********************************************************************** MRCC program system ********************************************************************** Written by Mihaly Kallay, Peter R. Nagy, David Mester, Laszlo Gyevi-Nagy, Jozsef Csoka, P. Bernat Szabo, Zoltan Rolik, Gyula Samu, Bence Hegely, Bence Ladoczki, Klara Petrov, Jozsef Csontos, Adam Ganyecz, Istvan Ladjanszki, Lorant Szegedy, Mate Farkas, Pal D. Mezei, Reka A. Horvath, and Balazs D. Lorincz Department of Physical Chemistry and Materials Science Budapest University of Technology and Economics Budapest P.O.Box 91, H-1521 Hungary www.mrcc.hu Version: 25.1.2 ************************ 2025-11-05 22:53:27 ************************* Executing minp... Reading input from MINP... Input file: calc=CCSDT basis=cc-pvtz charge=0 mult=1 cmpgrp=auto symm=1 mem=510GB unit=angs geom=xyz 12 C 1.448058981167 0.000000000000 0.000000000000 C -1.448058981167 0.000000000000 0.000000000000 C 0.680318257396 -1.274106656633 0.000000000000 C 0.680318257396 1.274106656633 0.000000000000 C -0.680318257396 1.274106656633 0.000000000000 C -0.680318257396 -1.274106656633 0.000000000000 O 2.688591455545 0.000000000000 0.000000000000 O -2.688591455545 0.000000000000 0.000000000000 H 1.267705675452 -2.197258525185 0.000000000000 H 1.267705675452 2.197258525185 0.000000000000 H -1.267705675452 2.197258525185 0.000000000000 H -1.267705675452 -2.197258525185 0.000000000000 Checking keyword combinations... Keywords: active=none agrid=ld0006-ld0590 agrid_pssp=ld0006-ld0194 agrid_pssp_sm=ld0006-ld0074 basis=cc-pvtz basis_sm=none basopt=off bfbasis=none bfgsmem=10 bfgstol=1.0d-3 boysalg=jacobi bpcompo=0.985 bpcompv=0.98 bpdfo=0.985 bpocc=0.985 bppdo=0.985 bppdv=0.98 bpedo=0.985 bpedv=0.98 bp_subsyso=0.95 bp_subsysv=0.95 cabscorr=off cabsdual=off calc=ccsdt ccmaxit=50 ccprog=mrcc ccsdalg=disk ccsdmkl=seq ccsdrest=off ccsdthreads=2 cctol=6 charge=0 cialg=disk ciguess=off cmpgrp=auto comprest=off coord_sys=ric core=frozen corembed=off csapprox=off cvs=off dboc=off deltaf12=off delocsomofact= dendec=cholesky dens=0 denscorr=0 dfalg=lineq dfbasis_cab=none dfbasis_cor=none dfbasis_scf=none dfbasis_scf_sm=auto dfintran=ovirt dft=off dhexc=adc(2) diag=david docc= domrad=10.d0 drpaalg=fit dual=off dual_df=off dyson=off ecp=auto edisp=off edisp_embed=off embed=off epairestfact=off epairscale=1.d0 etemp=300 epert=none eps= espcharge=off excrad=0.d0 excrad_f12=0.d0 excrad_fin=0.000000000D+00 fastdbbsc=v2 fitting=coulomb fmm=off fmmord=8 fnonorb= freq=off gamma=1.d0 gauss=spher geom=xyz gopt=off ghost=none gtol=7 grdens=off grid=auto grid_sm=auto gridbatch_cos=2000 grtol=10 guido_ct=off hamilton=dc iface=none incore=off intalg=auto ip_ea=off itol=10 laptol=1.d-2 lccoporder=trffirst lcorthr=normal lccrest=off ldfgrad_tol=8 lmp2dens=on lnoepso=0.d0 lnoepsv=1e-6 localcc=off localcorrsymm=off locintrf=disk mact= maxact=off maxdim=200 maxex=0 maxmicroit=100 mcscfiguess=hf mem=510gb mmprog= molden=on mp2ongrid=off mpitasks=1 mulmet=0 mult=1 nab=off nacto=0 nactv=0 naf_amp=3.16d-3 naf_cor=off naf_f12=off naf_scf=off nafalg=albe nafdens=off naftyp= nchol=auto ndeps=1e-3 nstate=1 nsing=0 nto=off ntrip=0 num_grad=off 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 pao_subsys_tol=1e-3 