********************************************************************** 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 ************************ 2019-07-05 16:19:03 ************************* Executing minp... Reading input from MINP... Input file: basis=cc-pvdz calc=CCSDT occ=6,1,1,1,0,2,2,2/4,1,1,1,0,2,2,2 mult=4 mem=60000MB scftol=8 scftype=uhf scfmaxit=200 ccmaxit=200 geom=xyz 1 UCCSD(T)/CC-PVQZ ENERGY=-1531.96079601 Ni 0.0000000000 0.0000000000 -0.0428109929 Checking keyword combinations... Keywords: active=none agrid=ld0006-ld0590 basis=cc-pvdz 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=200 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=12 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=60000mb molden=on mulmet=0 mult=4 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=6,1,1,1,0,2,2,2/4,1,1,1,0,2,2,2 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=standard scfalg=auto scfdamp=off scfdiis=on scfdiis_end=200 scfdiis_start=1 scfdiis_step=1 scfdtol=9 scfext=10 scfiguess=sad scflshift=off scfmaxit=200 scftype=uhf scftol=8 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 ************************ 2019-07-05 16:19:03 ************************* Executing integ... Allocation of 58.6 Gbytes of memory... Number of atoms: 1 Charge: 0 Number of electrons: 28 Number of core electrons: 18 Spin multiplicity: 4 Cartesian coordinates [bohr] Atomic mass [AMU] Z 1 Ni 0.00000000 0.00000000 -0.08090105 57.935346 28 This molecule is a spherical top. Rotational constants [cm-1]: Point group: Oh Computational point group: D2h Cartesian coordinates in standard orientation [bohr] 1 Ni 0.00000000 0.00000000 0.00000000 Nuclear repulsion energy [au]: 0.000000000000 Basis set information: Maximum angular momentum: f Maximum number of contracted Gaussians: 6 Maximum number of primitive Gaussians: 20 Spherical harmonic GTOs are used. 1 Ni cc-pvdz [ 20s 16p 8d 2f | 6s 5p 3d 1f ] Total number of basis functions: 43 Generating initial guess for the SCF calculation... CPU time [min]: 0.003 Wall time [min]: 0.024 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 12 B1g 3 B2g 3 B3g 3 Au 1 B1u 7 B2u 7 B3u 7 Calculation of overlap integrals... CPU time [min]: 0.005 Wall time [min]: 0.025 Calculation of the square root of the overlap matrix... Minimum eigenvalue of the overlap matrix: 0.853971E-02 CPU time [min]: 0.006 Wall time [min]: 0.025 Calculation of kinetic energy integrals... CPU time [min]: 0.006 Wall time [min]: 0.025 Calculation of nuclear attraction integrals... CPU time [min]: 0.006 Wall time [min]: 0.025 Calculation of prescreening integrals... CPU time [min]: 0.049 Wall time [min]: 0.030 Calculation of two-electron integrals... 6% done. 50% done. 100% done. CPU time [min]: 0.227 Wall time [min]: 0.053 ************************ 2019-07-05 16:19:07 ************************* Executing scf... @scfsetup: the forced occuapation is ALPHA OCC: 6 1 1 1 0 2 2 2 BETA OCC: 4 1 1 1 0 2 2 2 Allocation of 58.6 Gbytes of memory... ====================================================================== ITERATION STEP 1 CPU time [min]: 0.003 Wall time [min]: 0.002 ALPHA OCC: 6 1 1 1 0 2 2 2 BETA OCC: 4 1 1 1 0 2 2 2 ***HARTREE-FOCK ENERGY IN STEP 1 IS -1506.7349321738493018 [AU] ====================================================================== ITERATION STEP 2 CPU time [min]: 0.007 Wall time [min]: 0.003 ALPHA OCC: 6 1 1 1 0 2 2 2 BETA OCC: 4 