********************************************************************** MRCC program system ********************************************************************** Written by Mihaly Kallay, Peter R. Nagy, David Mester, Laszlo Gyevi-Nagy, Jozsef Csoka, P. Bernat Szabo, Zoltan Rolik, Gyula Samu, Jozsef Csontos, Bence Hegely, Adam Ganyecz, Istvan Ladjanszki, Lorant Szegedy, Bence Ladoczki, Klara Petrov, Mate Farkas, Pal D. Mezei, and Reka A. Horvath 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: March 18, 2022 ************************ 2022-10-07 23:22:54 ************************* Executing minp... Reading input from MINP... Input file: # DF-MP2 calculation for the bromine molecule with the def2-QZVPP basis and def2-QZVPP-RI-JK auxiliary basis set for SCF and def2-QZVPP-RI for MP2 basis=def2-QZVPP calc=MP2 mem=500MB test=-5145.268750452260 unit=bohr geom Br Br 1 R R=4.000000000 Checking keyword combinations... Keywords: active=none agrid=ld0006-ld0590 agrid_pssp=ld0006-ld0194 agrid_pssp_sm=ld0006-ld0074 basis=def2-qzvpp 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=mp2 ccmaxit=50 ccprog=ccsd ccsdalg=disk ccsdmkl=seq ccsdrest=off ccsdthreads=2 cctol=6 charge=0 cialg=auto ciguess=off cmpgrp=auto comprest=off core=frozen corembed=off csapprox=off cvs=off dboc=off delocsomofact= dendec=cholesky dens=0 dfalg=lineq dfbasis_cab=none dfbasis_cor=none dfbasis_scf=none dfbasis_scf_sm=none dfintran=ovirt dft=off dhexc=adc(2) diag=david docc= domrad=10.d0 drpaalg=fit dual=off dual_df=off ecp=auto edisp=off edisp_embed=off embed=off etemp=300 epert=none eps= espcharge=off excrad=0.d0 excrad_fin=0.000000000D+00 fitting=coulomb fmm=off fmmord=8 freq=off gamma=1.d0 gauss=spher geom=zmat gopt=off ghost=none gtol=7 grdens=off gridbatch_cos=2000 grtol=10 guido_ct=off hamilton=dc iface=none intalg=auto itol=10 laptol=1.d-2 lccoporder=trffirst lcorthr=normal lccrest=off lmp2dens=on lnoepso=0.d0 lnoepsv=5e-5 boysalg=jacobi localcc=off localcorrsymm=off locintrf=disk mact= maxact=off maxdim=100 maxex=0 maxmicroit=100 mcscfiguess=hf mem=500mb mmprog= molden=on mpitasks=1 mulmet=0 mult= nacto=0 nactv=0 naf_amp=1.d-2 naf_cor=off naf_scf=off nafalg=albe naftyp= nchol=auto ndeps=1e-3 nstate=1 nsing=0 nto=off ntrip=0 occ= occri=off oniom=off oniom_eechg=off oniom_pcm=off oniom_qcorr=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=off pressure=100000 pssp=off ptfreq=0.0 ptthreads=2 qro=off qscf=off qmmm=off redcost_exc=off redcost_tddft=off refdet=none rest=0 rgrid=log3 rism=off rohfcore=semicanonical rohftype=semicanonical scfalg=auto scf_conv=auto scfdamp=0.0d0 scfdamp_mode=off scfdamp_end=50 scfdamp_dampstep=0.d0 scfdamp_dtol=0.0d0 scfdamp_maxfact=0.0d0 scfdamp_minfact=0.0d0 scfdiis=on scfdiis_dtol=0.0d0 scfdiis_end=50 scfdiis_start=2 scfdiis_step=1 scfdiis_watch=off scfdiis_wrange=10 scfdiis_wlimit=5 scfdiis_delmax=2 scfdtol=7 scfext=10 scfguessdens= scfiguess=sad scfloc=off scflshift=0.20 scflshift_end=8 scflshift_dtol=0.0 scflshift_gaptol=0.20 scfmaxit=50 scftype= scftol=6 scspe=1.d0 scsph=1.d0 scsps=1.2d0 scsps_t=1.2d0 scspt=0.33333333333333 scspt_t=0.33333333333333 scspv=1.d0 spairtol=1e-4 sqmprog= subminp=top symm= talg=occ temp=298.15 test=-5145.268750452260 theodore=off tlmo=0.999 tpao=0.94 tprint=off uncontract=off unit=bohr usedisk=2 verbosity=2 wpairtol=0.100000000E-05 ************************ 2022-10-07 23:22:55 ************************* Executing integ... Allocation of 500.0 Mbytes of memory... Number of atoms: 2 Charge: 0 Number of electrons: 70 Number of core electrons: 56 Spin multiplicity: 1 Cartesian coordinates [bohr] Atomic mass [AMU] Z 1 Br 0.00000000 0.00000000 0.00000000 78.918336 35 2 Br 4.00000000 0.00000000 0.00000000 78.918336 35 This molecule is linear. Rotational constants [cm-1]: 0.095351235520 Point group: Dxh Computational point group: D2h Cartesian coordinates in standard orientation [bohr] 1 Br 0.00000000 0.00000000 -2.00000000 2 Br 0.00000000 0.00000000 2.00000000 Nuclear repulsion energy [au]: 306.250000000000 Basis set information: Maximum angular momentum: g Maximum number of contracted Gaussians: 11 Maximum number of primitive Gaussians: 24 Spherical harmonic GTOs are used. 1 Br def2-qzvpp [ 24s 20p 10d 4f 1g | 11s 7p 4d 4f 1g ] 2 Br def2-qzvpp [ 24s 20p 10d 4f 1g | 11s 7p 4d 4f 1g ] Total number of basis functions: 178 Initializing the SAD routines for the initial guess... Checking the files required for the initial guess... All atomic density files have been found for the initial guess. CPU time [min]: 0.005 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 37 B1g 10 B2g 21 B3g 21 Au 10 B1u 37 B2u 21 B3u 21 Calculation of overlap integrals... CPU time [min]: 0.006 Wall time [min]: 0.003 Calculation of the square root of the overlap matrix... Minimum eigenvalue of the overlap matrix: 0.384996E-03 CPU time [min]: 0.006 Wall time [min]: 0.003 Calculation of kinetic energy integrals... CPU time [min]: 0.006 Wall time [min]: 0.003 Calculation of nuclear attraction integrals... CPU time [min]: 0.006 Wall time [min]: 0.003 Calculation of prescreening integrals... CPU time [min]: 0.111 Wall time [min]: 0.029 Calculation of two-electron integrals... 1% done. 21% done. 39% done. 81% done. 100% done. CPU time [min]: 1.605 Wall time [min]: 0.403 ************************ 2022-10-07 23:23:19 ************************* Executing scf... Allocation of 500.0 Mbytes of memory... ====================================================================== ITERATION STEP 1 CPU time [min]: 0.004 Wall time [min]: 0.004 RMS of [F,P]: 0.18996027682523 RMS of difference density: 0.04112377915658 Gap [au]: 0.42038314 ALPHA OCC: 9 1 4 4 1 8 4 4 BETA OCC: 9 1 4 4 1 8 4 4 ***HARTREE-FOCK ENERGY IN STEP 1 IS -5139.8385469780496351 [AU] ====================================================================== ITERATION STEP 2 CPU time [min]: 0.016 Wall time [min]: 0.007 RMS of [F,P]: 0.11010524567564 RMS of difference density: 0.02574556650710 Gap [au]: 0.43975746 ALPHA OCC: 9 1 4 4 1 8 4 4 BETA OCC: 9 1 4 4 1 8 4 4 ***HARTREE-FOCK ENERGY IN STEP 2 IS -5143.9391369170116377 [AU] ====================================================================== ITERATION STEP 3 CPU time [min]: 0.028 Wall time [min]: 0.010 RMS of [F,P]: 0.05824242222573 RMS of difference density: 0.00931228610821 Gap [au]: 0.43435033 ALPHA OCC: 9 1 4 4 1 8 4 4 BETA OCC: 9 1 4 4 1 8 4 4 ***HARTREE-FOCK ENERGY IN STEP 3 IS -5144.6108728000090196 [AU] ====================================================================== ITERATION STEP 4 CPU time [min]: 0.040 Wall time [min]: 0.013 RMS of [F,P]: 0.00147791241642 RMS of difference density: 0.00071988041301 Gap [au]: 0.43632503 ALPHA OCC: 9 1 4 4 1 8 4 4 BETA OCC: 9 1 4 4 1 8 4 4 ***HARTREE-FOCK ENERGY IN STEP 4 IS -5144.9101675323427116 [AU] ====================================================================== ITERATION STEP 5 CPU time [min]: 0.052 Wall time [min]: 0.016 RMS of [F,P]: 0.00054457702980 RMS of difference density: 0.00014108151696 Gap [au]: 0.43600371 ALPHA OCC: 9 1 4 4 1 8 4 4 BETA OCC: 9 1 4 4 1 8 4 4 ***HARTREE-FOCK ENERGY IN STEP 5 IS -5144.9106810679877526 [AU] ====================================================================== ITERATION