pao_tol=1e-3 pcm=off popul=off pressure=100000 pssp=off ptfreq=0.0 ptthreads=2 qmreg= qmmm=off qro=off qscf=off redcost_exc=off redcost_tddft=off refdet=none rest=0 rgrid=log3 rism=off rohfcore=semicanonical rohftype=standard 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 subsys_bopu=on symm=1 talg=occ temp=298.15 test=off theodore=off tlmo=0.999 tpao=0.94 tprint=off uncontract=off unit=angs usedisk=2 verbosity=2 wpairtol=0.100000000E-05 ************************ 2025-11-05 22:53:27 ************************* Executing integ... Allocation of 510.0 Gbytes of memory... Number of atoms: 12 Charge: 0 Number of electrons: 56 Number of core electrons: 16 Spin multiplicity: 1 Cartesian coordinates [bohr] Atomic mass [AMU] Z 1 C 2.73643489 0.00000000 0.00000000 12.000000 6 2 C -2.73643489 0.00000000 0.00000000 12.000000 6 3 C 1.28561518 -2.40771264 0.00000000 12.000000 6 4 C 1.28561518 2.40771264 0.00000000 12.000000 6 5 C -1.28561518 2.40771264 0.00000000 12.000000 6 6 C -1.28561518 -2.40771264 0.00000000 12.000000 6 7 O 5.08070151 0.00000000 0.00000000 15.994915 8 8 O -5.08070151 0.00000000 0.00000000 15.994915 8 9 H 2.39561653 -4.15221684 0.00000000 1.007825 1 10 H 2.39561653 4.15221684 0.00000000 1.007825 1 11 H -2.39561653 4.15221684 0.00000000 1.007825 1 12 H -2.39561653 -4.15221684 0.00000000 1.007825 1 This molecule is an asymmetric top. This molecule is planar. Rotational constants [cm-1]: 0.173105442863 0.054334082295 0.041353961550 Point group: D2h Computational point group: D2h Cartesian coordinates in standard orientation [bohr] 1 C 2.73643489 0.00000000 0.00000000 2 C -2.73643489 0.00000000 0.00000000 3 C 1.28561518 -2.40771264 0.00000000 4 C 1.28561518 2.40771264 0.00000000 5 C -1.28561518 2.40771264 0.00000000 6 C -1.28561518 -2.40771264 0.00000000 7 O 5.08070151 0.00000000 0.00000000 8 O -5.08070151 0.00000000 0.00000000 9 H 2.39561653 -4.15221684 0.00000000 10 H 2.39561653 4.15221684 0.00000000 11 H -2.39561653 4.15221684 0.00000000 12 H -2.39561653 -4.15221684 0.00000000 Nuclear repulsion energy [au]: 319.898461952995 Basis set information: Maximum angular momentum: f Maximum number of contracted Gaussians: 4 Maximum number of primitive Gaussians: 10 Spherical harmonic GTOs are used. 1 C cc-pvtz [ 10s 5p 2d 1f | 4s 3p 2d 1f ] 2 C cc-pvtz [ 10s 5p 2d 1f | 4s 3p 2d 1f ] 3 C cc-pvtz [ 10s 5p 2d 1f | 4s 3p 2d 1f ] 4 C cc-pvtz [ 10s 5p 2d 1f | 4s 3p 2d 1f ] 5 C cc-pvtz [ 10s 5p 2d 1f | 4s 3p 2d 1f ] 6 C cc-pvtz [ 10s 5p 2d 1f | 4s 3p 2d 1f ] 7 O cc-pvtz [ 10s 5p 2d 1f | 4s 3p 2d 1f ] 8 O cc-pvtz [ 10s 5p 2d 1f | 4s 3p 2d 1f ] 9 H cc-pvtz [ 5s 2p 1d | 3s 2p 1d ] 10 H cc-pvtz [ 5s 2p 1d | 3s 2p 1d ] 11 H cc-pvtz [ 5s 2p 1d | 3s 2p 1d ] 12 H cc-pvtz [ 5s 2p 1d | 3s 2p 1d ] Total number of basis functions: 296 Initializing the SAD routines for the initial guess... Checking the files required for the initial guess... Density files have not been found for the initial guess. Generating SCFDENSITIES.C.cc-pvtz.0 Generating SCFDENSITIES.O.cc-pvtz.0 Generating SCFDENSITIES.H.cc-pvtz.0 CPU time [min]: 0.096 Wall time [min]: 0.067 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 56 B1g 44 B2g 28 B3g 20 Au 20 B1u 28 B2u 44 B3u 56 Calculation of overlap integrals... CPU time [min]: 0.097 Wall time [min]: 0.068 Calculation of the square root of the overlap matrix... Minimum eigenvalue of the overlap matrix: 0.592366E-04 CPU time [min]: 0.104 Wall time [min]: 0.068 Calculation of kinetic energy integrals... CPU time [min]: 0.104 Wall time [min]: 0.068 Calculation of nuclear attraction integrals... CPU time [min]: 0.105 Wall time [min]: 0.068 Calculation of prescreening integrals... CPU time [min]: 0.134 Wall time [min]: 0.069 Calculation of two-electron integrals... 