********************************************************************** MRCC program system ********************************************************************** Written by Mihaly Kallay, Peter R. Nagy, Zoltan Rolik, David Mester, Gyula Samu, Jozsef Csontos, Jozsef Csoka, Bernat P. Szabo, Laszlo Gyevi-Nagy, 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: February 9, 2019 ************************ 2019-09-12 14:25:35 ************************* Executing minp... Reading input from MINP... Input file: basis=cc-pvtz-pp occ=4,1,1,1,0,1,1,1/2,1,1,1,0,1,1,1 calc=CCSDT mult=3 mem=30000MB scftype=rohf rohftype=semicanonical scfmaxit=200 ccmaxit=300 geom=xyz 1 UCCSD(T)/CC-PVQZ-PP ENERGY=-143.66052951 Pt 0.0000000000 0.0000000000 0.0265871608 Checking keyword combinations... Keywords: active=none agrid=ld0006-ld0590 basis=cc-pvtz-pp 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=300 ccsdalg=disk ccprog=mrcc cctol=6 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 docc= 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=xyz gopt=off ghost=none gtol=7 grdens=off grtol=10 hamilton=dc iface=none intalg=auto itol=10 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 mcscfiguess=hf mem=30000mb molden=on mulmet=0 mult=3 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=4,1,1,1,0,1,1,1/2,1,1,1,0,1,1,1 optalg= optmaxit=50 optetol=1e-6 optgtol=1e-4 optstol=1e-3 orblocc=off orbloco=off orblocv=off orblocguess=cholesky 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 redcost_tddft=off refdet=none rest=0 rgrid=log3 rohftype=semicanonical scfalg=auto scfdamp=off scfdiis=on scfdiis_end=200 scfdiis_start=1 scfdiis_step=1 scfdtol=7 scfext=10 scfiguess=sad scflshift=off scfmaxit=200 scftype=rohf 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 usedisk=2 verbosity=2 wpairtol=0.100000000E-05 ************************ 2019-09-12 14:25:36 ************************* Executing integ... Allocation of 29.3 Gbytes of memory... Number of atoms: 1 Charge: 0 Number of electrons: 18 Number of core electrons: 0 Spin multiplicity: 3 Cartesian coordinates [bohr] Atomic mass [AMU] Z 1 Pt 0.00000000 0.00000000 0.05024245 194.964766 78 This molecule is a spherical top. Rotational constants [cm-1]: Point group: Oh Computational point group: D2h Cartesian coordinates in standard orientation [bohr] 1 Pt 0.00000000 0.00000000 0.00000000 Nuclear repulsion energy [au]: 0.000000000000 Basis set information: Maximum angular momentum: h Maximum number of contracted Gaussians: 5 Maximum number of primitive Gaussians: 10 Spherical harmonic GTOs are used. 1 Pt cc-pvtz-pp [ 10s 9p 8d 2f 1g | 5s 5p 4d 2f 1g ] Total number of basis functions: 63 Effective core potentials: 1 Pt mcdhf-ecp-60 Generating initial guess for the SCF calculation... CPU time [min]: 0.003 Wall time [min]: 0.039 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 16 B1g 6 B2g 6 B3g 6 Au 2 B1u 9 B2u 9 B3u 9 Calculation of overlap integrals... CPU time [min]: 0.004 Wall time [min]: 0.040 Calculation of the square root of the overlap matrix... Minimum eigenvalue of the overlap matrix: 0.885589E-02 CPU time [min]: 0.018 Wall time [min]: 0.044 Calculation of kinetic energy integrals... CPU time [min]: 0.019 Wall time [min]: 0.044 Calculation of nuclear attraction integrals... CPU time [min]: 0.019 Wall time [min]: 0.044 Calculation of core potential integrals... CPU time [min]: 0.061 Wall time [min]: 0.050 Calculation of prescreening integrals... CPU time [min]: 0.081 Wall time [min]: 0.052 Calculation of two-electron integrals... 