********************************************************************** MRCC program system ********************************************************************** Written by Mihaly Kallay, Peter R. Nagy, David Mester, Zoltan Rolik, Gyula Samu, Jozsef Csontos, Jozsef Csoka, P. Bernat Szabo, Laszlo Gyevi-Nagy, Bence Hegely, Istvan Ladjanszki, Lorant Szegedy, Bence Ladoczki, Klara Petrov, Mate Farkas, Pal D. Mezei, and Adam Ganyecz 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: February 22, 2020 ************************ 2020-03-28 17:43:02 ************************* Executing minp... Reading input from MINP... Input file: basis=aug-cc-pVQZ calc=CCSDT grdens=on core=corr mem=350GB itol=15 cctol=12 scftol=12 ovltol=1e-10 ccsdmkl=thr ccsdthreads=24 unit=angs geom=xyz 2 Ne 0.0 0.0 0.000 Ne 0.0 0.0 5.000 Checking keyword combinations... Keywords: active=none agrid=ld0006-ld0590 basis=aug-cc-pvqz basis_sm=none basopt=off bfbasis=none bfgsmem=10 bfgstol=1.0d-3 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 ccsdalg=disk ccsdmkl=thr ccsdrest=off ccsdthreads=24 cctol=8 charge=0 cialg=disk ciguess=off cmpgrp=auto core=corr corembed=off csapprox=off dboc=off dendec=cholesky dens=1 dfalg=invsqrt dfbasis_cor=none dfbasis_scf=none dfintran=ovirt dft=off dhexc=adc(2) diag=david docc= domrad=10.d0 drpaalg=fit dual=off ecp=auto edisp=off edisp_embed=off embed=off epert=none eps=0.975 excrad=0.d0 excrad_fin=0.000000000D+00 fmm=off fmmord=8 freq=off gauss=spher geom=xyz gopt=off ghost=none gtol=7 grdens=on grtol=10 hamilton=dc iface=none intalg=auto itol=15 laptol=1.d-2 lccoporder=trffirst lcorthr=normal lccrest=off lmp2dens=on lnoepso=0.d0 lnoepsv=1e-6 localcc=off localcorrsymm=off locintrf=disk mact= maxact=off maxdim=100 maxex=0 maxmicroit=100 mcscfiguess=hf mem=350gb molden=on mpitasks=1 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= oniom=off oniom_eechg=off oniom_pcm=off optalg= optmaxit=50 optetol=1e-6 optex= 0 optgtol=1e-4 optstol=1e-3 orblocc=off orbloce=off orbloco=off orblocv=off orblocguess=cholesky osveps=1e-3 ovirt=off ovltol=1e-10 ovosnorb=80.0 pcm=off popul=mulli pressure=100000 pssp=off ptfreq=0.0 ptthreads=2 qscf=off qmmm=off redcost_exc=off redcost_tddft=off refdet=none rest=0 rgrid=log3 rohfcore=semicanonical rohftype=standard scfalg=auto scfdamp=off scfdiis=on scfdiis_end=50 scfdiis_start=1 scfdiis_step=1 scfdtol=13 scfext=10 scfguessdens= scfiguess=sad scflshift=off scfmaxit=50 scftype= scftol=12 scspe=1.d0 scsph=1.d0 scsps=1.2d0 scspt=0.33333333333333 scspv=1.d0 spairtol=1e-4 subminp=top 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 ************************ 2020-03-28 17:43:03 ************************* Executing integ... Allocation of 350.0 Gbytes of memory... Number of atoms: 2 Charge: 0 Number of electrons: 20 Number of core electrons: 4 Spin multiplicity: 1 Cartesian coordinates [bohr] Atomic mass [AMU] Z 1 Ne 0.00000000 0.00000000 0.00000000 19.992436 10 2 Ne 0.00000000 0.00000000 9.44863063 19.992436 10 This molecule is linear. Rotational constants [cm-1]: 0.067456030107 Point group: Dxh Computational point group: D2h Cartesian coordinates in standard orientation [bohr] 1 Ne 0.00000000 0.00000000 -4.72431531 2 Ne 0.00000000 0.00000000 4.72431531 Nuclear repulsion energy [au]: 10.583544213400 Basis set information: Maximum angular momentum: g Maximum number of contracted Gaussians: 6 Maximum number of primitive Gaussians: 13 Spherical