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

 ************************ 2017-05-23 13:05:50 *************************
 Executing minp...

 Reading input from MINP...
 
 Input file:
 
basis=cc-pVDZ
calc=CI(3)
mem=500MB
core=0
multi=2
scftype=ROHF
scftol=16
citol=16

unit=bohr
geom
Li


 
 
 Checking keyword combinations...
 
 Keywords:
 
 active=none
 agrid=ld0006-ld0590
 basis=cc-pvdz
 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=ci(3)
 ccmaxit=50
 ccprog=mrcc
 cctol=6
 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=20
 lcorthr=loose
 lccrest=off
 lmp2dens=on
 lnoepso=3e-5
 lnoepsv=1e-6
 localcc=off
 locintrf=disk
 maxact=off
 maxex=0
 bfbasis=none
 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
 osveps=1e-3
 ovirt=off
 ovosnorb=80.0
 ptfreq=0.0
 popul=off
 pressure=100000
 qmmm=off
 refdet=none
 rest=0
 rgrid=log3
 rohftype=standard
 scspe=1.d0
 scsps=1.2d0
 scspt=0.33333333333333
 scfalg=auto
 scfdamp=off
 scfdiis=on
 scfdiis_end=50
 scfdiis_start=1
 scfdiis_step=1
 scfdtol=20
 scfext=10
 scfiguess=sad
 scflshift=off
 scfmaxit=50
 scftype=rohf
 scftol=16
 spairtol=1e-4
 symm=
 talg=occ
 temp=298.15
 test=off
 tprint=off
 uncontract=off
 unit=bohr
 verbosity=2
 wpairtol=0.100000000E-05

 ************************ 2017-05-23 13:05:50 *************************
 Executing integ...

 Allocation of 500.0 Mbytes of memory...
 
 Number of atoms:            1
 Charge:                     0
 Number of electrons:        3
 Number of core electrons:   2
 Spin multiplicity:          2
 
                 Cartesian coordinates [bohr]      Atomic mass [AMU]  Z
   1  Li    0.00000000    0.00000000    0.00000000     7.016003       3
 
 This molecule is a spherical top.
 
 Rotational constants [cm-1]: 

 
 Point group: Dxh 
 Computational point group: D2h 
 
 Cartesian coordinates in standard orientation [bohr]
   1  Li    0.00000000    0.00000000    0.00000000
 
 Nuclear repulsion energy [au]:          0.000000000000
 
 
 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  Li cc-pvdz [ 9s 4p 1d | 3s 2p 1d ]
 
 Total number of basis functions:    14
 
 
 Generating initial guess for the SCF calculation...
 CPU time [min]:     0.003                   Wall time [min]:     0.003
 
 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      5
    B1g     1
    B2g     1
    B3g     1
    Au      0
    B1u     2
    B2u     2
    B3u     2
 
 
 Calculation of overlap integrals...
 CPU time [min]:     0.008                   Wall time [min]:     0.005
 Calculation of kinetic energy integrals...
 CPU time [min]:     0.011                   Wall time [min]:     0.006
 Calculation of nuclear attraction integrals...
 CPU time [min]:     0.013                   Wall time [min]:     0.006
 
 Calculation of prescreening integrals...
 CPU time [min]:     0.013                   Wall time [min]:     0.006
 
 Calculation of two-electron integrals...
  19% done.
 100% done.
 CPU time [min]:     0.016                   Wall time [min]:     0.007

 ************************ 2017-05-23 13:05:51 *************************
 Executing scf...

 Allocation of 500.0 Mbytes of memory...
 ======================================================================
 ITERATION STEP   1
 CPU time [min]:     0.002                   Wall time [min]:     0.002
 
 ALPHA OCC:   2   0   0   0   0   0   0   0
 BETA  OCC:   1   0   0   0   0   0   0   0
 ***HARTREE-FOCK ENERGY IN STEP   1 IS      -7.4298332329775469 [AU]
 ======================================================================
 ITERATION STEP   2
 CPU time [min]:     0.002                   Wall time [min]:     0.002
 
