********************************************************************** MRCC program system ********************************************************************** Written by Mihaly Kallay, Zoltan Rolik, Jozsef Csontos, Peter Nagy, Gyula Samu, David Mester, Jozsef Csoka, Bernat Szabo, Istvan Ladjanszki, Lorant Szegedy, Bence Ladoczki, Klara Petrov, Mate Farkas, Pal D. Mezei, and Bence Hegely Department of Physical Chemistry and Materials Science Budapest University of Technology and Economics Budapest P.O.Box 91, H-1521 Hungary www.mrcc.hu Release date: Feb 4, 2018 ************************ 2018-03-05 11:02:45 ************************* Executing minp... Reading input from MINP... Input file: mem=2GB verbosity=9 basis=aug-cc-PVTZ scftype=RHF calc=CCSD charge=0 mult=1 symm=Au ntrip=10 core=corr scfmaxit=300 cctol=3 scftol=9 unit=bohr geom=xyz 2 N 0.000000000000 0.000000000000 -1.036228392795 N 0.000000000000 0.000000000000 1.036228392795 Checking keyword combinations... Keywords: active=none agrid=ld0006-ld0590 basis=aug-cc-pvtz basis_sm=none basopt=off bfbasis=none bpcompo=0.985 bpcompv=0.98 bpdfo=0.985 bpocc=0.985 bppdo=0.985 bppdv=0.98 bpedo=0.985 bpedv=0.98 calc=ccsd ccmaxit=50 ccprog=mrcc cctol=3 charge=0 cialg=disk ciguess=off cmpgrp=auto core=corr corembed=off 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 dual=off ecp=auto edisp=off embed=off epert=none eps=0.975 excrad=0.d0 excrad_fin=0.000000000D+00 freq=off gauss=spher geom=xyz gopt=off ghost=none gtol=7 grdens=off grtol=10 hamilton=dc iface=none intalg=auto itol=13 laptol=1.d-2 lcorthr=loose lccrest=off lmp2dens=on lnoepso=3e-5 lnoepsv=1e-6 localcc=off locintrf=disk maxact=off maxex=0 mem=2gb molden=on mulmet=0 mult=1 nacto=0 nactv=0 naf_cor=off naf_scf=off nafalg=albe naftyp= nchol=auto ndeps=1e-3 nstate=0 nsing=0 ntrip=10 occ= optalg= optmaxit=50 optetol=1e-6 optgtol=1e-4 optstol=1e-3 orblocc=off orbloco=off orblocv=off osveps=1e-3 ovirt=off ovosnorb=80.0 ptfreq=0.0 popul=off pressure=100000 qscf=off qmmm=off redcost_exc=off refdet=none rest=0 rgrid=log3 rohftype=standard scfalg=auto scfdamp=off scfdiis=on scfdiis_end=300 scfdiis_start=1 scfdiis_step=1 scfdtol=10 scfext=10 scfiguess=sad scflshift=off scfmaxit=300 scftype=rhf scftol=9 scspe=1.d0 scsps=1.2d0 scspt=0.33333333333333 scspv=1.d0 spairtol=1e-4 symm=au talg=occ temp=298.15 test=off tprint=off uncontract=off unit=bohr verbosity=9 wpairtol=0.100000000E-05 ************************ 2018-03-05 11:02:45 ************************* Executing integ... Allocation of 2048.0 Mbytes of memory... Number of atoms: 2 Charge: 0 Number of electrons: 14 Number of core electrons: 4 Spin multiplicity: 1 Cartesian coordinates [bohr] Atomic mass [AMU] Z 1 N 0.00000000 0.00000000 -1.03622839 14.003074 7 2 N 0.00000000 0.00000000 1.03622839 14.003074 7 This molecule is linear. Rotational constants [cm-1]: 2.001842367924 Point group: Dxh Computational point group: D2h Cartesian coordinates in standard orientation [bohr] 1 N 0.00000000 0.00000000 -1.03622839 2 N 0.00000000 0.00000000 1.03622839 Nuclear repulsion energy [au]: 23.643436302606 Basis set information: Maximum angular momentum: f Maximum number of contracted Gaussians: 5 Maximum number of primitive Gaussians: 11 Spherical harmonic GTOs are used. 1 N aug-cc-pvtz [ 11s 6p 3d 2f | 5s 4p 3d 2f ] 2 N aug-cc-pvtz [ 11s 6p 3d 2f | 5s 4p 3d 2f ] Basis functions: 1 2 3 4 5 6 7 8 9 10 0 1N1s 1N2s 1N3s 1N4s 1N5s 1N1pz 1N1py 1N1px 1N2pz 1N2py 1 1N2px 1N3pz 1N3py 1N3px 1N4pz 1N4py 1N4px 1N1d-2 1N1d-1 1N1d0 2 1N1d+1 1N1d+2 1N2d-2 1N2d-1 1N2d0 1N2d+1 1N2d+2 1N3d-2 1N3d-1 1N3d0 3 1N3d+1 1N3d+2 1N1f-3 1N1f-2 1N1f-1 1N1f0 1N1f+1 1N1f+2 1N1f+3 1N2f-3 4 1N2f-2 1N2f-1 1N2f0 1N2f+1 1N2f+2 1N2f+3 2N1s 2N2s 2N3s 2N4s 5 2N5s 2N1pz 2N1py 2N1px 2N2pz 2N2py 2N2px 2N3pz 2N3py 2N3px 6 2N4pz 2N4py 2N4px 2N1d-2 2N1d-1 2N1d0 2N1d+1 2N1d+2 2N2d-2 2N2d-1 7 2N2d0 2N2d+1 2N2d+2 2N3d-2 2N3d-1 2N3d0 2N3d+1 2N3d+2 2N1f-3 2N1f-2 8 2N1f-1 2N1f0 2N1f+1 2N1f+2 2N1f+3 2N2f-3 2N2f-2 2N2f-1 2N2f0 2N2f+1 9 2N2f+2 2N2f+3 Maximum number of basis functions per shell: 15 Total number of basis functions: 92 Generating initial guess for the SCF calculation... CPU time [min]: 0.002 Wall time [min]: 0.016 Character table for point group D2h: E C2z C2y C2x i Qxy Qxz Qyz Ag 1 1 1 1 1 1 1 1 B1g 1 1 -1 -1 1 1 -1 -1 B2g 1 -1 1 -1 1 -1 1 -1 B3g 1 -1 -1 1 1 -1 -1 1 Au 1 1 1 1 -1 -1 -1 -1 B1u 1 1 -1 -1 -1 -1 1 1 B2u 1 -1 1 -1 -1 1 -1 1 B3u 1 -1 -1 1 -1 1 1 -1 Number of basis functions per irrep: Ag 19 B1g 5 B2g 11 B3g 11 Au 5 B1u 19 B2u 11 B3u 11 Calculation of overlap integrals... CPU time [min]: 0.002 Wall time [min]: 0.017 Calculation of kinetic energy integrals... CPU time [min]: 0.002 Wall time [min]: 0.017 Calculation of dipole moment integrals... CPU time [min]: 0.002 Wall time [min]: 0.017 Calculation of second moment integrals... CPU time [min]: 0.002 Wall time [min]: 0.017 Calculation of third moment integrals... CPU time [min]: 0.002 Wall time [min]: 0.017 Calculation of linear momentum integrals... CPU time [min]: 0.002 Wall time [min]: 0.017 Calculation of angular momentum integrals... CPU time [min]: 0.002 Wall time [min]: 0.017 Calculation of nuclear attraction integrals... CPU time [min]: 0.002 Wall time [min]: 0.017 Calculation of prescreening integrals... CPU time [min]: 0.005 Wall time [min]: 0.017 Calculation of the square root of the overlap matrix... CPU time [min]: 0.005 Wall time [min]: 0.017 Calculation of two-electron integrals... 2% done. 22% done. 52% done. 100% done. CPU time [min]: 0.057 Wall time [min]: 0.031 ************************ 2018-03-05 11:02:47 ************************* Executing scf... @scfsetup: integrals taken from disk mrcc/integ binary format @scfsetup: calc on blockdiagonal matrices using symmetry adapted basis @scfsetup: diis switched on @scfsetup: number of steps to extrapolate from 10 @scfsetup: tolerance in energy deviation 0.100000E-08 tolerance in density deviation 0.100000E-09 @scfsetup: maximum number of iterations: 300 @scfsetup: restricted closed shell hf calc @scfsetup: starting scf from superposition of atomic densities @scfsetup: occupation set: from initial orbitals @scfsetup: diis runs from iteration: 1 @scfsetup: diis runs to iteration: 300 @scfsetup: diis runs in every iteration Allocation of 2048.0 Mbytes of memory... ====================================================================== ITERATION STEP 1 CPU time [min]: 0.001 Wall time [min]: 0.001 Checking the density matrix... The norm of the density matrix is OK. The symmetry of the density matrix is OK. The idempotence of the density matrix is OK. Squared Frobenius norm of difference density: 5.49297649575241 ALPHA OCC: 3 0 0 0 0 2 1 1 BETA OCC: 3 0 0 0 0 2 1 1 ***HARTREE-FOCK ENERGY IN STEP 1 IS -108.6431632790575890 [AU] ====================================================================== ITERATION STEP 2 CPU time [min]: 0.003 Wall time [min]: 0.002 DIIS is running in this iteration step. Frobenius norm of [F,P]: 0.45362228726521 Checking the density matrix... The norm of the density matrix is OK. The symmetry of the density matrix is OK. The idempotence of the density matrix is OK. Squared Frobenius norm of difference density: 0.29809087095080 ALPHA OCC: 3 0 0 0 0 2 1 1 BETA OCC: 3 0 0 0 0 2 1 1 ***HARTREE-FOCK ENERGY IN STEP 2 IS -108.9681142516990633 [AU] ====================================================================== ITERATION STEP 3 CPU time [min]: 0.005 Wall time [min]: 0.002 DIIS is running in this iteration step. Frobenius norm of [F,P]: 0.10927978210248 Checking the density matrix... The norm of the density matrix is OK. The symmetry of the density matrix is OK. The idempotence of the density matrix is OK. Squared Frobenius norm of difference density: 0.01307025371605 ALPHA OCC: 3 0 0 0 0 2 1 1 BETA OCC: 3 0 0 0 0 2 1 1 ***HARTREE-FOCK ENERGY IN STEP 3 IS -108.9836782133322544 [AU] ====================================================================== ITERATION STEP 4 CPU time [min]: 0.007 Wall time [min]: 0.003 DIIS is running in this iteration step. Frobenius norm of [F,P]: 0.01849794809331 Checking the density matrix... The norm of the density matrix is OK. The symmetry of the density matrix is OK. The idempotence of the density matrix is OK. Squared Frobenius norm of difference density: 0.00089380621694 ALPHA OCC: 3 0 0 0 0 2 1 1 BETA OCC: 3 0 0 0 0 2 1 1 ***HARTREE-FOCK ENERGY IN STEP 4 IS -108.9848209781349340 [AU] ====================================================================== ITERATION STEP 5 CPU time [min]: 0.014 Wall time [min]: 0.005 DIIS is running in this iteration step. Frobenius norm of [F,P]: 0.00239360348415 Checking the density matrix... The norm of the density matrix is OK. The symmetry of the density matrix is OK. The idempotence of the density matrix is OK. Squared Frobenius norm of difference density: 0.00002286183962 ALPHA OCC: 3 0 0 0 0 2 1 1 BETA OCC: 3 0 0 0 0 2 1 1 ***HARTREE-FOCK ENERGY IN STEP 5 IS -108.9848854972702981 [AU] ====================================================================== ITERATION STEP 6 CPU time [min]: 0.016 Wall time [min]: 0.005 DIIS is running in this iteration step. Frobenius norm of [F,P]: 0.00030447213078 Checking the density matrix... The norm of the density matrix is OK. The symmetry of the density matrix is OK. The idempotence of the density matrix is OK. Squared Frobenius norm of difference density: 0.00000037977266 ALPHA OCC: 3 0 0 0 0 2 1 1 BETA OCC: 3 0 0 0 0 2 1 1 ***HARTREE-FOCK ENERGY IN STEP 6 