********************************************************************** MRCC program system ********************************************************************** Written by Mihaly Kallay, Peter R. Nagy, David Mester, Zoltan Rolik, Gyula Samu, Jozsef Csontos, Jozsef Csoka, P. Bernat Szabo, Laszlo Gyevi-Nagy, Bence Hegely, Istvan Ladjanszki, Lorant Szegedy, Bence Ladoczki, Klara Petrov, Mate Farkas, Pal D. Mezei, and Adam Ganyecz 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: February 22, 2020 ************************ 2021-09-26 17:24:42 ************************* Executing minp... Reading input from MINP... Input file: # MCSCF-MRCC calculation for N2 with CAS(6,6) basis=cc-pVTZ calc=ccsd scftype=MCSCF occ=3,0,0,0,0,2,1,1/3,0,0,0,0,2,1,1 docc=2,0,0,0,0,2,0,0 mact=1,0,1,1,0,1,1,1 ccprog=mrcc ntrip=1 symm=b1u mem=4000MB verbosity=3 geom N N 1 R1 R1=1.77750000000000000000 #R1=1.128 Checking keyword combinations... Warning! scfalg has been set to disk! Keywords: active=none agrid=ld0006-ld0590 basis=cc-pvtz basis_sm=none basopt=off bfbasis=none bfgsmem=10 bfgstol=1.0d-3 bpcompo=0.95 bpcompv=0.98 bpdfo=0.95 bpocc=0.95 bppdo=0.95 bppdv=0.98 bpedo=0.95 bpedv=0.98 calc=ccsd ccmaxit=50 ccprog=mrcc ccsdalg=disk ccsdmkl=seq ccsdrest=off ccsdthreads=2 cctol=6 charge=0 cialg=disk ciguess=off cmpgrp=auto core=frozen corembed=off csapprox=off dboc=off dendec=cholesky dens=0 dfalg=invsqrt dfbasis_cor=none dfbasis_scf=none dfintran=ovirt dft=off dhexc=adc(2) diag=david docc=2,0,0,0,0,2,0,0 domrad=10.d0 drpaalg=fit dual=off ecp=auto edisp=off edisp_embed=off embed=off epert=none eps=0.975 excrad=0.d0 excrad_fin=0.000000000D+00 fmm=off fmmord=8 freq=off gauss=spher geom=zmat gopt=off ghost=none gtol=7 grdens=off grtol=10 hamilton=dc iface=none intalg=auto itol=10 laptol=1.d-2 lccoporder=trffirst lcorthr=normal lccrest=off lmp2dens=on lnoepso=0.d0 lnoepsv=1e-6 localcc=off localcorrsymm=off locintrf=disk mact=1,0,1,1,0,1,1,1 maxact=off maxdim=100 maxex=0 maxmicroit=100 mcscfiguess=hf mem=4000mb molden=on mpitasks=1 mulmet=0 mult= nacto=0 nactv=0 naf_cor=off naf_scf=off nafalg=albe naftyp= nchol=auto ndeps=1e-3 nstate=0 nsing=0 ntrip=1 occ=3,0,0,0,0,2,1,1/3,0,0,0,0,2,1,1 oniom=off oniom_eechg=off oniom_pcm=off optalg= optmaxit=50 optetol=1e-6 optex= 1 optgtol=1e-4 optstol=1e-3 orblocc=off orbloce=off orbloco=off orblocv=off orblocguess=cholesky osveps=1e-3 ovirt=off ovltol=1e-7 ovosnorb=80.0 pcm=off popul=off pressure=100000 pssp=off ptfreq=0.0 ptthreads=2 qscf=aughessg qmmm=off redcost_exc=off redcost_tddft=off refdet=none rest=0 rgrid=log3 rohfcore=semicanonical rohftype=standard scfalg=disk scfdamp=off scfdiis=on scfdiis_end=50 scfdiis_start=1 scfdiis_step=1 scfdtol=7 scfext=10 scfguessdens= scfiguess=sad scflshift=off scfmaxit=50 scftype=mcscf scftol=6 scspe=1.d0 scsph=1.d0 scsps=1.2d0 scspt=0.33333333333333 scspv=1.d0 spairtol=1e-4 subminp=top symm=b1u talg=occ temp=298.15 test=off theodore=off tlmo=0.999 tpao=0.94 tprint=off uncontract=off unit=angs usedisk=2 verbosity=3 wpairtol=0.100000000E-05 ************************ 2021-09-26 17:24:42 ************************* Executing integ... Allocation of 4000.0 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 0.00000000 14.003074 7 2 N 3.35898819 0.00000000 0.00000000 14.003074 7 This molecule is linear. Rotational constants [cm-1]: 0.762050742139 Point group: Dxh Computational point group: D2h Cartesian coordinates in standard orientation [bohr] 1 N 0.00000000 0.00000000 -1.67949409 2 N 0.00000000 0.00000000 1.67949409 Nuclear repulsion energy [au]: 14.587726201311 Basis set information: Maximum angular momentum: f Maximum number of contracted Gaussians: 4 Maximum number of primitive Gaussians: 10 Spherical harmonic GTOs are used. 1 N cc-pvtz [ 10s 5p 2d 1f | 4s 3p 2d 1f ] 2 N cc-pvtz [ 10s 5p 2d 1f | 4s 3p 2d 1f ] Basis functions: 1 2 3 4 5 6 7 8 9 10 0 1N1s 1N2s 1N3s 1N4s 1N1pz 1N1py 1N1px 1N2pz 1N2py 1N2px 1 1N3pz 1N3py 1N3px 1N1d-2 1N1d-1 1N1d0 1N1d+1 1N1d+2 1N2d-2 1N2d-1 2 1N2d0 1N2d+1 1N2d+2 1N1f-3 1N1f-2 1N1f-1 1N1f0 1N1f+1 1N1f+2 1N1f+3 3 2N1s 2N2s 2N3s 2N4s 2N1pz 2N1py 2N1px 2N2pz 2N2py 2N2px 4 2N3pz 2N3py 2N3px 2N1d-2 2N1d-1 2N1d0 2N1d+1 2N1d+2 2N2d-2 2N2d-1 5 2N2d0 2N2d+1 2N2d+2 2N1f-3 2N1f-2 2N1f-1 2N1f0 2N1f+1 2N1f+2 2N1f+3 Maximum number of basis functions per shell: 10 Total number of basis functions: 60 Generating atomic densities for the SCF calculation... CPU time [min]: 0.015 Wall time [min]: 0.003 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 13 B1g 3 B2g 7 B3g 7 Au 3 B1u 13 B2u 7 B3u 7 Calculation of overlap integrals... CPU time [min]: 0.021 Wall time [min]: 0.004 Calculation of the square root of the overlap matrix... Minimum eigenvalue of the overlap matrix: 0.644968E-02 CPU time [min]: 0.022 Wall time [min]: 0.004 Calculation of kinetic energy integrals... CPU time [min]: 0.022 Wall time [min]: 0.004 Calculation of nuclear attraction integrals... CPU time [min]: 0.022 Wall time [min]: 0.004 Calculation of prescreening integrals... CPU time [min]: 0.029 Wall time [min]: 0.004 Calculation of two-electron integrals... 2% done. 27% done. 61% done. 100% done. CPU time [min]: 0.085 Wall time [min]: 0.011 ************************ 2021-09-26 17:24:43 ************************* 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-05 tolerance in density deviation 0.100000E-06 @scfsetup: maximum number of iterations: 50 @scfsetup: restricted open shell hf calc standard orbitals @scfsetup: starting scf from superposition of atomic densities @scfsetup: occupation set: by user in MINP @scfsetup: the forced occuapation is ALPHA OCC: 3 0 0 0 0 2 1 1 BETA OCC: 3 0 0 0 0 2 1 1 @scfsetup: diis runs from iteration: 1 @scfsetup: diis runs to iteration: 50 @scfsetup: diis runs in every iteration Allocation of 4000.0 Mbytes of memory... ====================================================================== ITERATION STEP 1 CPU time [min]: 0.002 Wall time [min]: 0.002 Gradient norm: 1.0584E+00 RMS of total difference density: 0.02669879762673 RMS of open-shell difference density: 0.00000000000000 Gap [au]: 0.38402387 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 -108.4165219375419724 [AU] ====================================================================== ITERATION STEP 2 CPU time [min]: 0.004 Wall time [min]: 0.002 Gradient norm: 6.7084E-02 DIIS is running in this iteration step. RMS of [F,P]: 0.00563920570031 RMS of total difference density: 0.00547009655016 RMS of open-shell difference density: 