********************************************************************** 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 ************************ 2018-03-20 08:47:51 ************************* Executing minp... Reading input from MINP... Input file: iface=dirac calc=FCI ccprog=mrcc cctol=8 mem=121000MB tprint=0.05 verbosity=3 symm=0 dens=0 refdet=vector 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Checking keyword combinations... Keywords: active=none agrid=ld0006-ld0590 basis= 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=fci ccmaxit=50 ccprog=mrcc cctol=8 charge=0 cialg=disk ciguess=off cmpgrp=auto core=frozen corembed=off dboc=off dendec=cholesky dens=0 dfalg=lineq 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=dirac intalg=auto itol=12 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=121000mb 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 ovltol=1e-7 ovosnorb=80.0 ptfreq=0.0 popul=off pressure=100000 qscf=off qmmm=off redcost_exc=off refdet=vector rest=0 rgrid=log3 rohftype=standard scfalg=auto scfdamp=off scfdiis=on scfdiis_end=50 scfdiis_start=1 scfdiis_step=1 scfdtol=9 scfext=10 scfiguess=sad scflshift=off scfmaxit=50 scftype= scftol=8 scspe=1.d0 scsps=1.2d0 scspt=0.33333333333333 scspv=1.d0 spairtol=1e-4 symm=0 talg=occ temp=298.15 test=off tprint=0.05 uncontract=off unit=angs verbosity=3 wpairtol=0.100000000E-05 ************************ 2018-03-20 08:47:51 ************************* Executing goldstone... Generation of CI equations in terms of H and C... Generation of antisymmetrized Goldstone diagrams... Number of diagrams in T^1 equations: 8 Number of diagrams in T^2 equations: 13 Number of diagrams in T^3 equations: 13 Number of diagrams in T^4 equations: 12 Number of diagrams in T^5 equations: 9 Translation of diagrams to factorized equations... Optimizing intermediate calculation... Number of floating-point operations per iteration step: 6.2234E+13 Probable CPU time per iteration step (hours): 622.34 Required memory (Mbytes): 22780.3 Number of intermediates: 66 Number of intermediates to be stored: 11 Length of intermediate file (Mbytes): 720.8 ************************ 2018-03-20 08:47:51 ************************* Executing xmrcc... ********************************************************************** CI( 5 ) calculation Allocation of****** Mbytes of memory... Number of spinorbitals: 240 Number of alpha electrons: 5 Number of beta electrons: 0 Spin multiplicity: 2 z-component of spin: 2.5 Spatial symmetry is not used. Convergence criterion: 1.0E-08 Construction of occupation graphs... Number of 0 -fold excitations: 1 Number of 1 -fold excitations: 575 Number of 2 -fold excitations: 65550 Number of 3 -fold excitations: 2469050 Number of 4 -fold excitations: 34566700 Number of 5 -fold excitations: 153476148 Total number of configurations: 190578024 Calculation of coupling coefficients... Length of intermediate file (Mbytes): 388.6 ====================================================================== Memory requirements /Mbyte/: Minimal Optimal Real*8: 24599.0505 24599.0505 Integer: 41221.6227 Total: 65820.6732 65820.6732 ************************ 2018-03-20 08:50:41 ************************* Executing mrcc... ********************************************************************** CI(*) calculation OpenMP parallel version is running. Number of CPUs: 6 Allocation of24599.1 Mbytes of memory... Number of spinors: 120 Number of electrons: 5 Spin multiplicity: 2 z-component of spin: 2.5 Spatial symmetry is not used. Convergence criterion: 1.0E-08 Construction of occupation graphs... Number of 0-fold excitations: 1 Number of 1-fold excitations: 575 Number of 2-fold excitations: 65550 Number of 3-fold excitations: 2469050 Number of 4-fold excitations: 34566700 Number of 5-fold excitations: 153476148 Total number of determinants: 190578024 Calculation of coupling coefficients... Initial cluster amplitudes are generated. Length of intermediate file (Mbytes): 388.6 Reading integral list from files MRCONEE and MDCINT... Sorting integrals... Energy of reference determinant [au]: -24.536614758182 Calculation of diagonal elements of Hamiltonian... Starting CI iteration for root 1 ... ====================================================================== Norm of residual vector: 0.53422411 Convergence: 1.00000000 CPU time [min]: 341.468 Wall time [min]: 61.691 Iteration 1 CI energy: -24.53661476 Energy decrease: 0.0000E+00 ====================================================================== Norm of residual vector: 0.18447909 Convergence: 0.25412545 CPU time [min]: 681.422 Wall time [min]: 120.372 Iteration 2 CI energy: -24.61227958 Energy decrease: 0.07566482 ====================================================================== Norm of residual vector: 0.04085784 Convergence: 0.04901264 CPU time [min]: 1020.624 Wall time [min]: 178.859 Iteration 3 CI energy: -24.61759669 Energy decrease: 