 **********************************************************************
                          MRCC program system
 **********************************************************************

                              Written by
 Mihaly Kallay, Peter R. Nagy, David Mester, Zoltan Rolik, Gyula Samu,
   Jozsef Csontos, Jozsef Csoka, P. Bernat Szabo, Laszlo Gyevi-Nagy,
    Bence Hegely, Istvan Ladjanszki, Lorant Szegedy, Bence Ladoczki,
       Klara Petrov, Mate Farkas, Pal D. Mezei, and Adam Ganyecz

        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 22, 2020

 ************************ 2021-07-02 11:07:05 *************************
 Executing minp...

 Reading input from MINP...

 Input file:

basis = cc-pVDZ
        mem=8GB
        
        calc=ccsdt
        mult=1
        charge=0
        nsing=2
        
        geom=xyz
        2
        
        B 0.0 0.0 0.0
        H 1.4 0.0 0.0


 Checking keyword combinations...

 Keywords:

 active=none
 agrid=ld0006-ld0590
 basis=cc-pvdz
 basis_sm=none
 basopt=off
 bfbasis=none
 bfgsmem=10
 bfgstol=1.0d-3
 bpcompo=0.95
 bpcompv=0.98
 bpdfo=0.95
 bpocc=0.95
 bppdo=0.95
 bppdv=0.98
 bpedo=0.95
 bpedv=0.98
 calc=ccsdt
 ccmaxit=50
 ccprog=mrcc
 ccsdalg=disk
 ccsdmkl=seq
 ccsdrest=off
 ccsdthreads=2
 cctol=6
 charge=0
 cialg=disk
 ciguess=off
 cmpgrp=auto
 core=frozen
 corembed=off
 csapprox=off
 dboc=off
 dendec=cholesky
 dens=0
 dfalg=lineq
 dfbasis_cor=none
 dfbasis_scf=none
 dfintran=ovirt
 dft=off
 dhexc=adc(2)
 diag=david
 docc=
 domrad=10.d0
 drpaalg=fit
 dual=off
 ecp=auto
 edisp=off
 edisp_embed=off
 embed=off
 epert=none
 eps=0.975
 excrad=0.d0
 excrad_fin=0.000000000D+00
 fmm=off
 fmmord=8
 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
 maxmicroit=100
 mcscfiguess=hf
 mem=8gb
 molden=on
 mpitasks=1
 mulmet=0
 mult=1
 nacto=0
 nactv=0
 naf_cor=off
 naf_scf=off
 nafalg=albe
 naftyp=
 nchol=auto
 ndeps=1e-3
 nstate=0
 nsing=2
 ntrip=0
 occ=
 oniom=off
 oniom_eechg=off
 oniom_pcm=off
 optalg=
 optmaxit=50
 optetol=1e-6
 optex=   1
 optgtol=1e-4
 optstol=1e-3
 orblocc=off
 orbloce=off
 orbloco=off
 orblocv=off
 orblocguess=cholesky
 osveps=1e-3
 ovirt=off
 ovltol=1e-7
 ovosnorb=80.0
 pcm=off
 popul=off
 pressure=100000
 pssp=off
 ptfreq=0.0
 ptthreads=2
 qscf=off
 qmmm=off
 redcost_exc=off
 redcost_tddft=off
 refdet=none
 rest=0
 rgrid=log3
 rohfcore=semicanonical
 rohftype=standard
 scfalg=auto
 scfdamp=off
 scfdiis=on
 scfdiis_end=50
 scfdiis_start=1
 scfdiis_step=1
 scfdtol=7
 scfext=10
 scfguessdens=
 scfiguess=sad
 scflshift=off
 scfmaxit=50
 scftype=
 scftol=6
 scspe=1.d0
 scsph=1.d0
 scsps=1.2d0
 scspt=0.33333333333333
 scspv=1.d0
 spairtol=1e-4
 subminp=top
 symm=
 talg=occ
 temp=298.15
 test=off
 theodore=off
 tlmo=0.999
 tpao=0.94
 tprint=off
 uncontract=off
 unit=angs
 usedisk=2
 verbosity=2
 wpairtol=0.100000000E-05

 ************************ 2021-07-02 11:07:05 *************************
 Executing integ...

 Allocation of 8192.0 Mbytes of memory...