0.00000000000000 Gap [au]: 0.37888394 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 -108.4906079473869482 [AU] ====================================================================== ITERATION STEP 3 CPU time [min]: 0.006 Wall time [min]: 0.003 Gradient norm: 1.3817E-02 DIIS is running in this iteration step. RMS of [F,P]: 0.00098448914559 RMS of total difference density: 0.00117994156594 RMS of open-shell difference density: 0.00000000000000 Gap [au]: 0.37964494 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 -108.4924338602853169 [AU] ====================================================================== ITERATION STEP 4 CPU time [min]: 0.008 Wall time [min]: 0.003 Gradient norm: 3.4048E-03 DIIS is running in this iteration step. RMS of [F,P]: 0.00025757410007 RMS of total difference density: 0.00049095197879 RMS of open-shell difference density: 0.00000000000000 Gap [au]: 0.37949513 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 -108.4925316269885229 [AU] ====================================================================== ITERATION STEP 5 CPU time [min]: 0.010 Wall time [min]: 0.003 Gradient norm: 6.4718E-04 DIIS is running in this iteration step. RMS of [F,P]: 0.00003891303317 RMS of total difference density: 0.00008086852248 RMS of open-shell difference density: 0.00000000000000 Gap [au]: 0.37950052 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 -108.4925412782114194 [AU] ====================================================================== ITERATION STEP 6 CPU time [min]: 0.012 Wall time [min]: 0.004 Gradient norm: 9.9502E-05 DIIS is running in this iteration step. RMS of [F,P]: 0.00000616603675 RMS of total difference density: 0.00001278013099 RMS of open-shell difference density: 0.00000000000000 Gap [au]: 0.37950520 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 -108.4925415030090079 [AU] ====================================================================== ITERATION STEP 7 CPU time [min]: 0.014 Wall time [min]: 0.004 Gradient norm: 1.2139E-05 DIIS is running in this iteration step. RMS of [F,P]: 0.00000094905241 RMS of total difference density: 0.00000133676324 RMS of open-shell difference density: 0.00000000000000 Gap [au]: 0.37950546 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 -108.4925415077727564 [AU] ====================================================================== ITERATION STEP 8 CPU time [min]: 0.016 Wall time [min]: 0.004 Gradient norm: 4.4848E-06 DIIS is running in this iteration step. RMS of [F,P]: 0.00000019603309 RMS of total difference density: 0.00000031048269 RMS of open-shell difference density: 0.00000000000000 Gap [au]: 0.37950576 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 -108.4925415078558046 [AU] ====================================================================== ITERATION STEP 9 CPU time [min]: 0.018 Wall time [min]: 0.005 Gradient norm: 4.6245E-07 DIIS is running in this iteration step. RMS of [F,P]: 0.00000002391532 RMS of total difference density: 0.00000003611455 RMS of open-shell difference density: 0.00000000000000 Gap [au]: 0.37950582 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 9 IS -108.4925415078619437 [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: -108.4925415078619437 [AU] Orbital energies [au]: Irrep Alpha Beta 1 Ag -15.815921 -15.815921 2 B1u -15.815497 -15.815497 3 Ag -1.144902 -1.144902 4 B1u -0.944795 -0.944795 5 Ag -0.527266 -0.527266 6 B2u -0.437556 -0.437556 7 B3u -0.437556 -0.437556 8 B3g -0.058050 -0.058050 9 B2g -0.058050 -0.058050 10 B1u 0.112185 0.112185 11 B1u 0.561439 0.561439 12 B2u 0.608974 0.608974 13 B3u 0.608974 0.608974 14 Ag 0.618040 0.618040 15 B3g 0.681405 0.681405 16 B2g 0.681405 0.681405 17 Ag 0.700856 0.700856 18 B1u 1.022081 1.022081 19 B2u 1.068050 1.068050 20 B3u 1.068050 1.068050 21 Ag 1.135035 1.135035 22 B1g 1.135035 1.135035 23 Au 1.314994 1.314994 24 B1u 1.314994 1.314994 25 Ag 1.462001 1.462001 26 B3g 1.645603 1.645603 27 B2g 1.645603 1.645603 28 B1u 1.976650 1.976650 29 Ag 3.041714 3.041714 30 B2u 3.096797 3.096797 31 B3u 3.096797 3.096797 32 B3g 3.212528 3.212528 33 B2g 3.212528 3.212528 34 B1u 3.553459 3.553459 35 B3u 3.916431 3.916431 36 B2u 3.916431 3.916431 37 Ag 3.958333 3.958333 38 Ag 4.050009 4.050009 39 B1g 4.050009 4.050009 40 B2u 4.153524 4.153524 41 B3u 4.153524 4.153524 42 B3g 4.181888 4.181888 43 B2g 4.181888 4.181888 44 B1u 4.293308 4.293308 45 Au 4.293308 4.293308 46 B2g 4.529188 4.529188 47 B3g 4.529188 4.529188 48 Ag 4.710056 4.710056 49 B1g 4.710056 4.710056 50 B1u 4.715815 4.715815 51 B3u 4.777917 4.777917 52 B2u 4.777917 4.777917 53 Au 4.813557 4.813557 54 B1u 4.813557 4.813557 55 Ag 5.096944 5.096944 56 B2g 5.225201 5.225201 57 B3g 5.225201 5.225201 58 B1u 5.737205 5.737205 59 Ag 5.889642 5.889642 60 B1u 6.523200 6.523200 RETURNING FROM SCF ALGORITHM ====================================================================== ************************ 2021-09-26 17:24:43 ************************* 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-05 tolerance in density deviation 0.100000E-06 @scfsetup: maximum number of iterations: 50 @scfsetup: Multiconfigurational Self-Consistent Field @scfsetup: restarting scf from MOCOEF file @scfsetup: occupation set: by user in MINP @scfsetup: the forced occuapation is @scfsetup: diis runs from iteration: 1 @scfsetup: diis runs to iteration: 50 @scfsetup: diis runs in every iteration Allocation of 4000.0 Mbytes of memory... ====================================================================== ITERATION STEP 1 CPU time [min]: 0.002 Wall time [min]: 0.002 Gap [au]: 0.00000000 *** MCSCF ENERGY IN STEP 1 IS -108.7510229967566318 [AU] ====================================================================== ITERATION STEP 2 CPU time [min]: 0.023 Wall time [min]: 0.012 Gradient norm: 1.7068E-01 ********************************************************************** Calculating trust region step... Calculating initial trial vectors... Microiteration 1 Norm of the residual vector: 2.12557E-01 Microiteration 2 Norm of the residual vector: 1.74152E-01 Microiteration 3 Norm of the residual vector: 3.34488E-02 Microiteration 4 Norm of the residual vector: 1.00872E-02 Microiteration 5 Norm of the residual vector: 2.37013E-03 Microiteration 6 Norm of the residual vector: 5.56813E-04 Microiteration 7 Norm of the residual vector: 1.25304E-04 Microiteration 8 Norm of the residual vector: 2.43582E-05 Microiteration 9 Norm of the residual vector: 1.20959E-04 