0.00531711 ====================================================================== Norm of residual vector: 0.00912471 Convergence: 0.01044645 CPU time [min]: 1361.546 Wall time [min]: 237.991 Iteration 4 CI energy: -24.61787067 Energy decrease: 0.00027398 ====================================================================== Norm of residual vector: 0.00197045 Convergence: 0.00249648 CPU time [min]: 1701.376 Wall time [min]: 297.168 Iteration 5 CI energy: -24.61788295 Energy decrease: 0.00001228 ====================================================================== Norm of residual vector: 0.00066808 Convergence: 0.00081041 CPU time [min]: 2041.417 Wall time [min]: 356.675 Iteration 6 CI energy: -24.61788366 Energy decrease: 0.00000071 ====================================================================== Norm of residual vector: 0.00027057 Convergence: 0.00034480 CPU time [min]: 2382.190 Wall time [min]: 416.306 Iteration 7 CI energy: -24.61788374 Energy decrease: 0.00000008 ====================================================================== Norm of residual vector: 0.00011208 Convergence: 0.00013178 CPU time [min]: 2723.759 Wall time [min]: 475.783 Iteration 8 CI energy: -24.61788376 Energy decrease: 0.00000002 ====================================================================== Norm of residual vector: 0.00003860 Convergence: 0.00004597 CPU time [min]: 3066.241 Wall time [min]: 536.044 Iteration 9 CI energy: -24.61788376 Energy decrease: 2.8469E-09 ====================================================================== Norm of residual vector: 0.00001083 Convergence: 0.00001137 CPU time [min]: 3410.713 Wall time [min]: 596.776 Iteration 10 CI energy: -24.61788376 Energy decrease: 2.6623E-10 ====================================================================== Norm of residual vector: 0.00000249 Convergence: 0.00000294 CPU time [min]: 3755.802 Wall time [min]: 658.069 Iteration 11 CI energy: -24.61788376 Energy decrease: 1.8129E-11 ====================================================================== Norm of residual vector: 0.00000074 Convergence: 0.00000081 CPU time [min]: 4101.786 Wall time [min]: 719.200 Iteration 12 CI energy: -24.61788376 Energy decrease: 1.0409E-12 ====================================================================== Norm of residual vector: 0.00000036 Convergence: 0.00000046 CPU time [min]: 4446.765 Wall time [min]: 780.765 Iteration 13 CI energy: -24.61788376 Energy decrease: 1.3145E-13 ====================================================================== Norm of residual vector: 0.00000039 Convergence: 0.00000040 CPU time [min]: 4793.081 Wall time [min]: 842.552 Iteration 14 CI energy: -24.61788376 Energy decrease: 6.0396E-14 ====================================================================== Norm of residual vector: 0.00000106 Convergence: 0.00000119 CPU time [min]: 5139.515 Wall time [min]: 904.237 Iteration 15 CI energy: -24.61788376 Energy decrease: 2.2027E-13 ====================================================================== Norm of residual vector: 0.00000352 Convergence: 0.00000400 CPU time [min]: 5486.385 Wall time [min]: 966.329 Iteration 16 CI energy: -24.61788376 Energy decrease: 2.4123E-12 ====================================================================== Norm of residual vector: 0.00000364 Convergence: 0.00000375 CPU time [min]: 5834.897 Wall time [min]: 1028.791 Iteration 17 CI energy: -24.61788376 Energy decrease: 7.8053E-12 ====================================================================== Norm of residual vector: 0.00000111 Convergence: 0.00000120 CPU time [min]: 6185.571 Wall time [min]: 1091.960 Iteration 18 CI energy: -24.61788376 Energy decrease: 2.6112E-12 ====================================================================== Norm of residual vector: 0.00000026 Convergence: 0.00000028 CPU time [min]: 6538.276 Wall time [min]: 1155.517 Iteration 19 CI energy: -24.61788376 Energy decrease: 1.8829E-13 ====================================================================== Norm of residual vector: 0.00000007 Convergence: 0.00000007 CPU time [min]: 6940.693 Wall time [min]: 1231.469 Iteration 20 CI energy: -24.61788376 Energy decrease: 7.1054E-15 ====================================================================== Norm of residual vector: 0.0000E+00 Convergence: 1.8447E-08 CPU time [min]: 7340.707 Wall time [min]: 1309.915 Iteration 21 CI energy: -24.61788376 Energy decrease: 3.5527E-15 ====================================================================== Iteration has converged in 21 steps. Final results: Total CI(*) energy [au]: -24.617883762334 Dominant CI coefficients Printing threshold: 5.00E-02 0.962085 3a -> 63a -0.144823 2a 3a 62a -> 4a 63a 64a -0.144823 2a 3a 62a -> 5a 63a 65a ************************ 2018-03-21 06:43:30 ************************* Normal termination of mrcc. **********************************************************************