********************************************************************** 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 ************************ 2021-11-22 07:28:04 ************************* Executing minp... Reading input from MINP... Input file: basis=cc-pVDZ calc=ccsd scftype=RHF scfmaxit=128 scftol=15 mem=300MB mult=1 core=0 ccsdthreads=1 ptthreads=1 cctol=15 ccprog=mrcc symm=off verbosity=3 dens=2 unit=angs geom Ne Checking keyword combinations... Keywords: active=none agrid=ld0006-ld0590 basis=cc-pvdz basis_sm=none basopt=off bfbasis=none bfgsmem=10 bfgstol=1.0d-3 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 ccsdalg=disk ccsdmkl=seq ccsdrest=off ccsdthreads=1 cctol=15 charge=0 cialg=disk ciguess=off cmpgrp=auto core=corr corembed=off csapprox=off dboc=off dendec=cholesky dens=2 dfalg=invsqrt dfbasis_cor=none dfbasis_scf=none dfintran=ovirt dft=off dhexc=adc(2) diag=david docc= 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=19 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= maxact=off maxdim=100 maxex=0 maxmicroit=100 mcscfiguess=hf mem=300mb molden=on mpitasks=1 mulmet=0 mult=1 nacto=0 nactv=0 naf_cor=off naf_scf=off nafalg=albe naftyp= nchol=auto ndeps=1e-3 nstate=1 nsing=0 ntrip=0 occ= oniom=off oniom_eechg=off oniom_pcm=off optalg= optmaxit=50 optetol=1e-6 optex= 0 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=mulli pressure=100000 pssp=off ptfreq=0.0 ptthreads=1 qscf=off qmmm=off redcost_exc=off redcost_tddft=off refdet=none rest=0 rgrid=log3 rohfcore=semicanonical rohftype=standard scfalg=auto scfdamp=off scfdiis=on scfdiis_end=128 scfdiis_start=1 scfdiis_step=1 scfdtol=16 scfext=10 scfguessdens= scfiguess=sad scflshift=off scfmaxit=128 scftype=rhf scftol=15 scspe=1.d0 scsph=1.d0 scsps=1.2d0 scspt=0.33333333333333 scspv=1.d0 spairtol=1e-4 subminp=top symm=0 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 ************************ 2021-11-22 07:28:10 ************************* Executing integ... Allocation of 300.0 Mbytes of memory... Number of atoms: 1 Charge: 0 Number of electrons: 10 Number of core electrons: 2 Spin multiplicity: 1 Cartesian coordinates [bohr] Atomic mass [AMU] Z 1 Ne 0.00000000 0.00000000 0.00000000 19.992436 10 This molecule is a spherical top. Rotational constants [cm-1]: Point group: Oh Computational point group: C1 Cartesian coordinates in standard orientation [bohr] 1 Ne 0.00000000 0.00000000 0.00000000 Nuclear repulsion energy [au]: 0.000000000000 Basis set information: Maximum angular momentum: d Maximum number of contracted Gaussians: 3 Maximum number of primitive Gaussians: 9 Spherical harmonic GTOs are used. 1 Ne cc-pvdz [ 9s 4p 1d | 3s 2p 1d ] Basis functions: 1 2 3 4 5 6 7 8 9 10 0 1Ne1s 1Ne2s 1Ne3s 1Ne1pz 1Ne1py 1Ne1px 1Ne2pz 1Ne2py 1Ne2px 1Ne1d-2 1 1Ne1d-1 1Ne1d0 1Ne1d+1 1Ne1d+2 Maximum number of basis functions per shell: 6 Total number of basis functions: 14 Generating atomic densities for the SCF calculation... CPU time [min]: 0.008 Wall time [min]: 0.205 Character table for point group C1: E A 1 Number of basis functions per irrep: A 14 Calculation of overlap integrals... CPU time [min]: 0.009 Wall time [min]: 0.206 Calculation of the square root of the overlap matrix... Minimum eigenvalue of the overlap matrix: 0.499794E-01 CPU time [min]: 0.009 Wall time [min]: 0.206 Calculation of kinetic energy integrals... CPU time [min]: 0.009 Wall time [min]: 0.206 Calculation of dipole moment integrals... CPU time [min]: 0.009 Wall time [min]: 0.206 Calculation of second moment integrals... CPU time [min]: 0.009 Wall time [min]: 0.206 Calculation of third moment integrals... CPU time [min]: 0.009 Wall time [min]: 0.206 Calculation of nuclear attraction integrals... CPU time [min]: 0.009 Wall time [min]: 0.206 Calculation of prescreening integrals... CPU time [min]: 0.009 Wall time [min]: 0.206 Calculation of two-electron integrals... 19% done. 100% done. CPU time [min]: 0.009 Wall time [min]: 0.206 ************************ 2021-11-22 07:28:30 ************************* Executing scf... @scfsetup: integrals taken from disk mrcc/integ binary format @scfsetup: calculating on full matrices not using symmetry adapted basis @scfsetup: diis switched on @scfsetup: number of steps to extrapolate from 10 @scfsetup: tolerance in energy deviation 0.100000E-14 tolerance in density deviation 0.100000E-15 @scfsetup: maximum number of iterations: 128 @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: 128 @scfsetup: diis runs in every iteration Allocation of 300.0 Mbytes of memory... ====================================================================== ITERATION STEP 1 CPU time [min]: 0.004 Wall time [min]: 0.005 Gradient norm: 4.5549E-01 RMS of difference density: 0.05000826061274 Gap [au]: 2.55831394 ALPHA OCC: 5 BETA OCC: 5 ***HARTREE-FOCK ENERGY IN STEP 1 IS -128.4531052235132620 [AU] ====================================================================== ITERATION STEP 2 CPU time [min]: 0.006 Wall time [min]: 0.007 Gradient norm: 2.4568E-01 DIIS is running in this iteration step. RMS of [F,P]: 0.02301482042861 RMS of difference density: 0.02546876971198 Gap [au]: 2.51214031 ALPHA OCC: 5 BETA OCC: 5 ***HARTREE-FOCK ENERGY IN STEP 2 IS -128.4822414531028869 [AU] ====================================================================== ITERATION STEP 3 CPU time [min]: 0.007 Wall time [min]: 0.008 Gradient norm: 1.0697E-01 DIIS is running in this iteration step. RMS of [F,P]: 0.01016992097072 RMS of difference density: 0.00746039458263 Gap [au]: 2.52664830 ALPHA OCC: 5 BETA OCC: 5 ***HARTREE-FOCK ENERGY IN STEP 3 IS -128.4874368102854305 [AU] ====================================================================== ITERATION STEP 4 CPU time [min]: 0.007 Wall time [min]: 0.010 Gradient norm: 4.4695E-03 DIIS is running in this iteration step. RMS of [F,P]: 0.00022867066272 RMS of difference density: 0.00031773422562 Gap [au]: 2.52667775 ALPHA OCC: 5 BETA OCC: 5 ***HARTREE-FOCK ENERGY IN STEP 4 IS -128.4887748666319567 [AU] ====================================================================== ITERATION STEP 5 CPU time [min]: 0.008 Wall time [min]: 0.011 Gradient norm: 7.3625E-05 DIIS is running in this iteration step. RMS of [F,P]: 0.00000508615174 RMS of difference density: 0.00000755453262 Gap [au]: 2.52665462 ALPHA OCC: 5 BETA OCC: 5 ***HARTREE-FOCK ENERGY IN STEP 5 IS -128.4887755512672811 [AU] ====================================================================== ITERATION STEP 6 CPU time [min]: 0.008 Wall time [min]: 0.012 Gradient norm: 2.1950E-07 DIIS is running in this iteration step. RMS of [F,P]: 0.00000001102258 RMS of difference density: 0.00000000244217 Gap [au]: 2.52665498 ALPHA OCC: 5 BETA OCC: 5 ***HARTREE-FOCK ENERGY IN STEP 6 IS -128.4887755517408152 [AU] ====================================================================== ITERATION STEP 7 CPU time [min]: 0.009 Wall time [min]: 0.013 Gradient norm: 1.3182E-10 DIIS is running in this iteration step. RMS of [F,P]: 0.00000000001038 RMS of difference density: 0.00000000000596 Gap [au]: 2.52665498 ALPHA OCC: 5 BETA OCC: 5 ***HARTREE-FOCK ENERGY IN STEP 7 IS -128.4887755517408436 [AU] ====================================================================== ITERATION STEP 8 CPU time [min]: 0.009 Wall time [min]: 0.014 Gradient norm: 2.6466E-14 DIIS is running in this iteration step. RMS of [F,P]: 0.00000000000000 RMS of difference density: 0.00000000000000 Gap [au]: 2.52665498 ALPHA OCC: 5 BETA OCC: 5 ***HARTREE-FOCK ENERGY IN STEP 8 IS -128.4887755517408436 [AU] ====================================================================== ITERATION STEP 9 CPU time [min]: 0.010 Wall time [min]: 0.015 Gradient norm: 2.9478E-14 DIIS is running in this iteration step. RMS of [F,P]: 0.00000000000000 RMS of difference density: 0.00000000000000 Gap [au]: 2.52665498 ALPHA OCC: 5 BETA OCC: 5 ***HARTREE-FOCK ENERGY IN STEP 9 IS -128.4887755517408152 [AU] ====================================================================== ITERATION STEP 10 CPU time [min]: 0.011 Wall time [min]: 0.017 Gradient norm: 2.6557E-14 DIIS is running in this iteration step. RMS of [F,P]: 0.00000000000000 RMS of difference density: 0.00000000000000 Gap [au]: 2.52665498 ALPHA OCC: 5 BETA OCC: 5 ***HARTREE-FOCK ENERGY IN STEP 10 IS -128.4887755517408436 [AU] ====================================================================== ITERATION STEP 11 CPU time [min]: 0.011 Wall time [min]: 0.018 Gradient norm: 1.7703E-14 DIIS is running in this iteration step. RMS of [F,P]: 0.00000000000000 RMS of difference density: 0.00000000000000 Gap [au]: 2.52665498 ALPHA OCC: 5 