harmonic GTOs are used. 1 Ne aug-cc-pvqz [ 13s 7p 4d 3f 2g | 6s 5p 4d 3f 2g ] 2 Ne aug-cc-pvqz [ 13s 7p 4d 3f 2g | 6s 5p 4d 3f 2g ] Total number of basis functions: 160 Generating atomic densities for the SCF calculation... CPU time [min]: 0.072 Wall time [min]: 0.014 Character table for point group D2h: E C2z C2y C2x i Qxy Qxz Qyz Ag 1 1 1 1 1 1 1 1 B1g 1 1 -1 -1 1 1 -1 -1 B2g 1 -1 1 -1 1 -1 1 -1 B3g 1 -1 -1 1 1 -1 -1 1 Au 1 1 1 1 -1 -1 -1 -1 B1u 1 1 -1 -1 -1 -1 1 1 B2u 1 -1 1 -1 -1 1 -1 1 B3u 1 -1 -1 1 -1 1 1 -1 Number of basis functions per irrep: Ag 31 B1g 11 B2g 19 B3g 19 Au 11 B1u 31 B2u 19 B3u 19 Constructing integration grid for DFT... Angular integration grid: adaptive 590-point Lebedev quadrature Radial integration grid: Log3 quadrature Total number of grid points: 30946 CPU time [min]: 0.213 Wall time [min]: 0.020 Calculation of overlap integrals... CPU time [min]: 0.215 Wall time [min]: 0.020 Calculation of the square root of the overlap matrix... Minimum eigenvalue of the overlap matrix: 0.511771E-03 CPU time [min]: 0.218 Wall time [min]: 0.021 Calculation of kinetic energy integrals... CPU time [min]: 0.218 Wall time [min]: 0.021 Calculation of dipole moment integrals... CPU time [min]: 0.218 Wall time [min]: 0.021 Calculation of second moment integrals... CPU time [min]: 0.219 Wall time [min]: 0.021 Calculation of third moment integrals... CPU time [min]: 0.220 Wall time [min]: 0.021 Calculation of nuclear attraction integrals... CPU time [min]: 0.220 Wall time [min]: 0.021 Calculation of prescreening integrals... CPU time [min]: 0.328 Wall time [min]: 0.027 Calculation of two-electron integrals... 2% done. 16% done. 33% done. 62% done. 100% done. CPU time [min]: 1.158 Wall time [min]: 0.096 ************************ 2020-03-28 17:43:08 ************************* Executing scf... Allocation of 350.0 Gbytes of memory... ====================================================================== ITERATION STEP 1 CPU time [min]: 0.003 Wall time [min]: 0.002 Calculating the exchange-correlation matrix... CPU time [min]: 0.126 Wall time [min]: 0.009 RMS of difference density: 0.00557855841461 Gap [au]: 1.02028294 ALPHA OCC: 3 0 1 1 0 3 1 1 BETA OCC: 3 0 1 1 0 3 1 1 ***HARTREE-FOCK ENERGY IN STEP 1 IS -257.0852846788475290 [AU] ====================================================================== ITERATION STEP 2 CPU time [min]: 0.129 Wall time [min]: 0.009 Calculating the exchange-correlation matrix... CPU time [min]: 0.296 Wall time [min]: 0.016 RMS of [F,P]: 0.00063501392576 RMS of difference density: 0.00037208343556 Gap [au]: 1.01336743 ALPHA OCC: 3 0 1 1 0 3 1 1 BETA OCC: 3 0 1 1 0 3 1 1 ***HARTREE-FOCK ENERGY IN STEP 2 IS -257.0874648015056323 [AU] ====================================================================== ITERATION STEP 3 CPU time [min]: 0.299 Wall time [min]: 0.016 Calculating the exchange-correlation matrix... CPU time [min]: 0.464 Wall time [min]: 0.023 RMS of [F,P]: 0.00022513359418 RMS of difference density: 0.00015897415552 Gap [au]: 1.01610343 ALPHA OCC: 3 0 1 1 0 3 1 1 BETA OCC: 3 0 1 1 0 3 1 1 ***HARTREE-FOCK ENERGY IN STEP 3 IS -257.0875035614282069 [AU] ====================================================================== ITERATION STEP 4 CPU time [min]: 0.468 Wall time [min]: 0.023 Calculating the exchange-correlation matrix... CPU time [min]: 0.624 Wall time [min]: 0.029 RMS of [F,P]: 0.00004686186167 RMS of difference density: 