********************************************************************** MRCC program system ********************************************************************** Written by Mihaly Kallay, Zoltan Rolik, Jozsef Csontos, Istvan Ladjanszki, Lorant Szegedy, Bence Ladoczki, Gyula Samu, Klara Petrov, Mate Farkas, Peter Nagy, David Mester, 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 ************************ 2017-10-15 21:33:59 ************************* Executing minp... Reading input from MINP... Input file: # TITLE basis=aCV6Z-KOPUT uncontract=off #iface=cfour calc=CCSD(T) mem=110GB core=corr cctol=5 ccmaxit=999 scfmaxit=9999 scftype=ROHF scfiguess=ao rohftype=semicanonical rest=2 #refdet=serialno #1,2 #3,4 mult=3 symm=6 geom Li Li 1 R R=4.1700 unit=angstroms Checking keyword combinations... Keywords: active=none agrid=ld0006-ld0590 basis=acv6z-koput basopt=off 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=ccsd(t) ccmaxit=999 ccprog=mrcc cctol=5 charge=0 cialg=disk ciguess=off cmpgrp=auto core=corr 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 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 grtol=10 hamilton=dc iface=none intalg=auto itol=10 lcorthr=loose lccrest=off lmp2dens=on lnoepso=3e-5 lnoepsv=1e-6 localcc=off locintrf=disk maxact=off maxex=0 bfbasis=none mem=110gb 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= 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 qmmm=off refdet=none rest=2 rgrid=log3 rohftype=semicanonical scspe=1.d0 scsps=1.2d0 scspt=0.33333333333333 scfalg=auto scfdamp=off scfdiis=on scfdiis_end=9999 scfdiis_start=1 scfdiis_step=1 scfdtol=10 scfext=10 scfiguess=ao scflshift=off scfmaxit=9999 scftype=rohf scftol=6 spairtol=1e-4 symm=6 talg=occ temp=298.15 test=off tprint=off uncontract=off unit=angs verbosity=2 wpairtol=0.100000000E-05 ************************ 2017-10-15 21:34:00 ************************* Executing integ... Allocation of 110.0 Gbytes of memory... Number of atoms: 2 Charge: 0 Number of electrons: 6 Number of core electrons: 4 Spin multiplicity: 3 Cartesian coordinates [bohr] Atomic mass [AMU] Z 1 Li 0.00000000 0.00000000 0.00000000 7.016003 3 2 Li 7.88015794 0.00000000 0.00000000 7.016003 3 This molecule is linear. Rotational constants [cm-1]: 0.276353275904 Point group: Dxh Computational point group: D2h Cartesian coordinates in standard orientation [bohr] 1 Li 0.00000000 0.00000000 -3.94007897 2 Li 0.00000000 0.00000000 3.94007897 Nuclear repulsion energy [au]: 1.142109087777 Basis set information: Maximum angular momentum: i Maximum number of contracted Gaussians: 13 Maximum number of primitive Gaussians: 22 Spherical harmonic GTOs are used. 1 Li acv6z-koput [ 22s 15p 10d 8f 6g 4h 2i | 13s 12p 10d 8f 6g 4h 2i ] 2 Li acv6z-koput [ 22s 15p 10d 8f 6g 4h 2i | 13s 12p 10d 8f 6g 4h 2i ] Total number of basis functions: 558 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 99 B1g 44 B2g 68 B3g 68 Au 44 B1u 99 B2u 68 B3u 68 Calculation of overlap integrals... CPU time [min]: 0.029 Wall time [min]: 0.031 Calculation of kinetic energy integrals... CPU time [min]: 0.039 Wall time [min]: 0.031 Calculation of nuclear attraction integrals... CPU time [min]: 0.057 Wall time [min]: 0.032 Calculation of prescreening integrals... CPU time [min]: 10.100 Wall time [min]: 0.650 Calculation of two-electron integrals... 