STEP 6 CPU time [min]: 0.064 Wall time [min]: 0.019 RMS of [F,P]: 0.00008603681247 RMS of difference density: 0.00009919048857 Gap [au]: 0.43598574 ALPHA OCC: 9 1 4 4 1 8 4 4 BETA OCC: 9 1 4 4 1 8 4 4 ***HARTREE-FOCK ENERGY IN STEP 6 IS -5144.9107614213662600 [AU] ====================================================================== ITERATION STEP 7 CPU time [min]: 0.076 Wall time [min]: 0.022 RMS of [F,P]: 0.00001776759519 RMS of difference density: 0.00002392364642 Gap [au]: 0.43604009 ALPHA OCC: 9 1 4 4 1 8 4 4 BETA OCC: 9 1 4 4 1 8 4 4 ***HARTREE-FOCK ENERGY IN STEP 7 IS -5144.9107710562439024 [AU] ====================================================================== ITERATION STEP 8 CPU time [min]: 0.088 Wall time [min]: 0.025 RMS of [F,P]: 0.00000269647339 RMS of difference density: 0.00000285646684 Gap [au]: 0.43605190 ALPHA OCC: 9 1 4 4 1 8 4 4 BETA OCC: 9 1 4 4 1 8 4 4 ***HARTREE-FOCK ENERGY IN STEP 8 IS -5144.9107715069276310 [AU] ====================================================================== ITERATION STEP 9 CPU time [min]: 0.100 Wall time [min]: 0.028 RMS of [F,P]: 0.00000037110544 RMS of difference density: 0.00000059139299 Gap [au]: 0.43605474 ALPHA OCC: 9 1 4 4 1 8 4 4 BETA OCC: 9 1 4 4 1 8 4 4 ***HARTREE-FOCK ENERGY IN STEP 9 IS -5144.9107715135223771 [AU] ====================================================================== ITERATION STEP 10 CPU time [min]: 0.112 Wall time [min]: 0.031 RMS of [F,P]: 0.00000004331011 RMS of difference density: 0.00000006410859 Gap [au]: 0.43605507 ALPHA OCC: 9 1 4 4 1 8 4 4 BETA OCC: 9 1 4 4 1 8 4 4 ***HARTREE-FOCK ENERGY IN STEP 10 IS -5144.9107715136906336 [AU] ====================================================================== SUCCESS... THE SCF ITERATION HAS CONVERGED! Ag B1g B2g B3g Au B1u B2u B3u FINAL ALPHA OCC: 9 1 4 4 1 8 4 4 FINAL BETA OCC: 9 1 4 4 1 8 4 4 ***FINAL HARTREE-FOCK ENERGY: -5144.9107715136906336 [AU] RETURNING FROM SCF ALGORITHM ====================================================================== ************************ 2022-10-07 23:23:21 ************************* Executing ovirt... ovirt, the routine of orbital optimization and integral transformation 2022. okt. 7., péntek, 23:23:21 CEST Allocated memory: 500 Mb RHF calculation! integral transforamtion: AOs ------ MOs # of basis functions, # of int. blocks 178 20 5 % 10 % 15 % 20 % 25 % 30 % 35 % 40 % 45 % 50 % 55 % 60 % 65 % 70 % 75 % 80 % 85 % 90 % 95 % 100 % second part 5 % 10 % 15 % 20 % 25 % 30 % 35 % 40 % 45 % 50 % 55 % 60 % 65 % 70 % 75 % 80 % 85 % 90 % 95 % 100 % integral transformation is completed! CPU and WC time 74.10 32.75 AOs -> MOs printing integral list for the ccsd calculations 2022. okt. 7., péntek, 23:23:57 CEST ovirt terminated normally ************************ 2022-10-07 23:23:57 ************************* Executing ccsd... Allocation of 500.0 Mbytes of memory... MP2 calculation Convergence criterion: 1.0E-06 Number of occupied/virtual orbitals: 7 143 49.08 MB is the minimal memory requirement for CCSD Reference energy [au]: -5144.910771513691 T1 contribution [au]: 0.000000000000 MP2 correlation energy [au]: -0.358097542176 Total MP2 energy [au]: -5145.268869055867 CPU time [min]: 0.002 Wall time [min]: 0.002 Test job failed to complete successfully! Test energy: -5145.268750452260 Calculated energy: -5145.268869055867 Difference: 0.000118603607 ************************ 2022-10-07 23:23:57 ************************* Error at the termination of mrcc. **********************************************************************