********************************************************************** MRCC program system ********************************************************************** Written by Mihaly Kallay, Zoltan Rolik, Jozsef Csontos, Istvan Ladjanszki, Lorant Szegedy, Bence Ladoczki, and Gyula Samu Department of Physical Chemistry and Materials Science Budapest University of Technology and Economics Budapest P.O.Box 91, H-1521 Hungary www.mrcc.hu ************************ 2020-09-18 16:42:57 ************************* Executing minp... Reading input from MINP... Input file: iface=dirac calc=CCSD mem=7500MB symm=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 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 Checking keyword combinations... Keywords: active=none agrid=LD0006-LD0302 basis= basopt=off bpcompo=0.985 bpcompv=0.98 calc=ccsd ccprog=mrcc cctol=6 charge=0 cialg=disk ciguess=off cmpgrp=auto core=frozen 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 ecp=auto edisp=off epert=none eps=0.975 excrad=1e30 excrad_fin=1e30 freq=0.0 gauss=spher geom=zmat gopt=off ghost=none gtol=7 hamilton=dc iface=dirac intalg=auto itol=10 lcorthr=loose lmp2dens=on lnoepso=3e-5 lnoepsv=1e-6 localcc=off maxact=off maxex=0 bfbasis=none mem=7500mb molden=on mult= nacto=0 nactv=0 naf_cor=off naf_scf=off nafalg=albe nchol=auto nstate=1 nsing=0 ntrip=0 occ= optalg= optmaxit=50 opttol=1e-6 orblocc=off orbloco=off orblocv=off osveps=1e-3 ovirt=off ovosnorb=80.0 popul=off qmmm=off refdet=vector rest=0 rgrid=gc rohftype=standard scspe=1.d0 scsps=1.2d0 scspt=0.33333333333333 scfalg=auto scfdamp=off scfdiis=on scfdiis_end=50 scfdiis_start=1 scfdiis_step=1 scfdtol=10 scfext=10 scfiguess=sad scflshift=off scfmaxit=50 scftype= scftol=6 spairtol=1e-4 steptol=1e-4 symm=0 talg=occ test=off tprint=off uncontract=off unit=angs verbosity=2 wpairtol=0.100000000E-05 ************************ 2020-09-18 16:42:57 ************************* 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... Number of floating-point operations per iteration step: 8.7846E+07 Probable CPU time per iteration step (hours): 0.00 Required memory (Mbytes): 2067.9 Number of intermediates: 43 Number of intermediates to be stored: 20 Length of intermediate file (Mbytes): 71.8 ************************ 2020-09-18 16:42:57 ************************* Executing xmrcc... ********************************************************************** CC( 2 ) calculation Allocation of2067.9 Mbytes of memory... Number of spinorbitals: 132 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-06 Construction of occupation graphs... Number of 0 -fold excitations: 1 Number of 1 -fold excitations: 305 Number of 2 -fold excitations: 18300 Total number of configurations: 18606 Calculation of coupling coefficients... Length of intermediate file (Mbytes): 35.8 ====================================================================== Memory requirements /Mbyte/: Minimal Optimal Real*8: 179.7185 268.4086 Integer: 0.2809 Total: 179.9994 268.6895 ************************ 2020-09-18 16:42:57 ************************* Executing mrcc... ********************************************************************** CCSD calculation OpenMP parallel version is running. Number of CPUs: 30 Allocation of 268.4 Mbytes of memory... Number of spinors: 66 Number of electrons: 5 Spin multiplicity: 2 z-component of spin: 2.5 Spatial symmetry is not used. Convergence criterion: 1.0E-06 Construction of occupation graphs... Number of 0-fold excitations: 1 Number of 1-fold excitations: 305 Number of 2-fold excitations: 18300 Total number of determinants: 18606 Calculation of coupling coefficients... Initial cluster amplitudes are generated. Length of intermediate file (Mbytes): 35.8 Reading integral list from files MRCONEE and MDCINT... Sorting integrals... Energy of reference determinant [au]: -15.054901061627 Calculation of MP denominators... Starting CC iteration... ====================================================================== Norm of residual vector: 0.99656267 CPU time [min]: 0.507 Wall time [min]: 0.028 Iteration 1 CC energy: -15.11685471 Energy decrease: 0.06195365 ====================================================================== Norm of residual vector: 0.11340918 CPU time [min]: 0.897 Wall time [min]: 0.046 Iteration 2 CC energy: -15.12964736 Energy decrease: 0.01279264 ====================================================================== Norm of residual vector: 0.01917452 CPU time [min]: 1.292 Wall time [min]: 0.063 Iteration 3 CC energy: -15.13020741 Energy decrease: 0.00056006 ====================================================================== Norm of residual vector: 0.00568335 CPU time [min]: 1.690 Wall time [min]: 0.081 Iteration 4 CC energy: -15.13035742 Energy decrease: 0.00015000 ====================================================================== Norm of residual vector: 0.00227703 CPU time [min]: 2.077 Wall time [min]: 0.098 Iteration 5 CC energy: -15.13040385 Energy decrease: 0.00004643 ====================================================================== Norm of residual vector: 0.00055001 CPU time [min]: 2.464 Wall time [min]: 0.116 Iteration 6 CC energy: -15.13040428 Energy decrease: 0.00000042 ====================================================================== Norm of residual vector: 0.00012197 CPU time [min]: 2.852 Wall time [min]: 0.133 Iteration 7 CC energy: -15.13040697 Energy decrease: 0.00000269 ====================================================================== Norm of residual vector: 0.00003487 CPU time [min]: 3.242 Wall time [min]: 0.150 Iteration 8 CC energy: -15.13040647 