0.00002332411186 Gap [au]: 1.01568355 ALPHA OCC: 3 0 1 1 0 3 1 1 BETA OCC: 3 0 1 1 0 3 1 1 ***HARTREE-FOCK ENERGY IN STEP 4 IS -257.0875122959461692 [AU] ====================================================================== ITERATION STEP 5 CPU time [min]: 0.627 Wall time [min]: 0.030 Calculating the exchange-correlation matrix... CPU time [min]: 0.792 Wall time [min]: 0.037 RMS of [F,P]: 0.00000217081341 RMS of difference density: 0.00000186128799 Gap [au]: 1.01567827 ALPHA OCC: 3 0 1 1 0 3 1 1 BETA OCC: 3 0 1 1 0 3 1 1 ***HARTREE-FOCK ENERGY IN STEP 5 IS -257.0875126368275687 [AU] ====================================================================== ITERATION STEP 6 CPU time [min]: 0.795 Wall time [min]: 0.037 Calculating the exchange-correlation matrix... CPU time [min]: 0.961 Wall time [min]: 0.044 RMS of [F,P]: 0.00000008604019 RMS of difference density: 0.00000009247800 Gap [au]: 1.01567893 ALPHA OCC: 3 0 1 1 0 3 1 1 BETA OCC: 3 0 1 1 0 3 1 1 ***HARTREE-FOCK ENERGY IN STEP 6 IS -257.0875126383494944 [AU] ====================================================================== ITERATION STEP 7 CPU time [min]: 0.964 Wall time [min]: 0.044 Calculating the exchange-correlation matrix... CPU time [min]: 1.120 Wall time [min]: 0.050 RMS of [F,P]: 0.00000000406038 RMS of difference density: 0.00000000634202 Gap [au]: 1.01567891 ALPHA OCC: 3 0 1 1 0 3 1 1 BETA OCC: 3 0 1 1 0 3 1 1 ***HARTREE-FOCK ENERGY IN STEP 7 IS -257.0875126383530187 [AU] ====================================================================== ITERATION STEP 8 CPU time [min]: 1.124 Wall time [min]: 0.050 Calculating the exchange-correlation matrix... CPU time [min]: 1.280 Wall time [min]: 0.057 RMS of [F,P]: 0.00000000049110 RMS of difference density: 0.00000000056605 Gap [au]: 1.01567891 ALPHA OCC: 3 0 1 1 0 3 1 1 BETA OCC: 3 0 1 1 0 3 1 1 ***HARTREE-FOCK ENERGY IN STEP 8 IS -257.0875126383533029 [AU] ====================================================================== ITERATION STEP 9 CPU time [min]: 1.284 Wall time [min]: 0.057 Calculating the exchange-correlation matrix... CPU time [min]: 1.449 Wall time [min]: 0.064 RMS of [F,P]: 0.00000000003114 RMS of difference density: 0.00000000003742 Gap [au]: 1.01567891 ALPHA OCC: 3 0 1 1 0 3 1 1 BETA OCC: 3 0 1 1 0 3 1 1 ***HARTREE-FOCK ENERGY IN STEP 9 IS -257.0875126383531324 [AU] ====================================================================== ITERATION STEP 10 CPU time [min]: 1.452 Wall time [min]: 0.064 Calculating the exchange-correlation matrix... CPU time [min]: 1.609 Wall time [min]: 0.071 RMS of [F,P]: 0.00000000000657 RMS of difference density: 0.00000000000909 Gap [au]: 1.01567891 ALPHA OCC: 3 0 1 1 0 3 1 1 BETA OCC: 3 0 1 1 0 3 1 1 ***HARTREE-FOCK ENERGY IN STEP 10 IS -257.0875126383533598 [AU] ====================================================================== ITERATION STEP 11 CPU time [min]: 1.612 Wall time [min]: 0.071 Calculating the exchange-correlation matrix... CPU time [min]: 1.769 Wall time [min]: 0.077 RMS of [F,P]: 0.00000000000046 RMS of difference density: 0.00000000000063 Gap [au]: 1.01567891 ALPHA OCC: 3 0 1 1 0 3 1 1 BETA OCC: 3 0 1 1 0 3 1 1 ***HARTREE-FOCK ENERGY IN STEP 11 IS -257.0875126383530755 [AU] ====================================================================== ITERATION STEP 12 CPU time [min]: 1.772 Wall time [min]: 0.077 Calculating the exchange-correlation matrix... CPU time [min]: 1.937 Wall