 Number of atoms:                  2
 Charge:                           0
 Number of electrons:              6
 Number of core electrons:         2
 Spin multiplicity:                1

                 Cartesian coordinates [bohr]      Atomic mass [AMU]  Z
   1  B     0.00000000    0.00000000    0.00000000    11.009305       5
   2  H     2.64561658    0.00000000    0.00000000     1.007825       1

 This molecule is linear.

 Rotational constants [cm-1]: 
      9.315284848487

 Point group: Cxv 
 Computational point group: C2v 

 Cartesian coordinates in standard orientation [bohr]
   1  B     0.00000000    0.00000000   -0.22187648
   2  H     0.00000000    0.00000000    2.42374009

 Nuclear repulsion energy [au]:          1.889918609536


 Basis set information:

 Maximum angular momentum: d
 Maximum number of contracted Gaussians:    3
 Maximum number of primitive Gaussians:     9
 Spherical harmonic GTOs are used.

    1  B  cc-pvdz [ 9s 4p 1d | 3s 2p 1d ]
    2  H  cc-pvdz [ 4s 1p | 2s 1p ]

 Total number of basis functions:     19


 Generating atomic densities for the SCF calculation...
 CPU time [min]:     0.011                   Wall time [min]:     0.006

 Character table for point group C2v:

          E  C2  Qh  Qv  
    A1    1   1   1   1
    B1    1  -1   1  -1
    B2    1  -1  -1   1
    A2    1   1  -1  -1

 Number of basis functions per irrep:
    A1     10
    B1      4
    B2      4
    A2      1


 Calculation of overlap integrals...
 CPU time [min]:     0.011                   Wall time [min]:     0.006

 Calculation of the square root of the overlap matrix...
 Minimum eigenvalue of the overlap matrix: 0.224192E-01
 CPU time [min]:     0.012                   Wall time [min]:     0.006

 Calculation of kinetic energy integrals...
 CPU time [min]:     0.012                   Wall time [min]:     0.006
 Calculation of dipole moment integrals...
 CPU time [min]:     0.012                   Wall time [min]:     0.006
 Calculation of second moment integrals...
 CPU time [min]:     0.012                   Wall time [min]:     0.006
 Calculation of third moment integrals...
 CPU time [min]:     0.012                   Wall time [min]:     0.006
 Calculation of linear momentum integrals...
 CPU time [min]:     0.012                   Wall time [min]:     0.006
 Calculation of angular momentum integrals...
 CPU time [min]:     0.012                   Wall time [min]:     0.006
 Calculation of nuclear attraction integrals...
 CPU time [min]:     0.012                   Wall time [min]:     0.006

 Calculation of prescreening integrals...
 CPU time [min]:     0.012                   Wall time [min]:     0.006

 Calculation of two-electron integrals...
   6% done.
  31% done.
  51% done.
 100% done.
 CPU time [min]:     0.016                   Wall time [min]:     0.008

 ************************ 2021-07-02 11:07:06 *************************
 Executing scf...

 Allocation of 8192.0 Mbytes of memory...
 ======================================================================
 ITERATION STEP   1
 CPU time [min]:     0.010                   Wall time [min]:     0.004

 RMS of difference density:                            0.45835329277510
 Gap [au]:  0.10256043
 ALPHA OCC:   2   0   1   0
 BETA  OCC:   2   0   1   0

 ***HARTREE-FOCK ENERGY IN STEP   1 IS     -24.3752081195828794 [AU]
 ======================================================================
 ITERATION STEP   2
 CPU time [min]:     0.013                   Wall time [min]:     0.005

 RMS of [F,P]:                                         0.02627188262472
 RMS of difference density:                            0.06361514023740
 Gap [au]:  0.16438604
 ALPHA OCC:   2   0   1   0
 BETA  OCC:   2   0   1   0