1% done. 17% done. 54% done. 100% done. CPU time [min]: 0.179 Wall time [min]: 0.064 ************************ 2019-09-12 14:25:40 ************************* Executing scf... @scfsetup: the forced occuapation is ALPHA OCC: 4 1 1 1 0 1 1 1 BETA OCC: 2 1 1 1 0 1 1 1 Allocation of 29.3 Gbytes of memory... ====================================================================== ITERATION STEP 1 CPU time [min]: 0.012 Wall time [min]: 0.003 ALPHA OCC: 4 1 1 1 0 1 1 1 BETA OCC: 2 1 1 1 0 1 1 1 ***HARTREE-FOCK ENERGY IN STEP 1 IS -118.5098883792595643 [AU] ====================================================================== ITERATION STEP 2 CPU time [min]: 0.016 Wall time [min]: 0.004 ALPHA OCC: 4 1 1 1 0 1 1 1 BETA OCC: 2 1 1 1 0 1 1 1 ***HARTREE-FOCK ENERGY IN STEP 2 IS -118.5114306692305064 [AU] ====================================================================== ITERATION STEP 3 CPU time [min]: 0.019 Wall time [min]: 0.004 ALPHA OCC: 4 1 1 1 0 1 1 1 BETA OCC: 2 1 1 1 0 1 1 1 ***HARTREE-FOCK ENERGY IN STEP 3 IS -118.5116998039370770 [AU] ====================================================================== ITERATION STEP 4 CPU time [min]: 0.021 Wall time [min]: 0.005 ALPHA OCC: 4 1 1 1 0 1 1 1 BETA OCC: 2 1 1 1 0 1 1 1 ***HARTREE-FOCK ENERGY IN STEP 4 IS -118.5119292957316475 [AU] ====================================================================== ITERATION STEP 5 CPU time [min]: 0.024 Wall time [min]: 0.005 ALPHA OCC: 4 1 1 1 0 1 1 1 BETA OCC: 2 1 1 1 0 1 1 1 ***HARTREE-FOCK ENERGY IN STEP 5 IS -118.5119330295268156 [AU] ====================================================================== ITERATION STEP 6 CPU time [min]: 0.027 Wall time [min]: 0.005 ALPHA OCC: 4 1 1 1 0 1 1 1 BETA OCC: 2 1 1 1 0 1 1 1 ***HARTREE-FOCK ENERGY IN STEP 6 IS -118.5119343389597333 [AU] ====================================================================== ITERATION STEP 7 CPU time [min]: 0.029 Wall time [min]: 0.006 ALPHA OCC: 4 1 1 1 0 1 1 1 BETA OCC: 2 1 1 1 0 1 1 1 ***HARTREE-FOCK ENERGY IN STEP 7 IS -118.5119358645660697 [AU] ====================================================================== ITERATION STEP 8 CPU time [min]: 0.032 Wall time [min]: 0.006 ALPHA OCC: 4 1 1 1 0 1 1 1 BETA OCC: 2 1 1 1 0 1 1 1 ***HARTREE-FOCK ENERGY IN STEP 8 IS -118.5119363299214967 [AU] ====================================================================== ITERATION STEP 9 CPU time [min]: 0.035 Wall time [min]: 0.006 ALPHA OCC: 4 1 1 1 0 1 1 1 BETA OCC: 2 1 1 1 0 1 1 1 ***HARTREE-FOCK ENERGY IN STEP 9 IS -118.5119364827273074 [AU] ====================================================================== ITERATION STEP 10 CPU time [min]: 0.038 Wall time [min]: 0.007 ALPHA OCC: 4 1 1 1 0 1 1 1 BETA OCC: 2 1 1 1 0 1 1 1 ***HARTREE-FOCK ENERGY IN STEP 10 IS -118.5119364928587089 [AU] ====================================================================== ITERATION STEP 11 CPU time [min]: 0.040 Wall time [min]: 0.007 ALPHA OCC: 4 1 1 1 0 1 1 1 BETA OCC: 2 1 1 1 0 1 1 1 ***HARTREE-FOCK ENERGY IN STEP 11 IS -118.5119364931527599 [AU] ====================================================================== ITERATION STEP 12 CPU time [min]: 0.043 Wall time [min]: 0.007 ALPHA OCC: 4 1 1 1 0 1 1 1 BETA OCC: 2 1 1 1 0 1 1 1 ***HARTREE-FOCK ENERGY IN STEP 12 IS -118.5119364931550763 [AU] ====================================================================== SUCCESS... THE SCF ITERATION HAS CONVERGED! Ag B1g B2g B3g Au B1u B2u B3u FINAL ALPHA OCC: 4 1 1 1 0 1 1 1 FINAL BETA OCC: 2 1 1 1 0 1 1 1 ***FINAL HARTREE-FOCK ENERGY: -118.5119364931550763 [AU] ***SEMICANONICAL ROHF ENERGY: -118.5119364931551047 [AU] RETURNING FROM SCF ALGORITHM ====================================================================== ************************ 2019-09-12 14:25:41 ************************* Executing ovirt... ovirt, the routine of orbital optimization and integral transformation Thu Sep 12 14:25:41 EDT 2019 Allocated memory: 30000 Mb UHF calculation! integral transformation: AOs --- MOs (alpha-alpha) # of basis functions, # of int. blocks 63 1 100 % second part 100 % integral transformation is completed! integral transformation: AOs ------ MOs (beta-beta) # of basis