********************************************************************** 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 ************************ 2026-01-07 12:35:58 ************************* Executing minp... Reading input from MINP... Input file: #Water test mem=500mb calc=ccsd basis=cc-pvdz gopt=full geom O H 1 r1 H 1 r2 2 a2 r1=0.9 r2=0.9 a2=100.0 Checking keyword combinations... Keywords: active=none agrid=ld0006-ld0590 agrid_pssp=ld0006-ld0194 agrid_pssp_sm=ld0006-ld0074 basis=cc-pvdz 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=ccsd ccmaxit=50 ccprog=mrcc ccsdalg=disk ccsdmkl=seq ccsdrest=off ccsdthreads=2 cctol=8 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=2 denscorr=0 dfalg=invsqrt 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=zmat gopt=full 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=12 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=500mb mmprog= molden=on mp2ongrid=off mpitasks=1 mulmet=0 mult= 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=bfgs optmaxit=50 optetol=1e-6 optex=0 optgtol=1e-4 optstol=1e-4 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=mulli 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=9 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=8 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= 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 gopt is on: full %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% Geometry Optimization has started ************************ 2026-01-07 12:36:00 ************************* Executing integ... Allocation of 500.0 Mbytes of memory... Number of atoms: 3 Charge: 0 Number of electrons: 10 Number of core electrons: 2 Spin multiplicity: 1 Cartesian coordinates [bohr] Atomic mass [AMU] Z 1 O 0.00000000 0.00000000 0.00000000 15.994915 8 2 H 1.70075351 0.00000000 0.00000000 1.007825 1 3 H -0.29533275 1.67491525 0.00000000 1.007825 1 This molecule is an asymmetric top. This molecule is planar. Rotational constants [cm-1]: 28.138876310867 17.594965009014 10.825737130186 Point group: C2v Computational point group: C2v Cartesian coordinates in standard orientation [bohr] 1 O 0.00000000 0.00000000 -0.12234795 2 H 0.00000000 -1.30285278 0.97087534 3 H 0.00000000 1.30285278 0.97087534 Nuclear repulsion energy [au]: 9.791368072057 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 O cc-pvdz [ 9s 4p 1d | 3s 2p 1d ] 2 H cc-pvdz [ 4s 1p | 2s 1p ] 3 H cc-pvdz [ 4s 1p | 2s 1p ] Total number of basis functions: 24 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.O.cc-pvdz.0 Generating SCFDENSITIES.H.cc-pvdz.0 CPU time [min]: 0.005 Wall time [min]: 0.048 Character table for point group C2v: E C2 Qh Qv A1 1 1 1 1 B1 1 -1 1 -1 B2 1 -1 -1 1 A2 1 1 -1 -1 Number of basis functions per irrep: A1 11 B1 7 B2 4 A2 2 Calculation of overlap integrals... CPU time [min]: 0.005 Wall time [min]: 0.048 Calculation of the square root of the overlap matrix... Minimum eigenvalue of the overlap matrix: 0.162203E-01 CPU time [min]: 0.005 Wall time [min]: 0.049 Calculation of kinetic energy integrals... CPU time [min]: 0.005 Wall time [min]: 0.049 Calculation of dipole moment integrals... CPU time [min]: 0.005 Wall time [min]: 0.049 Calculation of second moment integrals... CPU time [min]: 0.005 Wall time [min]: 0.049 Calculation of third moment integrals... CPU time [min]: 0.006 Wall time [min]: 0.049 Calculation of nuclear attraction integrals... CPU time [min]: 0.006 Wall time [min]: 0.049 Calculation of prescreening integrals... CPU time [min]: 0.006 Wall time [min]: 0.049 Calculation of two-electron integrals... 