IS -108.9848868430547810 [AU] ====================================================================== ITERATION STEP 7 CPU time [min]: 0.019 Wall time [min]: 0.006 DIIS is running in this iteration step. Frobenius norm of [F,P]: 0.00004307940226 Checking the density matrix... The norm of the density matrix is OK. The symmetry of the density matrix is OK. The idempotence of the density matrix is OK. Squared Frobenius norm of difference density: 0.00000000825407 ALPHA OCC: 3 0 0 0 0 2 1 1 BETA OCC: 3 0 0 0 0 2 1 1 ***HARTREE-FOCK ENERGY IN STEP 7 IS -108.9848868646708411 [AU] ====================================================================== ITERATION STEP 8 CPU time [min]: 0.021 Wall time [min]: 0.006 DIIS is running in this iteration step. Frobenius norm of [F,P]: 0.00000491275681 Checking the density matrix... The norm of the density matrix is OK. The symmetry of the density matrix is OK. The idempotence of the density matrix is OK. Squared Frobenius norm of difference density: 0.00000000007006 ALPHA OCC: 3 0 0 0 0 2 1 1 BETA OCC: 3 0 0 0 0 2 1 1 ***HARTREE-FOCK ENERGY IN STEP 8 IS -108.9848868650898908 [AU] ====================================================================== SUCCESS... THE SCF ITERATION HAS CONVERGED! Ag B1g B2g B3g Au B1u B2u B3u FINAL ALPHA OCC: 3 0 0 0 0 2 1 1 FINAL BETA OCC: 3 0 0 0 0 2 1 1 ***FINAL HARTREE-FOCK ENERGY: -108.9848868650898908 [AU] Orbital energies [au]: Irrep Alpha Beta 1 Ag -15.685204 -15.685204 2 B1u -15.681643 -15.681643 3 Ag -1.473244 -1.473244 4 B1u -0.779437 -0.779437 5 Ag -0.634721 -0.634721 6 B3u -0.614959 -0.614959 7 B2u -0.614959 -0.614959 8 B1u 0.082768 0.082768 9 Ag 0.117036 0.117036 10 B3g 0.117806 0.117806 11 B2g 0.117806 0.117806 12 B3u 0.125306 0.125306 13 B2u 0.125306 0.125306 14 Ag 0.160230 0.160230 15 B3g 0.209530 0.209530 16 B2g 0.209530 0.209530 17 B1u 0.281525 0.281525 18 B1g 0.413453 0.413453 19 Ag 0.413453 0.413453 20 Ag 0.478908 0.478908 21 B1u 0.532414 0.532414 22 B2u 0.569231 0.569231 23 B3u 0.569231 0.569231 24 B3g 0.578747 0.578747 25 B2g 0.578747 0.578747 26 B1u 0.582157 0.582157 27 Au 0.582157 0.582157 28 B3u 0.731329 0.731329 29 B2u 0.731329 0.731329 30 B1u 0.744685 0.744685 31 Ag 0.759715 0.759715 32 B3g 1.050140 1.050140 33 B2g 1.050140 1.050140 34 B1u 1.084493 1.084493 35 Ag 1.220870 1.220870 36 Ag 1.341750 1.341750 37 B1g 1.341750 1.341750 38 B3u 1.371856 1.371856 39 B2u 1.371856 1.371856 40 B2u 1.473679 1.473679 41 B3u 1.473679 1.473679 42 B1u 1.570741 1.570741 43 Au 1.570741 1.570741 44 B1u 1.603181 1.603181 45 Ag 1.699324 1.699324 46 B1g 1.703519 1.703519 47 Ag 1.703519 1.703519 48 B2g 1.720368 1.720368 49 B3g 1.720368 1.720368 50 B3g 1.725258 1.725258 51 B2g 1.725258 1.725258 52 B1u 1.992329 1.992329 53 B3u 2.161256 2.161256 54 B2u 2.161256 2.161256 55 Au 2.317787 2.317787 56 B1u 2.317787 2.317787 57 B3g 2.434536 2.434536 58 B2g 2.434536 2.434536 59 B1u 2.765537 2.765537 60 Ag 2.790725 2.790725 61 B3u 3.289456 3.289456 62 B2u 3.289456 3.289456 63 Ag 4.021329 4.021329 64 B2g 4.292163 4.292163 65 B3g 4.292163 4.292163 66 Ag 4.396071 4.396071 67 B1g 4.396071 4.396071 68 B1u 4.498138 4.498138 69 B3u 4.529276 4.529276 70 B2u 4.529276 4.529276 71 Ag 4.554428 4.554428 72 B3u 4.660248 4.660248 73 B2u 4.660248 4.660248 74 B3g 5.043621 5.043621 75 B2g 5.043621 5.043621 76 B1g 5.077569 5.077569 77 Ag 5.077569 5.077569 78 B1u 5.156748 5.156748 79 Au 5.156748 5.156748 80 B1u 5.197030 5.197030 81 B2g 5.407678 5.407678 82 B3g 5.407678 5.407678 83 B3u 5.594334 5.594334 84 B2u 5.594334 5.594334 85 Au 5.748322 5.748322 86 B1u 5.748322 5.748322 87 Ag 6.739946 6.739946 88 B1u 6.774321 6.774321 89 B2g 6.884490 6.884490 90 B3g 6.884490 6.884490 91 Ag 10.898480 10.898480 92 B1u 19.312446 19.312446 RETURNING FROM SCF ALGORITHM ====================================================================== ************************ 2018-03-05 11:02:48 ************************* Executing ovirt... ovirt, the routine of orbital optimization and integral transformation Mon Mar 5 11:02:48 EST 2018 Allocated memory: 2048 Mb RHF calculation! integral transforamtion: AOs ------ MOs # of basis functions, # of int. blocks 92 1 100 % second part 100 % integral transformation is completed! CPU and WC time 5.61 1.99 AOs -> MOs Integrals are written to fort.55 Mon Mar 5 11:02:52 EST 2018 ovirt terminated normally ************************ 2018-03-05 11:02:52 ************************* 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: 4.5409E+08 Probable CPU time per iteration step (hours): 0.00 Required memory (Mbytes): 6919.0 Number of intermediates: 84 Number of intermediates to be stored: 36 Length of intermediate file (Mbytes): 156.9 ************************ 2018-03-05 11:02:53 ************************* Executing xmrcc... ********************************************************************** CC( 2 ) calculation Allocation of1024.0 Mbytes of memory... Number of spinorbitals: 184 Number of alpha electrons: 7 Number of beta electrons: 7 z-component of spin: 0.0 Spatial symmetry: 5 Convergence criterion: 1.0E-03 Spatial symmetry of ground state: 1 Construction of occupation graphs... Number of 0 -fold excitations: 0 Number of 1 -fold excitations: 94 Number of 2 -fold excitations: 58712 Total number of configurations: 58806 Number of ground state excitations: Number of 0 -fold excitations: 1 Number of 1 -fold excitations: 204 Number of 2 -fold excitations: 67387 Total number of configurations: 67592 Calculation of coupling coefficients... Length of intermediate file (Mbytes): 120.7 ====================================================================== ====================================================================== ====================================================================== ====================================================================== ====================================================================== ====================================================================== ====================================================================== ====================================================================== ====================================================================== ====================================================================== ====================================================================== Memory requirements /Mbyte/: Minimal Optimal Real*8: 67.1803 559.2804 Integer: 4.1118 Total: 71.2920 563.3922 ************************ 2018-03-05 11:02:53 ************************* Executing mrcc... ********************************************************************** LR-CCSD calculation OpenMP parallel version is running. Number of CPUs: 4 Allocation of 559.3 Mbytes of memory... Number of spinorbitals: 184 Number of alpha electrons: 7 Number of beta electrons: 7 z-component of spin: 0.0 Spatial symmetry: 5 Convergence criterion: 1.0E-03 Spatial symmetry of ground state: 1 Construction of occupation graphs... Number of excitations for irrep 1: Number of 0-fold excitations: 1 Number of 1-fold excitations: 204 Number of 2-fold excitations: 67387 Total number of determinants: 67592 Number of excitations for irrep 5: Number of 0-fold excitations: 0 Number of 1-fold excitations: 94 Number of 2-fold excitations: 58712 Total number of determinants: 58806 Calculation of coupling coefficients... Initial cluster amplitudes are generated. Length of intermediate file (Mbytes): 120.7 Reading integral list from unit 55... Sorting integrals... Energy of reference determinant [au]: -108.984886865095 Calculation of diagonal elements of Hamiltonian... Calculation of MP denominators... Starting CC iteration... ====================================================================== Norm of residual vector: 1.70740503 CPU time [min]: 0.187 Wall time [min]: 0.074 Iteration 1 CC energy: -109.39413285 Energy decrease: 0.40924599 ====================================================================== Norm of residual vector: 0.25588090 CPU time [min]: 0.323 Wall time [min]: 0.111 Iteration 2 CC energy: -109.37765637 Energy decrease: 0.01647648 ====================================================================== Norm of residual vector: 0.06377753 CPU time [min]: 0.457 Wall time [min]: 0.148 Iteration 3 CC energy: -109.39043594 Energy decrease: 0.01277956 ====================================================================== Norm of residual vector: 0.01709929 CPU time [min]: 0.592 Wall time [min]: 0.185 Iteration 4 CC energy: -109.39179557 Energy decrease: 0.00135964 ====================================================================== Norm of residual vector: 0.00477949 CPU time [min]: 0.726 Wall time [min]: 0.222 Iteration 5 CC energy: -109.39175985 Energy decrease: 0.00003572 ====================================================================== Norm of residual vector: 0.00127487 CPU time [min]: 0.859 Wall time [min]: 0.259 Iteration 6 CC energy: -109.39179857 Energy decrease: 0.00003872 ====================================================================== Norm of residual vector: 0.00029100 CPU time [min]: 0.989 Wall time [min]: 0.295 Iteration 7 CC energy: -109.39179796 Energy decrease: 0.00000060 ====================================================================== Iteration has converged in 7 steps. Final results: Total CCSD energy [au]: -109.391797963663 Total MP2 energy [au]: -109.394132850112 Spin multiplicity: 1 Starting right-hand LR-CC iteration for root 2 ... ====================================================================== Norm