1 1 1 0 2 2 2 ***HARTREE-FOCK ENERGY IN STEP 2 IS -1506.7653712899957554 [AU] ====================================================================== ITERATION STEP 3 CPU time [min]: 0.010 Wall time [min]: 0.003 ALPHA OCC: 6 1 1 1 0 2 2 2 BETA OCC: 4 1 1 1 0 2 2 2 ***HARTREE-FOCK ENERGY IN STEP 3 IS -1506.7563247741495616 [AU] ====================================================================== ITERATION STEP 4 CPU time [min]: 0.013 Wall time [min]: 0.003 ALPHA OCC: 6 1 1 1 0 2 2 2 BETA OCC: 4 1 1 1 0 2 2 2 ***HARTREE-FOCK ENERGY IN STEP 4 IS -1506.8264486984207906 [AU] ====================================================================== ITERATION STEP 5 CPU time [min]: 0.016 Wall time [min]: 0.004 ALPHA OCC: 6 1 1 1 0 2 2 2 BETA OCC: 4 1 1 1 0 2 2 2 ***HARTREE-FOCK ENERGY IN STEP 5 IS -1506.8268435667519043 [AU] ====================================================================== ITERATION STEP 6 CPU time [min]: 0.019 Wall time [min]: 0.004 ALPHA OCC: 6 1 1 1 0 2 2 2 BETA OCC: 4 1 1 1 0 2 2 2 ***HARTREE-FOCK ENERGY IN STEP 6 IS -1506.8269557495909794 [AU] ====================================================================== ITERATION STEP 7 CPU time [min]: 0.021 Wall time [min]: 0.004 ALPHA OCC: 6 1 1 1 0 2 2 2 BETA OCC: 4 1 1 1 0 2 2 2 ***HARTREE-FOCK ENERGY IN STEP 7 IS -1506.8269799706249614 [AU] ====================================================================== ITERATION STEP 8 CPU time [min]: 0.023 Wall time [min]: 0.005 ALPHA OCC: 6 1 1 1 0 2 2 2 BETA OCC: 4 1 1 1 0 2 2 2 ***HARTREE-FOCK ENERGY IN STEP 8 IS -1506.8269819387171538 [AU] ====================================================================== ITERATION STEP 9 CPU time [min]: 0.025 Wall time [min]: 0.005 ALPHA OCC: 6 1 1 1 0 2 2 2 BETA OCC: 4 1 1 1 0 2 2 2 ***HARTREE-FOCK ENERGY IN STEP 9 IS -1506.8269821017102004 [AU] ====================================================================== ITERATION STEP 10 CPU time [min]: 0.027 Wall time [min]: 0.005 ALPHA OCC: 6 1 1 1 0 2 2 2 BETA OCC: 4 1 1 1 0 2 2 2 ***HARTREE-FOCK ENERGY IN STEP 10 IS -1506.8269821103799586 [AU] ====================================================================== ITERATION STEP 11 CPU time [min]: 0.029 Wall time [min]: 0.005 ALPHA OCC: 6 1 1 1 0 2 2 2 BETA OCC: 4 1 1 1 0 2 2 2 ***HARTREE-FOCK ENERGY IN STEP 11 IS -1506.8269821116562071 [AU] ====================================================================== ITERATION STEP 12 CPU time [min]: 0.031 Wall time [min]: 0.006 ALPHA OCC: 6 1 1 1 0 2 2 2 BETA OCC: 4 1 1 1 0 2 2 2 ***HARTREE-FOCK ENERGY IN STEP 12 IS -1506.8269821121573386 [AU] ====================================================================== ITERATION STEP 13 CPU time [min]: 0.033 Wall time [min]: 0.006 ALPHA OCC: 6 1 1 1 0 2 2 2 BETA OCC: 4 1 1 1 0 2 2 2 ***HARTREE-FOCK ENERGY IN STEP 13 IS -1506.8269821125957151 [AU] ====================================================================== ITERATION STEP 14 CPU time [min]: 0.035 Wall time [min]: 0.006 ALPHA OCC: 6 1 1 1 0 2 2 2 BETA OCC: 4 1 1 1 0 2 2 2 ***HARTREE-FOCK ENERGY IN STEP 14 IS -1506.8269821128856165 [AU] ====================================================================== ITERATION STEP 15 CPU time [min]: 0.037 Wall time [min]: 0.006 ALPHA OCC: 6 1 1 1 0 2 2 2 BETA OCC: 4 1 1 1 0 2 2 2 ***HARTREE-FOCK ENERGY IN STEP 15 IS -1506.8269821129156298 [AU] ====================================================================== ITERATION