BETA OCC: 5 ***HARTREE-FOCK ENERGY IN STEP 11 IS -128.4887755517408721 [AU] ====================================================================== ITERATION STEP 12 CPU time [min]: 0.012 Wall time [min]: 0.019 Gradient norm: 1.5985E-14 DIIS is running in this iteration step. RMS of [F,P]: 0.00000000000000 RMS of difference density: 0.00000000000000 Gap [au]: 2.52665498 ALPHA OCC: 5 BETA OCC: 5 ***HARTREE-FOCK ENERGY IN STEP 12 IS -128.4887755517408436 [AU] ====================================================================== ITERATION STEP 13 CPU time [min]: 0.013 Wall time [min]: 0.020 Gradient norm: 1.9753E-14 DIIS is running in this iteration step. RMS of [F,P]: 0.00000000000000 RMS of difference density: 0.00000000000000 Gap [au]: 2.52665498 ALPHA OCC: 5 BETA OCC: 5 ***HARTREE-FOCK ENERGY IN STEP 13 IS -128.4887755517408436 [AU] ====================================================================== ITERATION STEP 14 CPU time [min]: 0.014 Wall time [min]: 0.022 Gradient norm: 5.7504E-14 DIIS is running in this iteration step. RMS of [F,P]: 0.00000000000000 RMS of difference density: 0.00000000000001 Gap [au]: 2.52665498 ALPHA OCC: 5 BETA OCC: 5 ***HARTREE-FOCK ENERGY IN STEP 14 IS -128.4887755517408436 [AU] ====================================================================== ITERATION STEP 15 CPU time [min]: 0.015 Wall time [min]: 0.023 Gradient norm: 1.8178E-13 DIIS is running in this iteration step. RMS of [F,P]: 0.00000000000001 RMS of difference density: 0.00000000000001 Gap [au]: 2.52665498 ALPHA OCC: 5 BETA OCC: 5 ***HARTREE-FOCK ENERGY IN STEP 15 IS -128.4887755517408721 [AU] ====================================================================== ITERATION STEP 16 CPU time [min]: 0.015 Wall time [min]: 0.025 Gradient norm: 9.5505E-15 DIIS is running in this iteration step. RMS of [F,P]: 0.00000000000000 RMS of difference density: 0.00000000000000 Gap [au]: 2.52665498 ALPHA OCC: 5 BETA OCC: 5 ***HARTREE-FOCK ENERGY IN STEP 16 IS -128.4887755517408721 [AU] ====================================================================== ITERATION STEP 17 CPU time [min]: 0.015 Wall time [min]: 0.026 Gradient norm: 2.4716E-14 DIIS is running in this iteration step. RMS of [F,P]: 0.00000000000000 RMS of difference density: 0.00000000000000 Gap [au]: 2.52665498 ALPHA OCC: 5 BETA OCC: 5 ***HARTREE-FOCK ENERGY IN STEP 17 IS -128.4887755517408436 [AU] ====================================================================== ITERATION STEP 18 CPU time [min]: 0.016 Wall time [min]: 0.028 Gradient norm: 1.1754E-14 DIIS is running in this iteration step. RMS of [F,P]: 0.00000000000000 RMS of difference density: 0.00000000000000 Gap [au]: 2.52665498 ALPHA OCC: 5 BETA OCC: 5 ***HARTREE-FOCK ENERGY IN STEP 18 IS -128.4887755517408436 [AU] ====================================================================== ITERATION STEP 19 CPU time [min]: 0.016 Wall time [min]: 0.029 Gradient norm: 3.3479E-14 DIIS is running in this iteration step. RMS of [F,P]: 0.00000000000000 RMS of difference density: 0.00000000000000 Gap [au]: 2.52665498 ALPHA OCC: 5 BETA OCC: 5 ***HARTREE-FOCK ENERGY IN STEP 19 IS -128.4887755517409005 [AU] ====================================================================== ITERATION STEP 20 CPU time [min]: 0.017 Wall time [min]: 0.030 Gradient norm: 2.2180E-14 DIIS is running in this iteration step. RMS of [F,P]: 0.00000000000000 RMS of difference density: 0.00000000000000 Gap [au]: 2.52665498 ALPHA OCC: 5 BETA OCC: 5 ***HARTREE-FOCK ENERGY IN STEP 20 IS -128.4887755517408436 [AU] ====================================================================== ITERATION STEP 21 CPU time [min]: 0.018 Wall time [min]: 0.032 Gradient norm: 3.0377E-14 DIIS is running in this iteration step. RMS of [F,P]: 0.00000000000000 RMS of difference density: 0.00000000000000 Gap [au]: 2.52665498 ALPHA OCC: 5 BETA OCC: 5 ***HARTREE-FOCK ENERGY IN STEP 21 IS -128.4887755517408436 [AU] ====================================================================== ITERATION STEP 22 CPU time [min]: 0.018 Wall time [min]: 0.033 Gradient norm: 2.5642E-14 DIIS is running in this iteration step. RMS of [F,P]: 0.00000000000000 RMS of difference density: 0.00000000000000 Gap [au]: 2.52665498 ALPHA OCC: 5 BETA OCC: 5 ***HARTREE-FOCK ENERGY IN STEP 22 IS -128.4887755517408436 [AU] ====================================================================== ITERATION STEP 23 CPU time [min]: 0.019 Wall time [min]: 0.034 Gradient norm: 2.4930E-14 DIIS is running in this iteration step. RMS of [F,P]: 0.00000000000000 RMS of difference density: 0.00000000000000 Gap [au]: 2.52665498 ALPHA OCC: 5 BETA OCC: 5 ***HARTREE-FOCK ENERGY IN STEP 23 IS -128.4887755517408436 [AU] ====================================================================== ITERATION STEP 24 CPU time [min]: 0.020 Wall time [min]: 0.036 Gradient norm: 2.2377E-14 DIIS is running in this iteration step. RMS of [F,P]: 0.00000000000000 RMS of difference density: 0.00000000000000 Gap [au]: 2.52665498 ALPHA OCC: 5 BETA OCC: 5 ***HARTREE-FOCK ENERGY IN STEP 24 IS -128.4887755517408721 [AU] ====================================================================== ITERATION STEP 25 CPU time [min]: 0.021 Wall time [min]: 0.038 Gradient norm: 2.9037E-14 DIIS is running in this iteration step. RMS of [F,P]: 0.00000000000000 RMS of difference density: 0.00000000000000 Gap [au]: 2.52665498 ALPHA OCC: 5 BETA OCC: 5 ***HARTREE-FOCK ENERGY IN STEP 25 IS -128.4887755517409005 [AU] ====================================================================== ITERATION STEP 26 CPU time [min]: 0.022 Wall time [min]: 0.040 Gradient norm: 3.2518E-14 DIIS is running in this iteration step. RMS of [F,P]: 0.00000000000000 RMS of difference density: 0.00000000000000 Gap [au]: 2.52665498 ALPHA OCC: 5 BETA OCC: 5 ***HARTREE-FOCK ENERGY IN STEP 26 IS -128.4887755517408436 [AU] ====================================================================== ITERATION STEP 27 CPU time [min]: 0.022 Wall time [min]: 0.041 Gradient norm: 3.5824E-14 DIIS is running in this iteration step. RMS of [F,P]: 0.00000000000000 RMS of difference density: 0.00000000000000 Gap [au]: 2.52665498 ALPHA OCC: 5 BETA OCC: 5 ***HARTREE-FOCK ENERGY IN STEP 27 IS -128.4887755517409005 [AU] ====================================================================== ITERATION STEP 28 CPU time [min]: 0.023 Wall time [min]: 0.043 Gradient norm: 2.1410E-14 DIIS is running in this iteration step. RMS of [F,P]: 0.00000000000000 RMS of difference density: 0.00000000000000 Gap [au]: 2.52665498 ALPHA OCC: 5 BETA OCC: 5 ***HARTREE-FOCK ENERGY IN STEP 28 IS -128.4887755517408436 [AU] ====================================================================== ITERATION STEP 29 CPU time [min]: 0.024 Wall time [min]: 0.044 Gradient norm: 3.2813E-14 DIIS is running in this iteration step. RMS of [F,P]: 0.00000000000000 RMS of difference density: 0.00000000000000 Gap [au]: 2.52665498 ALPHA OCC: 5 BETA OCC: 5 ***HARTREE-FOCK ENERGY IN STEP 29 IS -128.4887755517408721 [AU] ====================================================================== ITERATION STEP 30 CPU time [min]: 0.025 Wall time [min]: 0.046 Gradient norm: 5.0521E-14 DIIS is running in this iteration step. RMS of [F,P]: 0.00000000000000 RMS of difference density: 0.00000000000000 Gap [au]: 2.52665498 ALPHA OCC: 5 BETA OCC: 5 ***HARTREE-FOCK ENERGY IN STEP 30 IS -128.4887755517408436 [AU] ====================================================================== ITERATION STEP 31 CPU time [min]: 0.026 Wall time [min]: 0.047 Gradient norm: 1.9707E-14 DIIS is running in this iteration step. RMS of [F,P]: 0.00000000000000 RMS of difference density: 0.00000000000000 Gap [au]: 2.52665498 ALPHA OCC: 5 BETA OCC: 5 ***HARTREE-FOCK ENERGY IN STEP 31 IS -128.4887755517408152 [AU] ====================================================================== ITERATION STEP 32 CPU time [min]: 0.027 Wall time [min]: 0.048 Gradient norm: 5.6059E-14 DIIS is running in this iteration step. RMS of [F,P]: 0.00000000000000 RMS of difference density: 0.00000000000000 Gap [au]: 2.52665498 ALPHA OCC: 5 BETA OCC: 5 ***HARTREE-FOCK ENERGY IN STEP 32 IS -128.4887755517408721 [AU] ====================================================================== ITERATION STEP 33 CPU time [min]: 0.028 Wall time [min]: 0.050 Gradient norm: 3.3208E-14 DIIS is running in this iteration step. RMS of [F,P]: 0.00000000000000 RMS of difference density: 0.00000000000000 Gap [au]: 2.52665498 ALPHA OCC: 5 BETA OCC: 5 ***HARTREE-FOCK ENERGY IN STEP 33 IS -128.4887755517408721 [AU] ====================================================================== ITERATION