**********************************************************************
                          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

 ************************ 2018-11-09 19:03:19 *************************
 Executing minp...

 Reading input from MINP...
 
 Input file:
 
basis=def2-SVP
calc=CCSDT
mem=500MB
scfiguess=ao
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=ao
 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

 ************************ 2018-11-09 19:03:20 *************************
 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
 
 
 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     14
    B1g     3
    B2g     7
    B3g     7
    Au      3
    B1u    14
    B2u     7
    B3u     7
 
 
 Calculation of overlap integrals...
 CPU time [min]:     0.014                   Wall time [min]:     0.018
 
 Calculation of the square root of the overlap matrix...
 Minimum eigenvalue of the overlap matrix: 0.377337E-02
 CPU time [min]:     0.015                   Wall time [min]:     0.019
 
 Calculation of kinetic energy integrals...
 CPU time [min]:     0.015                   Wall time [min]:     0.019
 Calculation of nuclear attraction integrals...
 CPU time [min]:     0.015                   Wall time [min]:     0.020
 
 Calculation of prescreening integrals...
 CPU time [min]:     0.027                   Wall time [min]:     0.026
 
 Calculation of two-electron integrals...
   2% done.
  28% done.
  62% done.
 100% done.
 CPU time [min]:     0.152                   Wall time [min]:     0.089

 ************************ 2018-11-09 19:03:25 *************************
 Executing scf...