********************************************************************** 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 23:36:48 ************************* 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=DF-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=mrcc ccsdalg=disk ccsdmkl=seq ccsdrest=off ccsdthreads=2 cctol=6 charge=0 cialg=disk 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=auto dfbasis_scf=auto dfbasis_scf_sm=auto dfintran=drpa 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=1e-6 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 23:36:48 ************************* 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: i Maximum number of contracted Gaussians: 17 Maximum number of primitive Gaussians: 24 Spherical harmonic GTOs are used. Conventional basis set: 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 Fitting basis set for the SCF calculation: 1 Br def2-qzvpp-ri-jk [ 20s 14p 13d 10f 7g 3h | 17s 13p 12d 9f 6g 3h ] 2 Br def2-qzvpp-ri-jk [ 20s 14p 13d 10f 7g 3h | 17s 13p 12d 9f 6g 3h ] Total number of basis functions: 532 Fitting basis set for the correlation calculation: 1 Br def2-qzvpp-ri [ 13s 12p 11d 9f 7g 5h 1i | 13s 12p 11d 9f 7g 5h 1i ] 2 Br def2-qzvpp-ri [ 13s 12p 11d 9f 7g 5h 1i | 13s 12p 11d 9f 7g 5h 1i ] Total number of basis functions: 596 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]: 0.006 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]: 0.007 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]: 0.007 Wall time [min]: 0.003 Calculation of kinetic energy integrals... CPU time [min]: 0.007 Wall time [min]: 0.003 Calculation of nuclear attraction integrals... CPU time [min]: 0.007 Wall time [min]: 0.003 Calculation of prescreening integrals... CPU time [min]: 0.112 Wall time [min]: 0.030 Calculation of two-center Coulomb integrals... 1% done. 19% done. 37% done. 52% done. 70% done. 88% done. 100% done. CPU time [min]: 0.112 Wall time [min]: 0.030 Calculation of inverse square root of the two-center integral matrix... CPU time [min]: 0.116 Wall time [min]: 0.031 Calculation of three-center Coulomb integrals... 3% done. 20% done. 32% done. 46% done. 63% done. 90% done. 100% done. CPU time [min]: 0.129 Wall time [min]: 0.034 ************************ 2022-10-07 23:36:50 ************************* Executing scf... Allocation of 500.0 Mbytes of memory... ====================================================================== ITERATION STEP 1 CPU time [min]: 0.004 Wall time [min]: 0.004 Constructing Fock-matrix... Number of integral batches: 1 Occupied indices per batch: 35 CPU time [min]: 0.008 Wall time [min]: 0.005 RMS of [F,P]: 0.18996241991534 RMS of difference density: 0.04112101401929 Gap [au]: 0.42028488 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 -5139.8384395629655046 [AU] ====================================================================== ITERATION STEP 2 CPU time [min]: 0.008 Wall time [min]: 0.005 Constructing Fock-matrix... Number of integral batches: 1 Occupied indices per batch: 35 CPU time [min]: 0.012 Wall time [min]: 0.006 RMS of [F,P]: 0.11010566442704 RMS of difference density: 0.02574390768506 Gap [au]: 0.43971576 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 -5143.9390281599489754 [AU] ====================================================================== ITERATION STEP 3 CPU time [min]: 0.012 Wall time [min]: 0.006 Constructing Fock-matrix... Number of integral batches: 1 Occupied indices per batch: 35 CPU time [min]: 0.016 Wall time [min]: 0.007 RMS of [F,P]: 0.05824323242833 RMS of difference density: 0.00931205243118 Gap [au]: 0.43428697 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 -5144.6107684945263827 [AU] ====================================================================== ITERATION STEP 4 CPU time [min]: 0.017 Wall time [min]: 0.007 Constructing Fock-matrix... Number of integral batches: 1 Occupied indices per batch: 35 CPU time [min]: 0.021 Wall time [min]: 0.008 RMS of [F,P]: 0.00147779338883 RMS of difference density: 0.00071965894440 Gap [au]: 0.43626170 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 -5144.9100702533014555 [AU] ====================================================================== ITERATION STEP 5 CPU time [min]: 0.021 Wall time [min]: 0.008 Constructing Fock-matrix... Number of integral batches: 1 Occupied indices per batch: 35 CPU time [min]: 0.025 Wall time [min]: 0.009 RMS of [F,P]: 0.00054451785984 RMS of difference density: 0.00014107663269 Gap [au]: 0.43593987 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 -5144.9105837799052097 [AU] ====================================================================== ITERATION STEP 6 CPU time [min]: 