of residual vector: 0.48547986 Convergence: 1.00000000 CPU time [min]: 1.079 Wall time [min]: 0.318 Iteration 1 CI energy: -108.83605739 Energy decrease: 0.55574058 ====================================================================== Norm of residual vector: 0.67695547 Convergence: 0.52609838 CPU time [min]: 1.160 Wall time [min]: 0.341 Iteration 2 CI energy: -108.88623124 Energy decrease: 0.05017385 ====================================================================== Norm of residual vector: 0.47790331 Convergence: 0.36214749 CPU time [min]: 1.241 Wall time [min]: 0.364 Iteration 3 CI energy: -108.95031953 Energy decrease: 0.06408829 ====================================================================== Norm of residual vector: 0.45393925 Convergence: 0.42732269 CPU time [min]: 1.324 Wall time [min]: 0.388 Iteration 4 CI energy: -108.98653333 Energy decrease: 0.03621380 ====================================================================== Norm of residual vector: 0.12047446 Convergence: 0.20299697 CPU time [min]: 1.408 Wall time [min]: 0.411 Iteration 5 CI energy: -109.05436471 Energy decrease: 0.06783138 ====================================================================== Norm of residual vector: 0.61566745 Convergence: 0.17939127 CPU time [min]: 1.492 Wall time [min]: 0.434 Iteration 6 CI energy: -108.83149493 Energy decrease: 0.22286979 ====================================================================== Norm of residual vector: 0.60464015 Convergence: 0.04251580 CPU time [min]: 1.576 Wall time [min]: 0.457 Iteration 7 CI energy: -108.83352018 Energy decrease: 0.00202525 ====================================================================== Norm of residual vector: 0.16078719 Convergence: 0.04236905 CPU time [min]: 1.661 Wall time [min]: 0.481 Iteration 8 CI energy: -108.75204483 Energy decrease: 0.08147535 ====================================================================== Norm of residual vector: 0.05320623 Convergence: 0.11217399 CPU time [min]: 1.746 Wall time [min]: 0.504 Iteration 9 CI energy: -108.76405386 Energy decrease: 0.01200904 ====================================================================== Norm of residual vector: 0.01907586 Convergence: 0.02923498 CPU time [min]: 1.831 Wall time [min]: 0.528 Iteration 10 CI energy: -108.76524900 Energy decrease: 0.00119514 ====================================================================== Norm of residual vector: 0.01158048 Convergence: 0.01456099 CPU time [min]: 1.915 Wall time [min]: 0.551 Iteration 11 CI energy: -108.76551306 Energy decrease: 0.00026406 ====================================================================== Norm of residual vector: 0.01625117 Convergence: 0.02254343 CPU time [min]: 1.999 Wall time [min]: 0.578 Iteration 12 CI energy: -108.76569256 Energy decrease: 0.00017951 ====================================================================== Norm of residual vector: 0.03335459 Convergence: 0.00627547 CPU time [min]: 2.103 Wall time [min]: 0.606 Iteration 13 CI energy: -109.06100434 Energy decrease: 0.29531178 ====================================================================== Norm of residual vector: 0.01857397 Convergence: 0.00146940 CPU time [min]: 2.193 Wall time [min]: 0.630 Iteration 14 CI energy: -108.76609775 Energy decrease: 0.29490660 ====================================================================== Norm of residual vector: 0.09762860 Convergence: 0.00487559 CPU time [min]: 2.283 Wall time [min]: 0.654 Iteration 15 CI energy: -109.02490732 Energy decrease: 0.25880957 ====================================================================== Norm of residual vector: 0.01923702 Convergence: 0.03753292 CPU time [min]: 2.371 Wall time [min]: 0.678 Iteration 16 CI energy: -109.02762745 Energy decrease: 0.00272014 ====================================================================== Norm of residual vector: 0.00425296 Convergence: 0.00761164 CPU time [min]: 2.457 Wall time [min]: 0.702 Iteration 17 CI energy: -109.02771222 Energy decrease: 0.00008477 ====================================================================== Norm of residual vector: 0.00106958 Convergence: 0.00183453 CPU time [min]: 2.542 Wall time [min]: 0.726 Iteration 18 CI energy: -109.02764047 Energy decrease: 0.00007176 ====================================================================== Norm of residual vector: 0.00677828 Convergence: 0.00023385 CPU time [min]: 2.635 Wall time [min]: 0.750 Iteration 19 CI energy: -109.06152752 Energy decrease: 0.03388705 ====================================================================== Norm of residual vector: 0.00253409 Convergence: 0.00268116 CPU time [min]: 2.726 Wall time [min]: 0.774 Iteration 20 CI energy: -109.06181711 Energy decrease: 0.00028959 ====================================================================== Norm of residual vector: 0.0000E+00 Convergence: 7.2619E-04 CPU time [min]: 2.815 Wall time [min]: 0.798 Iteration 21 CI energy: -109.02776983 Energy decrease: 0.03404728 ====================================================================== Iteration has converged in 21 steps. Final results: Total LR-CCSD energy [au]: -109.027769827905 Excitation energy [eV]: 9.9057 Excitation energy [cm^-1]: 79894.95 Absorption wavelength [nm]: 125.16 Spin multiplicity: 3 Starting right-hand LR-CC iteration for root 3 ... ====================================================================== Norm of residual vector: 0.48547986 Convergence: 1.00000000 CPU time [min]: 2.897 Wall time [min]: 0.821 Iteration 1 CI energy: -108.83605739 Energy decrease: 0.55574058 ====================================================================== Norm of residual vector: 0.67695547 Convergence: 0.52609838 CPU time [min]: 2.980 Wall time [min]: 0.844 Iteration 2 CI energy: -108.88623124 Energy decrease: 0.05017385 ====================================================================== Norm of residual vector: 0.47790331 Convergence: 0.36214749 CPU time [min]: 3.064 Wall time [min]: 0.867 Iteration 3 CI energy: -108.95031953 Energy decrease: 0.06408829 ====================================================================== Norm of residual vector: 0.45393925 Convergence: 0.42732269 CPU time [min]: 3.149 Wall time [min]: 0.890 Iteration 4 CI energy: -108.98653333 Energy decrease: 0.03621380 ====================================================================== Norm of residual vector: 0.12047446 Convergence: 0.20299697 CPU time [min]: 3.235 Wall time [min]: 0.914 Iteration 5 CI energy: -109.05436471 Energy decrease: 0.06783138 ====================================================================== Norm of residual vector: 0.61566745 Convergence: 0.17939127 CPU time [min]: 3.321 Wall time [min]: 0.937 Iteration 6 CI energy: -108.83149493 Energy decrease: 0.22286979 ====================================================================== Norm of residual vector: 0.60464015 Convergence: 0.04251580 CPU time [min]: 3.407 Wall time [min]: 0.960 Iteration 7 CI energy: -108.83352018 Energy decrease: 0.00202525 ====================================================================== Norm of residual vector: 0.16078719 Convergence: 0.04236905 CPU time [min]: 3.494 Wall time [min]: 0.984 Iteration 8 CI energy: -108.75204483 Energy decrease: 0.08147535 ====================================================================== Norm of residual vector: 0.05320623 Convergence: 0.11217400 CPU time [min]: 3.581 Wall time [min]: 1.007 Iteration 9 CI energy: -108.76405386 Energy decrease: 0.01200903 ====================================================================== Norm of residual vector: 0.01907582 Convergence: 0.02923497 CPU time [min]: 3.668 Wall time [min]: 1.031 Iteration 10 CI energy: -108.76524902 Energy decrease: 0.00119516 ====================================================================== Norm of residual vector: 0.01158077 Convergence: 0.01456111 CPU time [min]: 3.755 Wall time [min]: 1.054 Iteration 11 CI energy: -108.76551297 Energy decrease: 0.00026395 ====================================================================== Norm of residual vector: 0.01624596 Convergence: 0.02253769 CPU time [min]: 3.841 Wall time [min]: 1.078 Iteration 12 CI energy: -108.76569335 Energy decrease: 0.00018038 ====================================================================== Norm of residual vector: 0.03335776 Convergence: 0.00627578 CPU time [min]: 3.926 Wall time [min]: 1.101 Iteration 13 CI energy: -109.06100380 Energy decrease: 0.29531045 ====================================================================== Norm of residual vector: 0.01865036 Convergence: 0.00147384 CPU time [min]: 4.011 Wall time [min]: 1.125 Iteration 14 CI energy: -108.76609130 Energy decrease: 0.29491250 ====================================================================== Norm of residual vector: 0.09762301 Convergence: 0.00486594 CPU time [min]: 4.094 Wall time [min]: 1.149 Iteration 15 CI energy: -109.02491290 Energy decrease: 0.25882160 ====================================================================== Norm of residual vector: 0.01923459 Convergence: 0.03753167 CPU time [min]: 4.186 Wall time [min]: 1.173 Iteration 16 CI energy: -109.02764458 Energy decrease: 0.00273168 ====================================================================== Norm of residual vector: 0.00424877 Convergence: 0.00760781 CPU time [min]: 4.278 Wall time [min]: 1.197 Iteration 17 CI energy: -109.02777241 Energy decrease: 0.00012783 ====================================================================== Norm of residual vector: 0.00106001 Convergence: 0.00181258 CPU time [min]: 4.367 Wall time [min]: 1.221 Iteration 18 CI energy: -109.02785433 Energy decrease: 0.00008192 ====================================================================== Norm of residual vector: 0.00671092 Convergence: 0.00700175 CPU time [min]: 4.455 Wall time [min]: 1.245 Iteration 19 CI energy: -109.02646364 Energy decrease: 0.00139069 ====================================================================== Norm of residual vector: 0.0000E+00 Convergence: 7.1694E-04 CPU time [min]: 4.541 Wall time [min]: 1.269 Iteration 20 CI energy: -109.02772353 Energy decrease: 0.00125989 ====================================================================== Iteration has converged in 20 steps. Final results: Total LR-CCSD energy [au]: -109.027723529842 Excitation energy [eV]: 9.9070 Excitation energy [cm^-1]: 79905.11 Absorption wavelength [nm]: 125.15 Spin multiplicity: 3 Starting right-hand LR-CC iteration for root 4 ... ====================================================================== Norm of residual vector: 0.54011693 Convergence: 1.00000000 CPU time [min]: 4.630 Wall time [min]: 1.292 Iteration 1 CI energy: -108.77957660 Energy decrease: 0.61222137 ====================================================================== Norm of residual vector: 0.42098877 Convergence: 0.15268647 CPU time [min]: 4.711 Wall time [min]: 1.315 Iteration 2 CI energy: -108.78457326 Energy decrease: 0.00499667 ====================================================================== Norm of residual vector: 0.16943552 Convergence: 0.15006806 CPU time [min]: 4.793 Wall time [min]: 1.338 Iteration 3 CI energy: -108.74960462 Energy decrease: 0.03496864 ====================================================================== Norm of residual vector: 0.05845196 Convergence: 0.11252676 CPU time [min]: 4.875 Wall time [min]: 1.361 Iteration 4 CI energy: -108.76299506 Energy decrease: 0.01339044 ====================================================================== Norm of residual vector: 0.01851052 Convergence: 0.03129159 CPU time [min]: 4.959 Wall time [min]: 1.384 Iteration 5 CI energy: -108.76434152 Energy decrease: 0.00134647 ====================================================================== Norm of residual vector: 0.06139322 Convergence: 0.08096858 CPU time [min]: 5.043 Wall time [min]: 1.408 Iteration 6 CI energy: -108.76366696 Energy decrease: 0.00067457 ====================================================================== Norm of residual vector: 0.01292844 Convergence: 0.01095006 CPU time [min]: 5.128 Wall time [min]: 1.431 Iteration 7 CI energy: -108.76404861 Energy decrease: 0.00038165 ====================================================================== Norm of residual vector: 0.01602305 Convergence: 0.01014199 CPU time [min]: 5.212 Wall time [min]: 1.454 Iteration 8 CI energy: -108.76413318 Energy decrease: 0.00008458 ====================================================================== Norm of residual vector: 0.03346351 Convergence: 0.05422752 CPU time [min]: 5.297 Wall time [min]: 1.478 Iteration 9 CI energy: -108.76463083 Energy decrease: 0.00049765 ====================================================================== Norm of residual vector: 0.36250152 Convergence: 0.03428474 CPU time [min]: 5.382 Wall time [min]: 1.501 Iteration 10 CI energy: -109.01737495 Energy decrease: 0.25274411 ====================================================================== Norm of residual vector: 0.09899759 Convergence: 0.14190680 CPU time [min]: 5.466 Wall time [min]: 1.525 Iteration 11 CI energy: -109.05748502 Energy decrease: 0.04011007 ====================================================================== Norm of residual vector: 0.02450463 Convergence: 0.00325409 CPU time [min]: 5.550 Wall time [min]: 1.549 Iteration 12 CI energy: -108.76596761 Energy decrease: 0.29151741 ====================================================================== Norm of residual vector: 0.03516884 Convergence: 0.00063742 CPU time [min]: 5.633 Wall time [min]: 1.572 Iteration 13 CI energy: -109.06078673 Energy decrease: 0.29481912 ====================================================================== Norm of residual vector: 0.00921923 Convergence: 0.00494449 CPU time [min]: 5.743 Wall time [min]: 1.602 Iteration 14 CI energy: -108.76247984 Energy decrease: 0.29830688 ====================================================================== Norm of residual vector: 0.00303319 Convergence: 0.00566934 CPU time [min]: 5.853 Wall time [min]: 1.632 Iteration 15 CI energy: -108.76253872 Energy decrease: 0.00005888 ====================================================================== Norm of residual vector: 0.00127694 Convergence: 0.00218540 CPU time [min]: 5.963 Wall time [min]: 1.662 Iteration 16 CI energy: -108.76254026 Energy decrease: 0.00000153 ====================================================================== Norm of residual vector: 0.0000E+00 Convergence: 9.8664E-04 CPU time [min]: 6.074 Wall time [min]: 1.692 Iteration 17 CI energy: -108.76253920 Energy decrease: 0.00000106 ====================================================================== Iteration has converged in 17 steps. Final results: Total LR-CCSD energy [au]: -108.762539195289 Excitation energy [eV]: 17.1230 Excitation energy [cm^-1]: 138106.35 Absorption wavelength [nm]: 72.41 Spin multiplicity: 3 Starting right-hand LR-CC iteration for root 5 ... ====================================================================== Norm of residual vector: 0.54011693 Convergence: 1.00000000 CPU time [min]: 6.180 Wall time [min]: 1.720 Iteration 1 CI energy: -108.77957660 Energy decrease: 0.61222137 ====================================================================== Norm of residual vector: 0.42098877 Convergence: 0.15268647 CPU time [min]: 6.280 Wall time [min]: 1.749 Iteration 2 CI energy: -108.78457326 Energy decrease: 0.00499667 ====================================================================== Norm of residual vector: 0.16943552 Convergence: 0.15006806 CPU time [min]: 6.385 Wall time [min]: 1.778 Iteration 3 CI energy: -108.74960462 Energy decrease: 0.03496864 ====================================================================== Norm of residual vector: 0.05845196 Convergence: 0.11252676 CPU time [min]: 6.494 Wall time [min]: 1.807 Iteration 4 CI energy: -108.76299506 Energy decrease: 0.01339044 ====================================================================== Norm of residual vector: 0.01851052 Convergence: 0.03129159 CPU time [min]: 6.595 Wall time [min]: 1.836 Iteration 5 CI energy: -108.76434152 Energy decrease: 0.00134647 ====================================================================== Norm of residual vector: 0.06139322 Convergence: 0.08096858 CPU time [min]: 6.701 Wall time [min]: 1.865 Iteration 6 CI energy: -108.76366696 Energy decrease: 0.00067457 ====================================================================== Norm of residual vector: 0.01292844 Convergence: 0.01095006 CPU time [min]: 6.810 Wall time [min]: 1.894 Iteration 7 CI energy: -108.76404861 Energy decrease: 0.00038165 ====================================================================== Norm of residual vector: 0.01602305 Convergence: 0.01014199 CPU time [min]: 6.922 Wall time [min]: 1.924 Iteration 8 CI energy: -108.76413318 Energy decrease: 0.00008458 ====================================================================== Norm of residual vector: 0.03346351 Convergence: 0.05422752 CPU time [min]: 7.023 Wall time [min]: 1.953 Iteration 9 CI energy: -108.76463083 Energy decrease: 0.00049765 ====================================================================== Norm of residual vector: 0.36250152 Convergence: 0.03428474 CPU time [min]: 7.129 Wall time [min]: 1.982 Iteration 10 CI energy: -109.01737495 Energy decrease: 0.25274411 ====================================================================== Norm of residual vector: 0.09899759 Convergence: 0.14190680 CPU time [min]: 7.237 Wall time [min]: 2.012 Iteration 11 CI energy: -109.05748502 Energy decrease: 0.04011007 ====================================================================== Norm of residual vector: 0.02450464 Convergence: 0.00325409 CPU time [min]: 7.347 Wall time [min]: 2.041 Iteration 12 CI energy: -108.76596761 Energy decrease: 0.29151741 ====================================================================== Norm of residual vector: 0.03516884 Convergence: 0.00063742 CPU time [min]: 7.435 Wall time [min]: 2.066 Iteration 13 CI energy: -109.06078673 Energy decrease: 0.29481912 ====================================================================== Norm of residual vector: 0.00921923 Convergence: 0.00494449 CPU time [min]: 7.529 Wall time [min]: 2.090 Iteration 14 CI energy: -108.76247984 Energy decrease: 0.29830689 ====================================================================== Norm of residual vector: 0.00303318 Convergence: 0.00566934 CPU time [min]: 7.619 Wall time [min]: 2.115 Iteration 15 CI energy: -108.76253872 Energy decrease: 0.00005888 ====================================================================== Norm of residual vector: 0.00127694 Convergence: 0.00218540 CPU time [min]: 7.707 Wall time [min]: 2.139 Iteration 16 CI energy: -108.76254026 Energy decrease: 0.00000153 ====================================================================== Norm of residual vector: 0.0000E+00 Convergence: 9.8664E-04 CPU time [min]: 7.801 Wall time [min]: 2.164 Iteration 17 CI energy: -108.76253920 Energy decrease: 0.00000106 ====================================================================== Iteration has converged in 17 steps. Final results: Total LR-CCSD energy [au]: -108.762539198020 Excitation energy [eV]: 17.1230 Excitation energy [cm^-1]: 138106.35 Absorption wavelength [nm]: 72.41 Spin multiplicity: 3 Starting right-hand LR-CC iteration for root 6 ... ====================================================================== Norm of residual vector: 0.49846619 Convergence: 1.00000000 CPU time [min]: 7.888 Wall time [min]: 2.187 Iteration 1 CI energy: -108.42407040 Energy decrease: 0.96772756 ====================================================================== Norm of residual vector: 0.48927762 Convergence: 0.41520489 CPU time [min]: 7.974 Wall time [min]: 2.211 Iteration 2 CI energy: -108.43583877 Energy decrease: 0.01176837 ====================================================================== Norm of residual vector: 0.15435385 Convergence: 0.31080266 CPU time [min]: 8.061 Wall time [min]: 2.234 Iteration 3 CI energy: -108.57254887 Energy decrease: 0.13671010 ====================================================================== Norm of residual vector: 0.05903266 Convergence: 0.11707149 CPU time [min]: 8.147 Wall time [min]: 2.258 Iteration 4 CI energy: -108.58164948 Energy decrease: 0.00910061 ====================================================================== Norm of residual vector: 0.02934428 Convergence: 0.04645860 CPU time [min]: 8.232 Wall time [min]: 2.282 Iteration 5 CI energy: -108.58279140 Energy decrease: 0.00114192 ====================================================================== Norm of residual vector: 0.02407436 Convergence: 0.04122897 CPU time [min]: 8.315 Wall time [min]: 2.306 Iteration 6 CI energy: -108.58367206 Energy decrease: 0.00088066 ====================================================================== Norm of residual vector: 0.02281411 Convergence: 0.02822571 CPU time [min]: 8.408 Wall time [min]: 2.330 Iteration 7 CI energy: -108.58398472 Energy decrease: 0.00031266 ====================================================================== Norm of residual vector: 0.02022772 Convergence: 0.00249530 CPU time [min]: 8.499 Wall time [min]: 2.354 Iteration 8 CI energy: -108.58398382 Energy decrease: 0.00000090 ====================================================================== Norm of residual vector: 0.01562657 Convergence: 0.02112548 CPU time [min]: 8.589 Wall time [min]: 2.378 Iteration 9 CI energy: -108.58435024 Energy decrease: 0.00036641 ====================================================================== Norm of residual vector: 0.00648124 Convergence: 0.01020721 CPU time [min]: 8.677 Wall time [min]: 2.402 Iteration 10 CI energy: -108.58452953 Energy decrease: 0.00017930 ====================================================================== Norm of residual vector: 0.00377776 Convergence: 0.00589526 CPU time [min]: 8.763 Wall time [min]: 2.426 Iteration 11 CI energy: -108.58458053 Energy decrease: 0.00005100 ====================================================================== Norm of residual vector: 0.00231015 Convergence: 0.00369694 CPU time [min]: 8.856 Wall time [min]: 2.450 Iteration 12 CI energy: -108.58446898 Energy decrease: 0.00011155 ====================================================================== Norm of residual vector: 0.00327365 Convergence: 0.00184686 CPU time [min]: 8.948 Wall time [min]: 2.474 Iteration 13 CI energy: -108.58472715 Energy decrease: 0.00025817 ====================================================================== Norm of residual vector: 0.00136759 Convergence: 0.00235149 CPU time [min]: 9.037 Wall time [min]: 2.499 Iteration 14 CI energy: -108.58459323 Energy decrease: 0.00013391 ====================================================================== Norm of residual vector: 0.0000E+00 Convergence: 1.3675E-03 CPU time [min]: 9.123 Wall time [min]: 2.523 Iteration 15 CI energy: -108.58458990 Energy decrease: 0.00000333 ====================================================================== Iteration has converged in 15 steps. Final results: Total LR-CCSD energy [au]: -108.584589900780 Excitation energy [eV]: 21.9653 Excitation energy [cm^-1]: 177161.70 Absorption wavelength [nm]: 56.45 Spin multiplicity: 3 Starting right-hand LR-CC iteration for root 7 ... ====================================================================== Norm of residual vector: 0.47441962 Convergence: 1.00000000 CPU time [min]: 9.212 Wall time [min]: 2.546 Iteration 1 CI energy: -108.36405092 Energy decrease: 1.02774705 ====================================================================== Norm of residual vector: 0.15383303 Convergence: 0.31645696 CPU time [min]: 9.302 Wall time [min]: 2.570 Iteration 2 CI energy: -108.45118125 Energy decrease: 0.08713034 ====================================================================== Norm of residual vector: 0.15606503 Convergence: 0.01406046 CPU time [min]: 9.391 Wall time [min]: 2.594 Iteration 3 CI energy: -108.45119008 Energy decrease: 0.00000883 ====================================================================== Norm of residual vector: 0.12760124 Convergence: 0.14182137 CPU time [min]: 9.480 Wall time [min]: 2.617 Iteration 4 CI energy: -108.45344304 Energy decrease: 0.00225296 ====================================================================== Norm of residual vector: 0.08479374 Convergence: 0.13438887 CPU time [min]: 9.567 Wall time [min]: 2.641 Iteration 5 CI energy: -108.45543311 Energy decrease: 0.00199007 ====================================================================== Norm of residual vector: 0.08693447 Convergence: 0.04112595 CPU time [min]: 9.654 Wall time [min]: 2.665 Iteration 6 CI energy: -108.45522232 Energy decrease: 0.00021080 ====================================================================== Norm of residual vector: 0.08905361 Convergence: 0.00134335 CPU time [min]: 9.739 Wall time [min]: 2.689 Iteration 7 CI energy: -108.45520925 Energy decrease: 0.00001307 ====================================================================== Norm of residual vector: 0.48564975 Convergence: 0.19753167 CPU time [min]: 9.824 Wall time [min]: 2.713 Iteration 8 CI energy: -108.44294416 Energy decrease: 0.01226509 ====================================================================== Norm of residual vector: 0.65224545 Convergence: 0.10714790 CPU time [min]: 9.916 Wall time [min]: 2.737 Iteration 9 CI energy: -108.44386143 Energy decrease: 0.00091727 ====================================================================== Complex root in matrix diagonalization. Norm of residual vector: 0.42481197 Convergence: 0.04692206 CPU time [min]: 10.007 Wall time [min]: 2.761 Iteration 10 CI energy: -108.43795380 Energy decrease: 0.00590763 ====================================================================== Norm of residual vector: 0.46285526 Convergence: 0.00760350 CPU time [min]: 10.096 Wall time [min]: 2.785 Iteration 11 CI energy: -108.43420030 Energy decrease: 0.00375350 ====================================================================== Complex root in matrix diagonalization. Norm of residual vector: 0.41609109 Convergence: 0.02834618 CPU time [min]: 10.182 Wall time [min]: 2.809 Iteration 12 CI energy: -108.43591008 Energy decrease: 0.00170978 ====================================================================== Norm of residual vector: 0.20027594 Convergence: 0.01579710 CPU time [min]: 10.276 Wall time [min]: 2.833 Iteration 13 CI energy: -108.44520480 Energy decrease: 0.00929472 ====================================================================== Norm of residual vector: 0.17501671 Convergence: 0.00712199 CPU time [min]: 10.368 Wall time [min]: 2.858 Iteration 14 CI energy: -108.44595596 Energy decrease: 0.00075116 ====================================================================== Norm of residual vector: 0.0000E+00 Convergence: 7.5430E-04 CPU time [min]: 10.457 Wall time [min]: 2.882 Iteration 15 CI energy: -108.44586142 Energy decrease: 0.00009454 ====================================================================== Iteration has converged in 15 steps. Final results: Total LR-CCSD energy [au]: -108.445861421262 Excitation energy [eV]: 25.7402 Excitation energy [cm^-1]: 207609.09 Absorption wavelength [nm]: 48.17 Spin multiplicity: 3 Starting right-hand LR-CC iteration for root 8 ... ====================================================================== Norm of residual vector: 0.47441962 Convergence: 1.00000000 CPU time [min]: 10.540 Wall time [min]: 2.905 Iteration 1 CI energy: -108.36405092 Energy decrease: 1.02774705 ====================================================================== Norm of residual vector: 0.15383303 Convergence: 0.31645696 CPU time [min]: 10.623 Wall time [min]: 2.929 Iteration 2 CI energy: -108.45118125 Energy decrease: 0.08713034 ====================================================================== Norm of residual vector: 0.15606503 Convergence: 0.01406046 CPU time [min]: 10.715 Wall time [min]: 2.953 Iteration 3 CI energy: -108.45119008 Energy decrease: 0.00000883 ====================================================================== Norm of residual vector: 0.12760124 Convergence: 0.14182137 CPU time [min]: 10.807 Wall time [min]: 2.976 Iteration 4 CI energy: -108.45344304 Energy decrease: 0.00225296 ====================================================================== Norm