Microiteration 10 Norm of the residual vector: 1.20881E-04 Microiteration 11 Norm of the residual vector: 2.91195E-05 Microiteration 12 Norm of the residual vector: 3.71713E-06 Microiteration 13 Norm of the residual vector: 6.19721E-07 Trust region step has converged! ********************************************************************** Starting line search... SCF energy in microiteration 1 is -108.7998344649240750 [AU] Augemented Hessian step has been accepted! ********************************************************************** RMS of occupied difference density: 0.01197858049331 RMS of active difference density: 0.01500810401994 Gap [au]: 0.00000000 *** MCSCF ENERGY IN STEP 2 IS -108.7998344649240750 [AU] ====================================================================== ITERATION STEP 3 CPU time [min]: 0.083 Wall time [min]: 0.028 Gradient norm: 7.3580E-02 ********************************************************************** Calculating trust region step... Calculating initial trial vectors... Microiteration 1 Norm of the residual vector: 1.45075E-01 Microiteration 2 Norm of the residual vector: 6.62231E-02 Microiteration 3 Norm of the residual vector: 4.17383E-02 Microiteration 4 Norm of the residual vector: 1.25232E-02 Microiteration 5 Norm of the residual vector: 4.25744E-03 Microiteration 6 Norm of the residual vector: 1.38539E-03 Microiteration 7 Norm of the residual vector: 4.74853E-04 Microiteration 8 Norm of the residual vector: 2.62766E-04 Microiteration 9 Norm of the residual vector: 2.38315E-04 Microiteration 10 Norm of the residual vector: 5.62919E-05 Microiteration 11 Norm of the residual vector: 1.45774E-05 Microiteration 12 Norm of the residual vector: 3.38538E-06 Microiteration 13 Norm of the residual vector: 4.17520E-06 Microiteration 14 Norm of the residual vector: 7.39478E-07 Trust region step has converged! ********************************************************************** Starting line search... SCF energy in microiteration 1 is -108.8163328265312515 [AU] Augemented Hessian step has been accepted! ********************************************************************** RMS of occupied difference density: 0.01546193349446 RMS of active difference density: 0.00418044088061 Gap [au]: 0.00000000 *** MCSCF ENERGY IN STEP 3 IS -108.8163328265312515 [AU] ====================================================================== ITERATION STEP 4 CPU time [min]: 0.146 Wall time [min]: 0.045 Gradient norm: 1.2228E-02 ********************************************************************** Calculating trust region step... Calculating initial trial vectors... Microiteration 1 Norm of the residual vector: 2.92107E-01 Microiteration 2 Norm of the residual vector: 3.12297E-02 Microiteration 3 Norm of the residual vector: 3.44029E-02 Microiteration 4 Norm of the residual vector: 3.39670E-02 Microiteration 5 Norm of the residual vector: 1.43969E-02 Microiteration 6 Norm of the residual vector: 3.97220E-03 Microiteration 7 Norm of the residual vector: 1.49673E-03 Microiteration 8 Norm of the residual vector: 6.17316E-04 Microiteration 9 Norm of the residual vector: 1.47819E-04 Microiteration 10 Norm of the residual vector: 2.46411E-05 Microiteration 11 Norm of the residual vector: 6.36055E-06 Microiteration 12 Norm of the residual vector: 2.19016E-06 Microiteration 13 Norm of the residual vector: 5.82600E-07 Trust region step has converged! ********************************************************************** Starting line search... SCF energy in microiteration 1 is -108.8125322383214666 [AU] SCF energy in microiteration 2 is -108.8167215602988023 [AU] Augemented Hessian step has been accepted! ********************************************************************** RMS of occupied difference density: 0.00551540770533 RMS of active difference density: 0.00112219200485 Gap [au]: 0.00000000 *** MCSCF ENERGY IN STEP 4 IS -108.8167215602988023 [AU] ====================================================================== ITERATION STEP 5 CPU time [min]: 0.227 Wall time [min]: 0.073 Gradient norm: 7.4260E-03 ********************************************************************** Calculating trust region step... Calculating initial trial vectors... Microiteration 1 Norm of the residual vector: 1.07331E-01 Microiteration 2 Norm of the residual vector: 2.61669E-02 Microiteration 3 Norm of the residual vector: 6.86772E-03 Microiteration 4 Norm of the residual vector: 2.43294E-03 Microiteration 5 Norm of the residual vector: 1.27634E-03 Microiteration 6 Norm of the residual vector: 6.81111E-04 Microiteration 7 Norm of the residual vector: 2.95093E-04 Microiteration 8 Norm of the residual vector: 1.12609E-04 Microiteration 9 Norm of the residual vector: 4.70557E-05 Microiteration 10 Norm of the residual vector: 4.59040E-05 Microiteration 11 Norm of the residual vector: 4.20360E-05 Microiteration 12 Norm of the residual vector: 2.32270E-05 Microiteration 13 Norm of the residual vector: 6.54787E-06 Microiteration 14 Norm of the residual vector: 1.49846E-06 Microiteration 15 Norm of the residual vector: 3.90911E-07 Trust region step has converged! ********************************************************************** Starting line search... SCF energy in microiteration 1 is -108.8166034215600035 [AU] SCF energy in microiteration 2 is -108.8167979688010263 [AU] Augemented Hessian step has been accepted! ********************************************************************** RMS of occupied difference density: 0.00145623249068 RMS of active difference density: 0.00011928471436 Gap [au]: 0.00000000 *** MCSCF ENERGY IN STEP 5 IS -108.8167979688010263 [AU] ====================================================================== ITERATION STEP 6 CPU time [min]: 0.313 Wall time [min]: 0.102 Gradient norm: 1.8387E-03 ********************************************************************** Calculating trust region step... Calculating initial trial vectors... Microiteration 1 Norm of the residual vector: 5.30563E-02 Microiteration 2 Norm of the residual vector: 7.43077E-03 Microiteration 3 Norm of the residual vector: 1.01818E-02 Microiteration 4 Norm of the residual vector: 2.16586E-02 Microiteration 5 Norm of the residual vector: 6.38330E-03 Microiteration 6 Norm of the residual vector: 4.67249E-03 Microiteration 7 Norm of the residual vector: 6.90449E-04 Microiteration 8 Norm of the residual vector: 5.16916E-04 Microiteration 9 Norm of the residual vector: 9.46038E-05 Microiteration 