********************************************************************** MRCC program system ********************************************************************** Written by Mihaly Kallay, Zoltan Rolik, Jozsef Csontos, Peter Nagy, Gyula Samu, David Mester, Jozsef Csoka, Bernat Szabo, 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: May 23, 2018 ************************ 2018-11-08 19:41:01 ************************* Executing minp... Reading input from MINP... Input file: basis=def2-SVP calc=CCSDT mem=500MB geom Cr Cr 1 R1 R1=1.50 Checking keyword combinations... Keywords: active=none agrid=ld0006-ld0590 basis=def2-svp 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=50 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 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=zmat gopt=off ghost=none gtol=7 grdens=off grtol=10 hamilton=dc iface=none intalg=auto itol=10 laptol=1.d-2 lcorthr=loose lccrest=off lmp2dens=on lnoepso=0.d0 lnoepsv=1e-6 localcc=off localcorrsymm=off locintrf=disk maxact=off maxdim=100 maxex=0 mem=500mb molden=on 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= 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 refdet=none rest=0 rgrid=log3 rohftype=standard scfalg=auto scfdamp=off scfdiis=on scfdiis_end=50 scfdiis_start=1 scfdiis_step=1 scfdtol=7 scfext=10 scfiguess=sad scflshift=off scfmaxit=50 scftype= 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 verbosity=2 wpairtol=0.100000000E-05 ************************ 2018-11-08 19:41:03 ************************* Executing integ... Allocation of 500.0 Mbytes of memory... Number of atoms: 2 Charge: 0 Number of electrons: 48 Number of core electrons: 36 Spin multiplicity: 1 Cartesian coordinates [bohr] Atomic mass [AMU] Z 1 Cr 0.00000000 0.00000000 0.00000000 51.940510 24 2 Cr 2.83458919 0.00000000 0.00000000 51.940510 24 This molecule is linear. Rotational constants [cm-1]: 0.288494652170 Point group: Dxh Computational point group: D2h Cartesian coordinates in standard orientation [bohr] 1 Cr 0.00000000 0.00000000 -1.41729459 2 Cr 0.00000000 0.00000000 1.41729459 Nuclear repulsion energy [au]: 203.204048897280 Basis set information: Maximum angular momentum: f Maximum number of contracted Gaussians: 5 Maximum number of primitive Gaussians: 14 Spherical harmonic GTOs are used. 1 Cr def2-svp [ 14s 9p 5d 1f | 5s 3p 2d 1f ] 2 Cr def2-svp [ 14s 9p 5d 1f | 5s 3p 2d 1f ] Total number of basis functions: 62 Generating initial guess for the SCF calculation...