1% done. 12% done. 25% done. 38% done. 50% done. 62% done. 77% done. 93% done. 100% done. CPU time [min]: 1.513 Wall time [min]: 1.337 ************************ 2025-11-05 22:54:47 ************************* Executing scf... Allocation of 510.0 Gbytes of memory... ====================================================================== ITERATION STEP 1 CPU time [min]: 0.056 Wall time [min]: 0.011 RMS of [F,P]: 0.04501530144381 RMS of difference density: 0.06207855526614 Gap [au]: 0.01498487 ALPHA OCC: 8 3 2 1 0 2 5 7 BETA OCC: 8 3 2 1 0 2 5 7 ***HARTREE-FOCK ENERGY IN STEP 1 IS -377.1037964610001154 [AU] ====================================================================== ITERATION STEP 2 CPU time [min]: 0.197 Wall time [min]: 0.056 RMS of [F,P]: 0.03546377105496 RMS of difference density: 0.05501843579785 Gap [au]: 0.02730789 ALPHA OCC: 8 4 1 1 0 2 5 7 BETA OCC: 8 4 1 1 0 2 5 7 ***HARTREE-FOCK ENERGY IN STEP 2 IS -377.2437656397713113 [AU] ====================================================================== ITERATION STEP 3 CPU time [min]: 0.333 Wall time [min]: 0.095 RMS of [F,P]: 0.03531317911303 RMS of difference density: 0.02193427430943 Gap [au]: 0.18096667 ALPHA OCC: 8 4 1 1 0 2 5 7 BETA OCC: 8 4 1 1 0 2 5 7 ***HARTREE-FOCK ENERGY IN STEP 3 IS -377.9396530496530318 [AU] ====================================================================== ITERATION STEP 4 CPU time [min]: 0.476 Wall time [min]: 0.140 RMS of [F,P]: 0.01029751212692 RMS of difference density: 0.00944659820563 Gap [au]: 0.35491020 ALPHA OCC: 8 4 1 1 0 2 5 7 BETA OCC: 8 4 1 1 0 2 5 7 ***HARTREE-FOCK ENERGY IN STEP 4 IS -379.1775473805681145 [AU] ====================================================================== ITERATION STEP 5 CPU time [min]: 0.617 Wall time [min]: 0.184 RMS of [F,P]: 0.00196422959376 RMS of difference density: 0.00408907716268 Gap [au]: 0.40773326 ALPHA OCC: 8 4 1 1 0 2 5 7 BETA OCC: 8 4 1 1 0 2 5 7 ***HARTREE-FOCK ENERGY IN STEP 5 IS -379.3395958810095863 [AU] ====================================================================== ITERATION STEP 6 CPU time [min]: 0.759 Wall time [min]: 0.229 RMS of [F,P]: 0.00081453079176 RMS of difference density: 0.00154035279203 Gap [au]: 0.40410069 ALPHA OCC: 8 4 1 1 0 2 5 7 BETA OCC: 8 4 1 1 0 2 5 7 ***HARTREE-FOCK ENERGY IN STEP 6 IS -379.3526457104003953 [AU] ====================================================================== ITERATION STEP 7 CPU time [min]: 0.893 Wall time [min]: 0.266 RMS of [F,P]: 0.00032164093183 RMS of difference density: 0.00113838743332 Gap [au]: 0.40454340 ALPHA OCC: 8 4 1 1 0 2 5 7 BETA OCC: 8 4 1 1 0 2 5 7 ***HARTREE-FOCK ENERGY IN STEP 7 IS -379.3542710957847248 [AU] ====================================================================== ITERATION STEP 8 CPU