STEP 16 CPU time [min]: 0.039 Wall time [min]: 0.007 ALPHA OCC: 6 1 1 1 0 2 2 2 BETA OCC: 4 1 1 1 0 2 2 2 ***HARTREE-FOCK ENERGY IN STEP 16 IS -1506.8269821129229058 [AU] ====================================================================== ITERATION STEP 17 CPU time [min]: 0.041 Wall time [min]: 0.007 ALPHA OCC: 6 1 1 1 0 2 2 2 BETA OCC: 4 1 1 1 0 2 2 2 ***HARTREE-FOCK ENERGY IN STEP 17 IS -1506.8269821129592856 [AU] ====================================================================== ITERATION STEP 18 CPU time [min]: 0.043 Wall time [min]: 0.007 ALPHA OCC: 6 1 1 1 0 2 2 2 BETA OCC: 4 1 1 1 0 2 2 2 ***HARTREE-FOCK ENERGY IN STEP 18 IS -1506.8269821131825665 [AU] ====================================================================== ITERATION STEP 19 CPU time [min]: 0.045 Wall time [min]: 0.007 ALPHA OCC: 6 1 1 1 0 2 2 2 BETA OCC: 4 1 1 1 0 2 2 2 ***HARTREE-FOCK ENERGY IN STEP 19 IS -1506.8269821122682970 [AU] ====================================================================== ITERATION STEP 20 CPU time [min]: 0.047 Wall time [min]: 0.008 ALPHA OCC: 6 1 1 1 0 2 2 2 BETA OCC: 4 1 1 1 0 2 2 2 ***HARTREE-FOCK ENERGY IN STEP 20 IS -1506.8269821116057301 [AU] ====================================================================== ITERATION STEP 21 CPU time [min]: 0.049 Wall time [min]: 0.008 ALPHA OCC: 6 1 1 1 0 2 2 2 BETA OCC: 4 1 1 1 0 2 2 2 ***HARTREE-FOCK ENERGY IN STEP 21 IS -1506.8269821118881282 [AU] ====================================================================== ITERATION STEP 22 CPU time [min]: 0.051 Wall time [min]: 0.008 ALPHA OCC: 6 1 1 1 0 2 2 2 BETA OCC: 4 1 1 1 0 2 2 2 ***HARTREE-FOCK ENERGY IN STEP 22 IS -1506.8269821086339562 [AU] ====================================================================== ITERATION STEP 23 CPU time [min]: 0.053 Wall time [min]: 0.008 ALPHA OCC: 6 1 1 1 0 2 2 2 BETA OCC: 4 1 1 1 0 2 2 2 ***HARTREE-FOCK ENERGY IN STEP 23 IS -1506.8269821094347662 [AU] ====================================================================== ITERATION STEP 24 CPU time [min]: 0.055 Wall time [min]: 0.009 ALPHA OCC: 6 1 1 1 0 2 2 2 BETA OCC: 4 1 1 1 0 2 2 2 ***HARTREE-FOCK ENERGY IN STEP 24 IS -1506.8269821086082629 [AU] ====================================================================== ITERATION STEP 25 CPU time [min]: 0.057 Wall time [min]: 0.009 ALPHA OCC: 6 1 1 1 0 2 2 2 BETA OCC: 4 1 1 1 0 2 2 2 ***HARTREE-FOCK ENERGY IN STEP 25 IS -1506.8269821085889362 [AU] ====================================================================== ITERATION STEP 26 CPU time [min]: 0.059 Wall time [min]: 0.009 ALPHA OCC: 6 1 1 1 0 2 2 2 BETA OCC: 4 1 1 1 0 2 2 2 ***HARTREE-FOCK ENERGY IN STEP 26 IS -1506.8269820634932330 [AU] ====================================================================== ITERATION STEP 27 CPU time [min]: 0.061 Wall time [min]: 0.009 ALPHA OCC: 6 1 1 1 0 2 2 2 BETA OCC: 4 1 1 1 0 2 2 2 ***HARTREE-FOCK ENERGY IN STEP 27 IS -1506.8269820626273940 [AU] ====================================================================== ITERATION STEP 28 CPU time [min]: 0.062 Wall time [min]: 0.010 ALPHA OCC: 6 1 1 1 0 2 2 2 BETA OCC: 4 1 1 1 0 2 2 2 ***HARTREE-FOCK ENERGY IN STEP 28 IS -1506.8269820628729576 [AU] ====================================================================== ITERATION STEP 29 CPU time [min]: 0.064 Wall time [min]: 0.010 ALPHA OCC: 6 1 1 1 0 2 2 2 BETA OCC: 4 1 1 1 0 2 2 2 ***HARTREE-FOCK ENERGY