10 Norm of the residual vector: 7.32851E-05 Microiteration 11 Norm of the residual vector: 4.95825E-05 Microiteration 12 Norm of the residual vector: 7.94047E-06 Microiteration 13 Norm of the residual vector: 3.76726E-06 Microiteration 14 Norm of the residual vector: 7.57269E-07 Trust region step has converged! ********************************************************************** Starting line search... SCF energy in microiteration 1 is -108.8167792301780139 [AU] SCF energy in microiteration 2 is -108.8168069312502269 [AU] Augemented Hessian step has been accepted! ********************************************************************** RMS of occupied difference density: 0.00075832494668 RMS of active difference density: 0.00018501792150 Gap [au]: 0.00000000 *** MCSCF ENERGY IN STEP 6 IS -108.8168069312502269 [AU] ====================================================================== ITERATION STEP 7 CPU time [min]: 0.396 Wall time [min]: 0.130 Gradient norm: 1.0229E-03 ********************************************************************** Calculating trust region step... Calculating initial trial vectors... Microiteration 1 Norm of the residual vector: 2.20486E-02 Microiteration 2 Norm of the residual vector: 1.57173E-03 Microiteration 3 Norm of the residual vector: 2.44258E-03 Microiteration 4 Norm of the residual vector: 9.73935E-04 Microiteration 5 Norm of the residual vector: 2.12641E-03 Microiteration 6 Norm of the residual vector: 6.37731E-04 Microiteration 7 Norm of the residual vector: 3.78434E-04 Microiteration 8 Norm of the residual vector: 1.06094E-04 Microiteration 9 Norm of the residual vector: 5.05570E-05 Microiteration 10 Norm of the residual vector: 1.36291E-05 Microiteration 11 Norm of the residual vector: 4.76102E-06 Microiteration 12 Norm of the residual vector: 1.78018E-06 Microiteration 13 Norm of the residual vector: 3.17424E-07 Trust region step has converged! ********************************************************************** Starting line search... SCF energy in microiteration 1 is -108.8168051059375188 [AU] SCF energy in microiteration 2 is -108.8168086434591260 [AU] Augemented Hessian step has been accepted! ********************************************************************** RMS of occupied difference density: 0.00025900350261 RMS of active difference density: 0.00001684462819 Gap [au]: 0.00000000 *** MCSCF ENERGY IN STEP 7 IS -108.8168086434591260 [AU] ====================================================================== ITERATION STEP 8 CPU time [min]: 0.476 Wall time [min]: 0.158 Gradient norm: 5.3956E-04 ********************************************************************** Calculating Newton-step... Microiteration 1 Norm of the residual vector: 5.39556E-04 Microiteration 2 Norm of the residual vector: 3.36876E-04 Microiteration 3 Norm of the residual vector: 1.05919E-04 Microiteration 4 Norm of the residual vector: 2.56783E-05 Microiteration 5 Norm of the residual vector: 1.30556E-05 Microiteration 6 Norm of the residual vector: 3.63089E-06 Microiteration 7 Norm of the residual vector: 8.86741E-07 Newton-step has converged! ********************************************************************** RMS of occupied difference density: 0.00009795279779 RMS of active difference density: 0.00002528243990 Gap [au]: 0.00000000 *** MCSCF ENERGY IN STEP 8 IS -108.8168092265568418 [AU] ====================================================================== ITERATION STEP 9 CPU time [min]: 0.513 Wall time [min]: 0.172 Gradient norm: 4.5403E-05 ********************************************************************** Calculating Newton-step... Microiteration 1 Norm of the residual vector: 4.54028E-05 Microiteration 2 Norm of the residual vector: 2.31381E-05 Microiteration 3 Norm of the residual vector: 9.18767E-06 Microiteration 4 Norm of the residual vector: 2.43556E-06 Microiteration 5 Norm of the residual vector: 1.09870E-06 Microiteration 6 Norm of the residual vector: 4.95141E-07 Newton-step has converged! ********************************************************************** RMS of occupied difference density: 0.00000879018515 RMS of active difference density: 0.00000384428987 Gap [au]: 0.00000000 *** MCSCF ENERGY IN STEP 9 IS -108.8168092284259529 [AU] ====================================================================== ITERATION STEP 10 CPU time [min]: 0.547 Wall time [min]: 0.184 Gradient norm: 6.1627E-06 ********************************************************************** Calculating Newton-step... Microiteration 1 Norm of the residual vector: 6.16275E-06 Microiteration 2 Norm of the residual vector: 2.44687E-06 Microiteration 3 Norm of the residual vector: 1.00832E-06 Microiteration 4 Norm of the residual vector: 2.78867E-07 Newton-step has converged! ********************************************************************** RMS of occupied difference density: 0.00000091293889 RMS of active difference density: 0.00000049051821 Gap [au]: 0.00000000 *** MCSCF ENERGY IN STEP 10 IS -108.8168092284521435 [AU] ====================================================================== ITERATION STEP 11 CPU time [min]: 0.576 Wall time [min]: 0.196 Gradient norm: 7.2649E-07 ********************************************************************** Calculating Newton-step... Microiteration 1 Norm of the residual vector: 7.26486E-07 Microiteration 2 Norm of the residual vector: 2.78831E-07 Microiteration 3 Norm of the residual vector: 1.74983E-07 Microiteration 4 Norm of the residual vector: 3.43146E-08 Newton-step has converged! ********************************************************************** RMS of occupied difference density: 0.00000012259414 RMS of active difference density: 0.00000006056854 Gap [au]: 0.00000000 *** MCSCF ENERGY IN STEP 11 IS -108.8168092284525983 [AU] ====================================================================== ITERATION STEP 12 CPU time [min]: 0.616 Wall time [min]: 0.213 Gradient norm: 8.5106E-08 ********************************************************************** Calculating Newton-step... Microiteration 1 Norm of the residual vector: 8.51063E-08 Newton-step has converged! ********************************************************************** RMS of occupied difference density: 0.00000000000000 RMS of active difference density: 0.00000000000000 Gap [au]: 0.00000000 *** MCSCF ENERGY IN STEP 12 IS -108.8168092284525983 [AU] ====================================================================== SUCCESS... THE