1% done. 12% done. 37% done. 59% done. 83% done. 100% done. CPU time [min]: 495.395 Wall time [min]: 38.777 ************************ 2017-10-15 22:12:48 ************************* Executing scf... Allocation of 110.0 Gbytes of memory... ====================================================================== ITERATION STEP 1 CPU time [min]: 0.083 Wall time [min]: 0.021 ALPHA OCC: 1 0 0 0 0 1 1 1 BETA OCC: 1 0 0 0 0 1 0 0 ***HARTREE-FOCK ENERGY IN STEP 1 IS -17.6917018593559625 [AU] ====================================================================== ITERATION STEP 2 CPU time [min]: 0.638 Wall time [min]: 0.632 ALPHA OCC: 2 0 0 0 0 2 0 0 BETA OCC: 1 0 0 0 0 1 0 0 ***HARTREE-FOCK ENERGY IN STEP 2 IS -0.3646003257737374 [AU] ====================================================================== ITERATION STEP 3 CPU time [min]: 1.157 Wall time [min]: 0.991 ALPHA OCC: 2 0 0 0 0 2 0 0 BETA OCC: 1 0 0 0 0 1 0 0 ***HARTREE-FOCK ENERGY IN STEP 3 IS -13.9530214657412177 [AU] ====================================================================== ITERATION STEP 4 CPU time [min]: 1.706 Wall time [min]: 1.350 ALPHA OCC: 2 0 0 0 0 2 0 0 BETA OCC: 1 0 0 0 0 1 0 0 ***HARTREE-FOCK ENERGY IN STEP 4 IS -14.0884540286732971 [AU] ====================================================================== ITERATION STEP 5 CPU time [min]: 2.212 Wall time [min]: 1.708 ALPHA OCC: 2 0 0 0 0 2 0 0 BETA OCC: 1 0 0 0 0 1 0 0 ***HARTREE-FOCK ENERGY IN STEP 5 IS -14.3718556889246933 [AU] ====================================================================== ITERATION STEP 6 CPU time [min]: 2.764 Wall time [min]: 2.066 ALPHA OCC: 2 0 0 0 0 2 0 0 BETA OCC: 1 0 0 0 0 1 0 0 ***HARTREE-FOCK ENERGY IN STEP 6 IS -14.4902082211773795 [AU] ====================================================================== ITERATION STEP 7 CPU time [min]: 3.285 Wall time [min]: 2.424 ALPHA OCC: 2 0 0 0 0 2 0 0 BETA OCC: 1 0 0 0 0 1 0 0 ***HARTREE-FOCK ENERGY IN STEP 7 IS -14.4882170528227139 [AU] ====================================================================== ITERATION STEP 8 CPU time [min]: 3.851 Wall time [min]: 2.782 ALPHA OCC: 2 0 0 0 0 2 0 0 BETA OCC: 1 0 0 0 0 1 0 0 ***HARTREE-FOCK ENERGY IN STEP 8 IS -14.5884520969318388 [AU] ====================================================================== ITERATION STEP 9 CPU time [min]: 4.384 Wall time [min]: 3.141 ALPHA OCC: 2 0 0 0 0 2 0 0 BETA OCC: 1 0 0 0 0 1 0 0 ***HARTREE-FOCK ENERGY IN STEP 9 IS -14.8099503973763937 [AU] ====================================================================== ITERATION STEP 10 CPU time [min]: 4.960 Wall time [min]: 3.499 ALPHA OCC: 2 0 0 0 0 2 0 0 BETA OCC: 1 0 0 0 0 1 0 0 ***HARTREE-FOCK ENERGY IN STEP 10 IS -14.8555012078269382 [AU] ====================================================================== ITERATION STEP 11 CPU time [min]: 5.491 Wall time [min]: 3.857 ALPHA OCC: 2 0 0 0 0 2 0 0 BETA OCC: 1 0 0 0 0 1 0 0 ***HARTREE-FOCK ENERGY IN STEP 11 IS -14.8636099165255260 [AU] ====================================================================== ITERATION STEP 12 CPU time [min]: 5.995 Wall time [min]: 4.215 ALPHA OCC: 2 0 0 0 0 2 0 0 BETA OCC: 1 0 0 0 0 1 0 0 ***HARTREE-FOCK ENERGY IN STEP 12 IS -14.8639485213252609 [AU] ====================================================================== ITERATION STEP 13 CPU time [min]: 6.550 Wall time [min]: 4.573 ALPHA OCC: 2 0 0 0 0 2 0 0 BETA OCC: 1 0 0 0 0 1 0 0 ***HARTREE-FOCK ENERGY IN STEP 13 IS -14.8640008058593143 [AU] ====================================================================== ITERATION STEP 14 CPU time [min]: 7.078 Wall time [min]: 4.931 ALPHA OCC: 2 0 0 0 0 2 0 0 BETA OCC: 1 0 0 0 0 1 0 0 ***HARTREE-FOCK ENERGY IN STEP 14 IS -14.8640170500653159 [AU] ====================================================================== ITERATION STEP 15 CPU time [min]: 7.580 Wall time [min]: 5.288 ALPHA OCC: 2 0 0 0 0 2 0 0 BETA OCC: 1 0 0 0 0 1 0 0 ***HARTREE-FOCK ENERGY IN STEP 15 IS -14.8640194649211121 [AU] ====================================================================== ITERATION STEP 16 CPU time [min]: 8.141 Wall time [min]: 5.646 ALPHA OCC: 2 0 0 0 0 2 0 0 BETA OCC: 1 0 0 0 0 1 0 0 ***HARTREE-FOCK ENERGY IN STEP 16 IS -14.8640194532313892 [AU] ====================================================================== ITERATION STEP 17 CPU time [min]: 8.678 Wall time [min]: 6.004 ALPHA OCC: 2 0 0 0 0 2 0 0 BETA OCC: 1 0 0 0 0 1 0 0 ***HARTREE-FOCK ENERGY IN STEP 17 IS -14.8640195323925663 [AU] ====================================================================== ITERATION STEP 18 CPU time [min]: 9.191 Wall time [min]: 6.362 ALPHA OCC: 2 0 0 0 0 2 0 0 BETA OCC: 1 0 0 0 0 1 0 0 ***HARTREE-FOCK ENERGY IN STEP 18 IS -14.8640195361651486 [AU] ====================================================================== ITERATION STEP 19 CPU time [min]: 9.760 Wall time [min]: 6.720 ALPHA OCC: 2 0 0 0 0 2 0 0 BETA OCC: 1 0 0 0 0 1 0 0 ***HARTREE-FOCK ENERGY IN STEP 19 IS -14.8640195364034220 [AU] ====================================================================== ITERATION STEP 20 CPU time [min]: 10.306 Wall time [min]: 7.077 ALPHA OCC: 2 0 0 0 0 2 0 0 BETA OCC: 1 0 0 0 0 1 0 0 ***HARTREE-FOCK ENERGY IN STEP 20 IS -14.8640195364067775 [AU] ====================================================================== ITERATION STEP 21 CPU time [min]: 10.829 Wall time [min]: 7.435 ALPHA OCC: 2 0 0 0 0 2 0 0 BETA OCC: 1 0 0 0 0 1 0 0 ***HARTREE-FOCK ENERGY IN STEP 21 IS -14.8640195364067385 [AU] ====================================================================== SUCCESS... THE SCF ITERATION HAS CONVERGED! Ag B1g B2g B3g Au B1u B2u B3u FINAL ALPHA OCC: 2 0 0 0 0 2 0 0 FINAL BETA OCC: 1 0 0 0 0 1 0 0 ***FINAL HARTREE-FOCK ENERGY: -14.8640195364067385 [AU] ***SEMICANONICAL ROHF ENERGY: -14.8640195364069569 [AU] RETURNING FROM SCF ALGORITHM ====================================================================== ************************ 2017-10-15 22:21:06 ************************* Executing ovirt... ovirt, the routine of orbital optimization and integral transformation Sun Oct 15 22:21:07 EDT 2017 Allocated memory: 112640 Mb UHF calculation! integral transformation: AOs --- MOs (alpha-alpha) # of basis functions, # of int. blocks 558 7 14 % 28 % 42 % 57 % 71 % 85 % 100 % second part 14 % 28 % 42 % 57 % 71 % 85 % 100 % integral transformation is completed! integral transformation: AOs ------ MOs (beta-beta) # of basis functions, # of int. blocks 558 7 14 % 28 % 42 % 57 % 71 % 85 % 100 % second part 14 % 28 % 42 % 57 % 71 % 85 % 100 % integral transformation is completed! integral transformation: AOs ----- MOs (alpha-beta) size 1245456 1 # of basis functions, # of int. blocks 558 7 integral transformation ======================================== Sat Oct 21 20:23:23 EDT 2017 ovirt terminated normally ************************ 2017-10-21 20:23:26 ************************* 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: 34 Number of diagrams in T^3 equations: 2 Translation of diagrams to factorized equations... Optimizing intermediate calculation... Number of floating-point operations per iteration step: 9.7872E+11 Probable CPU time per iteration step (hours): 9.79 Required memory (Mbytes): ********* Number of intermediates: 49 Number of intermediates to be stored: 20 Length of intermediate file (Mbytes): 184599.5 ************************ 2017-10-21 20:23:28 ************************* Executing xmrcc... ********************************************************************** CC(2)(3) calculation Allocation of****** Mbytes of memory... Number of spinorbitals: 1116 Number of alpha electrons: 4 Number of beta electrons: 2 Spin multiplicity: 2 z-component of spin: 1.0 Spatial symmetry: 6 Convergence criterion: 1.0E-05 Construction of occupation graphs... Number of 0 -fold excitations: 1 