STEP 34 CPU time [min]: 0.028 Wall time [min]: 0.051 Gradient norm: 1.8364E-14 DIIS is running in this iteration step. RMS of [F,P]: 0.00000000000000 RMS of difference density: 0.00000000000000 Gap [au]: 2.52665498 ALPHA OCC: 5 BETA OCC: 5 ***HARTREE-FOCK ENERGY IN STEP 34 IS -128.4887755517408721 [AU] ====================================================================== ITERATION STEP 35 CPU time [min]: 0.029 Wall time [min]: 0.052 Gradient norm: 1.9984E-14 DIIS is running in this iteration step. RMS of [F,P]: 0.00000000000000 RMS of difference density: 0.00000000000000 Gap [au]: 2.52665498 ALPHA OCC: 5 BETA OCC: 5 ***HARTREE-FOCK ENERGY IN STEP 35 IS -128.4887755517408721 [AU] ====================================================================== ITERATION STEP 36 CPU time [min]: 0.031 Wall time [min]: 0.055 Gradient norm: 1.6375E-14 DIIS is running in this iteration step. RMS of [F,P]: 0.00000000000000 RMS of difference density: 0.00000000000000 Gap [au]: 2.52665498 ALPHA OCC: 5 BETA OCC: 5 ***HARTREE-FOCK ENERGY IN STEP 36 IS -128.4887755517408436 [AU] ====================================================================== ITERATION STEP 37 CPU time [min]: 0.032 Wall time [min]: 0.056 Gradient norm: 2.3232E-14 DIIS is running in this iteration step. RMS of [F,P]: 0.00000000000000 RMS of difference density: 0.00000000000000 Gap [au]: 2.52665498 ALPHA OCC: 5 BETA OCC: 5 ***HARTREE-FOCK ENERGY IN STEP 37 IS -128.4887755517409005 [AU] ====================================================================== ITERATION STEP 38 CPU time [min]: 0.033 Wall time [min]: 0.057 Gradient norm: 2.7546E-14 DIIS is running in this iteration step. RMS of [F,P]: 0.00000000000000 RMS of difference density: 0.00000000000000 Gap [au]: 2.52665498 ALPHA OCC: 5 BETA OCC: 5 ***HARTREE-FOCK ENERGY IN STEP 38 IS -128.4887755517408436 [AU] ====================================================================== ITERATION STEP 39 CPU time [min]: 0.033 Wall time [min]: 0.058 Gradient norm: 1.7445E-14 DIIS is running in this iteration step. RMS of [F,P]: 0.00000000000000 RMS of difference density: 0.00000000000000 Gap [au]: 2.52665498 ALPHA OCC: 5 BETA OCC: 5 ***HARTREE-FOCK ENERGY IN STEP 39 IS -128.4887755517409005 [AU] ====================================================================== ITERATION STEP 40 CPU time [min]: 0.034 Wall time [min]: 0.060 Gradient norm: 1.3922E-14 DIIS is running in this iteration step. RMS of [F,P]: 0.00000000000000 RMS of difference density: 0.00000000000000 Gap [au]: 2.52665498 ALPHA OCC: 5 BETA OCC: 5 ***HARTREE-FOCK ENERGY IN STEP 40 IS -128.4887755517408436 [AU] ====================================================================== ITERATION STEP 41 CPU time [min]: 0.035 Wall time [min]: 0.062 Gradient norm: 2.3275E-14 DIIS is running in this iteration step. RMS of [F,P]: 0.00000000000000 RMS of difference density: 0.00000000000000 Gap [au]: 2.52665498 ALPHA OCC: 5 BETA OCC: 5 ***HARTREE-FOCK ENERGY IN STEP 41 IS -128.4887755517409005 [AU] ====================================================================== ITERATION STEP 42 CPU time [min]: 0.036 Wall time [min]: 0.063 Gradient norm: 1.7337E-14 DIIS is running in this iteration step. RMS of [F,P]: 0.00000000000000 RMS of difference density: 0.00000000000000 Gap [au]: 2.52665498 ALPHA OCC: 5 BETA OCC: 5 ***HARTREE-FOCK ENERGY IN STEP 42 IS -128.4887755517408436 [AU] ====================================================================== ITERATION STEP 43 CPU time [min]: 0.038 Wall time [min]: 0.065 Gradient norm: 4.4588E-14 DIIS is running in this iteration step. RMS of [F,P]: 0.00000000000000 RMS of difference density: 0.00000000000000 Gap [au]: 2.52665498 ALPHA OCC: 5 BETA OCC: 5 ***HARTREE-FOCK ENERGY IN STEP 43 IS -128.4887755517408436 [AU] ====================================================================== ITERATION STEP 44 CPU time [min]: 0.039 Wall time [min]: 0.067 Gradient norm: 9.4778E-15 DIIS is running in this iteration step. RMS of [F,P]: 0.00000000000000 RMS of difference density: 0.00000000000000 Gap [au]: 2.52665498 ALPHA OCC: 5 BETA OCC: 5 ***HARTREE-FOCK ENERGY IN STEP 44 IS -128.4887755517408436 [AU] ====================================================================== ITERATION STEP 45 CPU time [min]: 0.039 Wall time [min]: 0.068 Gradient norm: 1.2484E-14 DIIS is running in this iteration step. RMS of [F,P]: 0.00000000000000 RMS of difference density: 0.00000000000000 Gap [au]: 2.52665498 ALPHA OCC: 5 BETA OCC: 5 ***HARTREE-FOCK ENERGY IN STEP 45 IS -128.4887755517408721 [AU] ====================================================================== ITERATION STEP 46 CPU time [min]: 0.040 Wall time [min]: 0.069 Gradient norm: 2.9257E-14 DIIS is running in this iteration step. RMS of [F,P]: 0.00000000000000 RMS of difference density: 0.00000000000000 Gap [au]: 2.52665498 ALPHA OCC: 5 BETA OCC: 5 ***HARTREE-FOCK ENERGY IN STEP 46 IS -128.4887755517408436 [AU] ====================================================================== ITERATION STEP 47 CPU time [min]: 0.041 Wall time [min]: 0.070 Gradient norm: 3.8836E-14 DIIS is running in this iteration step. RMS of [F,P]: 0.00000000000000 RMS of difference density: 0.00000000000000 Gap [au]: 2.52665498 ALPHA OCC: 5 BETA OCC: 5 ***HARTREE-FOCK ENERGY IN STEP 47 IS -128.4887755517409005 [AU] ====================================================================== ITERATION STEP 48 CPU time [min]: 0.042 Wall time [min]: 0.071 Gradient norm: 1.4645E-14 DIIS is running in this iteration step. RMS of [F,P]: 0.00000000000000 RMS of difference density: 0.00000000000000 Gap [au]: 2.52665498 ALPHA OCC: 5 BETA OCC: 5 ***HARTREE-FOCK ENERGY IN STEP 48 IS -128.4887755517408436 [AU] ====================================================================== ITERATION STEP 49 CPU time [min]: 0.042 Wall time [min]: 0.072 Gradient norm: 1.5433E-14 DIIS is running in this iteration step. RMS of [F,P]: 0.00000000000000 RMS of difference density: 0.00000000000000 Gap [au]: 2.52665498 ALPHA OCC: 5 BETA OCC: 5 ***HARTREE-FOCK ENERGY IN STEP 49 IS -128.4887755517408436 [AU] ====================================================================== ITERATION STEP 50 CPU time [min]: 0.043 Wall time [min]: 0.073 Gradient norm: 9.5770E-14 DIIS is running in this iteration step. RMS of [F,P]: 0.00000000000000 RMS of difference density: 0.00000000000000 Gap [au]: 2.52665498 ALPHA OCC: 5 BETA OCC: 5 ***HARTREE-FOCK ENERGY IN STEP 50 IS -128.4887755517408152 [AU] ====================================================================== ITERATION STEP 51 CPU time [min]: 0.044 Wall time [min]: 0.074 Gradient norm: 1.6402E-14 DIIS is running in this iteration step. RMS of [F,P]: 0.00000000000000 RMS of difference density: 0.00000000000000 Gap [au]: 2.52665498 ALPHA OCC: 5 BETA OCC: 5 ***HARTREE-FOCK ENERGY IN STEP 51 IS -128.4887755517408436 [AU] ====================================================================== ITERATION STEP 52 CPU time [min]: 0.045 Wall time [min]: 0.076 Gradient norm: 3.6005E-14 DIIS is running in this iteration step. RMS of [F,P]: 0.00000000000000 RMS of difference density: 0.00000000000000 Gap [au]: 2.52665498 ALPHA OCC: 5 BETA OCC: 5 ***HARTREE-FOCK ENERGY IN STEP 52 IS -128.4887755517408721 [AU] ====================================================================== ITERATION STEP 53 CPU time [min]: 0.045 Wall time [min]: 0.077 Gradient norm: 3.5320E-14 DIIS is running in this iteration step. RMS of [F,P]: 0.00000000000000 RMS of difference density: 0.00000000000000 Gap [au]: 2.52665498 ALPHA OCC: 5 BETA OCC: 5 ***HARTREE-FOCK ENERGY IN STEP 53 IS -128.4887755517408436 [AU] ====================================================================== ITERATION STEP 54 CPU time [min]: 0.046 Wall time [min]: 0.078 Gradient norm: 3.8194E-14 DIIS is running in this iteration step. RMS of [F,P]: 0.00000000000000 RMS of difference density: 0.00000000000000 Gap [au]: 2.52665498 ALPHA OCC: 5 BETA OCC: 5 ***HARTREE-FOCK ENERGY IN STEP 54 IS -128.4887755517408436 [AU] ====================================================================== ITERATION STEP 55 CPU time [min]: 0.046 Wall time [min]: 0.079 Gradient norm: 3.8592E-14 DIIS is running in this iteration step. RMS of [F,P]: 0.00000000000000 RMS of difference density: 0.00000000000000 Gap [au]: 2.52665498 ALPHA OCC: 5 BETA OCC: 5 ***HARTREE-FOCK ENERGY IN STEP 55 IS -128.4887755517408721 [AU] ====================================================================== ITERATION STEP 56 CPU time [min]: 0.047 Wall time [min]: 0.080 Gradient norm: 2.4308E-14 DIIS is running in this iteration