time [min]: 1.028 Wall time [min]: 0.303 RMS of [F,P]: 0.00007692191331 RMS of difference density: 0.00036313217924 Gap [au]: 0.40501176 ALPHA OCC: 8 4 1 1 0 2 5 7 BETA OCC: 8 4 1 1 0 2 5 7 ***HARTREE-FOCK ENERGY IN STEP 8 IS -379.3547720585609682 [AU] ====================================================================== ITERATION STEP 9 CPU time [min]: 1.162 Wall time [min]: 0.340 RMS of [F,P]: 0.00001520924411 RMS of difference density: 0.00004405306444 Gap [au]: 0.40516501 ALPHA OCC: 8 4 1 1 0 2 5 7 BETA OCC: 8 4 1 1 0 2 5 7 ***HARTREE-FOCK ENERGY IN STEP 9 IS -379.3548073193103392 [AU] ====================================================================== ITERATION STEP 10 CPU time [min]: 1.297 Wall time [min]: 0.377 RMS of [F,P]: 0.00000372076882 RMS of difference density: 0.00000680470249 Gap [au]: 0.40511553 ALPHA OCC: 8 4 1 1 0 2 5 7 BETA OCC: 8 4 1 1 0 2 5 7 ***HARTREE-FOCK ENERGY IN STEP 10 IS -379.3548083980441561 [AU] ====================================================================== ITERATION STEP 11 CPU time [min]: 1.431 Wall time [min]: 0.414 RMS of [F,P]: 0.00000135717294 RMS of difference density: 0.00000272798352 Gap [au]: 0.40511712 ALPHA OCC: 8 4 1 1 0 2 5 7 BETA OCC: 8 4 1 1 0 2 5 7 ***HARTREE-FOCK ENERGY IN STEP 11 IS -379.3548084361739257 [AU] ====================================================================== ITERATION STEP 12 CPU time [min]: 1.566 Wall time [min]: 0.451 RMS of [F,P]: 0.00000030642026 RMS of difference density: 0.00000082632814 Gap [au]: 0.40510960 ALPHA OCC: 8 4 1 1 0 2 5 7 BETA OCC: 8 4 1 1 0 2 5 7 ***HARTREE-FOCK ENERGY IN STEP 12 IS -379.3548084404541783 [AU] ====================================================================== ITERATION STEP 13 CPU time [min]: 1.709 Wall time [min]: 0.496 RMS of [F,P]: 0.00000005088231 RMS of difference density: 0.00000021089304 Gap [au]: 0.40510873 ALPHA OCC: 8 4 1 1 0 2 5 7 BETA OCC: 8 4 1 1 0 2 5 7 ***HARTREE-FOCK ENERGY IN STEP 13 IS -379.3548084407153169 [AU] ====================================================================== ITERATION STEP 14 CPU time [min]: 1.851 Wall time [min]: 0.541 RMS of [F,P]: 0.00000000847194 RMS of difference density: 0.00000002742100 Gap [au]: 0.40510866 ALPHA OCC: 8 4 1 1 0 2 5 7 BETA OCC: 8 4 1 1 0 2 5 7 ***HARTREE-FOCK ENERGY IN STEP 14 IS -379.3548084407260603 [AU] ====================================================================== SUCCESS... THE SCF ITERATION HAS CONVERGED! Ag B1g B2g B3g Au B1u B2u B3u FINAL ALPHA OCC: 8 4 1 1 0 2 5 7 FINAL BETA OCC: 8 4 1 1 0 2 5 7 ***FINAL HARTREE-FOCK ENERGY: -379.3548084407260603 [AU] RETURNING FROM SCF ALGORITHM ====================================================================== ************************ 2025-11-05 22:55:23 ************************* Executing ovirt... ovirt, the routine of orbital optimization and integral transformation Wed Nov 5 10:55:23 PM EST 2025 Allocated memory: 522240 Mb RHF calculation! integral transforamtion: AOs ------ MOs # of basis functions, # of int. blocks 296 1 100 % second part Fatal error in ovirt. Program will stop. ************************ 2025-11-05 23:02:51 ************************* Error at the termination of mrcc. **********************************************************************