2% done. 21% done. 40% done. 59% done. 100% done. CPU time [min]: 0.007 Wall time [min]: 0.050 ************************ 2026-01-07 12:36:03 ************************* Executing scf... Allocation of 500.0 Mbytes of memory... ====================================================================== ITERATION STEP 1 CPU time [min]: 0.007 Wall time [min]: 0.007 RMS of [F,P]: 0.18020649385510 RMS of difference density: 0.16793084537086 Gap [au]: 0.75698685 ALPHA OCC: 3 1 1 0 BETA OCC: 3 1 1 0 ***HARTREE-FOCK ENERGY IN STEP 1 IS -75.6797099086489595 [AU] ====================================================================== ITERATION STEP 2 CPU time [min]: 0.008 Wall time [min]: 0.008 RMS of [F,P]: 0.02589131025537 RMS of difference density: 0.03424307252846 Gap [au]: 0.66620364 ALPHA OCC: 3 1 1 0 BETA OCC: 3 1 1 0 ***HARTREE-FOCK ENERGY IN STEP 2 IS -76.0068627811887438 [AU] ====================================================================== ITERATION STEP 3 CPU time [min]: 0.008 Wall time [min]: 0.008 RMS of [F,P]: 0.01026151284754 RMS of difference density: 0.01198288792133 Gap [au]: 0.70157274 ALPHA OCC: 3 1 1 0 BETA OCC: 3 1 1 0 ***HARTREE-FOCK ENERGY IN STEP 3 IS -76.0186380438550060 [AU] ====================================================================== ITERATION STEP 4 CPU time [min]: 0.008 Wall time [min]: 0.008 RMS of [F,P]: 0.00232780968082 RMS of difference density: 0.00374453577207 Gap [au]: 0.69217165 ALPHA OCC: 3 1 1 0 BETA OCC: 3 1 1 0 ***HARTREE-FOCK ENERGY IN STEP 4 IS -76.0205447467105984 [AU] ====================================================================== ITERATION STEP 5 CPU time [min]: 0.009 Wall time [min]: 0.009 RMS of [F,P]: 0.00038813230163 RMS of difference density: 0.00059305294883 Gap [au]: 0.69244715 ALPHA OCC: 3 1 1 0 BETA OCC: 3 1 1 0 ***HARTREE-FOCK ENERGY IN STEP 5 IS -76.0206979076635889 [AU] ====================================================================== ITERATION STEP 6 CPU time [min]: 0.009 Wall time [min]: 0.009 RMS of [F,P]: 0.00003260561907 RMS of difference density: 0.00004837342636 Gap [au]: 0.69247179 ALPHA OCC: 3 1 1 0 BETA OCC: 3 1 1 0 ***HARTREE-FOCK ENERGY IN STEP 6 IS -76.0207018575293034 [AU] ====================================================================== ITERATION STEP 7 CPU time [min]: 0.010 Wall time [min]: 0.010 RMS of [F,P]: 0.00000815439380 RMS of difference density: 0.00001774724485 Gap [au]: 0.69246466 ALPHA OCC: 3 1 1 0 BETA OCC: 3 1 1 0 ***HARTREE-FOCK ENERGY IN STEP 7 IS -76.0207019057794895 [AU] ====================================================================== ITERATION STEP 8 CPU time [min]: 0.010 Wall time [min]: 0.010 RMS of [F,P]: 0.00000125367848 RMS of difference density: 0.00000290264854 Gap [au]: 0.69246242 ALPHA OCC: 3 1 1 0 BETA OCC: 3 1 1 0 ***HARTREE-FOCK ENERGY IN STEP 8 IS -76.0207019106729547 [AU] ====================================================================== ITERATION STEP 9 CPU time [min]: 0.010 Wall time [min]: 0.010 RMS of [F,P]: 0.00000010901306 RMS of difference density: 0.00000021900119 Gap [au]: 0.69246215 ALPHA OCC: 3 1 1 0 BETA OCC: 3 1 1 0 ***HARTREE-FOCK ENERGY IN STEP 9 IS -76.0207019107865989 [AU] ====================================================================== ITERATION STEP 10 CPU time [min]: 0.011 Wall time [min]: 0.011 RMS of [F,P]: 0.00000001401749 RMS of difference density: 0.00000002509977 Gap [au]: 0.69246212 ALPHA OCC: 3 1 1 0 BETA OCC: 3 1 1 0 ***HARTREE-FOCK ENERGY IN STEP 10 IS -76.0207019107871957 [AU] ====================================================================== ITERATION STEP 11 CPU time [min]: 0.011 Wall time [min]: 0.011 RMS of [F,P]: 0.00000000191717 RMS of difference density: 0.00000000407278 Gap [au]: 0.69246211 ALPHA OCC: 3 1 1 0 BETA OCC: 3 1 1 0 ***HARTREE-FOCK ENERGY IN STEP 11 IS -76.0207019107871815 [AU] ====================================================================== ITERATION STEP 12 CPU time [min]: 0.012 Wall time [min]: 0.012 RMS of [F,P]: 0.00000000021161 RMS of difference density: 