********************************************************************** MRCC program system ********************************************************************** Written by Mihaly Kallay, Zoltan Rolik, Jozsef Csontos, Peter Nagy, Gyula Samu, David Mester, Jozsef Csoka, Bernat Szabo, Istvan Ladjanszki, Lorant Szegedy, Bence Ladoczki, Klara Petrov, Mate Farkas, Pal D. Mezei, and Bence Hegely 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: Feb 4, 2018 ************************ 2018-04-15 01:32:29 ************************* Executing minp... Reading input from MINP... Input file: # CCSDT calculation for H2O with 3-21G basis -75.71705388 basis=3-21G calc=CCSDT mem=5000MB geom H O 1 R1 H 2 R1 1 A R1=1.00000000000 A=104.0000000000 Checking keyword combinations... Keywords: active=none agrid=ld0006-ld0590 basis=3-21g basis_sm=none basopt=off bfbasis=none 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=ccsdt ccmaxit=50 ccprog=mrcc cctol=6 charge=0 cialg=disk ciguess=off cmpgrp=auto core=frozen corembed=off dboc=off dendec=cholesky dens=0 dfalg=invsqrt dfbasis_cor=none dfbasis_scf=none dfintran=ovirt dft=off diag=david domrad=10.d0 drpaalg=fit dual=off ecp=auto edisp=off embed=off epert=none eps=0.975 excrad=0.d0 excrad_fin=0.000000000D+00 freq=off gauss=spher geom=zmat gopt=off ghost=none gtol=7 grdens=off grtol=10 hamilton=dc iface=none intalg=auto itol=10 laptol=1.d-2 lcorthr=loose lccrest=off lmp2dens=on lnoepso=3e-5 lnoepsv=1e-6 localcc=off locintrf=disk maxact=off maxex=0 mem=5000mb molden=on mulmet=0 mult= 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= optalg= optmaxit=50 optetol=1e-6 optgtol=1e-4 optstol=1e-3 orblocc=off orbloco=off orblocv=off osveps=1e-3 ovirt=off ovosnorb=80.0 ptfreq=0.0 popul=off pressure=100000 qscf=off qmmm=off redcost_exc=off refdet=none rest=0 rgrid=log3 rohftype=standard scfalg=auto scfdamp=off scfdiis=on scfdiis_end=50 scfdiis_start=1 scfdiis_step=1 scfdtol=7 scfext=10 scfiguess=sad scflshift=off scfmaxit=50 scftype= scftol=6 scspe=1.d0 scsps=1.2d0 scspt=0.33333333333333 scspv=1.d0 spairtol=1e-4 symm= talg=occ temp=298.15 test=off tprint=off uncontract=off unit=angs verbosity=2 wpairtol=0.100000000E-05 ************************ 2018-04-15 01:32:29 ************************* Executing integ... Allocation of 5000.0 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 H 0.00000000 0.00000000 0.00000000 1.007825 1 2 O 1.88972613 0.00000000 0.00000000 15.994915 8 3 H 2.34689225 1.83359318 0.00000000 1.007825 1 This molecule is an asymmetric top. This molecule is planar. Rotational constants [cm-1]: 24.845217639046 13.468433031444 8.733862319752 Point group: C2v Computational point group: C2v Cartesian coordinates in standard orientation [bohr] 1 H 0.00000000 1.48912451 1.03322628 2 O 0.00000000 0.00000000 -0.13020530 3 H 0.00000000 -1.48912451 1.03322628 Nuclear repulsion energy [au]: 8.802603130391 Basis set information: Maximum angular momentum: p Maximum number of contracted Gaussians: 3 Maximum number of primitive Gaussians: 6 Spherical harmonic GTOs are used. 1 H 3-21g [ 3s | 2s ] 2 O 3-21g [ 6s 3p | 3s 2p ] 3 H 3-21g [ 3s | 2s ] Total number of basis functions: 13 Generating initial guess for the SCF calculation... CPU time [min]: 0.004 Wall time [min]: 0.004 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 7 B1 4 B2 2 A2 0 Calculation of overlap integrals... CPU time [min]: 0.004 Wall time [min]: 0.004 Calculation of kinetic energy integrals... CPU time [min]: 0.004 Wall time [min]: 0.004 Calculation of nuclear attraction integrals... CPU time [min]: 0.004 Wall time [min]: 0.004 Calculation of prescreening integrals... CPU time [min]: 0.004 Wall time [min]: 0.004 Calculation of the square root of the overlap matrix... CPU time [min]: 0.004 Wall time [min]: 0.005 Calculation of two-electron integrals... 3% done. 53% done. 100% done. CPU time [min]: 0.004 Wall time [min]: 0.005 ************************ 2018-04-15 01:32:29 ************************* Executing scf... Allocation of 5000.0 Mbytes of memory... ====================================================================== ITERATION STEP 1 CPU time [min]: 0.002 Wall time [min]: 0.002 ALPHA OCC: 3 1 1 0 BETA OCC: 3 1 1 0 ***HARTREE-FOCK ENERGY IN STEP 1 IS -75.3935307637586334 [AU] ====================================================================== ITERATION STEP 2 CPU time [min]: 0.003 Wall time [min]: 0.003 ALPHA OCC: 3 1 1 0 BETA OCC: 3 1 1 0 ***HARTREE-FOCK ENERGY IN STEP 2 IS -75.5765241391501377 [AU] ====================================================================== ITERATION STEP 3 CPU time [min]: 0.003 Wall time [min]: 0.003 ALPHA OCC: 3 1 1 0 BETA OCC: 3 1 1 0 ***HARTREE-FOCK ENERGY IN STEP 3 IS -75.5833353167390669 [AU] ====================================================================== ITERATION STEP 4 CPU time [min]: 0.003 Wall time [min]: 0.003 ALPHA OCC: 3 1 1 0 BETA OCC: 3 1 1 0 ***HARTREE-FOCK ENERGY IN STEP 4 IS -75.5838418008360975 [AU] ====================================================================== ITERATION STEP 5 CPU time [min]: 0.003 Wall time [min]: 0.003 ALPHA OCC: 3 1 1 0 BETA OCC: 3 1 1 0 ***HARTREE-FOCK ENERGY IN STEP 5 IS -75.5839186903916129 [AU] ====================================================================== ITERATION STEP 6 CPU time [min]: 0.004 Wall time [min]: 0.004 ALPHA OCC: 3 1 1 0 BETA OCC: 3 1 1 0 ***HARTREE-FOCK ENERGY IN STEP 6 IS -75.5839227359948467 [AU] ====================================================================== ITERATION STEP 7 CPU time [min]: 0.004 Wall time [min]: 0.004 ALPHA OCC: 3 1 1 0 BETA OCC: 3 1 1 0 ***HARTREE-FOCK ENERGY IN STEP 7 IS -75.5839230408793128 [AU] ====================================================================== ITERATION STEP 8 CPU time [min]: 0.004 Wall time [min]: 0.004 ALPHA OCC: 3 1 1 0 BETA OCC: 3 1 1 0 ***HARTREE-FOCK ENERGY IN STEP 8 IS -75.5839230545488334 [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: -75.5839230545488334 [AU] RETURNING FROM SCF ALGORITHM ====================================================================== ************************ 2018-04-15 01:32:29 ************************* Executing ovirt... ovirt, the routine of orbital optimization and integral transformation Sun Apr 15 01:32:30 CDT 2018 Virtual orbitals will be optimized for a molecular domain Allocated memory: 5000 Mb Fatal error in ovirt. Program will stop. ************************ 2018-04-15 01:32:30 ************************* Error at the termination of mrcc. **********************************************************************