IN STEP 29 IS -1506.8269820628597699 [AU] ====================================================================== ITERATION STEP 30 CPU time [min]: 0.066 Wall time [min]: 0.010 ALPHA OCC: 6 1 1 1 0 2 2 2 BETA OCC: 4 1 1 1 0 2 2 2 ***HARTREE-FOCK ENERGY IN STEP 30 IS -1506.8269820628584057 [AU] ====================================================================== ITERATION STEP 31 CPU time [min]: 0.068 Wall time [min]: 0.010 ALPHA OCC: 6 1 1 1 0 2 2 2 BETA OCC: 4 1 1 1 0 2 2 2 ***HARTREE-FOCK ENERGY IN STEP 31 IS -1506.8269820628593152 [AU] ====================================================================== ITERATION STEP 32 CPU time [min]: 0.070 Wall time [min]: 0.011 ALPHA OCC: 6 1 1 1 0 2 2 2 BETA OCC: 4 1 1 1 0 2 2 2 ***HARTREE-FOCK ENERGY IN STEP 32 IS -1506.8269820628588604 [AU] ====================================================================== ITERATION STEP 33 CPU time [min]: 0.072 Wall time [min]: 0.011 ALPHA OCC: 6 1 1 1 0 2 2 2 BETA OCC: 4 1 1 1 0 2 2 2 ***HARTREE-FOCK ENERGY IN STEP 33 IS -1506.8269820628602247 [AU] ====================================================================== ITERATION STEP 34 CPU time [min]: 0.074 Wall time [min]: 0.011 ALPHA OCC: 6 1 1 1 0 2 2 2 BETA OCC: 4 1 1 1 0 2 2 2 ***HARTREE-FOCK ENERGY IN STEP 34 IS -1506.8269820628595426 [AU] ====================================================================== SUCCESS... THE SCF ITERATION HAS CONVERGED! Ag B1g B2g B3g Au B1u B2u B3u FINAL ALPHA OCC: 6 1 1 1 0 2 2 2 FINAL BETA OCC: 4 1 1 1 0 2 2 2 ***FINAL HARTREE-FOCK ENERGY: -1506.8269820628595426 [AU] RETURNING FROM SCF ALGORITHM ====================================================================== ************************ 2019-07-05 16:19:07 ************************* Executing ovirt... ovirt, the routine of orbital optimization and integral transformation Fri Jul 5 16:19:07 CDT 2019 Allocated memory: 60000 Mb UHF calculation! integral transformation: AOs --- MOs (alpha-alpha) # of basis functions, # of int. blocks 43 1 100 % second part 100 % integral transformation is completed! integral transformation: AOs ------ MOs (beta-beta) # of basis functions, # of int. blocks 43 1 100 % second part 100 % integral transformation is completed! integral transformation: AOs ----- MOs (alpha-beta) # of basis functions, # of int. blocks 43 1 integral transformation ======================================== Fri Jul 5 16:19:08 CDT 2019 ovirt terminated normally ************************ 2019-07-05 16:19:08 ************************* 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: 3.3508E+08 Probable CPU time per iteration step (hours): 0.00 Required memory (Mbytes): 102.7 Number of intermediates: 70 Number of intermediates to be stored: 29 Length of intermediate file (Mbytes): 3.3 ************************ 2019-07-05 16:19:08 ************************* Executing xmrcc... ********************************************************************** CC( 3 ) calculation Allocation of 102.7 Mbytes of memory... Number of spinorbitals: 68 Number of alpha electrons: 6 Number of beta electrons: 3 Spin multiplicity: 2 z-component of spin: 1.5 Spatial symmetry: 1 Convergence criterion: 1.0E-06 Invalid spatial symmetry! Fatal error in exec xmrcc. Program will stop. ************************ 2019-07-05 16:19:09 ************************* Error at the termination of mrcc. **********************************************************************