 ***HARTREE-FOCK ENERGY IN STEP   2 IS     -24.7882936405805765 [AU]
 ======================================================================
 ITERATION STEP   3
 CPU time [min]:     0.015                   Wall time [min]:     0.006

 RMS of [F,P]:                                         0.01477952621500
 RMS of difference density:                            0.05136221612666
 Gap [au]:  0.17994570
 ALPHA OCC:   2   0   1   0
 BETA  OCC:   2   0   1   0

 ***HARTREE-FOCK ENERGY IN STEP   3 IS     -24.8484958771814952 [AU]
 ======================================================================
 ITERATION STEP   4
 CPU time [min]:     0.017                   Wall time [min]:     0.007

 RMS of [F,P]:                                         0.00619247129705
 RMS of difference density:                            0.02319442677102
 Gap [au]:  0.17047582
 ALPHA OCC:   2   0   1   0
 BETA  OCC:   2   0   1   0

 ***HARTREE-FOCK ENERGY IN STEP   4 IS     -24.8728720451891618 [AU]
 ======================================================================
 ITERATION STEP   5
 CPU time [min]:     0.020                   Wall time [min]:     0.008

 RMS of [F,P]:                                         0.00146919257453
 RMS of difference density:                            0.00404738553986
 Gap [au]:  0.16937989
 ALPHA OCC:   2   0   1   0
 BETA  OCC:   2   0   1   0

 ***HARTREE-FOCK ENERGY IN STEP   5 IS     -24.8770882588211677 [AU]
 ======================================================================
 ITERATION STEP   6
 CPU time [min]:     0.023                   Wall time [min]:     0.009

 RMS of [F,P]:                                         0.00034609004490
 RMS of difference density:                            0.00091844904755
 Gap [au]:  0.16940691
 ALPHA OCC:   2   0   1   0
 BETA  OCC:   2   0   1   0

 ***HARTREE-FOCK ENERGY IN STEP   6 IS     -24.8773227597711504 [AU]
 ======================================================================
 ITERATION STEP   7
 CPU time [min]:     0.026                   Wall time [min]:     0.010

 RMS of [F,P]:                                         0.00006703866493
 RMS of difference density:                            0.00019521116486
 Gap [au]:  0.16957504
 ALPHA OCC:   2   0   1   0
 BETA  OCC:   2   0   1   0

 ***HARTREE-FOCK ENERGY IN STEP   7 IS     -24.8773347001460650 [AU]
 ======================================================================
 ITERATION STEP   8
 CPU time [min]:     0.029                   Wall time [min]:     0.011

 RMS of [F,P]:                                         0.00000959980748
 RMS of difference density:                            0.00003727368022
 Gap [au]:  0.16952519
 ALPHA OCC:   2   0   1   0
 BETA  OCC:   2   0   1   0

 ***HARTREE-FOCK ENERGY IN STEP   8 IS     -24.8773351357930963 [AU]
 ======================================================================
 ITERATION STEP   9
 CPU time [min]:     0.031                   Wall time [min]:     0.011

 RMS of [F,P]:                                         0.00000276211592
 RMS of difference density:                            0.00000521844204
 Gap [au]:  0.16953733
 ALPHA OCC:   2   0   1   0
 BETA  OCC:   2   0   1   0

 ***HARTREE-FOCK ENERGY IN STEP   9 IS     -24.8773351424592448 [AU]
 ======================================================================
 ITERATION STEP  10
 CPU time [min]:     0.034                   Wall time [min]:     0.012

 RMS of [F,P]:                                         0.00000011724621
 RMS of difference density:                            0.00000049748767
 Gap [au]:  0.16953768
 ALPHA OCC:   2   0   1   0
 BETA  OCC:   2   0   1   0

 ***HARTREE-FOCK ENERGY IN STEP  10 IS     -24.8773351430381453 [AU]
 ======================================================================
 ITERATION STEP  11
 CPU time [min]:     0.038                   Wall time [min]:     0.014

 RMS of [F,P]:                                         0.00000001468826
 RMS of difference density:                            0.00000004227997
 Gap [au]:  0.16953759
 ALPHA OCC:   2   0   1   0
 BETA  OCC:   2   0   1   0

 ***HARTREE-FOCK ENERGY IN STEP  11 IS     -24.8773351430387279 [AU]
 ======================================================================

 SUCCESS...
 THE SCF ITERATION HAS CONVERGED!