SCF ITERATION HAS CONVERGED! ***FINAL MCSCF ENERGY: -108.8168092284525983 [AU] Orbital energies [au]: Irrep Alpha Beta 1 Ag -15.660821 -15.660821 2 B1u -15.660665 -15.660665 3 Ag -1.032706 -1.032706 4 B1u -0.887360 -0.887360 5 Ag -0.530021 -0.530021 6 B2u -0.361987 -0.361987 7 B3u -0.361987 -0.361987 8 B2g -0.212387 -0.212387 9 B3g -0.212387 -0.212387 10 B1u -0.078185 -0.078185 11 B1u 0.557773 0.557773 12 B3u 0.622005 0.622005 13 B2u 0.622005 0.622005 14 Ag 0.655600 0.655600 15 B3g 0.686353 0.686353 16 B2g 0.686353 0.686353 17 Ag 0.722273 0.722273 18 B1u 1.040757 1.040757 19 B2u 1.096974 1.096974 20 B3u 1.096974 1.096974 21 Ag 1.167621 1.167621 22 B1g 1.167621 1.167621 23 B1u 1.338159 1.338159 24 Au 1.338159 1.338159 25 Ag 1.493199 1.493199 26 B2g 1.671722 1.671722 27 B3g 1.671722 1.671722 28 B1u 2.011703 2.011703 29 Ag 3.117338 3.117338 30 B3u 3.171810 3.171810 31 B2u 3.171810 3.171810 32 B2g 3.287902 3.287902 33 B3g 3.287902 3.287902 34 B1u 3.620322 3.620322 35 B2u 3.963758 3.963758 36 B3u 3.963758 3.963758 37 Ag 4.006877 4.006877 38 Ag 4.099647 4.099647 39 B1g 4.099647 4.099647 40 B3u 4.206808 4.206808 41 B2u 4.206808 4.206808 42 B2g 4.234222 4.234222 43 B3g 4.234222 4.234222 44 B1u 4.340269 4.340269 45 Au 4.340269 4.340269 46 B2g 4.581693 4.581693 47 B3g 4.581693 4.581693 48 B1u 4.778487 4.778487 49 Ag 4.787627 4.787627 50 B1g 4.787627 4.787627 51 B2u 4.851355 4.851355 52 B3u 4.851355 4.851355 53 B1u 4.890844 4.890844 54 Au 4.890844 4.890844 55 Ag 5.171559 5.171559 56 B3g 5.289809 5.289809 57 B2g 5.289809 5.289809 58 B1u 5.801343 5.801343 59 Ag 5.967277 5.967277 60 B1u 6.602663 6.602663 RETURNING FROM SCF ALGORITHM ====================================================================== ************************ 2021-09-26 17:24:57 ************************* Executing ovirt... ovirt, the routine of orbital optimization and integral transformation zo 26 sep 2021 17:24:57 CEST memory = 4000 Mb 524288000 8 byte word mrccboot = T scftype = mcscf localcc = off core = frozen ovirt = off ccprog = mrcc dfnbasis = 0 dfbasis_cor =none lmp2dens = on dens = 0 verblev = 3 task = 4 epsilon = 0.975000000000000 lmp2= on localNO = F localMP2 = F localMP2_TEST = F LMP2_shortcut = F FOCKTR = T Allocated memory: 4000 Mb onbasis= 60 RHF calculation! integral transforamtion: AOs ------ MOs # of basis functions, # of int. blocks 60 1 100 % second part 100 % integral transformation is completed! CPU and WC time 1.44 0.41 AOs -> MOs occupied and 1 -1.0669118512 2 -0.9065414457 3 -0.5283165148 4 -0.4089879183 5 -0.4089879173 virtual energies 6 -0.0193797437 7 -0.0193797328 8 0.1925776155 9 0.5435755527 10 0.6162624079 11 0.6162624168 12 0.6375680668 13 0.6809608434 14 0.6809608456 15 0.7192070528 16 1.0359971705 17 1.0893392910 18 1.0893392913 19 1.1548149147 20 1.1548149148 21 1.3338132274 22 1.3338132274 23 1.4868030802 24 1.6641564338 25 1.6641564342 26 1.9935959653 27 3.0858225189 28 3.1385955710 29 3.1385955730 30 3.2545224609 31 3.2545224622 32 3.5929723091 33 3.9471090785 34 3.9471090790 35 3.9922568345 36 4.0811188048 37 4.0811188049 38 4.1864144700 39 4.1864144700 40 4.2147813466 41 4.2147813466 42 4.3261829234 43 4.3261829234 44 4.5689154914 45 4.5689154910 46 4.7590271130 47 4.7550850668 48 4.7550850669 49 4.8216211528 50 4.8216211529 51 4.8568734260 52 4.8568734260 53 5.1399829459 54 5.2602311729 55 5.2602311732 56 5.7715370796 57 5.9336126317 58 6.5720510200 inttol = 1.000000000000000E-010 10.0000000000000 Integrals are written to fort.55 zo 26 sep 2021 17:24:58 CEST ovirt terminated normally ************************ 2021-09-26 17:24:58 ************************* Executing goldstone... Generation of MRCC equations in terms of H and T... Generation of antisymmetrized Goldstone diagrams... Number of diagrams in T^1 equations: 15 Number of diagrams in T^2 equations: 38 Number of diagrams in T^3 equations: 54 Number of diagrams in T^4 equations: 81 Number of diagrams in T^5 equations: 106 Number of diagrams in T^6 equations: 142 Number of diagrams in T^7 equations: 175 Number of diagrams in T^8 equations: 215 Translation of diagrams to factorized equations... Number of restricted diagrams in T^1 equations: 60 Number of restricted diagrams in T^2 equations: 438 Number of restricted diagrams in T^3 equations: 1174 Number of restricted diagrams in T^4 equations: 2399 Number of restricted diagrams in T^5 equations: 4063 Number of restricted diagrams in T^6 equations: 6312 Number of restricted diagrams in T^7 equations: 6813 Number of restricted diagrams in T^8 equations: 3731 Optimizing intermediate calculation... Optimizing right-hand EOMCC calculation... Number of floating-point operations per iteration step: 9.1762E+10 Probable CPU time per iteration step (hours): 0.92 Required memory (Mbytes): 1049.6 Number of intermediates: 15754 Number of intermediates to be stored: 6525 Length of intermediate file (Mbytes): 5263.3 ************************ 2021-09-26 17:25:13 ************************* Executing xmrcc... ********************************************************************** MRCC( 2 ) calculation Allocation of1049.6 Mbytes of memory... Number of spinorbitals: 116 Number of alpha electrons: 5 Number of beta electrons: 5 Number of active particles: 6 Number of active holes: 6 z-component of spin: 0.0 Spatial symmetry: 6 Convergence criterion: 1.0E-06 Spatial symmetry of ground state: 1 Construction of occupation graphs... Number of 0 -fold excitations: 0 Number of 1 -fold excitations: 92 Number of 2 -fold excitations: 12790 Number of 3 -fold excitations: 151436 Number of 4 -fold excitations: 548804 Number of 5 -fold excitations: 713356 Number of 6 -fold excitations: 335604 Number of 7 -fold excitations: 51618 Number of 8 -fold excitations: 1760 Total number of configurations: 1815460 Number of ground state excitations: Number of 0 -fold excitations: 1 Number of 1 -fold excitations: 86 Number of 2 -fold excitations: 12867 Number of 3 -fold excitations: 151404 Number of 4 -fold excitations: 549707 Number of 5 -fold excitations: 711162 Number of 6 -fold excitations: 337105 Number of 7 -fold excitations: 51318 Number of 8 -fold excitations: 1810 Total number of configurations: 1815460 Calculation of coupling coefficients... Length of intermediate file (Mbytes): 4669.4 ====================================================================== ====================================================================== Memory requirements /Mbyte/: Minimal Optimal Real*8: 237.9111 298.9404 