step. RMS of [F,P]: 0.00000000000000 RMS of difference density: 0.00000000000000 Gap [au]: 2.52665498 ALPHA OCC: 5 BETA OCC: 5 ***HARTREE-FOCK ENERGY IN STEP 56 IS -128.4887755517409005 [AU] ====================================================================== ITERATION STEP 57 CPU time [min]: 0.047 Wall time [min]: 0.082 Gradient norm: 2.4676E-14 DIIS is running in this iteration step. RMS of [F,P]: 0.00000000000000 RMS of difference density: 0.00000000000000 Gap [au]: 2.52665498 ALPHA OCC: 5 BETA OCC: 5 ***HARTREE-FOCK ENERGY IN STEP 57 IS -128.4887755517408436 [AU] ====================================================================== ITERATION STEP 58 CPU time [min]: 0.048 Wall time [min]: 0.083 Gradient norm: 3.1529E-14 DIIS is running in this iteration step. RMS of [F,P]: 0.00000000000000 RMS of difference density: 0.00000000000000 Gap [au]: 2.52665498 ALPHA OCC: 5 BETA OCC: 5 ***HARTREE-FOCK ENERGY IN STEP 58 IS -128.4887755517408436 [AU] ====================================================================== ITERATION STEP 59 CPU time [min]: 0.048 Wall time [min]: 0.084 Gradient norm: 3.3168E-14 DIIS is running in this iteration step. RMS of [F,P]: 0.00000000000000 RMS of difference density: 0.00000000000000 Gap [au]: 2.52665498 ALPHA OCC: 5 BETA OCC: 5 ***HARTREE-FOCK ENERGY IN STEP 59 IS -128.4887755517408721 [AU] ====================================================================== ITERATION STEP 60 CPU time [min]: 0.050 Wall time [min]: 0.087 Gradient norm: 3.4714E-14 DIIS is running in this iteration step. RMS of [F,P]: 0.00000000000000 RMS of difference density: 0.00000000000000 Gap [au]: 2.52665498 ALPHA OCC: 5 BETA OCC: 5 ***HARTREE-FOCK ENERGY IN STEP 60 IS -128.4887755517408436 [AU] ====================================================================== ITERATION STEP 61 CPU time [min]: 0.051 Wall time [min]: 0.088 Gradient norm: 3.8836E-14 DIIS is running in this iteration step. RMS of [F,P]: 0.00000000000000 RMS of difference density: 0.00000000000000 Gap [au]: 2.52665498 ALPHA OCC: 5 BETA OCC: 5 ***HARTREE-FOCK ENERGY IN STEP 61 IS -128.4887755517408436 [AU] ====================================================================== ITERATION STEP 62 CPU time [min]: 0.052 Wall time [min]: 0.089 Gradient norm: 5.0216E-14 DIIS is running in this iteration step. RMS of [F,P]: 0.00000000000000 RMS of difference density: 0.00000000000000 Gap [au]: 2.52665498 ALPHA OCC: 5 BETA OCC: 5 ***HARTREE-FOCK ENERGY IN STEP 62 IS -128.4887755517408436 [AU] ====================================================================== ITERATION STEP 63 CPU time [min]: 0.053 Wall time [min]: 0.091 Gradient norm: 2.0373E-14 DIIS is running in this iteration step. RMS of [F,P]: 0.00000000000000 RMS of difference density: 0.00000000000000 Gap [au]: 2.52665498 ALPHA OCC: 5 BETA OCC: 5 ***HARTREE-FOCK ENERGY IN STEP 63 IS -128.4887755517408436 [AU] ====================================================================== ITERATION STEP 64 CPU time [min]: 0.053 Wall time [min]: 0.092 Gradient norm: 3.0468E-14 DIIS is running in this iteration step. RMS of [F,P]: 0.00000000000000 RMS of difference density: 0.00000000000000 Gap [au]: 2.52665498 ALPHA OCC: 5 BETA OCC: 5 ***HARTREE-FOCK ENERGY IN STEP 64 IS -128.4887755517408436 [AU] ====================================================================== ITERATION STEP 65 CPU time [min]: 0.054 Wall time [min]: 0.093 Gradient norm: 3.8746E-14 DIIS is running in this iteration step. RMS of [F,P]: 0.00000000000000 RMS of difference density: 0.00000000000000 Gap [au]: 2.52665498 ALPHA OCC: 5 BETA OCC: 5 ***HARTREE-FOCK ENERGY IN STEP 65 IS -128.4887755517408436 [AU] ====================================================================== ITERATION STEP 66 CPU time [min]: 0.055 Wall time [min]: 0.095 Gradient norm: 2.9241E-14 DIIS is running in this iteration step. RMS of [F,P]: 0.00000000000000 RMS of difference density: 0.00000000000000 Gap [au]: 2.52665498 ALPHA OCC: 5 BETA OCC: 5 ***HARTREE-FOCK ENERGY IN STEP 66 IS -128.4887755517408436 [AU] ====================================================================== ITERATION STEP 67 CPU time [min]: 0.055 Wall time [min]: 0.096 Gradient norm: 4.1667E-14 DIIS is running in this iteration step. RMS of [F,P]: 0.00000000000000 RMS of difference density: 0.00000000000000 Gap [au]: 2.52665498 ALPHA OCC: 5 BETA OCC: 5 ***HARTREE-FOCK ENERGY IN STEP 67 IS -128.4887755517409005 [AU] ====================================================================== ITERATION STEP 68 CPU time [min]: 0.057 Wall time [min]: 0.098 Gradient norm: 2.4207E-14 DIIS is running in this iteration step. RMS of [F,P]: 0.00000000000000 RMS of difference density: 0.00000000000000 Gap [au]: 2.52665498 ALPHA OCC: 5 BETA OCC: 5 ***HARTREE-FOCK ENERGY IN STEP 68 IS -128.4887755517408152 [AU] ====================================================================== ITERATION STEP 69 CPU time [min]: 0.057 Wall time [min]: 0.099 Gradient norm: 2.7637E-14 DIIS is running in this iteration step. RMS of [F,P]: 0.00000000000000 RMS of difference density: 0.00000000000000 Gap [au]: 2.52665498 ALPHA OCC: 5 BETA OCC: 5 ***HARTREE-FOCK ENERGY IN STEP 69 IS -128.4887755517408436 [AU] ====================================================================== ITERATION STEP 70 CPU time [min]: 0.058 Wall time [min]: 0.100 Gradient norm: 2.6697E-14 DIIS is running in this iteration step. RMS of [F,P]: 0.00000000000000 RMS of difference density: 0.00000000000000 Gap [au]: 2.52665498 ALPHA OCC: 5 BETA OCC: 5 ***HARTREE-FOCK ENERGY IN STEP 70 IS -128.4887755517408436 [AU] ====================================================================== ITERATION STEP 71 CPU time [min]: 0.059 Wall time [min]: 0.102 Gradient norm: 5.0126E-14 DIIS is running in this iteration step. RMS of [F,P]: 0.00000000000000 RMS of difference density: 0.00000000000000 Gap [au]: 2.52665498 ALPHA OCC: 5 BETA OCC: 5 ***HARTREE-FOCK ENERGY IN STEP 71 IS -128.4887755517409005 [AU] ====================================================================== ITERATION STEP 72 CPU time [min]: 0.060 Wall time [min]: 0.103 Gradient norm: 5.7719E-14 DIIS is running in this iteration step. RMS of [F,P]: 0.00000000000000 RMS of difference density: 0.00000000000000 Gap [au]: 2.52665498 ALPHA OCC: 5 BETA OCC: 5 ***HARTREE-FOCK ENERGY IN STEP 72 IS -128.4887755517408436 [AU] ====================================================================== ITERATION STEP 73 CPU time [min]: 0.060 Wall time [min]: 0.104 Gradient norm: 2.7546E-14 DIIS is running in this iteration step. RMS of [F,P]: 0.00000000000000 RMS of difference density: 0.00000000000000 Gap [au]: 2.52665498 ALPHA OCC: 5 BETA OCC: 5 ***HARTREE-FOCK ENERGY IN STEP 73 IS -128.4887755517409005 [AU] ====================================================================== ITERATION STEP 74 CPU time [min]: 0.061 Wall time [min]: 0.105 Gradient norm: 5.5878E-14 DIIS is running in this iteration step. RMS of [F,P]: 0.00000000000000 RMS of difference density: 0.00000000000000 Gap [au]: 2.52665498 ALPHA OCC: 5 BETA OCC: 5 ***HARTREE-FOCK ENERGY IN STEP 74 IS -128.4887755517409005 [AU] ====================================================================== ITERATION STEP 75 CPU time [min]: 0.062 Wall time [min]: 0.106 Gradient norm: 3.0310E-14 DIIS is running in this iteration step. RMS of [F,P]: 0.00000000000000 RMS of difference density: 0.00000000000000 Gap [au]: 2.52665498 ALPHA OCC: 5 BETA OCC: 5 ***HARTREE-FOCK ENERGY IN STEP 75 IS -128.4887755517408721 [AU] ====================================================================== ITERATION STEP 76 CPU time [min]: 0.063 Wall time [min]: 0.108 Gradient norm: 3.2312E-14 DIIS is running in this iteration step. RMS of [F,P]: 0.00000000000000 RMS of difference density: 0.00000000000000 Gap [au]: 2.52665498 ALPHA OCC: 5 BETA OCC: 5 ***HARTREE-FOCK ENERGY IN STEP 76 IS -128.4887755517408436 [AU] ====================================================================== ITERATION STEP 77 CPU time [min]: 0.064 Wall time [min]: 0.109 Gradient norm: 3.8746E-14 DIIS is running in this iteration step. RMS of [F,P]: 0.00000000000000 RMS of difference density: 0.00000000000000 Gap [au]: 2.52665498 ALPHA OCC: 5 BETA OCC: 5 ***HARTREE-FOCK ENERGY IN STEP 77 IS -128.4887755517408721 [AU] ====================================================================== ITERATION STEP 78 CPU time [min]: 0.064 Wall time [min]: 0.110 Gradient norm: 3.0408E-14 DIIS is running in this iteration step. RMS of [F,P]: 0.00000000000000 RMS of difference density: 0.00000000000000 Gap [au]: 2.52665498 ALPHA OCC: 5 BETA OCC: 5 ***HARTREE-FOCK