Energy decrease: 0.00000050 ====================================================================== Norm of residual vector: 0.00001143 CPU time [min]: 3.631 Wall time [min]: 0.167 Iteration 9 CC energy: -15.13040650 Energy decrease: 0.00000003 ====================================================================== Norm of residual vector: 0.00000296 CPU time [min]: 4.020 Wall time [min]: 0.185 Iteration 10 CC energy: -15.13040652 Energy decrease: 0.00000002 ====================================================================== Norm of residual vector: 0.00000088 CPU time [min]: 4.403 Wall time [min]: 0.202 Iteration 11 CC energy: -15.13040652 Energy decrease: 0.00000001 ====================================================================== Iteration has converged in 11 steps. Final results: Total CCSD energy [au]: -15.130406519536 ************************ 2020-09-18 16:43:10 ************************* Normal termination of mrcc. ********************************************************************** ********************************************************************** MRCC program system ********************************************************************** Written by Mihaly Kallay, Zoltan Rolik, Jozsef Csontos, Istvan Ladjanszki, Lorant Szegedy, Bence Ladoczki, and Gyula Samu Department of Physical Chemistry and Materials Science Budapest University of Technology and Economics Budapest P.O.Box 91, H-1521 Hungary www.mrcc.hu ************************ 2020-09-18 16:44:38 ************************* Executing minp... Reading input from MINP... Input file: iface=dirac hamilton=X2Cmmf calc=CCSD mem=7500MB symm=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 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 Checking keyword combinations... Keywords: active=none agrid=LD0006-LD0302 basis= basopt=off bpcompo=0.985 bpcompv=0.98 calc=ccsd ccprog=mrcc cctol=6 charge=0 cialg=disk ciguess=off cmpgrp=auto core=frozen 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 ecp=auto edisp=off epert=none eps=0.975 excrad=1e30 excrad_fin=1e30 freq=0.0 gauss=spher geom=zmat gopt=off ghost=none gtol=7 hamilton=x2cmmf iface=dirac intalg=auto itol=10 lcorthr=loose lmp2dens=on lnoepso=3e-5 lnoepsv=1e-6 localcc=off maxact=off maxex=0 bfbasis=none mem=7500mb molden=on mult= nacto=0 nactv=0 naf_cor=off naf_scf=off nafalg=albe nchol=auto nstate=1 nsing=0 ntrip=0 occ= optalg= optmaxit=50 opttol=1e-6 orblocc=off orbloco=off orblocv=off osveps=1e-3 ovirt=off ovosnorb=80.0 popul=off qmmm=off refdet=vector rest=0 rgrid=gc rohftype=standard scspe=1.d0 scsps=1.2d0 scspt=0.33333333333333 scfalg=auto scfdamp=off scfdiis=on scfdiis_end=50 scfdiis_start=1 scfdiis_step=1 scfdtol=10 scfext=10 scfiguess=sad scflshift=off scfmaxit=50 scftype= scftol=6 spairtol=1e-4 steptol=1e-4 symm=0 talg=occ test=off tprint=off uncontract=off unit=angs verbosity=2 wpairtol=0.100000000E-05 ************************ 2020-09-18 16:44:39 ************************* 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... Number of floating-point operations per iteration step: 8.7846E+07 Probable CPU time per iteration step (hours): 0.00 Required memory (Mbytes): 2067.9 Number of intermediates: 43 Number of intermediates to be stored: 20 Length of intermediate file (Mbytes): 71.8 ************************ 2020-09-18 16:44:39 ************************* Executing xmrcc... ********************************************************************** CC( 2 ) calculation Allocation of2067.9 Mbytes of memory... Number of spinorbitals: 132 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-06 Construction of occupation graphs... Number of 0 -fold excitations: 1 Number of 1 -fold excitations: 305 Number of 2 -fold excitations: 18300 Total number of configurations: 18606 Calculation of coupling coefficients... Length of intermediate file (Mbytes): 35.8 ====================================================================== Memory requirements /Mbyte/: Minimal Optimal Real*8: 179.7185 268.4086 Integer: 0.2809 Total: 179.9994 268.6895 ************************ 2020-09-18 16:44:39 ************************* Executing mrcc... ********************************************************************** CCSD calculation OpenMP parallel version is running. Number of CPUs: 30 Allocation of 268.4 Mbytes of memory... Number of spinors: 66 Number of electrons: 5 Spin multiplicity: 2 z-component of spin: 2.5 Spatial symmetry is not used. Convergence criterion: 1.0E-06 Construction of occupation graphs... Number of 0-fold excitations: 1 Number of 1-fold excitations: 305 Number of 2-fold excitations: 18300 Total number of determinants: 18606 Calculation of coupling coefficients... Initial cluster amplitudes are generated. Length of intermediate file (Mbytes): 35.8 Reading integral list from files MRCONEE and MDCINT... Sorting integrals... Calculation of MP denominators... Starting CC iteration... ====================================================================== Norm of residual vector: 0.99646875 CPU time [min]: 0.486 Wall time [min]: 0.025 Iteration 1 CC energy: NaN Energy decrease: NaN ====================================================================== Norm of residual vector: NaN CPU time [min]: 0.859 Wall time [min]: 0.042 Iteration 2 CC energy: NaN Energy decrease: NaN ====================================================================== Iteration has converged in 2 steps. Final results: Total CCSD energy [au]: NaN ************************ 2020-09-18 16:44:41 ************************* Normal termination of mrcc. **********************************************************************