Integer: 632.4901 Total: 870.4012 931.4305 ************************ 2021-09-26 17:29:51 ************************* Executing mrcc... ********************************************************************** LR-MRCCSD calculation OpenMP parallel version is running. Number of CPU cores: 12 Allocation of 298.9 Mbytes of memory... Number of spinorbitals: 116 Number of alpha electrons: 5 Number of beta electrons: 5 Number of active particles: 6 Number of active holes: 6 z-component of spin: 0.0 Spatial symmetry: 6 Convergence criterion: 1.0E-06 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: 86 Number of 2-fold excitations: 12867 Number of 3-fold excitations: 151404 Number of 4-fold excitations: 549707 Number of 5-fold excitations: 711162 Number of 6-fold excitations: 337105 Number of 7-fold excitations: 51318 Number of 8-fold excitations: 1810 Total number of determinants: 1815460 Number of excitations for irrep 6: Number of 0-fold excitations: 0 Number of 1-fold excitations: 92 Number of 2-fold excitations: 12790 Number of 3-fold excitations: 151436 Number of 4-fold excitations: 548804 Number of 5-fold excitations: 713356 Number of 6-fold excitations: 335604 Number of 7-fold excitations: 51618 Number of 8-fold excitations: 1760 Total number of determinants: 1815460 Calculation of coupling coefficients... Initial cluster amplitudes are generated. Length of intermediate file (Mbytes): 4669.4 Reading integral list from unit 55... Sorting integrals... Energy of reference determinant [au]: -108.470218041491 Calculation of diagonal elements of Hamiltonian... Calculation of MP denominators... Starting CC iteration... ====================================================================== Norm of residual vector: 1.34383074 CPU time [min]: 79.076 Wall time [min]: 6.852 Iteration 1 CC energy: -109.30166265 Energy decrease: 0.83144461 ====================================================================== Norm of residual vector: 1.32034483 CPU time [min]: 157.834 Wall time [min]: 13.592 Iteration 2 CC energy: -108.99043442 Energy decrease: 0.31122822 ====================================================================== Norm of residual vector: 0.36044020 CPU time [min]: 237.326 Wall time [min]: 20.393 Iteration 3 CC energy: -109.05036945 Energy decrease: 0.05993503 ====================================================================== Norm of residual vector: 0.17533834 CPU time [min]: 316.863 Wall time [min]: 27.197 Iteration 4 CC energy: -109.07072328 Energy decrease: 0.02035383 ====================================================================== Norm of residual vector: 0.13287689 CPU time [min]: 396.404 Wall time [min]: 34.002 Iteration 5 CC energy: -109.08186555 Energy decrease: 0.01114226 ====================================================================== Norm of residual vector: 0.07778164 CPU time [min]: 475.831 Wall time [min]: 40.797 Iteration 6 CC energy: -109.08696555 Energy decrease: 0.00510001 ====================================================================== Norm of residual vector: 0.05560578 CPU time [min]: 555.365 Wall time [min]: 47.602 Iteration 7 CC energy: -109.09642374 Energy decrease: 0.00945819 ====================================================================== Norm of residual vector: 0.04995199 CPU time [min]: 635.063 Wall time [min]: 54.421 Iteration 8 CC energy: -109.10006014 Energy decrease: 0.00363640 ====================================================================== Norm of residual vector: 0.03518224 CPU time [min]: 714.838 Wall time [min]: 61.246 Iteration 9 CC energy: -109.09961018 Energy decrease: 0.00044996 ====================================================================== Norm of residual vector: 0.02301665 CPU time [min]: 794.626 Wall time [min]: 68.071 Iteration 10 CC energy: -109.09937666 Energy decrease: 0.00023352 ====================================================================== Norm of residual vector: 0.01231581 CPU time [min]: 874.505 Wall time [min]: 74.905 Iteration 11 CC energy: -109.09934697 Energy decrease: 0.00002969 ====================================================================== Norm of residual vector: 0.00790133 CPU time [min]: 954.367 Wall time [min]: 81.737 Iteration 12 CC energy: -109.09942712 Energy decrease: 0.00008015 ====================================================================== Norm of residual vector: 0.00471670 CPU time [min]: 1034.224 Wall time [min]: 88.568 Iteration 13 CC energy: -109.09933550 Energy decrease: 0.00009162 ====================================================================== Norm of residual vector: 0.00343260 CPU time [min]: 1114.320 Wall time [min]: 95.420 Iteration 14 CC energy: -109.09920027 Energy decrease: 0.00013523 ====================================================================== Norm of residual vector: 0.00173140 CPU time [min]: 1194.342 Wall time [min]: 102.265 Iteration 15 CC energy: -109.09918683 Energy decrease: 0.00001344 ====================================================================== Norm of residual vector: 0.00094517 CPU time [min]: 1274.332 Wall time [min]: 109.107 Iteration 16 CC energy: -109.09924820 Energy decrease: 0.00006137 ====================================================================== Norm of residual vector: 0.00055511 CPU time [min]: 1354.540 Wall time [min]: 115.968 Iteration 17 CC energy: -109.09926080 Energy decrease: 0.00001260 ====================================================================== Norm of residual vector: 0.00032886 CPU time [min]: 1434.664 Wall time [min]: 122.822 Iteration 18 CC energy: -109.09926060 Energy decrease: 0.00000020 ====================================================================== Norm of residual vector: 0.00019803 CPU time [min]: 1514.792 Wall time [min]: 129.676 Iteration 19 CC energy: -109.09925485 Energy decrease: 0.00000575 ====================================================================== Norm of residual vector: 0.00010412 CPU time [min]: 1595.012 Wall time [min]: 136.538 Iteration 20 CC energy: -109.09925367 Energy decrease: 0.00000118 ====================================================================== Norm of residual vector: 0.00005645 CPU time [min]: 1675.177 Wall time [min]: 143.395 Iteration 21 CC energy: -109.09925474 Energy decrease: 0.00000107 ====================================================================== Norm of residual vector: 0.00003007 CPU time [min]: 1755.163 Wall time [min]: 150.237 Iteration 22 CC energy: -109.09925460 