ENERGY IN STEP 78 IS -128.4887755517408721 [AU] ====================================================================== ITERATION STEP 79 CPU time [min]: 0.065 Wall time [min]: 0.111 Gradient norm: 3.0439E-14 DIIS is running in this iteration step. RMS of [F,P]: 0.00000000000000 RMS of difference density: 0.00000000000000 Gap [au]: 2.52665498 ALPHA OCC: 5 BETA OCC: 5 ***HARTREE-FOCK ENERGY IN STEP 79 IS -128.4887755517408152 [AU] ====================================================================== ITERATION STEP 80 CPU time [min]: 0.066 Wall time [min]: 0.112 Gradient norm: 3.2982E-14 DIIS is running in this iteration step. RMS of [F,P]: 0.00000000000000 RMS of difference density: 0.00000000000000 Gap [au]: 2.52665498 ALPHA OCC: 5 BETA OCC: 5 ***HARTREE-FOCK ENERGY IN STEP 80 IS -128.4887755517408436 [AU] ====================================================================== ITERATION STEP 81 CPU time [min]: 0.066 Wall time [min]: 0.114 Gradient norm: 3.1796E-14 DIIS is running in this iteration step. RMS of [F,P]: 0.00000000000000 RMS of difference density: 0.00000000000000 Gap [au]: 2.52665498 ALPHA OCC: 5 BETA OCC: 5 ***HARTREE-FOCK ENERGY IN STEP 81 IS -128.4887755517408721 [AU] ====================================================================== ITERATION STEP 82 CPU time [min]: 0.067 Wall time [min]: 0.115 Gradient norm: 5.3047E-14 DIIS is running in this iteration step. RMS of [F,P]: 0.00000000000000 RMS of difference density: 0.00000000000000 Gap [au]: 2.52665498 ALPHA OCC: 5 BETA OCC: 5 ***HARTREE-FOCK ENERGY IN STEP 82 IS -128.4887755517409005 [AU] ====================================================================== ITERATION STEP 83 CPU time [min]: 0.067 Wall time [min]: 0.117 Gradient norm: 5.5878E-14 DIIS is running in this iteration step. RMS of [F,P]: 0.00000000000000 RMS of difference density: 0.00000000000002 Gap [au]: 2.52665498 ALPHA OCC: 5 BETA OCC: 5 ***HARTREE-FOCK ENERGY IN STEP 83 IS -128.4887755517407868 [AU] ====================================================================== ITERATION STEP 84 CPU time [min]: 0.068 Wall time [min]: 0.118 Gradient norm: 2.4732E-13 DIIS is running in this iteration step. RMS of [F,P]: 0.00000000000002 RMS of difference density: 0.00000000000002 Gap [au]: 2.52665498 ALPHA OCC: 5 BETA OCC: 5 ***HARTREE-FOCK ENERGY IN STEP 84 IS -128.4887755517408436 [AU] ====================================================================== ITERATION STEP 85 CPU time [min]: 0.068 Wall time [min]: 0.119 Gradient norm: 6.4427E-14 DIIS is running in this iteration step. RMS of [F,P]: 0.00000000000000 RMS of difference density: 0.00000000000000 Gap [au]: 2.52665498 ALPHA OCC: 5 BETA OCC: 5 ***HARTREE-FOCK ENERGY IN STEP 85 IS -128.4887755517408436 [AU] ====================================================================== ITERATION STEP 86 CPU time [min]: 0.069 Wall time [min]: 0.120 Gradient norm: 7.3281E-14 DIIS is running in this iteration step. RMS of [F,P]: 0.00000000000000 RMS of difference density: 0.00000000000000 Gap [au]: 2.52665498 ALPHA OCC: 5 BETA OCC: 5 ***HARTREE-FOCK ENERGY IN STEP 86 IS -128.4887755517408436 [AU] ====================================================================== ITERATION STEP 87 CPU time [min]: 0.070 Wall time [min]: 0.122 Gradient norm: 5.0653E-14 DIIS is running in this iteration step. RMS of [F,P]: 0.00000000000000 RMS of difference density: 0.00000000000000 Gap [au]: 2.52665498 ALPHA OCC: 5 BETA OCC: 5 ***HARTREE-FOCK ENERGY IN STEP 87 IS -128.4887755517408152 [AU] ====================================================================== ITERATION STEP 88 CPU time [min]: 0.071 Wall time [min]: 0.123 Gradient norm: 5.5563E-14 DIIS is running in this iteration step. RMS of [F,P]: 0.00000000000000 RMS of difference density: 0.00000000000000 Gap [au]: 2.52665498 ALPHA OCC: 5 BETA OCC: 5 ***HARTREE-FOCK ENERGY IN STEP 88 IS -128.4887755517408436 [AU] ====================================================================== ITERATION STEP 89 CPU time [min]: 0.072 Wall time [min]: 0.124 Gradient norm: 5.8864E-14 DIIS is running in this iteration step. RMS of [F,P]: 0.00000000000000 RMS of difference density: 0.00000000000000 Gap [au]: 2.52665498 ALPHA OCC: 5 BETA OCC: 5 ***HARTREE-FOCK ENERGY IN STEP 89 IS -128.4887755517408721 [AU] ====================================================================== ITERATION STEP 90 CPU time [min]: 0.072 Wall time [min]: 0.125 Gradient norm: 5.7463E-14 DIIS is running in this iteration step. RMS of [F,P]: 0.00000000000000 RMS of difference density: 0.00000000000000 Gap [au]: 2.52665498 ALPHA OCC: 5 BETA OCC: 5 ***HARTREE-FOCK ENERGY IN STEP 90 IS -128.4887755517408436 [AU] ====================================================================== ITERATION STEP 91 CPU time [min]: 0.073 Wall time [min]: 0.126 Gradient norm: 4.3685E-14 DIIS is running in this iteration step. RMS of [F,P]: 0.00000000000000 RMS of difference density: 0.00000000000000 Gap [au]: 2.52665498 ALPHA OCC: 5 BETA OCC: 5 ***HARTREE-FOCK ENERGY IN STEP 91 IS -128.4887755517408436 [AU] ====================================================================== ITERATION STEP 92 CPU time [min]: 0.073 Wall time [min]: 0.128 Gradient norm: 5.9881E-14 DIIS is running in this iteration step. RMS of [F,P]: 0.00000000000000 RMS of difference density: 0.00000000000000 Gap [au]: 2.52665498 ALPHA OCC: 5 BETA OCC: 5 ***HARTREE-FOCK ENERGY IN STEP 92 IS -128.4887755517408436 [AU] ====================================================================== ITERATION STEP 93 CPU time [min]: 0.074 Wall time [min]: 0.129 Gradient norm: 5.8480E-14 DIIS is running in this iteration step. RMS of [F,P]: 0.00000000000000 RMS of difference density: 0.00000000000000 Gap [au]: 2.52665498 ALPHA OCC: 5 BETA OCC: 5 ***HARTREE-FOCK ENERGY IN STEP 93 IS -128.4887755517408152 [AU] ====================================================================== ITERATION STEP 94 CPU time [min]: 0.075 Wall time [min]: 0.130 Gradient norm: 5.6343E-14 DIIS is running in this iteration step. RMS of [F,P]: 0.00000000000000 RMS of difference density: 0.00000000000000 Gap [au]: 2.52665498 ALPHA OCC: 5 BETA OCC: 5 ***HARTREE-FOCK ENERGY IN STEP 94 IS -128.4887755517409005 [AU] ====================================================================== ITERATION STEP 95 CPU time [min]: 0.075 Wall time [min]: 0.131 Gradient norm: 5.3047E-14 DIIS is running in this iteration step. RMS of [F,P]: 0.00000000000000 RMS of difference density: 0.00000000000000 Gap [au]: 2.52665498 ALPHA OCC: 5 BETA OCC: 5 ***HARTREE-FOCK ENERGY IN STEP 95 IS -128.4887755517408436 [AU] ====================================================================== ITERATION STEP 96 CPU time [min]: 0.076 Wall time [min]: 0.132 Gradient norm: 4.9266E-14 DIIS is running in this iteration step. RMS of [F,P]: 0.00000000000000 RMS of difference density: 0.00000000000000 Gap [au]: 2.52665498 ALPHA OCC: 5 BETA OCC: 5 ***HARTREE-FOCK ENERGY IN STEP 96 IS -128.4887755517408721 [AU] ====================================================================== ITERATION STEP 97 CPU time [min]: 0.077 Wall time [min]: 0.134 Gradient norm: 6.7709E-14 DIIS is running in this iteration step. RMS of [F,P]: 0.00000000000000 RMS of difference density: 0.00000000000000 Gap [au]: 2.52665498 ALPHA OCC: 5 BETA OCC: 5 ***HARTREE-FOCK ENERGY IN STEP 97 IS -128.4887755517407868 [AU] ====================================================================== ITERATION STEP 98 CPU time [min]: 0.077 Wall time [min]: 0.135 Gradient norm: 7.7645E-14 DIIS is running in this iteration step. RMS of [F,P]: 0.00000000000000 RMS of difference density: 0.00000000000000 Gap [au]: 2.52665498 ALPHA OCC: 5 BETA OCC: 5 ***HARTREE-FOCK ENERGY IN STEP 98 IS -128.4887755517409005 [AU] ====================================================================== ITERATION STEP 99 CPU time [min]: 0.078 Wall time [min]: 0.136 Gradient norm: 7.1615E-14 DIIS is running in this iteration step. RMS of [F,P]: 0.00000000000000 RMS of difference density: 0.00000000000000 Gap [au]: 2.52665498 ALPHA OCC: 5 BETA OCC: 5 ***HARTREE-FOCK ENERGY IN STEP 99 IS -128.4887755517409005 [AU] ====================================================================== ITERATION STEP 100 CPU time [min]: 0.079 Wall time [min]: 0.137 Gradient norm: 8.2259E-14 DIIS is running in this iteration step. RMS of [F,P]: 0.00000000000001 RMS of difference density: 0.00000000000000 Gap [au]: 2.52665498 ALPHA OCC: 5 BETA OCC: 5 ***HARTREE-FOCK ENERGY IN STEP 100 IS -128.4887755517408436 [AU] ====================================================================== ITERATION