 ALPHA OCC:   2   0   0   0   0   0   0   0
 BETA  OCC:   1   0   0   0   0   0   0   0
 ***HARTREE-FOCK ENERGY IN STEP   2 IS      -7.4323759895108541 [AU]
 ======================================================================
 ITERATION STEP   3
 CPU time [min]:     0.002                   Wall time [min]:     0.002
 
 ALPHA OCC:   2   0   0   0   0   0   0   0
 BETA  OCC:   1   0   0   0   0   0   0   0
 ***HARTREE-FOCK ENERGY IN STEP   3 IS      -7.4324192609365598 [AU]
 ======================================================================
 ITERATION STEP   4
 CPU time [min]:     0.002                   Wall time [min]:     0.003
 
 ALPHA OCC:   2   0   0   0   0   0   0   0
 BETA  OCC:   1   0   0   0   0   0   0   0
 ***HARTREE-FOCK ENERGY IN STEP   4 IS      -7.4324198795272274 [AU]
 ======================================================================
 ITERATION STEP   5
 CPU time [min]:     0.002                   Wall time [min]:     0.003
 
 ALPHA OCC:   2   0   0   0   0   0   0   0
 BETA  OCC:   1   0   0   0   0   0   0   0
 ***HARTREE-FOCK ENERGY IN STEP   5 IS      -7.4324198796710554 [AU]
 ======================================================================
 ITERATION STEP   6
 CPU time [min]:     0.003                   Wall time [min]:     0.003
 
 ALPHA OCC:   2   0   0   0   0   0   0   0
 BETA  OCC:   1   0   0   0   0   0   0   0
 ***HARTREE-FOCK ENERGY IN STEP   6 IS      -7.4324198796710981 [AU]
 ======================================================================
 ITERATION STEP   7
 CPU time [min]:     0.003                   Wall time [min]:     0.003
 
 ALPHA OCC:   2   0   0   0   0   0   0   0
 BETA  OCC:   1   0   0   0   0   0   0   0
 ***HARTREE-FOCK ENERGY IN STEP   7 IS      -7.4324198796711025 [AU]
 ======================================================================
 ITERATION STEP   8
 CPU time [min]:     0.003                   Wall time [min]:     0.003
 
 ALPHA OCC:   2   0   0   0   0   0   0   0
 BETA  OCC:   1   0   0   0   0   0   0   0
 ***HARTREE-FOCK ENERGY IN STEP   8 IS      -7.4324198796710972 [AU]
 ======================================================================
 ITERATION STEP   9
 CPU time [min]:     0.003                   Wall time [min]:     0.004
 
 ALPHA OCC:   2   0   0   0   0   0   0   0
 BETA  OCC:   1   0   0   0   0   0   0   0
 ***HARTREE-FOCK ENERGY IN STEP   9 IS      -7.4324198796710972 [AU]
 ======================================================================
 
 SUCCESS...
 THE SCF ITERATION HAS CONVERGED!
 
                   Ag  B1g B2g B3g Au  B1u B2u B3u 
 FINAL ALPHA OCC:   2   0   0   0   0   0   0   0
 FINAL BETA  OCC:   1   0   0   0   0   0   0   0
 
 ***FINAL HARTREE-FOCK ENERGY:     -7.4324198796710972 [AU]
 
 RETURNING FROM SCF ALGORITHM
 ======================================================================

 ************************ 2017-05-23 13:05:51 *************************
 Executing ovirt...

 ovirt, the routine of orbital optimization and integral transformation 
Tue May 23 13:05:51 EDT 2017
 Allocated memory:                     500  Mb
 RHF calculation! 
 integral transforamtion: AOs ------ MOs
 # of basis functions, # of int. blocks    14     1
100 % 
 second part
100 %
 integral transformation is completed! 
CPU and WC time           0.01           0.01     AOs -> MOs 
Integrals are written to fort.55
Tue May 23 13:05:51 EDT 2017
  ovirt terminated normally 