Energy decrease: 0.00000013 ====================================================================== Norm of residual vector: 0.00001517 CPU time [min]: 1835.208 Wall time [min]: 157.084 Iteration 23 CC energy: -109.09925432 Energy decrease: 0.00000029 ====================================================================== Norm of residual vector: 0.00000877 CPU time [min]: 1915.412 Wall time [min]: 163.944 Iteration 24 CC energy: -109.09925411 Energy decrease: 0.00000021 ====================================================================== Norm of residual vector: 0.00000473 CPU time [min]: 1995.645 Wall time [min]: 170.807 Iteration 25 CC energy: -109.09925414 Energy decrease: 0.00000003 ====================================================================== Norm of residual vector: 0.00000261 CPU time [min]: 2076.031 Wall time [min]: 177.683 Iteration 26 CC energy: -109.09925419 Energy decrease: 0.00000005 ====================================================================== Norm of residual vector: 0.00000146 CPU time [min]: 2156.682 Wall time [min]: 184.581 Iteration 27 CC energy: -109.09925420 Energy decrease: 0.00000001 ====================================================================== Norm of residual vector: 0.00000070 CPU time [min]: 2237.117 Wall time [min]: 191.460 Iteration 28 CC energy: -109.09925420 Energy decrease: 1.6478E-09 ====================================================================== Iteration has converged in 28 steps. Final results: Total MRCCSD energy [au]: -109.099254202298 Spin multiplicity: 1 Starting right-hand LR-CC iteration for root 2 ... ====================================================================== Norm of residual vector: 0.57772881 Convergence: 1.00000000 CPU time [min]: 2383.274 Wall time [min]: 203.942 Iteration 1 CI energy: -108.94518576 Energy decrease: 0.15406845 ====================================================================== Norm of residual vector: 0.43006242 Convergence: 0.44534650 CPU time [min]: 2529.826 Wall time [min]: 216.441 Iteration 2 CI energy: -108.95920308 Energy decrease: 0.01401732 ====================================================================== Norm of residual vector: 0.67448636 Convergence: 0.33106672 CPU time [min]: 2676.523 Wall time [min]: 228.952 Iteration 3 CI energy: -108.94356050 Energy decrease: 0.01564258 ====================================================================== Norm of residual vector: 0.51636476 Convergence: 0.07153500 CPU time [min]: 2823.349 Wall time [min]: 241.474 Iteration 4 CI energy: -108.95531856 Energy decrease: 0.01175807 ====================================================================== Norm of residual vector: 0.52425820 Convergence: 0.00567325 CPU time [min]: 2970.352 Wall time [min]: 254.011 Iteration 5 CI energy: -108.95534321 Energy decrease: 0.00002464 ====================================================================== Norm of residual vector: 0.55715485 Convergence: 0.09037660 CPU time [min]: 3117.419 Wall time [min]: 266.553 Iteration 6 CI energy: -108.96918287 Energy decrease: 0.01383966 ====================================================================== Norm of residual vector: 0.25424897 Convergence: 0.11369011 CPU time [min]: 3264.399 Wall time [min]: 279.088 Iteration 7 CI energy: -109.00184976 Energy decrease: 0.03266689 ====================================================================== Norm of residual vector: 0.28128446 Convergence: 0.13748766 CPU time [min]: 3411.521 Wall time [min]: 291.634 Iteration 8 CI energy: -109.06314277 Energy decrease: 0.06129301 ====================================================================== Norm of residual vector: 0.12114676 Convergence: 0.09193636 CPU time [min]: 3558.714 Wall time [min]: 304.186 Iteration 9 CI energy: -109.08138799 Energy decrease: 0.01824521 ====================================================================== Norm of residual vector: 0.06384333 Convergence: 0.03661945 CPU time [min]: 3705.920 Wall time [min]: 316.739 Iteration 10 CI energy: -109.07091764 Energy decrease: 0.01047034 ====================================================================== Norm of residual vector: 0.02938720 Convergence: 0.02185014 CPU time [min]: 3853.127 Wall time [min]: 329.292 Iteration 11 CI energy: -109.07220581 Energy decrease: 0.00128816 ====================================================================== Norm of residual vector: 0.01983461 Convergence: 0.01402575 CPU time [min]: 4000.390 Wall time [min]: 341.850 Iteration 12 CI energy: -109.07184281 Energy decrease: 0.00036300 ====================================================================== Norm of residual vector: 0.01181990 Convergence: 0.00756970 CPU time [min]: 4147.646 Wall time [min]: 354.407 Iteration 13 CI energy: -109.07172193 Energy decrease: 0.00012088 ====================================================================== Norm of residual vector: 0.00707705 Convergence: 0.00419705 CPU time [min]: 4295.076 Wall time [min]: 366.978 Iteration 14 CI energy: -109.07113170 Energy decrease: 0.00059024 ====================================================================== Complex root in matrix diagonalization. Norm of residual vector: 0.00426510 Convergence: 0.00251446 CPU time [min]: 4442.584 Wall time [min]: 379.556 Iteration 15 CI energy: -109.07126010 Energy decrease: 0.00012840 ====================================================================== Norm of residual vector: 0.00265518 Convergence: 0.00156028 CPU time [min]: 4590.153 Wall time [min]: 392.145 Iteration 16 CI energy: -109.07147035 Energy decrease: 0.00021025 ====================================================================== Norm of residual vector: 0.00164890 Convergence: 0.00088682 CPU time [min]: 4737.610 Wall time [min]: 404.720 Iteration 17 CI energy: -109.07144454 Energy decrease: 0.00002581 ====================================================================== Norm of residual vector: 0.00103024 Convergence: 0.00067164 CPU time [min]: 4885.125 Wall time [min]: 417.300 Iteration 18 CI energy: -109.07146689 Energy decrease: 0.00002234 ====================================================================== Norm of residual vector: 0.00068344 Convergence: 0.00042751 CPU time [min]: 5032.799 Wall time [min]: 429.892 Iteration 19 CI energy: -109.07147777 Energy decrease: 0.00001088 ====================================================================== Complex root in matrix diagonalization. Norm of residual vector: 0.00047163 