                   A1  B1  B2  A2  
 FINAL ALPHA OCC:   2   0   1   0
 FINAL BETA  OCC:   2   0   1   0

 ***FINAL HARTREE-FOCK ENERGY:    -24.8773351430387279 [AU]

 RETURNING FROM SCF ALGORITHM
 ======================================================================

 ************************ 2021-07-02 11:07:07 *************************
 Executing ovirt...

 ovirt, the routine of orbital optimization and        integral transformation 
Fri  2 Jul 11:07:07 AEST 2021
 Allocated memory:                   8192  Mb
 RHF calculation! 
 integral transforamtion: AOs ------ MOs
 # of basis functions, # of int. blocks    19     1
100 % 
 second part
100 %
 integral transformation is completed! 
CPU and WC time           0.01           0.01     AOs -> MOs 
 inttol =    1.0000000000000000E-010   10.000000000000000     
Integrals are written to fort.55
Fri  2 Jul 11:07:07 AEST 2021
  ovirt terminated normally 

 ************************ 2021-07-02 11:07:07 *************************
 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...
 Optimizing right-hand EOMCC calculation...
 Number of floating-point operations per iteration step:   0.0000E+00
 Probable CPU time per iteration step (hours):      0.00
 Required memory (Mbytes):       8.8
 Number of intermediates:                                 13
 Number of intermediates to be stored:                    11
 Length of intermediate file (Mbytes):       1.5

 ************************ 2021-07-02 11:07:07 *************************
 Executing xmrcc...

 **********************************************************************
 CC(                    3 ) calculation 


 Allocation of 100.0 Mbytes of memory...
 Number of spinorbitals:                   36
 Number of alpha electrons:                       2
 Number of beta electrons:                        2
 z-component of spin:  0.0
 Spatial symmetry:                     1
 Convergence criterion:  1.0E-06
 Construction of occupation graphs...
 Number of                    0 -fold excitations:                     1
 Number of                    1 -fold excitations:                     0
 Number of                    2 -fold excitations:                     0
 Number of                    3 -fold excitations:                     0
 Total number of configurations:                     1
 Calculation of coupling coefficients...
 Length of intermediate file (Mbytes):       0.0

 ======================================================================

 ======================================================================

 Memory requirements /Mbyte/: 
               Minimal        Optimal
 Real*8:          0.0576         0.8098
 Integer:         0.2679
 Total:           0.3255         1.0777


 ************************ 2021-07-02 11:07:07 *************************
 Executing mrcc...

 **********************************************************************
 LR-CCSDT calculation                                                   


 Allocation of    0.8 Mbytes of memory...
 Number of spinorbitals:  36
 Number of alpha electrons:  2
 Number of beta  electrons:  2
 z-component of spin:  0.0
 Spatial symmetry: 1
 Convergence criterion:  1.0E-06
 Construction of occupation graphs...
 Number of 0-fold excitations: 1
 Number of 1-fold excitations: 0
 Number of 2-fold excitations: 0
 Number of 3-fold excitations: 0
 Total number of determinants: 1
 Calculation of coupling coefficients...
 Initial cluster amplitudes are generated.
 Length of intermediate file (Mbytes):       0.0
 Reading integral list from unit 55...
 Sorting integrals...
 Calculation of diagonal elements of Hamiltonian...
 Invalid number of roots!

 Fatal error in mrcc.
 Program will stop.

 ************************ 2021-07-02 11:07:07 *************************
                   Error at the termination of mrcc.
 **********************************************************************