Number of 1 -fold excitations: 584 Number of 2 -fold excitations: 474832 Total number of configurations: 475417 Calculation of coupling coefficients... Length of intermediate file (Mbytes): 138941.6 ====================================================================== Spin case 1 Alpha: 1 Beta: 2 Number of excitations: 43326024 Spin case 2 Alpha: 2 Beta: 1 Number of excitations: 129479352 Spin case 3 Alpha: 3 Beta: 0 Number of excitations: 14260528 Number of 3 -fold excitations: 187065904 Memory requirements /Mbyte/: Minimal Optimal Real*8: 106639.4302 754899.0236 Integer: 64.7993 Total: 106704.2294 754963.8228 ************************ 2017-10-22 23:34:15 ************************* 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: 34 Number of diagrams in T^3 equations: 2 Translation of diagrams to factorized equations... Optimizing intermediate calculation... Number of floating-point operations per iteration step: 9.7872E+11 Probable CPU time per iteration step (hours): 9.79 Required memory (Mbytes): ********* Number of intermediates: 49 Number of intermediates to be stored: 20 Length of intermediate file (Mbytes): 184599.5 ************************ 2017-10-22 23:34:18 ************************* Executing xmrcc... ********************************************************************** CC(2)(3) calculation Allocation of****** Mbytes of memory... Number of spinorbitals: 1116 Number of alpha electrons: 4 Number of beta electrons: 2 Spin multiplicity: 2 z-component of spin: 1.0 Spatial symmetry: 6 Convergence criterion: 1.0E-05 Construction of occupation graphs... Number of 0 -fold excitations: 1 Number of 1 -fold excitations: 584 Number of 2 -fold excitations: 474832 Total number of configurations: 475417 Calculation of coupling coefficients... Length of intermediate file (Mbytes): 138941.6 ====================================================================== Spin case 1 Alpha: 1 Beta: 2 Number of excitations: 43326024 Spin case 2 Alpha: 2 Beta: 1 Number of excitations: 129479352 Spin case 3 Alpha: 3 Beta: 0 Number of excitations: 14260528 Number of 3 -fold excitations: 187065904 Memory requirements /Mbyte/: Minimal Optimal Real*8: 106639.4302 754899.0236 Integer: 64.7993 Total: 106704.2294 754963.8228 ************************ 2017-10-22 23:35:30 ************************* Executing mrcc... ********************************************************************** CCSD(T) calculation OpenMP parallel version is running. Number of CPUs: 24 Allocation of******* Mbytes of memory... Number of spinorbitals:1116 Number of alpha electrons: 4 Number of beta electrons: 2 Spin multiplicity: 2 z-component of spin: 1.0 Spatial symmetry: 6 Convergence criterion: 1.0E-05 Construction of occupation graphs... Number of 0-fold excitations: 1 Number of 1-fold excitations: 584 Number of 2-fold excitations: 474832 Total number of determinants: 475417 Calculation of coupling coefficients... Initial cluster amplitudes are generated. Length of intermediate file (Mbytes): 138941.6 Reading integral list from unit 55... Warning! Executing out-of-core algorithm! Reading integral list: cycle 1 of 7 Sorting integrals... Reading integral list: cycle 2 of 7 Sorting integrals... Reading integral list: cycle 3 of 7 Sorting integrals... Reading integral list: cycle 4 of 7 Sorting integrals... Reading integral list: cycle 5 of 7 Sorting integrals... Reading integral list: cycle 6 of 7 Sorting integrals... Reading integral list: cycle 7 of 7 Sorting integrals... Reading integral list: cycle 1 of 7 Sorting integrals... Reading integral list: cycle 2 of 7 Sorting integrals... Reading integral list: cycle 3 of 7 Sorting integrals... Reading integral list: cycle 4 of 7 Sorting integrals... Reading