STEP 101 CPU time [min]: 0.080 Wall time [min]: 0.139 Gradient norm: 8.2497E-14 DIIS is running in this iteration step. RMS of [F,P]: 0.00000000000001 RMS of difference density: 0.00000000000000 Gap [au]: 2.52665498 ALPHA OCC: 5 BETA OCC: 5 ***HARTREE-FOCK ENERGY IN STEP 101 IS -128.4887755517409005 [AU] ====================================================================== ITERATION STEP 102 CPU time [min]: 0.081 Wall time [min]: 0.140 Gradient norm: 6.4748E-14 DIIS is running in this iteration step. RMS of [F,P]: 0.00000000000000 RMS of difference density: 0.00000000000000 Gap [au]: 2.52665498 ALPHA OCC: 5 BETA OCC: 5 ***HARTREE-FOCK ENERGY IN STEP 102 IS -128.4887755517408436 [AU] ====================================================================== ITERATION STEP 103 CPU time [min]: 0.082 Wall time [min]: 0.141 Gradient norm: 5.2140E-14 DIIS is running in this iteration step. RMS of [F,P]: 0.00000000000000 RMS of difference density: 0.00000000000000 Gap [au]: 2.52665498 ALPHA OCC: 5 BETA OCC: 5 ***HARTREE-FOCK ENERGY IN STEP 103 IS -128.4887755517408152 [AU] ====================================================================== ITERATION STEP 104 CPU time [min]: 0.083 Wall time [min]: 0.142 Gradient norm: 6.5854E-14 DIIS is running in this iteration step. RMS of [F,P]: 0.00000000000000 RMS of difference density: 0.00000000000000 Gap [au]: 2.52665498 ALPHA OCC: 5 BETA OCC: 5 ***HARTREE-FOCK ENERGY IN STEP 104 IS -128.4887755517408436 [AU] ====================================================================== ITERATION STEP 105 CPU time [min]: 0.083 Wall time [min]: 0.144 Gradient norm: 7.1586E-14 DIIS is running in this iteration step. RMS of [F,P]: 0.00000000000000 RMS of difference density: 0.00000000000000 Gap [au]: 2.52665498 ALPHA OCC: 5 BETA OCC: 5 ***HARTREE-FOCK ENERGY IN STEP 105 IS -128.4887755517408436 [AU] ====================================================================== ITERATION STEP 106 CPU time [min]: 0.084 Wall time [min]: 0.145 Gradient norm: 5.9527E-14 DIIS is running in this iteration step. RMS of [F,P]: 0.00000000000000 RMS of difference density: 0.00000000000000 Gap [au]: 2.52665498 ALPHA OCC: 5 BETA OCC: 5 ***HARTREE-FOCK ENERGY IN STEP 106 IS -128.4887755517408152 [AU] ====================================================================== ITERATION STEP 107 CPU time [min]: 0.085 Wall time [min]: 0.146 Gradient norm: 6.9066E-14 DIIS is running in this iteration step. RMS of [F,P]: 0.00000000000000 RMS of difference density: 0.00000000000000 Gap [au]: 2.52665498 ALPHA OCC: 5 BETA OCC: 5 ***HARTREE-FOCK ENERGY IN STEP 107 IS -128.4887755517408436 [AU] ====================================================================== ITERATION STEP 108 CPU time [min]: 0.085 Wall time [min]: 0.147 Gradient norm: 6.3022E-14 DIIS is running in this iteration step. RMS of [F,P]: 0.00000000000000 RMS of difference density: 0.00000000000000 Gap [au]: 2.52665498 ALPHA OCC: 5 BETA OCC: 5 ***HARTREE-FOCK ENERGY IN STEP 108 IS -128.4887755517408436 [AU] ====================================================================== ITERATION STEP 109 CPU time [min]: 0.086 Wall time [min]: 0.149 Gradient norm: 6.9124E-14 DIIS is running in this iteration step. RMS of [F,P]: 0.00000000000001 RMS of difference density: 0.00000000000000 Gap [au]: 2.52665498 ALPHA OCC: 5 BETA OCC: 5 ***HARTREE-FOCK ENERGY IN STEP 109 IS -128.4887755517408152 [AU] ====================================================================== ITERATION STEP 110 CPU time [min]: 0.087 Wall time [min]: 0.150 Gradient norm: 7.8056E-14 DIIS is running in this iteration step. RMS of [F,P]: 0.00000000000000 RMS of difference density: 0.00000000000000 Gap [au]: 2.52665498 ALPHA OCC: 5 BETA OCC: 5 ***HARTREE-FOCK ENERGY IN STEP 110 IS -128.4887755517409005 [AU] ====================================================================== ITERATION STEP 111 CPU time [min]: 0.088 Wall time [min]: 0.152 Gradient norm: 7.8735E-14 DIIS is running in this iteration step. RMS of [F,P]: 0.00000000000001 RMS of difference density: 0.00000000000000 Gap [au]: 2.52665498 ALPHA OCC: 5 BETA OCC: 5 ***HARTREE-FOCK ENERGY IN STEP 111 IS -128.4887755517408721 [AU] ====================================================================== ITERATION STEP 112 CPU time [min]: 0.089 Wall time [min]: 0.153 Gradient norm: 7.8706E-14 DIIS is running in this iteration step. RMS of [F,P]: 0.00000000000001 RMS of difference density: 0.00000000000000 Gap [au]: 2.52665498 ALPHA OCC: 5 BETA OCC: 5 ***HARTREE-FOCK ENERGY IN STEP 112 IS -128.4887755517408436 [AU] ====================================================================== ITERATION STEP 113 CPU time [min]: 0.091 Wall time [min]: 0.158 Gradient norm: 7.0922E-14 DIIS is running in this iteration step. RMS of [F,P]: 0.00000000000001 RMS of difference density: 0.00000000000000 Gap [au]: 2.52665498 ALPHA OCC: 5 BETA OCC: 5 ***HARTREE-FOCK ENERGY IN STEP 113 IS -128.4887755517408436 [AU] ====================================================================== ITERATION STEP 114 CPU time [min]: 0.092 Wall time [min]: 0.162 Gradient norm: 8.1378E-14 DIIS is running in this iteration step. RMS of [F,P]: 0.00000000000001 RMS of difference density: 0.00000000000000 Gap [au]: 2.52665498 ALPHA OCC: 5 BETA OCC: 5 ***HARTREE-FOCK ENERGY IN STEP 114 IS -128.4887755517408721 [AU] ====================================================================== ITERATION STEP 115 CPU time [min]: 0.094 Wall time [min]: 0.166 Gradient norm: 7.5139E-14 DIIS is running in this iteration step. RMS of [F,P]: 0.00000000000000 RMS of difference density: 0.00000000000000 Gap [au]: 2.52665498 ALPHA OCC: 5 BETA OCC: 5 ***HARTREE-FOCK ENERGY IN STEP 115 IS -128.4887755517408436 [AU] ====================================================================== ITERATION STEP 116 CPU time [min]: 0.096 Wall time [min]: 0.169 Gradient norm: 7.6554E-14 DIIS is running in this iteration step. RMS of [F,P]: 0.00000000000001 RMS of difference density: 0.00000000000000 Gap [au]: 2.52665498 ALPHA OCC: 5 BETA OCC: 5 ***HARTREE-FOCK ENERGY IN STEP 116 IS -128.4887755517408721 [AU] ====================================================================== ITERATION STEP 117 CPU time [min]: 0.097 Wall time [min]: 0.172 Gradient norm: 7.8251E-14 DIIS is running in this iteration step. RMS of [F,P]: 0.00000000000000 RMS of difference density: 0.00000000000000 Gap [au]: 2.52665498 ALPHA OCC: 5 BETA OCC: 5 ***HARTREE-FOCK ENERGY IN STEP 117 IS -128.4887755517408436 [AU] ====================================================================== ITERATION STEP 118 CPU time [min]: 0.099 Wall time [min]: 0.175 Gradient norm: 8.4299E-14 DIIS is running in this iteration step. RMS of [F,P]: 0.00000000000001 RMS of difference density: 0.00000000000000 Gap [au]: 2.52665498 ALPHA OCC: 5 BETA OCC: 5 ***HARTREE-FOCK ENERGY IN STEP 118 IS -128.4887755517409005 [AU] ====================================================================== ITERATION STEP 119 CPU time [min]: 0.099 Wall time [min]: 0.176 Gradient norm: 8.4779E-14 DIIS is running in this iteration step. RMS of [F,P]: 0.00000000000001 RMS of difference density: 0.00000000000000 Gap [au]: 2.52665498 ALPHA OCC: 5 BETA OCC: 5 ***HARTREE-FOCK ENERGY IN STEP 119 IS -128.4887755517408436 [AU] ====================================================================== ITERATION STEP 120 CPU time [min]: 0.100 Wall time [min]: 0.177 Gradient norm: 8.5855E-14 DIIS is running in this iteration step. RMS of [F,P]: 0.00000000000001 RMS of difference density: 0.00000000000000 Gap [au]: 2.52665498 ALPHA OCC: 5 BETA OCC: 5 ***HARTREE-FOCK ENERGY IN STEP 120 IS -128.4887755517408436 [AU] ====================================================================== ITERATION STEP 121 CPU time [min]: 0.101 Wall time [min]: 0.178 Gradient norm: 9.0426E-14 DIIS is running in this iteration step. RMS of [F,P]: 0.00000000000001 RMS of difference density: 0.00000000000000 Gap [au]: 2.52665498 ALPHA OCC: 5 BETA OCC: 5 ***HARTREE-FOCK ENERGY IN STEP 121 IS -128.4887755517408721 [AU] ====================================================================== ITERATION STEP 122 CPU time [min]: 0.101 Wall time [min]: 0.179 Gradient norm: 1.2706E-13 DIIS is running in this iteration step. RMS of [F,P]: 0.00000000000001 RMS of difference density: 0.00000000000000 Gap [au]: 2.52665498 ALPHA OCC: 5 BETA OCC: 5 ***HARTREE-FOCK ENERGY IN STEP 122 IS -128.4887755517409005 [AU] ====================================================================== ITERATION STEP 123 CPU time [min]: 0.102 Wall time [min]: 0.181 Gradient norm: 9.2563E-14 DIIS is running