********************************************************************** 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 19:43:39 ************************* Executing minp... Reading input from MINP... Input file: # CCSDT calculation for H2O with 3-21G basis -75.71705388 basis=3-21G calc=CCSDT mem=50MB 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=50mb 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 19:43:39 ************************* Executing integ... Allocation of 50.0 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]: 0.001 Wall time [min]: 0.009 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]: 0.001 Wall time [min]: 0.009 Calculation of kinetic energy integrals... CPU time [min]: 0.001 Wall time [min]: 0.009 Calculation of nuclear attraction integrals... CPU time [min]: 0.001 Wall time [min]: 0.009 Calculation of prescreening integrals... CPU time [min]: 0.001 Wall time [min]: 0.009 Calculation of the square root of the overlap matrix... CPU time [min]: 0.001 Wall time [min]: 0.009 Calculation of two-electron integrals... 3% done. 53% done. 100% done. CPU time [min]: 0.002 Wall time [min]: 0.009 ************************ 2018-04-15 19:43:40 ************************* Executing scf... Allocation of 50.0 Mbytes of memory... ====================================================================== ITERATION STEP 1 CPU time [min]: 0.001 Wall time [min]: 0.001 ALPHA OCC: 3 1 1 0 BETA OCC: 3 1 1 0 ***HARTREE-FOCK ENERGY IN STEP 1 IS -75.3935307637584771 [AU] ====================================================================== ITERATION STEP 2 CPU time [min]: 0.001 Wall time [min]: 0.001 ALPHA OCC: 3 1 1 0 BETA OCC: 3 1 1 0 ***HARTREE-FOCK ENERGY IN STEP 2 IS -75.5765241391500524 [AU] ====================================================================== ITERATION STEP 3 CPU time [min]: 0.001 Wall time [min]: 0.001 ALPHA OCC: 3 1 1 0 BETA OCC: 3 1 1 0 ***HARTREE-FOCK ENERGY IN STEP 3 IS -75.5833353167389959 [AU] ====================================================================== ITERATION STEP 4 CPU time [min]: 0.001 Wall time [min]: 0.001 ALPHA OCC: 3 1 1 0 BETA OCC: 3 1 1 0 ***HARTREE-FOCK ENERGY IN STEP 4 IS -75.5838418008360122 [AU] ====================================================================== ITERATION STEP 5 CPU time [min]: 0.001 Wall time [min]: 0.001 ALPHA OCC: 3 1 1 0 BETA OCC: 3 1 1 0 ***HARTREE-FOCK ENERGY IN STEP 5 IS -75.5839186903915135 [AU] ====================================================================== ITERATION STEP 6 CPU time [min]: 0.001 Wall time [min]: 0.001 ALPHA OCC: 3 1 1 0 BETA OCC: 3 1 1 0 ***HARTREE-FOCK ENERGY IN STEP 6 IS -75.5839227359946904 [AU] ====================================================================== ITERATION STEP 7 CPU time [min]: 0.001 Wall time [min]: 0.001 ALPHA OCC: 3 1 1 0 BETA OCC: 3 1 1 0 ***HARTREE-FOCK ENERGY IN STEP 7 IS -75.5839230408791565 [AU] ====================================================================== ITERATION STEP 8 CPU time [min]: 0.001 Wall time [min]: 0.001 ALPHA OCC: 3 1 1 0 BETA OCC: 3 1 1 0 ***HARTREE-FOCK ENERGY IN STEP 8 IS -75.5839230545487624 [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: -75.5839230545487624 [AU] RETURNING FROM SCF ALGORITHM ====================================================================== ************************ 2018-04-15 19:43:40 ************************* Executing ovirt... ovirt, the routine of orbital optimization and integral transformation Sun Apr 15 19:43:40 CDT 2018 Allocated memory: 50 Mb RHF calculation! integral transforamtion: AOs ------ MOs # of basis functions, # of int. blocks 13 1 100 % second part 100 % integral transformation is completed! CPU and WC time 0.01 0.01 AOs -> MOs Integrals are written to fort.55 Sun Apr 15 19:43:40 CDT 2018 ovirt terminated normally ************************ 2018-04-15 19:43:40 ************************* Executing goldstone... Generation of CC equations in terms of H and T... Generation of antisymmetrized Goldstone diagrams... Number of diagrams in T^1 equations: 15 Number of diagrams in T^2 equations: 37 Number of diagrams in T^3 equations: 47 Translation of diagrams to factorized equations... Optimizing intermediate calculation... Number of floating-point operations per iteration step: 0.0000E+00 Probable CPU time per iteration step (hours): 0.00 Required memory (Mbytes): 0.7 Number of intermediates: 13 Number of intermediates to be stored: 11 Length of intermediate file (Mbytes): 0.3 ************************ 2018-04-15 19:43:40 ************************* Executing xmrcc... ********************************************************************** CC( 3 ) calculation Allocation of 25.0 Mbytes of memory... Number of spinorbitals: 24 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-06 Construction of occupation graphs... Number of 0 -fold excitations: 1 Number of 1 -fold excitations: 0 Number of 2 -fold excitations: 0 Number of 3 -fold excitations: 0 Total number of configurations: 1 Calculation of coupling coefficients... Length of intermediate file (Mbytes): 0.0 ====================================================================== Memory requirements /Mbyte/: Minimal Optimal Real*8: 0.0143 0.1632 Integer: 0.2683 Total: 0.2826 0.4315 ************************ 2018-04-15 19:43:40 ************************* Executing mrcc... ********************************************************************** CCSDT calculation OpenMP parallel version is running. Number of CPUs: 1 Allocation of 0.2 Mbytes of memory... Number of spinorbitals: 24 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-06 Construction of occupation graphs... Number of 0-fold excitations: 1 Number of 1-fold excitations: 0 Number of 2-fold excitations: 0 Number of 3-fold excitations: 0 Total number of determinants: 1 Calculation of coupling coefficients... Initial cluster amplitudes are generated. Length of intermediate file (Mbytes): 0.0 Reading integral list from unit 55... Sorting integrals... Energy of reference determinant [au]: -71.984884490127 Calculation of MP denominators... Starting CC iteration... ====================================================================== Norm of residual vector: 0.0000E+00 CPU time [min]: 0.000 Wall time [min]: 0.000 Iteration 1 CC energy: -71.98488449 Energy decrease: 0.0000E+00 ====================================================================== Iteration has converged in 1 steps. Final results: Total CCSDT energy [au]: -71.984884490127 Total MP2 energy [au]: -71.984884490127 ************************ 2018-04-15 19:43:40 ************************* Normal termination of mrcc. **********************************************************************