU time [min]: 1.165 Wall time [min]: 1.168 Iteration 13 CI energy: -14.37096450 Energy decrease: 0.00002293 ====================================================================== Norm of residual vector: 0.00441650 Convergence: 0.01348074 CPU time [min]: 1.169 Wall time [min]: 1.172 Iteration 14 CI energy: -14.37096278 Energy decrease: 0.00000172 ====================================================================== Norm of residual vector: 0.00083899 Convergence: 0.00330137 CPU time [min]: 1.173 Wall time [min]: 1.176 Iteration 15 CI energy: -14.37096349 Energy decrease: 0.00000071 ====================================================================== Norm of residual vector: 0.00036923 Convergence: 0.00132347 CPU time [min]: 1.177 Wall time [min]: 1.180 Iteration 16 CI energy: -14.37096260 Energy decrease: 0.00000089 ====================================================================== Norm of residual vector: 0.00012754 Convergence: 0.00047370 CPU time [min]: 1.181 Wall time [min]: 1.184 Iteration 17 CI energy: -14.37096261 Energy decrease: 0.00000001 ====================================================================== Norm of residual vector: 0.00004151 Convergence: 0.00018013 CPU time [min]: 1.185 Wall time [min]: 1.188 Iteration 18 CI energy: -14.37096281 Energy decrease: 0.00000019 ====================================================================== Norm of residual vector: 0.00002233 Convergence: 0.00007859 CPU time [min]: 1.189 Wall time [min]: 1.192 Iteration 19 CI energy: -14.37096277 Energy decrease: 0.00000004 ====================================================================== Norm of residual vector: 0.00000729 Convergence: 0.00003353 CPU time [min]: 1.192 Wall time [min]: 1.196 Iteration 20 CI energy: -14.37096276 Energy decrease: 0.00000001 ====================================================================== Norm of residual vector: 0.00000232 Convergence: 0.00000955 CPU time [min]: 1.196 Wall time [min]: 1.200 Iteration 21 CI energy: -14.37096276 Energy decrease: 4.4888E-09 ====================================================================== Norm of residual vector: 0.0000E+00 Convergence: 1.4066E-06 CPU time [min]: 1.200 Wall time [min]: 1.204 Iteration 22 CI energy: -14.37096276 Energy decrease: 7.2680E-10 ====================================================================== Iteration has converged in 22 steps. Final results: Total LR-CCSD energy [au]: -14.370962761956 Excitation energy [eV]: 7.3948 Excitation energy [cm^-1]: 59642.81 Absorption wavelength [nm]: 167.66 Spin multiplicity: 2 ************************ 2020-07-15 13:16:43 ************************* Normal termination of mrcc. **********************************************************************