time [min]: 0.084 RMS of [F,P]: 0.00000000000004 RMS of difference density: 0.00000000000002 Gap [au]: 1.01567891 ALPHA OCC: 3 0 1 1 0 3 1 1 BETA OCC: 3 0 1 1 0 3 1 1 ***HARTREE-FOCK ENERGY IN STEP 12 IS -257.0875126383531324 [AU] ====================================================================== SUCCESS... THE SCF ITERATION HAS CONVERGED! Ag B1g B2g B3g Au B1u B2u B3u FINAL ALPHA OCC: 3 0 1 1 0 3 1 1 FINAL BETA OCC: 3 0 1 1 0 3 1 1 ***FINAL HARTREE-FOCK ENERGY: -257.0875126383531324 [AU] RETURNING FROM SCF ALGORITHM ====================================================================== ************************ 2020-03-28 17:43:14 ************************* Executing ovirt... ovirt, the routine of orbital optimization and integral transformation Sat Mar 28 17:43:14 MSK 2020 Allocated memory: 358400 Mb RHF calculation! integral transforamtion: AOs ------ MOs # of basis functions, # of int. blocks 160 1 100 % second part 100 % integral transformation is completed! CPU and WC time 210.72 31.92 AOs -> MOs inttol = 1.000000000000000E-015 15.0000000000000 Integrals are written to fort.55 Sat Mar 28 17:44:17 MSK 2020 ovirt terminated normally ************************ 2020-03-28 17:44:18 ************************* 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... Optimizing right-hand EOMCC calculation... Optimizing left-hand EOMCC calculation... Optimizing density-matrix calculation... Number of floating-point operations per iteration step: 8.8565E+12 Probable CPU time per iteration step (hours): 88.57 Required memory (Mbytes): 66799.0 Number of intermediates: 288 Number of intermediates to be stored: 104 Length of intermediate file (Mbytes): 5983.7 ************************ 2020-03-28 17:44:18 ************************* Executing xmrcc... ********************************************************************** CC( 3 ) calculation Allocation of****** Mbytes of memory... Number of spinorbitals: 320 Number of alpha electrons: 10 Number of beta electrons: 10 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: 480 Number of 2 -fold excitations: 421078 Number of 3 -fold excitations: 205801488 Total number of configurations: 206223047 Calculation of coupling coefficients... Length of intermediate file (Mbytes): 4163.3 ====================================================================== ====================================================================== Memory requirements /Mbyte/: Minimal Optimal Real*8: 34060.8043 34060.8043 Integer: 144.5924 Total: 34205.3967 34205.3967 ************************ 2020-03-28 17:44:25 ************************* Executing mrcc... ********************************************************************** CCSDT analytic gradient calculation OpenMP parallel version is running. Number of CPU cores: 24 Allocation of34060.8 Mbytes of memory... Number of spinorbitals: 320 Number of alpha electrons: 10 Number of beta electrons: 10 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: 480 Number of 2-fold excitations: 421078 Number of 3-fold excitations: 205801488 Total number of determinants: 206223047 Calculation of coupling coefficients... Initial cluster amplitudes are generated. Length of intermediate file (Mbytes): 4163.3 Reading integral list from unit 55... Sorting integrals... Energy of reference determinant [au]: -257.087512638353 Length of property integral file (Mbytes): 2812.3 Property value for ref. det., X-DIP: 0.000000000000 Sorting