in this iteration step. RMS of [F,P]: 0.00000000000001 RMS of difference density: 0.00000000000000 Gap [au]: 2.52665498 ALPHA OCC: 5 BETA OCC: 5 ***HARTREE-FOCK ENERGY IN STEP 123 IS -128.4887755517409005 [AU] ====================================================================== ITERATION STEP 124 CPU time [min]: 0.103 Wall time [min]: 0.183 Gradient norm: 9.8933E-14 DIIS is running in this iteration step. RMS of [F,P]: 0.00000000000001 RMS of difference density: 0.00000000000000 Gap [au]: 2.52665498 ALPHA OCC: 5 BETA OCC: 5 ***HARTREE-FOCK ENERGY IN STEP 124 IS -128.4887755517408436 [AU] ====================================================================== ITERATION STEP 125 CPU time [min]: 0.104 Wall time [min]: 0.184 Gradient norm: 9.1501E-14 DIIS is running in this iteration step. RMS of [F,P]: 0.00000000000001 RMS of difference density: 0.00000000000000 Gap [au]: 2.52665498 ALPHA OCC: 5 BETA OCC: 5 ***HARTREE-FOCK ENERGY IN STEP 125 IS -128.4887755517408436 [AU] ====================================================================== ITERATION STEP 126 CPU time [min]: 0.105 Wall time [min]: 0.186 Gradient norm: 1.0275E-13 DIIS is running in this iteration step. RMS of [F,P]: 0.00000000000001 RMS of difference density: 0.00000000000000 Gap [au]: 2.52665498 ALPHA OCC: 5 BETA OCC: 5 ***HARTREE-FOCK ENERGY IN STEP 126 IS -128.4887755517408721 [AU] ====================================================================== ITERATION STEP 127 CPU time [min]: 0.106 Wall time [min]: 0.187 Gradient norm: 9.2238E-14 DIIS is running in this iteration step. RMS of [F,P]: 0.00000000000001 RMS of difference density: 0.00000000000000 Gap [au]: 2.52665498 ALPHA OCC: 5 BETA OCC: 5 ***HARTREE-FOCK ENERGY IN STEP 127 IS -128.4887755517408721 [AU] ====================================================================== ITERATION STEP 128 CPU time [min]: 0.107 Wall time [min]: 0.188 Gradient norm: 1.0321E-13 DIIS is running in this iteration step. RMS of [F,P]: 0.00000000000001 RMS of difference density: 0.00000000000000 Gap [au]: 2.52665498 ALPHA OCC: 5 BETA OCC: 5 ***HARTREE-FOCK ENERGY IN STEP 128 IS -128.4887755517408436 [AU] ====================================================================== THE SCF ITERATION HAS NOT CONVERGED, IN MAXIMAL NUMBER OF STEPS SET BY USER! A FINAL ALPHA OCC: 5 FINAL BETA OCC: 5 ***FINAL HARTREE-FOCK ENERGY: -128.4887755517408436 [AU] Orbital energies [au]: Irrep Alpha Beta 1 A -32.765635 -32.765635 2 A -1.918798 -1.918798 3 A -0.832097 -0.832097 4 A -0.832097 -0.832097 5 A -0.832097 -0.832097 6 A 1.694558 1.694558 7 A 1.694558 1.694558 8 A 1.694558 1.694558 9 A 2.159425 2.159425 10 A 5.196711 5.196711 11 A 5.196711 5.196711 12 A 5.196711 5.196711 13 A 5.196711 5.196711 14 A 5.196711 5.196711 RETURNING FROM SCF ALGORITHM ====================================================================== ************************ 2021-11-22 07:28:53 ************************* Executing ovirt... ovirt, the routine of orbital optimization and integral transformation Mon Nov 22 07:28:58 EST 2021 memory = 300 Mb 39321600 8 byte word mrccboot = T scftype = rhf localcc = off core = corr ovirt = off ccprog = mrcc dfnbasis = 0 dfbasis_cor =none lmp2dens = on dens = 2 verblev = 3 task = 4 epsilon = 0.975000000000000 lmp2= on localNO = F localMP2 = F localMP2_TEST = F LMP2_shortcut = F FOCKTR = T Allocated memory: 300 Mb onbasis= 14 RHF calculation! integral transforamtion: AOs ------ MOs # of basis functions, # of int. blocks 14 1 100 % second part 100 % integral transformation is completed! CPU and WC time 0.03 0.05 AOs -> MOs occupied and 1-32.7656354186 2 -1.9187982340 3 -0.8320972520 4 -0.8320972520 5 -0.8320972520 virtual energies 6 1.6945577283 7 1.6945577283 8 1.6945577283 9 2.1594249508 10 5.1967114014 11 5.1967114014 12 5.1967114014 13 5.1967114014 14 5.1967114014 inttol = 1.000000000000000E-019 19.0000000000000 Integrals are written to fort.55 Mon Nov 22 07:28:59 EST 2021 ovirt terminated normally ************************ 2021-11-22 07:29:07 ************************* 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... Optimizing left-hand EOMCC calculation... Optimizing density-matrix calculation... Number of floating-point operations per iteration step: 1.0380E+07 Probable CPU time per iteration step (hours): 0.00 Required memory (Mbytes): 1.1 Number of intermediates: 169 Number of intermediates to be stored: 57 Length of intermediate file (Mbytes): 1.8 ************************ 2021-11-22 07:29:15 ************************* Executing xmrcc... ********************************************************************** CC( 2 ) calculation Allocation of 100.0 Mbytes of memory... Number of spinorbitals: 28 Number of alpha electrons: 5 Number of beta electrons: 5 Spin multiplicity: 1 z-component of spin: 0.0 Spatial symmetry is not used. Convergence criterion: 1.0E-15 Construction of occupation graphs... Number of 0 -fold excitations: 1 Number of 1 -fold excitations: 90 Number of 2 -fold excitations: 2745 Total number of configurations: 2836 Calculation of coupling coefficients... Length of intermediate file (Mbytes): 1.7 ====================================================================== ====================================================================== Memory requirements /Mbyte/: Minimal Optimal Real*8: 0.0838 0.2985 Integer: 0.3412 Total: 0.4250 0.6397 ************************ 2021-11-22 07:29:28 ************************* Executing mrcc... ********************************************************************** CCSD analytic gradient calculation OpenMP parallel version is running. Number of CPU cores: 1 Allocation of 0.3 Mbytes of memory... Number of spinorbitals: 28 Number of alpha electrons: 5 Number of beta electrons: 5 Spin multiplicity: 1 z-component of spin: 0.0 Spatial symmetry is not used. Convergence criterion: 1.0E-15 Construction of occupation graphs... Number of 0-fold excitations: 1 Number of 1-fold excitations: 90 Number of 2-fold excitations: 2745 Total number of determinants: 2836 Calculation of coupling coefficients... Initial cluster amplitudes are generated. Length of intermediate file (Mbytes): 1.7 Reading integral list from unit 55... Sorting integrals... Energy of reference determinant [au]: -128.488775551741 Length of property integral file (Mbytes): 1.4 Property value for ref. det., X-DIP: 0.000000000000 Sorting integrals... Property value for ref. det., Y-DIP: -0.000000000000 Sorting integrals... Property value for ref. det., Z-DIP: -0.000000000000 Sorting integrals... Calculation of diagonal elements of Hamiltonian... Calculation of MP denominators... Starting CC iteration... ====================================================================== Norm of residual vector: 1.25814773 CPU time [min]: 0.005 Wall time [min]: 0.006 Iteration 1 CC energy: -128.67634274 Energy decrease: 0.18756718 ====================================================================== Norm of residual vector: 0.09901324 CPU time [min]: 0.006 Wall time [min]: 0.007 Iteration 2 CC energy: -128.67802912 Energy decrease: 0.00168639 ====================================================================== Norm of residual vector: 0.02160777 CPU time [min]: 0.007 Wall time [min]: 0.008 Iteration 3 CC energy: -128.67944456 Energy decrease: 0.00141544 ====================================================================== Norm of residual vector: 0.00476788 CPU time [min]: 0.009 Wall time [min]: 0.010 Iteration 4 CC energy: -128.67964390 Energy decrease: 0.00019934 ====================================================================== Norm of residual vector: 0.00054914 CPU time [min]: 0.010 Wall time [min]: 0.011 Iteration 5 CC energy: -128.67963676 Energy decrease: 0.00000714 ====================================================================== Norm of residual vector: 0.00003605 CPU time [min]: 0.011 Wall time [min]: 0.012 Iteration 6 CC energy: -128.67963693 Energy decrease: 0.00000017 ====================================================================== Norm of residual vector: 0.00000501 CPU time [min]: 0.013 Wall time [min]: 0.013 Iteration 7 CC energy: -128.67963693 Energy decrease: 1.5966E-09 ====================================================================== Norm of residual vector: 0.00000030 CPU time [min]: 0.014 Wall time [min]: 0.015 Iteration 8 CC energy: -128.67963693 Energy decrease: 1.5110E-09 ====================================================================== Norm of residual vector: 0.00000002 CPU time [min]: 0.016 Wall time [min]: 0.017 Iteration 9 CC energy: -128.67963693 Energy decrease: 1.1639E-10 ====================================================================== Norm of residual vector: 2.4244E-09 CPU time [min]: 0.017 Wall time [min]: 0.018 Iteration 10 CC energy: -128.67963693 Energy decrease: 6.7928E-12 ====================================================================== Norm of residual vector: 2.8474E-10 CPU time [min]: 0.019 Wall time [min]: 0.020 Iteration 11 CC energy: -128.67963693 Energy decrease: 2.3306E-12 ====================================================================== Norm of residual vector: 1.4826E-11 CPU time [min]: 0.020 Wall time [min]: 0.021 Iteration 12 CC energy: -128.67963693 Energy decrease: 5.6843E-14 ====================================================================== Norm of residual vector: 1.1388E-12 CPU time [min]: 0.022 Wall time [min]: 0.023 Iteration 13 CC energy: -128.67963693 Energy decrease: 0.0000E+00 ====================================================================== Norm of residual vector: 8.3596E-14 CPU time [min]: 0.023 Wall time [min]: 0.025 Iteration 14 CC energy: -128.67963693 Energy decrease: 0.0000E+00 ====================================================================== Norm of residual vector: 6.2234E-15 CPU time [min]: 0.025 Wall time [min]: 0.026 Iteration 15 CC energy: -128.67963693 Energy decrease: 0.0000E+00 ====================================================================== Norm of residual vector: 8.8489E-16 CPU time [min]: 0.026 Wall time [min]: 0.027 Iteration 16 CC energy: -128.67963693 Energy decrease: 0.0000E+00 ====================================================================== Iteration has converged in 16 steps. Final results: Total CCSD energy [au]: -128.679636927251 Total MP2 energy [au]: -128.676342736671 Starting left-hand LR-CC iteration for root 1 ... ====================================================================== Norm of residual vector: 1.25818376 CPU time [min]: 0.028 Wall time [min]: 0.029 Iteration 1 CI energy: -128.67963693 Energy decrease: 0.0000E+00 ====================================================================== Norm of residual vector: 0.28850131 CPU time [min]: 0.030 Wall time [min]: 0.031 Iteration 2 CI energy: -128.67963693 Energy decrease: 0.0000E+00 ====================================================================== Norm of residual vector: 0.02330106 CPU time [min]: 0.032 Wall time [min]: 0.033 Iteration 3 CI energy: -128.67963693 Energy decrease: 0.0000E+00 ====================================================================== Norm of residual vector: 0.00319997 CPU time [min]: 0.034 Wall time [min]: 0.035 Iteration 4 CI energy: -128.67963693 Energy decrease: 0.0000E+00 ====================================================================== Norm of residual vector: 0.00048349 CPU time [min]: 0.036 Wall time [min]: 0.037 Iteration 5 CI energy: -128.67963693 Energy decrease: 0.0000E+00 ====================================================================== Norm of residual vector: 0.00002987 CPU time [min]: 0.038 Wall time [min]: 0.039 Iteration 6 CI energy: -128.67963693 Energy decrease: 0.0000E+00 ====================================================================== Norm of residual vector: 0.00000255 CPU time [min]: 0.042 Wall time [min]: 0.043 Iteration 7 CI energy: -128.67963693 Energy decrease: 0.0000E+00 ====================================================================== Norm of residual vector: 0.00000030 CPU time [min]: 0.044 Wall time [min]: 0.045 Iteration 8 CI energy: -128.67963693 Energy decrease: 0.0000E+00 ====================================================================== Norm of residual vector: 0.00000002 CPU time [min]: 0.046 Wall time [min]: 0.047 Iteration 9 CI energy: -128.67963693 Energy decrease: 0.0000E+00 ====================================================================== Norm of residual vector: 2.0061E-09 CPU time [min]: 0.048 Wall time [min]: 0.049 Iteration 10 CI energy: -128.67963693 Energy decrease: 0.0000E+00 ====================================================================== Norm of residual vector: 1.0858E-10 CPU time [min]: 0.050 Wall time [min]: 0.051 Iteration 11 CI energy: -128.67963693 Energy decrease: 0.0000E+00 ====================================================================== Norm of residual vector: 8.3430E-12 CPU time [min]: 0.052 Wall time [min]: 0.053 Iteration 12 CI energy: -128.67963693 Energy decrease: 0.0000E+00 ====================================================================== Norm of residual vector: 5.8084E-13 CPU time [min]: 0.054 Wall time [min]: 0.055 Iteration 13 CI energy: -128.67963693 Energy decrease: 0.0000E+00 ====================================================================== Norm of residual vector: 3.6249E-14 CPU time [min]: 0.056 Wall time [min]: 0.057 Iteration 14 CI energy: -128.67963693 Energy decrease: 0.0000E+00 ====================================================================== Norm of residual vector: 4.6462E-15 CPU time [min]: 0.059 Wall time [min]: 0.060 Iteration 15 CI energy: -128.67963693 Energy decrease: 0.0000E+00 ====================================================================== Norm of residual vector: 9.5764E-16 CPU time [min]: 0.060 Wall time [min]: 0.062 Iteration 16 CI energy: -128.67963693 Energy decrease: 0.0000E+00 ====================================================================== Iteration has converged in 16 steps. Final results: Total CCSD energy [au]: -128.679636927251 Calculating reduced density-matrix for root 1... Components of dipole moment (unrelaxed) [au]: x= -0.00000000 y= 0.00000000 z= 0.00000000 Components of dipole moment (unrelaxed) [Debye]: x= -0.00000000 y= 0.00000000 z= 0.00000000 Total energy from RDM [au]: -128.679636927251 ************************ 2021-11-22 07:29:41 ************************* Executing prop... Allocation of 300.0 Mbytes of memory... Number of integral batches: 1 Calculation of SCF first-order properties... Kinetic energy [au]: 128.48886248 Nuclear attraction [au]: -311.10496277 Electron repulsion [au]: 54.12732473 Nuclear repulsion [au]: 0.00000000 Virial theorem (-V/T): 1.99999932 Dipole moment [au]: 0.00000000 x= 0.00000000 y= -0.00000000 z= -0.00000000 Dipole moment [Debye]: 0.00000000 x= 0.00000000 y= -0.00000000 z= -0.00000000 Quadrupole moment [au]: 0.00000000 0.00000000 -0.00000000 0.00000000 -0.00000000 -0.00000000 -0.00000000 -0.00000000 -0.00000000 Quadrupole moment [Debye*Ang]: 0.00000000 0.00000000 -0.00000000 0.00000000 -0.00000000 -0.00000000 -0.00000000 -0.00000000 -0.00000000 Octapole moment [au] [Debye*Ang^2]: xxx= 0.00000000 0.00000000 xxy= 0.00000000 0.00000000 xxz= 0.00000000 0.00000000 xyy= 0.00000000 0.00000000 xyz= -0.00000000 -0.00000000 xzz= -0.00000000 -0.00000000 yyy= -0.00000000 -0.00000000 yyz= 0.00000000 0.00000000 yzz= 0.00000000 0.00000000 zzz= -0.00000000 -0.00000000 Calculation of CC first-order properties... Kinetic energy [au]: 128.48563885 Nuclear attraction [au]: -310.80794739 Electron repulsion [au]: 53.64267162 Nuclear repulsion [au]: 0.00000000 Virial theorem (-V/T): 2.00150988 Dipole moment [au]: 0.00000000 x= -0.00000000 y= 0.00000000 z= 0.00000000 Dipole moment [Debye]: 0.00000000 x= -0.00000000 y= 0.00000000 z= 0.00000000 Quadrupole moment [au]: -0.00000000 0.00000000 -0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000 0.00000000 Quadrupole moment [Debye*Ang]: -0.00000000 0.00000000 -0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000 0.00000000 Octapole moment [au] [Debye*Ang^2]: xxx= 0.00000000 0.00000000 xxy= -0.00000000 -0.00000000 xxz= 0.00000000 0.00000000 xyy= -0.00000000 -0.00000000 xyz= 0.00000000 0.00000000 xzz= -0.00000000 -0.00000000 yyy= -0.00000000 -0.00000000 yyz= -0.00000000 -0.00000000 yzz= 0.00000000 0.00000000 zzz= 0.00000000 0.00000000 Calculation of Cartesian gradient for atom 1 Calculation of one-electron integral gradients... CPU time [min]: 0.009 Wall time [min]: 0.009 Calculation of two-electron integrals... 19% done. 100% done. CPU time [min]: 0.017 Wall time [min]: 0.017 Center Electric field [au] x y z 1 Ne 0.0000000000 -0.0000000000 -0.0000000000 Core Hamiltonian gradient [au]: 1 Ne 0.0000000000 -0.0000000000 0.0000000000 Two-electron integral gradient [au]: 1 Ne 0.0000000000 0.0000000000 0.0000000000 Reorthonormalization gradient [au]: 1 Ne 0.0000000000 0.0000000000 0.0000000000 Nuclear repulsion gradient [au]: 1 Ne 0.0000000000 0.0000000000 0.0000000000 Molecular gradient [au]: 1 Ne 0.0000000000 0.0000000000 0.0000000000 ************************ 2021-11-22 07:29:51 ************************* Normal termination of mrcc. **********************************************************************