 ************************ 2017-05-23 13:05:51 *************************
 Executing goldstone...

 Generation of CI equations in terms of H and C...
 Generation of antisymmetrized Goldstone diagrams...
 Number of diagrams in T^1 equations:     7
 Number of diagrams in T^2 equations:     9
 Translation of diagrams to factorized equations...
 Optimizing intermediate calculation...
 Number of floating-point operations per iteration step:   1.9944E+03
 Probable CPU time per iteration step (hours):      0.00
 Required memory (Mbytes):       3.8
 Number of intermediates:                                  27
 Number of intermediates to be stored:                     11
 Length of intermediate file (Mbytes):       0.1

 ************************ 2017-05-23 13:05:51 *************************
 Executing xmrcc...

 **********************************************************************
 CI(                     2 ) calculation 
 
 
 Allocation of 100.0 Mbytes of memory...
 Number of spinorbitals:                    28
 Number of alpha electrons:                        2
 Number of beta electrons:                         1
 Spin multiplicity:                     2
 z-component of spin:  0.5
 Spatial symmetry:                      1
 Convergence criterion:  1.0E-06
 Construction of occupation graphs...
 Number of                     0 -fold excitations:                      1
 Number of                     1 -fold excitations:                     10
 Number of                     2 -fold excitations:                     60
 Total number of configurations:                     71
 Calculation of coupling coefficients...
 Length of intermediate file (Mbytes):       0.2
 
 ======================================================================
 
 Memory requirements /Mbyte/: 
               Minimal        Optimal
 Real*8:          0.0297         0.3028
 Integer:         3.3138
 Total:           3.3435         3.6166
 

 ************************ 2017-05-23 13:05:52 *************************
 Executing mrcc...

 **********************************************************************
 CISDT calculation                                                      
 
 
 OpenMP parallel version is running.
 Number of CPUs:   8
 Allocation of    0.3 Mbytes of memory...
 Number of spinorbitals:  28
 Number of alpha electrons:  2
 Number of beta  electrons:  1
 Spin multiplicity: 2
 z-component of spin:  0.5
 Spatial symmetry: 1
 Convergence criterion:  1.0E-06
 Construction of occupation graphs...
 Number of 0-fold excitations: 1
 Number of 1-fold excitations: 10
 Number of 2-fold excitations: 60
 Total number of determinants: 71
 Calculation of coupling coefficients...
 Initial cluster amplitudes are generated.
 Length of intermediate file (Mbytes):       0.2
 Reading integral list from unit 55...
 Sorting integrals...
 Energy of reference determinant [au]:      -7.432419879671
 Calculation of diagonal elements of Hamiltonian...
 
 Starting CI iteration for root                      1 ...
 ======================================================================
 Norm of residual vector:     0.02702127      Convergence:   1.00000000
 CPU time [min]:     0.030                   Wall time [min]:     0.008
 
 Iteration  1  CI energy:    -7.43241988  Energy decrease:   0.0000E+00
 ======================================================================
 Norm of residual vector:     0.00182432      Convergence:   0.00862427
 CPU time [min]:     0.033                   Wall time [min]:     0.009
 
 Iteration  2  CI energy:    -7.43263615  Energy decrease:   0.00021627
 ======================================================================
 Norm of residual vector:     0.00009495      Convergence:   0.00070754
 CPU time [min]:     0.035                   Wall time [min]:     0.009
 
 Iteration  3  CI energy:    -7.43263729  Energy decrease:   0.00000114
 ======================================================================
 Norm of residual vector:     0.00000417      Convergence:   0.00003040
 CPU time [min]:     0.037                   Wall time [min]:     0.010
 
 Iteration  4  CI energy:    -7.43263729  Energy decrease:   2.3658E-09
 ======================================================================
 Norm of residual vector:     0.0000E+00      Convergence:   1.2253E-06
 CPU time [min]:     0.041                   Wall time [min]:     0.011
 
 Iteration  5  CI energy:    -7.43263729  Energy decrease:   4.6576E-12
 ======================================================================
 
 Iteration has converged in  5 steps.
 
 Final results:
 Total CISDT energy [au]:             -7.432637291077
 
 ************************ 2017-05-23 13:05:52 *************************
                      Normal termination of mrcc.
 **********************************************************************