functions, # of int. blocks 63 1 100 % second part 100 % integral transformation is completed! integral transformation: AOs ----- MOs (alpha-beta) # of basis functions, # of int. blocks 63 1 integral transformation ======================================== Thu Sep 12 14:25:47 EDT 2019 ovirt terminated normally ************************ 2019-09-12 14:25:48 ************************* 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: 6.4743E+10 Probable CPU time per iteration step (hours): 0.65 Required memory (Mbytes): 1158.3 Number of intermediates: 70 Number of intermediates to be stored: 29 Length of intermediate file (Mbytes): 45.4 ************************ 2019-09-12 14:25:48 ************************* Executing xmrcc... ********************************************************************** CC( 3 ) calculation Allocation of1158.3 Mbytes of memory... Number of spinorbitals: 126 Number of alpha electrons: 10 Number of beta electrons: 8 Spin multiplicity: 2 z-component of spin: 1.0 Spatial symmetry: 1 Convergence criterion: 1.0E-06 Construction of occupation graphs... Number of 0 -fold excitations: 1 Number of 1 -fold excitations: 154 Number of 2 -fold excitations: 42748 Number of 3 -fold excitations: 6698671 Total number of configurations: 6741574 Calculation of coupling coefficients... Length of intermediate file (Mbytes): 34.3 ====================================================================== Memory requirements /Mbyte/: Minimal Optimal Real*8: 242.5535 302.5179 Integer: 16.5491 Total: 259.1026 319.0670 ************************ 2019-09-12 14:25:52 ************************* Executing mrcc... ********************************************************************** CCSDT calculation OpenMP parallel version is running. Number of CPUs: 8 Allocation of 302.5 Mbytes of memory... Number of spinorbitals: 126 Number of alpha electrons: 10 Number of beta electrons: 8 Spin multiplicity: 2 z-component of spin: 1.0 Spatial symmetry: 1 Convergence criterion: 1.0E-06 Construction of occupation graphs... Number of 0-fold excitations: 1 Number of 1-fold excitations: 154 Number of 2-fold excitations: 42748 Number of 3-fold excitations: 6698671 Total number of determinants: 6741574 Calculation of coupling coefficients... Initial cluster amplitudes are generated. Length of intermediate file (Mbytes): 34.3 Reading integral list from unit 55... Sorting integrals... Sorting integrals... Sorting integrals... Sorting integrals... Energy of reference determinant [au]: -118.511936493155 Calculation of MP denominators... Starting CC iteration... ====================================================================== Norm of residual vector: 1.94561232 CPU time [min]: 3.722 Wall time [min]: 0.517 Iteration 1 CC energy: -119.10185961 Energy decrease: 0.58992311 ====================================================================== Norm of residual vector: 0.46789217 CPU time [min]: 7.269 Wall time [min]: 0.964 Iteration 2 CC energy: -119.06393973 Energy decrease: 0.03791987 ====================================================================== Norm of residual vector: 0.10378492 CPU time [min]: 11.151 Wall time [min]: 1.473 Iteration 3 CC energy: -119.08561657 Energy decrease: 0.02167684 ====================================================================== Norm of residual vector: 0.03520249 CPU time [min]: 14.957 Wall time [min]: 1.957 Iteration 4 CC energy: -119.09296059 Energy decrease: 0.00734401 ====================================================================== Norm of residual vector: 0.01526847 CPU time [min]: 18.788 Wall time [min]: 2.439 Iteration 5 CC energy: -119.09212919 Energy decrease: 0.00083140 ====================================================================== Norm of residual vector: 0.00577548 CPU time [min]: 22.719 Wall time [min]: 2.933 Iteration 6 CC energy: -119.09168700 Energy