of residual vector: 0.08479374 Convergence: 0.13438887 CPU time [min]: 10.898 Wall time [min]: 3.000 Iteration 5 CI energy: -108.45543311 Energy decrease: 0.00199007 ====================================================================== Norm of residual vector: 0.08693447 Convergence: 0.04112595 CPU time [min]: 10.988 Wall time [min]: 3.024 Iteration 6 CI energy: -108.45522232 Energy decrease: 0.00021080 ====================================================================== Norm of residual vector: 0.08905361 Convergence: 0.00134335 CPU time [min]: 11.076 Wall time [min]: 3.048 Iteration 7 CI energy: -108.45520925 Energy decrease: 0.00001307 ====================================================================== Norm of residual vector: 0.48564959 Convergence: 0.19753159 CPU time [min]: 11.164 Wall time [min]: 3.072 Iteration 8 CI energy: -108.44294416 Energy decrease: 0.01226509 ====================================================================== Norm of residual vector: 0.65223569 Convergence: 0.10714399 CPU time [min]: 11.250 Wall time [min]: 3.096 Iteration 9 CI energy: -108.44386150 Energy decrease: 0.00091734 ====================================================================== Complex root in matrix diagonalization. Norm of residual vector: 0.42475351 Convergence: 0.04689628 CPU time [min]: 11.344 Wall time [min]: 3.120 Iteration 10 CI energy: -108.43795836 Energy decrease: 0.00590314 ====================================================================== Norm of residual vector: 0.46290094 Convergence: 0.00762861 CPU time [min]: 11.434 Wall time [min]: 3.145 Iteration 11 CI energy: -108.43419398 Energy decrease: 0.00376438 ====================================================================== Complex root in matrix diagonalization. Norm of residual vector: 0.41610951 Convergence: 0.02834638 CPU time [min]: 11.543 Wall time [min]: 3.174 Iteration 12 CI energy: -108.43590512 Energy decrease: 0.00171114 ====================================================================== Norm of residual vector: 0.20031595 Convergence: 0.01581341 CPU time [min]: 11.633 Wall time [min]: 3.198 Iteration 13 CI energy: -108.44520316 Energy decrease: 0.00929804 ====================================================================== Norm of residual vector: 0.17462676 Convergence: 0.00725138 CPU time [min]: 11.721 Wall time [min]: 3.221 Iteration 14 CI energy: -108.44596701 Energy decrease: 0.00076385 ====================================================================== Norm of residual vector: 0.0000E+00 Convergence: 7.9631E-04 CPU time [min]: 11.809 Wall time [min]: 3.245 Iteration 15 CI energy: -108.44586718 Energy decrease: 0.00009983 ====================================================================== Iteration has converged in 15 steps. Final results: Total LR-CCSD energy [au]: -108.445867176096 Excitation energy [eV]: 25.7401 Excitation energy [cm^-1]: 207607.83 Absorption wavelength [nm]: 48.17 Spin multiplicity: 3 Starting right-hand LR-CC iteration for root 9 ... ====================================================================== Norm of residual vector: 0.46518438 Convergence: 1.00000000 CPU time [min]: 11.891 Wall time [min]: 3.268 Iteration 1 CI energy: -108.36874739 Energy decrease: 1.02305057 ====================================================================== Norm of residual vector: 0.16271624 Convergence: 0.37232910 CPU time [min]: 11.975 Wall time [min]: 3.291 Iteration 2 CI energy: -108.48520229 Energy decrease: 0.11645490 ====================================================================== Norm of residual vector: 0.13689555 Convergence: 0.25541798 CPU time [min]: 12.061 Wall time [min]: 3.314 Iteration 3 CI energy: -108.49732660 Energy decrease: 0.01212430 ====================================================================== Norm of residual vector: 0.16985546 Convergence: 0.21022516 CPU time [min]: 12.147 Wall time [min]: 3.337 Iteration 4 CI energy: -108.51173538 Energy decrease: 0.01440879 ====================================================================== Norm of residual vector: 0.23957692 Convergence: 0.16845686 CPU time [min]: 12.234 Wall time [min]: 3.361 Iteration 5 CI energy: -108.48481481 Energy decrease: 0.02692058 ====================================================================== Norm of residual vector: 0.05968069 Convergence: 0.09459361 CPU time [min]: 12.322 Wall time [min]: 3.384 Iteration 6 CI energy: -108.49903281 Energy decrease: 0.01421800 ====================================================================== Norm of residual vector: 0.06109675 Convergence: 0.10227412 CPU time [min]: 12.410 Wall time [min]: 3.407 Iteration 7 CI energy: -108.50337035 Energy decrease: 0.00433755 ====================================================================== Norm of residual vector: 0.10964143 Convergence: 0.18797874 CPU time [min]: 12.498 Wall time [min]: 3.431 Iteration 8 CI energy: -108.51414053 Energy decrease: 0.01077018 ====================================================================== Norm of residual vector: 0.13813221 Convergence: 0.19681877 CPU time [min]: 12.586 Wall time [min]: 3.454 Iteration 9 CI energy: -108.48088101 Energy decrease: 0.03325952 ====================================================================== Norm of residual vector: 0.13304929 Convergence: 0.03189804 CPU time [min]: 12.674 Wall time [min]: 3.478 Iteration 10 CI energy: -108.47342417 Energy decrease: 0.00745683 ====================================================================== Norm of residual vector: 0.08442290 Convergence: 0.14292559 CPU time [min]: 12.762 Wall time [min]: 3.501 Iteration 11 CI energy: -108.47989379 Energy decrease: 0.00646962 ====================================================================== Norm of residual vector: 0.08114621 Convergence: 0.06939172 CPU time [min]: 12.850 Wall time [min]: 3.525 Iteration 12 CI energy: -108.48325573 Energy decrease: 0.00336193 ====================================================================== Complex root in matrix diagonalization. Norm of residual vector: 0.06529411 Convergence: 0.01093358 CPU time [min]: 12.936 Wall time [min]: 3.549 Iteration 13 CI energy: -108.48288085 Energy decrease: 0.00037487 ====================================================================== Norm of residual vector: 0.02731052 Convergence: 0.03117217 CPU time [min]: 13.022 Wall time [min]: 3.572 Iteration 14 CI energy: -108.48220571 Energy decrease: 0.00067514 ====================================================================== Norm of residual vector: 0.02876808 Convergence: 0.01685824 CPU time [min]: 13.116 Wall time [min]: 3.598 Iteration 15 CI energy: -108.48263123 Energy decrease: 0.00042552 ====================================================================== Norm of residual vector: 0.01449557 Convergence: 0.02448813 CPU time [min]: 13.229 Wall time [min]: 3.628 Iteration 16 CI energy: -108.48296918 Energy decrease: 0.00033795 ====================================================================== Norm of residual vector: 0.00907615 Convergence: 0.01539165 CPU time [min]: 13.342 Wall time [min]: 3.659 Iteration 17 CI energy: -108.48305052 Energy decrease: 0.00008134 ====================================================================== Norm of residual vector: 0.00663849 Convergence: 0.00990163 CPU time [min]: 13.442 Wall time [min]: 3.686 Iteration 18 CI energy: -108.48309125 Energy decrease: 0.00004073 ====================================================================== Norm of residual vector: 0.00419608 Convergence: 0.00692950 CPU time [min]: 13.528 Wall time [min]: 3.710 Iteration 19 CI energy: -108.48314192 Energy decrease: 0.00005067 ====================================================================== Norm of residual vector: 0.00325368 Convergence: 0.00459092 CPU time [min]: 13.622 Wall time [min]: 3.734 Iteration 20 CI energy: -108.48315509 Energy decrease: 0.00001317 ====================================================================== Norm of residual vector: 0.00338820 Convergence: 0.00073972 CPU time [min]: 13.716 Wall time [min]: 3.758 Iteration 21 CI energy: -108.48315497 Energy decrease: 0.00000012 ====================================================================== Norm of residual vector: 0.00201278 Convergence: 0.00306188 CPU time [min]: 13.830 Wall time [min]: 3.789 Iteration 22 CI energy: -108.48315315 Energy decrease: 0.00000181 ====================================================================== Norm of residual vector: 0.00155064 Convergence: 0.00195976 CPU time [min]: 13.943 Wall time [min]: 3.819 Iteration 23 CI energy: -108.48315071 Energy decrease: 0.00000244 ====================================================================== Complex root in matrix diagonalization. Norm of residual vector: 0.01435650 Convergence: 0.01611242 CPU time [min]: 14.055 Wall time [min]: 3.850 Iteration 24 CI energy: -108.48276107 Energy decrease: 0.00038964 ====================================================================== Norm of residual vector: 0.0000E+00 Convergence: 6.3722E-04 CPU time [min]: 14.166 Wall time [min]: 3.880 Iteration 25 CI energy: -108.48316548 Energy decrease: 0.00040441 ====================================================================== Iteration has converged in 25 steps. Final results: Total LR-CCSD energy [au]: -108.483165484713 Excitation energy [eV]: 24.7251 Excitation energy [cm^-1]: 199421.79 Absorption wavelength [nm]: 50.14 Spin multiplicity: 3 Starting