Convergence: 0.00027453 CPU time [min]: 5180.633 Wall time [min]: 442.499 Iteration 20 CI energy: -109.07145359 Energy decrease: 0.00002419 ====================================================================== Norm of residual vector: 0.00029652 Convergence: 0.00018014 CPU time [min]: 5328.287 Wall time [min]: 455.090 Iteration 21 CI energy: -109.07147679 Energy decrease: 0.00002320 ====================================================================== Norm of residual vector: 0.00019279 Convergence: 0.00011897 CPU time [min]: 5476.050 Wall time [min]: 467.690 Iteration 22 CI energy: -109.07146087 Energy decrease: 0.00001592 ====================================================================== Norm of residual vector: 0.00010722 Convergence: 0.00007318 CPU time [min]: 5623.899 Wall time [min]: 480.298 Iteration 23 CI energy: -109.07146088 Energy decrease: 0.00000002 ====================================================================== Norm of residual vector: 0.06349516 Convergence: 0.00109240 CPU time [min]: 5771.809 Wall time [min]: 492.910 Iteration 24 CI energy: -109.01072035 Energy decrease: 0.06074053 ====================================================================== Norm of residual vector: 0.02549898 Convergence: 0.01725769 CPU time [min]: 5919.652 Wall time [min]: 505.517 Iteration 25 CI energy: -109.01069082 Energy decrease: 0.00002953 ====================================================================== Complex root in matrix diagonalization. Norm of residual vector: 0.01369149 Convergence: 0.00968759 CPU time [min]: 6067.476 Wall time [min]: 518.122 Iteration 26 CI energy: -109.01052314 Energy decrease: 0.00016767 ====================================================================== Norm of residual vector: 0.00827145 Convergence: 0.00532397 CPU time [min]: 6215.377 Wall time [min]: 530.733 Iteration 27 CI energy: -109.01070561 Energy decrease: 0.00018246 ====================================================================== Norm of residual vector: 0.00459710 Convergence: 0.00297441 CPU time [min]: 6363.380 Wall time [min]: 543.354 Iteration 28 CI energy: -109.01073334 Energy decrease: 0.00002773 ====================================================================== Complex root in matrix diagonalization. Norm of residual vector: 0.00268578 Convergence: 0.00190288 CPU time [min]: 6511.540 Wall time [min]: 555.988 Iteration 29 CI energy: -109.01088435 Energy decrease: 0.00015101 ====================================================================== Norm of residual vector: 0.00152413 Convergence: 0.00097465 CPU time [min]: 6659.805 Wall time [min]: 568.630 Iteration 30 CI energy: -109.01081375 Energy decrease: 0.00007059 ====================================================================== Norm of residual vector: 0.00089181 Convergence: 0.00062366 CPU time [min]: 6808.088 Wall time [min]: 581.273 Iteration 31 CI energy: -109.01084683 Energy decrease: 0.00003308 ====================================================================== Complex root in matrix diagonalization. Norm of residual vector: 0.00053094 Convergence: 0.00034810 CPU time [min]: 6956.295 Wall time [min]: 593.910 Iteration 32 CI energy: -109.01086301 Energy decrease: 0.00001618 ====================================================================== Complex root in matrix diagonalization. Norm of residual vector: 0.00031309 Convergence: 0.00020438 CPU time [min]: 7104.560 Wall time [min]: 606.552 Iteration 33 CI energy: -109.01086154 Energy decrease: 0.00000147 ====================================================================== Norm of residual vector: 0.00018100 Convergence: 0.00010296 CPU time [min]: 7253.079 Wall time [min]: 619.215 Iteration 34 CI energy: -109.01085424 Energy decrease: 0.00000730 ====================================================================== Norm of residual vector: 0.00009524 Convergence: 0.00005556 CPU time [min]: 7401.448 Wall time [min]: 631.867 Iteration 35 CI energy: -109.01085663 Energy decrease: 0.00000239 ====================================================================== Norm of residual vector: 0.00005523 Convergence: 0.00003263 CPU time [min]: 7549.785 Wall time [min]: 644.514 Iteration 36 CI energy: -109.01085683 Energy decrease: 0.00000020 ====================================================================== Complex root in matrix diagonalization. Norm of residual vector: 0.00003223 Convergence: 0.00001859 CPU time [min]: 7697.989 Wall time [min]: 657.150 Iteration 37 CI energy: -109.01085709 Energy decrease: 0.00000026 ====================================================================== Norm of residual vector: 0.00001931 Convergence: 0.00001433 CPU time [min]: 7846.297 Wall time [min]: 669.795 Iteration 38 CI energy: -109.01085623 Energy decrease: 0.00000086 ====================================================================== Norm of residual vector: 0.00001154 Convergence: 0.00000815 CPU time [min]: 7995.044 Wall time [min]: 682.478 Iteration 39 CI energy: -109.01085659 Energy decrease: 0.00000036 ====================================================================== Norm of residual vector: 0.00000686 Convergence: 0.00000405 CPU time [min]: 8143.890 Wall time [min]: 695.169 Iteration 40 CI energy: -109.01085665 Energy decrease: 0.00000006 ====================================================================== Norm of residual vector: 0.00000381 Convergence: 0.00000198 CPU time [min]: 8292.771 Wall time [min]: 707.862 Iteration 41 CI energy: -109.01085656 Energy decrease: 0.00000009 ====================================================================== Norm of residual vector: 0.00000206 Convergence: 0.00000114 CPU time [min]: 8441.624 Wall time [min]: 720.553 Iteration 42 CI energy: -109.01085653 Energy decrease: 0.00000003 ====================================================================== Norm of residual vector: 0.0000E+00 Convergence: 6.7961E-07 CPU time [min]: 8590.407 Wall time [min]: 733.238 Iteration 43 CI energy: -109.01085651 Energy decrease: 0.00000002 ====================================================================== Iteration has converged in 43 steps. Final results: Total LR-MRCCSD energy [au]: -109.010856507903 Excitation energy [eV]: 2.4054 Excitation energy [cm^-1]: 19401.05 Absorption wavelength [nm]: 515.44 Spin multiplicity: 3 ************************ 2021-09-27 05:43:07 ************************* Normal termination of mrcc. **********************************************************************