decrease: 0.00044219 ====================================================================== Norm of residual vector: 0.00263107 CPU time [min]: 26.674 Wall time [min]: 3.429 Iteration 7 CC energy: -119.09179574 Energy decrease: 0.00010875 ====================================================================== Norm of residual vector: 0.00127547 CPU time [min]: 30.696 Wall time [min]: 3.933 Iteration 8 CC energy: -119.09190444 Energy decrease: 0.00010869 ====================================================================== Norm of residual vector: 0.00072705 CPU time [min]: 34.835 Wall time [min]: 4.471 Iteration 9 CC energy: -119.09190907 Energy decrease: 0.00000464 ====================================================================== Norm of residual vector: 0.00050482 CPU time [min]: 38.994 Wall time [min]: 4.994 Iteration 10 CC energy: -119.09189438 Energy decrease: 0.00001469 ====================================================================== Norm of residual vector: 0.00042659 CPU time [min]: 43.237 Wall time [min]: 5.527 Iteration 11 CC energy: -119.09190017 Energy decrease: 0.00000579 ====================================================================== Norm of residual vector: 0.00040587 CPU time [min]: 47.515 Wall time [min]: 6.065 Iteration 12 CC energy: -119.09190473 Energy decrease: 0.00000456 ====================================================================== Norm of residual vector: 0.00039534 CPU time [min]: 51.779 Wall time [min]: 6.608 Iteration 13 CC energy: -119.09189520 Energy decrease: 0.00000953 ====================================================================== Norm of residual vector: 0.00036362 CPU time [min]: 56.159 Wall time [min]: 7.161 Iteration 14 CC energy: -119.09190140 Energy decrease: 0.00000620 ====================================================================== Norm of residual vector: 0.00026153 CPU time [min]: 60.611 Wall time [min]: 7.722 Iteration 15 CC energy: -119.09191369 Energy decrease: 0.00001229 ====================================================================== Norm of residual vector: 0.00014007 CPU time [min]: 65.198 Wall time [min]: 8.307 Iteration 16 CC energy: -119.09191046 Energy decrease: 0.00000323 ====================================================================== Norm of residual vector: 0.00006302 CPU time [min]: 69.786 Wall time [min]: 8.882 Iteration 17 CC energy: -119.09190851 Energy decrease: 0.00000196 ====================================================================== Norm of residual vector: 0.00002624 CPU time [min]: 74.388 Wall time [min]: 9.460 Iteration 18 CC energy: -119.09190889 Energy decrease: 0.00000039 ====================================================================== Norm of residual vector: 0.00001123 CPU time [min]: 79.038 Wall time [min]: 10.044 Iteration 19 CC energy: -119.09190903 Energy decrease: 0.00000014 ====================================================================== Norm of residual vector: 0.00000531 CPU time [min]: 83.771 Wall time [min]: 10.638 Iteration 20 CC energy: -119.09190900 Energy decrease: 0.00000003 ====================================================================== Norm of residual vector: 0.00000250 CPU time [min]: 88.567 Wall time [min]: 11.240 Iteration 21 CC energy: -119.09190899 Energy decrease: 0.00000001 ====================================================================== Norm of residual vector: 0.00000098 CPU time [min]: 92.071 Wall time [min]: 11.681 Iteration 22 CC energy: -119.09190899 Energy decrease: 4.2116E-09 ====================================================================== Iteration has converged in 22 steps. Final results: Total CCSDT energy [au]: -119.091908991359 ************************ 2019-09-12 14:37:33 ************************* Normal termination of mrcc. **********************************************************************