right-hand LR-CC iteration for root 10 ... ====================================================================== Norm of residual vector: 0.33191389 Convergence: 1.00000000 CPU time [min]: 14.268 Wall time [min]: 3.909 Iteration 1 CI energy: -108.14710628 Energy decrease: 1.24469168 ====================================================================== Norm of residual vector: 0.34368864 Convergence: 0.41564075 CPU time [min]: 14.364 Wall time [min]: 3.935 Iteration 2 CI energy: -108.20352168 Energy decrease: 0.05641540 ====================================================================== Norm of residual vector: 0.35738597 Convergence: 0.16261526 CPU time [min]: 14.449 Wall time [min]: 3.958 Iteration 3 CI energy: -108.20791568 Energy decrease: 0.00439399 ====================================================================== Norm of residual vector: 0.29393238 Convergence: 0.41447052 CPU time [min]: 14.535 Wall time [min]: 3.981 Iteration 4 CI energy: -108.18885917 Energy decrease: 0.01905651 ====================================================================== Norm of residual vector: 0.33596662 Convergence: 0.19099752 CPU time [min]: 14.623 Wall time [min]: 4.004 Iteration 5 CI energy: -108.20051741 Energy decrease: 0.01165825 ====================================================================== Norm of residual vector: 0.26496657 Convergence: 0.48781781 CPU time [min]: 14.711 Wall time [min]: 4.027 Iteration 6 CI energy: -108.13940599 Energy decrease: 0.06111142 ====================================================================== Norm of residual vector: 0.40018301 Convergence: 0.28297230 CPU time [min]: 14.799 Wall time [min]: 4.051 Iteration 7 CI energy: -108.29269347 Energy decrease: 0.15328748 ====================================================================== Norm of residual vector: 0.28287998 Convergence: 0.43058301 CPU time [min]: 14.887 Wall time [min]: 4.074 Iteration 8 CI energy: -108.39561086 Energy decrease: 0.10291739 ====================================================================== Norm of residual vector: 0.10893697 Convergence: 0.24910109 CPU time [min]: 14.976 Wall time [min]: 4.098 Iteration 9 CI energy: -108.44625446 Energy decrease: 0.05064360 ====================================================================== Norm of residual vector: 0.07669304 Convergence: 0.12040800 CPU time [min]: 15.064 Wall time [min]: 4.121 Iteration 10 CI energy: -108.45245273 Energy decrease: 0.00619827 ====================================================================== Norm of residual vector: 0.06510050 Convergence: 0.06651966 CPU time [min]: 15.152 Wall time [min]: 4.145 Iteration 11 CI energy: -108.45313039 Energy decrease: 0.00067767 ====================================================================== Norm of residual vector: 0.26881181 Convergence: 0.09562468 CPU time [min]: 15.239 Wall time [min]: 4.168 Iteration 12 CI energy: -108.14753281 Energy decrease: 0.30559759 ====================================================================== Norm of residual vector: 0.27549885 Convergence: 0.07227222 CPU time [min]: 15.326 Wall time [min]: 4.192 Iteration 13 CI energy: -108.14586317 Energy decrease: 0.00166964 ====================================================================== Norm of residual vector: 0.26506872 Convergence: 0.27310903 CPU time [min]: 15.412 Wall time [min]: 4.216 Iteration 14 CI energy: -108.15935079 Energy decrease: 0.01348762 ====================================================================== Norm of residual vector: 0.03318612 Convergence: 0.00359917 CPU time [min]: 15.497 Wall time [min]: 4.240 Iteration 15 CI energy: -108.45640831 Energy decrease: 0.29705752 ====================================================================== Norm of residual vector: 0.01929975 Convergence: 0.03896563 CPU time [min]: 15.581 Wall time [min]: 4.263 Iteration 16 CI energy: -108.45737744 Energy decrease: 0.00096913 ====================================================================== Norm of residual vector: 0.01357842 Convergence: 0.02378441 CPU time [min]: 15.673 Wall time [min]: 4.287 Iteration 17 CI energy: -108.45772352 Energy decrease: 0.00034608 ====================================================================== Norm of residual vector: 0.01182838 Convergence: 0.01823360 CPU time [min]: 15.764 Wall time [min]: 4.311 Iteration 18 CI energy: -108.45791469 Energy decrease: 0.00019118 ====================================================================== Complex root in matrix diagonalization. Norm of residual vector: 0.01637060 Convergence: 0.01034041 CPU time [min]: 15.853 Wall time [min]: 4.335 Iteration 19 CI energy: -108.45770450 Energy decrease: 0.00021020 ====================================================================== Norm of residual vector: 0.00840534 Convergence: 0.00511547 CPU time [min]: 15.941 Wall time [min]: 4.360 Iteration 20 CI energy: -108.45799128 Energy decrease: 0.00028678 ====================================================================== Norm of residual vector: 0.0000E+00 Convergence: 1.2815E-04 CPU time [min]: 16.026 Wall time [min]: 4.384 Iteration 21 CI energy: -108.45799130 Energy decrease: 0.00000003 ====================================================================== Iteration has converged in 21 steps. Final results: Total LR-CCSD energy [au]: -108.457991303232 Excitation energy [eV]: 25.4102 Excitation energy [cm^-1]: 204946.89 Absorption wavelength [nm]: 48.79 Spin multiplicity: 3 Starting right-hand LR-CC iteration for root 11 ... ====================================================================== Norm of residual vector: 0.35809330 Convergence: 1.00000000 CPU time [min]: 16.113 Wall time [min]: 4.407 Iteration 1 CI energy: -108.10256118 Energy decrease: 1.28923678 ====================================================================== Norm of residual vector: 0.35813785 Convergence: 0.04137909 CPU time [min]: 16.203 Wall time [min]: 4.430 Iteration 2 CI energy: -108.10281571 Energy decrease: 0.00025453 ====================================================================== Norm of residual vector: 0.41144525 Convergence: 0.54558555 CPU time [min]: 16.283 Wall time [min]: 4.453 Iteration 3 CI energy: -108.16104109 Energy decrease: 0.05822538 ====================================================================== Norm of residual vector: 0.36837518 Convergence: 0.19603456 CPU time [min]: 16.365 Wall time [min]: 4.476 Iteration 4 CI energy: -108.10883526 Energy decrease: 0.05220583 ====================================================================== Norm of residual vector: 0.36882638 Convergence: 0.06846405 CPU time [min]: 16.447 Wall time [min]: 4.499 Iteration 5 CI energy: -108.10944093 Energy decrease: 0.00060568 ====================================================================== Norm of residual vector: 0.37289845 Convergence: 0.25202917 CPU time [min]: 16.530 Wall time [min]: 4.522 Iteration 6 CI energy: -108.12145517 Energy decrease: 0.01201423 ====================================================================== Norm of residual vector: 0.37249849 Convergence: 0.01948811 CPU time [min]: 16.613 Wall time [min]: 4.546 Iteration 7 CI energy: -108.12139078 Energy decrease: 0.00006439 ====================================================================== Norm of residual vector: 0.38045994 Convergence: 0.30915040 CPU time [min]: 16.697 Wall time [min]: 4.569 Iteration 8 CI energy: -108.13308778 Energy decrease: 0.01169700 ====================================================================== Norm of residual vector: 0.36337814 Convergence: 0.26972246 CPU time [min]: 16.781 Wall time [min]: 4.593 Iteration 9 CI energy: -108.10513089 Energy decrease: 0.02795689 ====================================================================== Norm of residual vector: 0.36597668 Convergence: 0.26714394 CPU time [min]: 16.865 Wall time [min]: 4.616 Iteration 10 CI energy: -108.12993652 Energy decrease: 0.02480563 ====================================================================== Norm of residual vector: 0.36871384 Convergence: 0.10405355 CPU time [min]: 16.948 Wall time [min]: 4.640 Iteration 11 CI energy: -108.13169998 Energy decrease: 0.00176346 ====================================================================== Norm of residual vector: 0.36407303 Convergence: 0.32012267 CPU time [min]: 17.031 Wall time [min]: 4.663 Iteration 12 CI energy: -108.10356512 Energy decrease: 0.02813486 ====================================================================== Norm of residual vector: 0.36825339 Convergence: 0.09088230 CPU time [min]: 17.123 Wall time [min]: 4.687 Iteration 13 CI energy: -108.14595231 Energy decrease: 0.04238720 ====================================================================== Norm of residual vector: 0.37877882 Convergence: 0.09586564 CPU time [min]: 17.215 Wall time [min]: 4.711 Iteration 14 CI energy: -108.14969093 Energy decrease: 0.00373861 ====================================================================== Norm of residual vector: 0.38988640 Convergence: 0.21326456 CPU time [min]: 17.305 Wall time [min]: 4.735 Iteration 15 CI energy: -108.15839628 Energy decrease: 0.00870535 ====================================================================== Norm of residual vector: 0.39067649 Convergence: 0.01515445 CPU time [min]: 17.395 Wall time [min]: 4.758 Iteration 16 CI energy: -108.15845499 Energy decrease: 0.00005872 ====================================================================== Norm of residual