0.00000000042372 Gap [au]: 0.69246211 ALPHA OCC: 3 1 1 0 BETA OCC: 3 1 1 0 ***HARTREE-FOCK ENERGY IN STEP 12 IS -76.0207019107872242 [AU] ====================================================================== SUCCESS... THE SCF ITERATION HAS CONVERGED! A1 B1 B2 A2 FINAL ALPHA OCC: 3 1 1 0 FINAL BETA OCC: 3 1 1 0 ***FINAL HARTREE-FOCK ENERGY: -76.0207019107872242 [AU] RETURNING FROM SCF ALGORITHM ====================================================================== ************************ 2026-01-07 12:36:04 ************************* Executing ovirt... ovirt, the routine of orbital optimization and integral transformation Wed Jan 7 12:36:04 CET 2026 Allocated memory: 500 Mb RHF calculation! integral transforamtion: AOs ------ MOs # of basis functions, # of int. blocks 24 1 100 % second part 100 % integral transformation is completed! CPU and WC time 0.24 0.24 AOs -> MOs inttol = 1.000000000000000E-012 12.0000000000000 Integrals are written to fort.55 Wed Jan 7 12:36:04 CET 2026 ovirt terminated normally ************************ 2026-01-07 12:36:04 ************************* 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: 3.1301E+06 Probable CPU time per iteration step (hours): 0.00 Required memory (Mbytes): 18.1 Number of intermediates: 161 Number of intermediates to be stored: 59 Length of intermediate file (Mbytes): 2.1 ************************ 2026-01-07 12:36:04 ************************* Executing xmrcc... ********************************************************************** CC( 2 ) calculation Allocation of 500.0 Mbytes of memory... Number of spinorbitals: 46 Number of alpha electrons: 4 Number of beta electrons: 4 Spin multiplicity: 1 z-component of spin: 0.0 Spatial symmetry: 1 Convergence criterion: 1.0E-08 Construction of occupation graphs... Number of 0 -fold excitations: 1 Number of 1 -fold excitations: 50 Number of 2 -fold excitations: 2056 Total number of configurations: 2107 Calculation of coupling coefficients... Length of intermediate file (Mbytes): 2.0 ====================================================================== ====================================================================== Memory requirements /Mbyte/: Minimal Optimal Real*8: 0.3236 2.1430 Integer: 0.5266 Total: 0.8502 2.6696 ************************ 2026-01-07 12:36:05 ************************* Executing mrcc... ********************************************************************** CCSD analytic gradient calculation OpenMP parallel version is running. Number of CPU cores: 1 Allocation of 2.1 Mbytes of memory... Number of spinorbitals: 46 Number of alpha electrons: 4 Number of beta electrons: 4 Spin multiplicity: 1 z-component of spin: 0.0 Spatial symmetry: 1 Convergence criterion: 1.0E-08 Construction of occupation graphs... Number of 0-fold excitations: 1 Number of 1-fold excitations: 50 Number of 2-fold excitations: 2056 Total number of determinants: 2107 Calculation of coupling coefficients... Initial cluster amplitudes are generated. Length of intermediate file (Mbytes): 2.0 Reading integral list from unit 55... Sorting integrals... Energy of reference determinant [au]: -76.020701910787 Length of property integral file (Mbytes): 2.6 Property value for ref. det., X-DIP: 0.000000000000 Sorting integrals... Property value for ref. det., Y-DIP: -0.000000000019 Sorting integrals... Property value for ref. det., Z-DIP: 0.811792827330 Sorting integrals... Calculation of diagonal elements of Hamiltonian... Calculation of MP denominators... Starting CC iteration... ====================================================================== Fatal error in mrcc. Program will stop. ************************ 2026-01-07 12:36:05 ************************* Error at the termination of mrcc. **********************************************************************