integral list: cycle 5 of 7 Sorting integrals... Reading integral list: cycle 6 of 7 Sorting integrals... Reading integral list: cycle 7 of 7 Sorting integrals... Reading integral list: cycle 1 of 7 Sorting integrals... Reading integral list: cycle 2 of 7 Sorting integrals... Reading integral list: cycle 3 of 7 Sorting integrals... Reading integral list: cycle 4 of 7 Sorting integrals... Reading integral list: cycle 5 of 7 Sorting integrals... Reading integral list: cycle 6 of 7 Sorting integrals... Reading integral list: cycle 7 of 7 Sorting integrals... Reading integral list: cycle 1 of 7 Sorting integrals... Reading integral list: cycle 2 of 7 Sorting integrals... Reading integral list: cycle 3 of 7 Sorting integrals... Reading integral list: cycle 4 of 7 Sorting integrals... Reading integral list: cycle 5 of 7 Sorting integrals... Reading integral list: cycle 6 of 7 Sorting integrals... Reading integral list: cycle 7 of 7 Sorting integrals... Energy of reference determinant [au]: -14.864019536407 Calculation of MP denominators... Starting CC iteration... ====================================================================== Warning! Executing out-of-core algorithm! Warning! Executing out-of-core algorithm! Norm of residual vector: 1.52164432 CPU time [min]: 2851.205 Wall time [min]: 18648.307 Iteration 1 CC energy: -14.94793358 Energy decrease: 0.08391405 ====================================================================== Warning! Executing out-of-core algorithm! Warning! Executing out-of-core algorithm! Norm of residual vector: 103.47784701 CPU time [min]: 3026.477 Wall time [min]: 19760.872 Iteration 2 CC energy: -14.94795115 Energy decrease: 0.00001757 ====================================================================== Warning! Executing out-of-core algorithm! Warning! Executing out-of-core algorithm! Norm of residual vector: 1111.73474752 CPU time [min]: 3191.608 Wall time [min]: 20555.020 Iteration 3 CC energy: -14.94793806 Energy decrease: 0.00001309 ====================================================================== Warning! Executing out-of-core algorithm! Warning! Executing out-of-core algorithm! Norm of residual vector: 1108.54675967 CPU time [min]: 3347.528 Wall time [min]: 21579.313 Iteration 4 CC energy: -14.95061621 Energy decrease: 0.00267815 ====================================================================== Warning! Executing out-of-core algorithm! Warning! Executing out-of-core algorithm! Norm of residual vector: 2716.46077697 CPU time [min]: 3531.390 Wall time [min]: 22583.646 Iteration 5 CC energy: -14.95061718 Energy decrease: 0.00000097 ====================================================================== Warning! Executing out-of-core algorithm! Warning! Executing out-of-core algorithm! Norm of residual vector: 2717.12319571 CPU time [min]: 3699.074 Wall time [min]: 23466.657 Iteration 6 CC energy: -14.95108169 Energy decrease: 0.00046451 ====================================================================== Warning! Executing out-of-core algorithm! Warning! Executing out-of-core algorithm! Norm of residual vector: 4609.78587249 CPU time [min]: 3861.242 Wall time [min]: 24673.738 Iteration 7 CC energy: -14.95108003 Energy decrease: 0.00000166 ====================================================================== Warning! Executing out-of-core algorithm! Warning! Executing out-of-core algorithm! Norm of residual vector: 4613.31772896 CPU time [min]: 3994.461 Wall time [min]: 25921.204 Iteration 8 CC energy: -14.95457998 Energy decrease: 0.00349995 ====================================================================== Warning! Executing out-of-core algorithm! Warning! Executing out-of-core algorithm!