integrals... Property value for ref. det., Y-DIP: 0.000000000000 Sorting integrals... Property value for ref. det., Z-DIP: -0.000000000000 Sorting integrals... Calculation of diagonal elements of Hamiltonian... Calculation of MP denominators... Starting CC iteration... ====================================================================== Norm of residual vector: 3.84012707 CPU time [min]: 85.378 Wall time [min]: 8.190 Iteration 1 CC energy: -257.74754592 Energy decrease: 0.66003328 ====================================================================== Norm of residual vector: 0.56011349 CPU time [min]: 161.478 Wall time [min]: 15.352 Iteration 2 CC energy: -257.74223843 Energy decrease: 0.00530749 ====================================================================== Norm of residual vector: 0.09797846 CPU time [min]: 248.801 Wall time [min]: 23.103 Iteration 3 CC energy: -257.75763455 Energy decrease: 0.01539612 ====================================================================== Norm of residual vector: 0.02762945 CPU time [min]: 336.796 Wall time [min]: 31.014 Iteration 4 CC energy: -257.76162232 Energy decrease: 0.00398778 ====================================================================== Norm of residual vector: 0.00846089 CPU time [min]: 425.497 Wall time [min]: 39.078 Iteration 5 CC energy: -257.76135555 Energy decrease: 0.00026678 ====================================================================== Norm of residual vector: 0.00241511 CPU time [min]: 515.266 Wall time [min]: 47.294 Iteration 6 CC energy: -257.76114147 Energy decrease: 0.00021408 ====================================================================== Norm of residual vector: 0.00066008 CPU time [min]: 605.843 Wall time [min]: 55.752 Iteration 7 CC energy: -257.76113767 Energy decrease: 0.00000380 ====================================================================== Norm of residual vector: 0.00017466 CPU time [min]: 697.109 Wall time [min]: 64.291 Iteration 8 CC energy: -257.76114709 Energy decrease: 0.00000943 ====================================================================== Norm of residual vector: 0.00004732 CPU time [min]: 789.174 Wall time [min]: 72.996 Iteration 9 CC energy: -257.76114778 Energy decrease: 0.00000069 ====================================================================== Norm of residual vector: 0.00001274 CPU time [min]: 881.652 Wall time [min]: 81.821 Iteration 10 CC energy: -257.76114743 Energy decrease: 0.00000035 ====================================================================== Norm of residual vector: 0.00000391 CPU time [min]: 975.001 Wall time [min]: 90.850 Iteration 11 CC energy: -257.76114735 Energy decrease: 0.00000008 ====================================================================== Norm of residual vector: 0.00000113 CPU time [min]: 1069.203 Wall time [min]: 100.018 Iteration 12 CC energy: -257.76114736 Energy decrease: 0.00000001 ====================================================================== Norm of residual vector: 0.00000036 CPU time [min]: 1164.119 Wall time [min]: 109.320 Iteration 13 CC energy: -257.76114737 Energy decrease: 2.9390E-09 ====================================================================== Norm of residual vector: 0.00000010 CPU time [min]: 1260.232 Wall time [min]: 118.834 Iteration 14 CC energy: -257.76114737 Energy decrease: 9.3894E-10 ======================================================================