0.026 Wall time [min]: 0.009 Constructing Fock-matrix... Number of integral batches: 1 Occupied indices per batch: 35 CPU time [min]: 0.030 Wall time [min]: 0.010 RMS of [F,P]: 0.00008604259949 RMS of difference density: 0.00009921396844 Gap [au]: 0.43592187 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 -5144.9106641142725493 [AU] ====================================================================== ITERATION STEP 7 CPU time [min]: 0.030 Wall time [min]: 0.010 Constructing Fock-matrix... Number of integral batches: 1 Occupied indices per batch: 35 CPU time [min]: 0.034 Wall time [min]: 0.011 RMS of [F,P]: 0.00001781057999 RMS of difference density: 0.00002400258992 Gap [au]: 0.43597615 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 -5144.9106737486545171 [AU] ====================================================================== ITERATION STEP 8 CPU time [min]: 0.034 Wall time [min]: 0.011 Constructing Fock-matrix... Number of integral batches: 1 Occupied indices per batch: 35 CPU time [min]: 0.038 Wall time [min]: 0.012 RMS of [F,P]: 0.00000269841772 RMS of difference density: 0.00000287381365 Gap [au]: 0.43598802 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 -5144.9106742012590985 [AU] ====================================================================== ITERATION STEP 9 CPU time [min]: 0.039 Wall time [min]: 0.012 Constructing Fock-matrix... Number of integral batches: 1 Occupied indices per batch: 35 CPU time [min]: 0.043 Wall time [min]: 0.013 RMS of [F,P]: 0.00000037138725 RMS of difference density: 0.00000059385006 Gap [au]: 0.43599086 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 -5144.9106742078829484 [AU] ====================================================================== ITERATION STEP 10 CPU time [min]: 0.043 Wall time [min]: 0.014 Constructing Fock-matrix... Number of integral batches: 1 Occupied indices per batch: 35 CPU time [min]: 0.047 Wall time [min]: 0.015 RMS of [F,P]: 0.00000004342560 RMS of difference density: 0.00000006451603 Gap [au]: 0.43599119 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 -5144.9106742080584809 [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: -5144.9106742080584809 [AU] RETURNING FROM SCF ALGORITHM ====================================================================== ************************ 2022-10-07 23:36:51 ************************* Executing integ... Allocation of 500.0 Mbytes of memory... Basis set information: Maximum angular momentum: i Maximum number of contracted Gaussians: 17 Maximum number of primitive Gaussians: 24 Spherical harmonic GTOs are used. Conventional basis set: 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 Fitting basis set for the SCF calculation: 1 Br def2-qzvpp-ri-jk [ 20s 14p 13d 10f 7g 3h | 17s 13p 12d 9f 6g 3h ] 2 Br def2-qzvpp-ri-jk [ 20s 14p 13d 10f 7g 3h | 17s 13p 12d 9f 6g 3h ] Total number of basis functions: 532 Fitting basis set for the correlation calculation: 1 Br def2-qzvpp-ri [ 13s 12p 11d 9f 7g 5h 1i | 13s 12p 11d 9f 7g 5h 1i ] 2 Br def2-qzvpp-ri [ 13s 12p 11d 9f 7g 5h 1i | 13s 12p 11d 9f 7g 5h 1i ] Total number of basis functions: 596 Calculation of prescreening integrals... CPU time [min]: 0.103 Wall time [min]: 0.028 Calculation of two-center Coulomb integrals... 1% done. 15% done. 27% done. 46% done. 61% done. 78% done. 96% done. 100% done. CPU time [min]: 0.103 Wall time [min]: 0.028 Cholesky decomposition of the inverse of the two-center matrix... CPU time [min]: 0.104 Wall time [min]: 0.028 Calculation of three-center Coulomb integrals... 3% done. 20% done. 32% done. 46% done. 63% done. 90% done. 100% done. CPU time [min]: 0.110 Wall time [min]: 0.030 ************************ 2022-10-07 23:36:53 ************************* Executing drpa... Three-index integral transformation and DF-MP2 calculation Allocation of 500.0 Mbytes of memory... Minimal memory requirement for (ai|P) integrals: 9.4 MB Calculating (ai|P) integrals... Number of integral batches: 1 Occupied indices per batch: 7 Transforming integrals of batch 1... CPU time [min]: 0.015 Wall time [min]: 0.005 Reference energy [au]: -5144.910674208058 DF-MP2 singlet pair energy [au]: -0.273924577707 DF-MP2 triplet pair energy [au]: -0.084151593097 DF-SCS-MP2 correlation energy [au]: -0.356760024280 DF-SCS-MP2 energy [au]: -5145.267434232339 DF-SOS-MP2 correlation energy [au]: -0.356101951019 DF-SOS-MP2 energy [au]: -5145.266776159077 DF-MP2 correlation energy [au]: -0.358076170804 DF-MP2 energy [au]: -5145.268750378862 Test job completed successfully. ************************ 2022-10-07 23:36:53 ************************* Normal termination of mrcc. **********************************************************************