vector: 0.39135584 Convergence: 0.08722272 CPU time [min]: 17.482 Wall time [min]: 4.782 Iteration 17 CI energy: -108.16058776 Energy decrease: 0.00213277 ====================================================================== Norm of residual vector: 0.38786510 Convergence: 0.23304384 CPU time [min]: 17.569 Wall time [min]: 4.806 Iteration 18 CI energy: -108.14971571 Energy decrease: 0.01087205 ====================================================================== Norm of residual vector: 0.38773992 Convergence: 0.02363638 CPU time [min]: 17.653 Wall time [min]: 4.830 Iteration 19 CI energy: -108.14984467 Energy decrease: 0.00012896 ====================================================================== Norm of residual vector: 0.38974293 Convergence: 0.07504816 CPU time [min]: 17.746 Wall time [min]: 4.855 Iteration 20 CI energy: -108.15075283 Energy decrease: 0.00090816 ====================================================================== Norm of residual vector: 0.39060965 Convergence: 0.10445326 CPU time [min]: 17.837 Wall time [min]: 4.879 Iteration 21 CI energy: -108.15211819 Energy decrease: 0.00136536 ====================================================================== Norm of residual vector: 0.38508780 Convergence: 0.09169629 CPU time [min]: 17.925 Wall time [min]: 4.903 Iteration 22 CI energy: -108.15119066 Energy decrease: 0.00092753 ====================================================================== Norm of residual vector: 0.39093723 Convergence: 0.04643367 CPU time [min]: 18.011 Wall time [min]: 4.927 Iteration 23 CI energy: -108.15393237 Energy decrease: 0.00274170 ====================================================================== Norm of residual vector: 0.39187270 Convergence: 0.09739966 CPU time [min]: 18.104 Wall time [min]: 4.952 Iteration 24 CI energy: -108.15244561 Energy decrease: 0.00148675 ====================================================================== Norm of residual vector: 0.39231551 Convergence: 0.01937500 CPU time [min]: 18.194 Wall time [min]: 4.976 Iteration 25 CI energy: -108.15252278 Energy decrease: 0.00007716 ====================================================================== Norm of residual vector: 0.39182167 Convergence: 0.05430654 CPU time [min]: 18.281 Wall time [min]: 5.001 Iteration 26 CI energy: -108.15202681 Energy decrease: 0.00049597 ====================================================================== Norm of residual vector: 0.38996212 Convergence: 0.17770066 CPU time [min]: 18.376 Wall time [min]: 5.025 Iteration 27 CI energy: -108.15968425 Energy decrease: 0.00765743 ====================================================================== Norm of residual vector: 0.35258060 Convergence: 0.45666428 CPU time [min]: 18.466 Wall time [min]: 5.050 Iteration 28 CI energy: -108.17563291 Energy decrease: 0.01594866 ====================================================================== Norm of residual vector: 0.38619522 Convergence: 0.18612162 CPU time [min]: 18.553 Wall time [min]: 5.074 Iteration 29 CI energy: -108.13505282 Energy decrease: 0.04058009 ====================================================================== Complex root in matrix diagonalization. Norm of residual vector: 0.37682448 Convergence: 0.07060427 CPU time [min]: 18.647 Wall time [min]: 5.099 Iteration 30 CI energy: -108.13162653 Energy decrease: 0.00342629 ====================================================================== Complex root in matrix diagonalization. Norm of residual vector: 0.38420918 Convergence: 0.32992864 CPU time [min]: 18.736 Wall time [min]: 5.124 Iteration 31 CI energy: -108.15468048 Energy decrease: 0.02305394 ====================================================================== Complex root in matrix diagonalization. Norm of residual vector: 0.37663146 Convergence: 0.20504305 CPU time [min]: 18.831 Wall time [min]: 5.149 Iteration 32 CI energy: -108.16923902 Energy decrease: 0.01455855 ====================================================================== Complex root in matrix diagonalization. Norm of residual vector: 0.39561218 Convergence: 0.10796435 CPU time [min]: 18.922 Wall time [min]: 5.174 Iteration 33 CI energy: -108.15218711 Energy decrease: 0.01705192 ====================================================================== Complex root in matrix diagonalization. Norm of residual vector: 0.37928838 Convergence: 0.09101646 CPU time [min]: 19.034 Wall time [min]: 5.204 Iteration 34 CI energy: -108.16355919 Energy decrease: 0.01137208 ====================================================================== Complex root in matrix diagonalization. Norm of residual vector: 0.36889293 Convergence: 0.06459863 CPU time [min]: 19.146 Wall time [min]: 5.235 Iteration 35 CI energy: -108.16638387 Energy decrease: 0.00282468 ====================================================================== Complex root in matrix diagonalization. Norm of residual vector: 0.34839268 Convergence: 0.17486434 CPU time [min]: 19.265 Wall time [min]: 5.267 Iteration 36 CI energy: -108.18101620 Energy decrease: 0.01463233 ====================================================================== Complex root in matrix diagonalization. Norm of residual vector: 0.41307079 Convergence: 0.18790869 CPU time [min]: 19.379 Wall time [min]: 5.298 Iteration 37 CI energy: -108.14594151 Energy decrease: 0.03507469 ====================================================================== Complex root in matrix diagonalization. Norm of residual vector: 0.41992432 Convergence: 0.05195838 CPU time [min]: 19.490 Wall time [min]: 5.329 Iteration 38 CI energy: -108.14555688 Energy decrease: 0.00038463 ====================================================================== Complex root in matrix diagonalization. Norm of residual vector: 0.41096636 Convergence: 0.02251743 CPU time [min]: 19.595 Wall time [min]: 5.357 Iteration 39 CI energy: -108.14467258 Energy decrease: 0.00088430 ====================================================================== Complex root in matrix diagonalization. Norm of residual vector: 0.43180732 Convergence: 0.03791540 CPU time [min]: 19.692 Wall time [min]: 5.383 Iteration 40 CI energy: -108.14204159 Energy decrease: 0.00263099 ====================================================================== Complex root in matrix diagonalization. Norm of residual vector: 0.41700045 Convergence: 0.06421066 CPU time [min]: 19.784 Wall time [min]: 5.408 Iteration 41 CI energy: -108.13951848 Energy decrease: 0.00252311 ====================================================================== Complex root in matrix diagonalization. Norm of residual vector: 0.34910028 Convergence: 0.40287938 CPU time [min]: 19.879 Wall time [min]: 5.434 Iteration 42 CI energy: -108.17840821 Energy decrease: 0.03888973 ====================================================================== Complex root in matrix diagonalization. Norm of residual vector: 0.36457381 Convergence: 0.05255404 CPU time [min]: 19.979 Wall time [min]: 5.459 Iteration 43 CI energy: -108.17648297 Energy decrease: 0.00192524 ====================================================================== Complex root in matrix diagonalization. Norm of residual vector: 0.36943128 Convergence: 0.12771001 CPU time [min]: 20.072 Wall time [min]: 5.485 Iteration 44 CI energy: -108.13852521 Energy decrease: 0.03795777 ====================================================================== Complex root in matrix diagonalization. Norm of residual vector: 0.37682173 Convergence: 0.06750595 CPU time [min]: 20.170 Wall time [min]: 5.510 Iteration 45 CI energy: -108.16945352 Energy decrease: 0.03092831 ====================================================================== Complex root in matrix diagonalization. Norm of residual vector: 0.38970373 Convergence: 0.03242841 CPU time [min]: 20.270 Wall time [min]: 5.536 Iteration 46 CI energy: -108.16509967 Energy decrease: 0.00435385 ====================================================================== Complex root in matrix diagonalization. Norm of residual vector: 0.35043418 Convergence: 0.02966474 CPU time [min]: 20.363 Wall time [min]: 5.562 Iteration 47 CI energy: -108.16616585 Energy decrease: 0.00106617 ====================================================================== Complex root in matrix diagonalization. Norm of residual vector: 0.40254023 Convergence: 0.19245148 CPU time [min]: 20.460 Wall time [min]: 5.587 Iteration 48 CI energy: -108.15762599 Energy decrease: 0.00853986 ====================================================================== Complex root in matrix diagonalization. Norm of residual vector: 0.43856361 Convergence: 0.09591634 CPU time [min]: 20.559 Wall time [min]: 5.613 Iteration 49 CI energy: -108.16155802 Energy decrease: 0.00393203 ====================================================================== Complex root in matrix diagonalization. Norm of residual vector: 0.37534279 Convergence: 0.03523649 CPU time [min]: 20.651 Wall time [min]: 5.639 Iteration 50 CI energy: -108.16884982 Energy decrease: 0.00729181 ====================================================================== Convergence not achieved in 50 iterations! Final results: Total LR-CCSD energy [au]: -108.168849824910 Excitation energy [eV]: 33.2781 Excitation energy [cm^-1]: 268406.11 Absorption wavelength [nm]: 37.26 Spin multiplicity: 3 ************************ 2018-03-05 11:08:31 ************************* Normal termination of mrcc. **********************************************************************