
 Primary working directories    : /local/evgeniy/molpro
 Secondary working directories  : /local/evgeniy/molpro
 Wavefunction directory         : /local/evgeniy/molpro/WF/
 Main file repository           : /local/evgeniy/molpro/INT/

 SHA1      : 2c68d29c09da70e1723824271fadde4bcd5f07a0
 ARCHNAME  : Linux/x86_64
 FC        : /cvos/shared/TC/pgi/10.9/linux86-64/10.9/bin/pgf90
 FCVERSION : 10.9-0
 BLASLIB   : -L/cvos/shared/TC/acml/4.4.0/pgi64_mp_int64/lib -lacml_mp -lacml_mv
 id        : heid

 Nodes     nprocs
 node001      3
 Number of processes for MPI-2 version of Molpro:   nprocs(total)=    4   nprocs(compute)=    3   nprocs(helper)=    1
 ga_uses_ma=false, calling ma_init with nominal heap.
 GA-space will be limited to   8.0 MW (determined by -G option)

 Using customized tuning parameters: mindgm=14; mindgv=20; mindgc=8; mindgr=1; noblas=0; minvec=7
 default implementation of scratch files=sf  

 memory,32,m
 gthresh,energy=1.0d-9
 geometry={c;h1,c,r;h2,c,r,h1,alpha}
 r=2.1023
 alpha=101.71
 basis=vdz-f12
 explicit,ri_basis=avtz,df_basis=avtz,df_basis_exch=avtz
 
 eold = [-0.10550759 -0.11503876 -0.11932594 -0.11797320 -0.11518692 -0.11965312 -0.15432804]
 
 {hf;wf,8,1,0}
 multi
 emul=energy
 rs2-f12
 enew(1)=energy-emul
 mrci-f12,scalf12=0
 enew(2)=energy-emul
 enew(3)=energd-emul
 acpf-f12
 enew(4)=energy-emul
 mrci-f12,scalf12=1
 enew(5)=energy-emul
 enew(6)=energd-emul
 
                                                                                 ! reproducing mp2-f12
 {multi; closed,3,0,1,0;}
 emul=energy
 rs2-f12
 enew(7)=energy-emul
 
 show enew
 
 dele=max(abs(eold-enew))
 
 if(dele.gt.1D-8) then
   table,enew,eold,eold-enew
   save,test.log
   title,Results for job ch2_rs2_f12.test
   title,ERRORS DETECTED in ch2_rs2_f12.test. Max error for energy=$dele
 else
   table,enew,eold
   save,test.log
   title,Results for job ch2_rs2_f12.test
   title,No errors in ch2_rs2_f12.test, max error for energy=$dele
 endif

 Variables initialized (766), CPU time= 0.01 sec
 Commands  initialized (545), CPU time= 0.02 sec, 513 directives.
 Default parameters read. Elapsed time= 0.12 sec

 Checking input...
 Passed
1


                                         ***  PROGRAM SYSTEM MOLPRO  ***
                         Copyright, University College Cardiff Consultants Limited, 2008

                                    Version 2012.1 linked 28 Dec 2012 14:57:08


 **********************************************************************************************************************************
 LABEL *                                                                                 
 Linux-2.6.18-274.18.1.el5/node001(x86_64) 64 bit mpp version                            DATE: 28-Dec-12          TIME: 18:32:10  
 **********************************************************************************************************************************

 SHA1:             2c68d29c09da70e1723824271fadde4bcd5f07a0
 **********************************************************************************************************************************

 THRESHOLDS:

 ZERO    =  1.00D-12  ONEINT  =  1.00D-12  TWOINT  =  1.00D-11  PREFAC  =  1.00D-14  LOCALI  =  1.00D-09  EORDER  =  1.00D-04
 ENERGY  =  1.00D-09  ETEST   =  0.00D+00  EDENS   =  0.00D+00  THRDEDEF=  1.00D-06  GRADIENT=  1.00D-02  STEP    =  1.00D-03
 ORBITAL =  1.00D-05  CIVEC   =  1.00D-05  COEFF   =  1.00D-04  PRINTCI =  5.00D-02  PUNCHCI =  9.90D+01  OPTGRAD =  3.00D-04
 OPTENERG=  1.00D-06  OPTSTEP =  3.00D-04  THRGRAD =  1.00D-10  COMPRESS=  1.00D-11  VARMIN  =  1.00D-07  VARMAX  =  1.00D-03
 THRDOUB =  0.00D+00  THRDIV  =  1.00D-05  THRRED  =  1.00D-07  THRPSP  =  1.00D+00  THRDC   =  1.00D-10  THRCS   =  1.00D-10
 THRNRM  =  1.00D-08  THREQ   =  0.00D+00  THRDE   =  1.00D+00  THRREF  =  1.00D-05  SPARFAC =  1.00D+00  THRDLP  =  1.00D-07
 THRDIA  =  1.00D-10  THRDLS  =  1.00D-07  THRGPS  =  0.00D+00  THRKEX  =  0.00D+00  THRDIS  =  2.00D-01  THRVAR  =  1.00D-10
 THRLOC  =  1.00D-06  THRGAP  =  1.00D-06  THRLOCT = -1.00D+00  THRGAPT = -1.00D+00  THRORB  =  1.00D-06  THRMLTP =  0.00D+00
 THRCPQCI=  1.00D-10  KEXTA   =  0.00D+00  THRCOARS=  0.00D+00  SYMTOL  =  1.00D-06  GRADTOL =  1.00D-06  THROVL  =  1.00D-08
 THRORTH =  1.00D-08  GRID    =  1.00D-06  GRIDMAX =  1.00D-03  DTMAX   =  0.00D+00  THROCCDE=  1.00D-01  THROCCDE=  1.00D-01


 SETTING R              =         2.10230000                                  
 SETTING ALPHA          =       101.71000000                                  

 Variable memory set to   32000000 words,  buffer space   230000 words

 SETTING BASIS          =    VDZ-F12
 SETTING EOLD(1)        =        -0.10550759                                  
 SETTING EOLD(2)        =        -0.11503876                                  
 SETTING EOLD(3)        =        -0.11932594                                  
 SETTING EOLD(4)        =        -0.11797320                                  
 SETTING EOLD(5)        =        -0.11518692                                  
 SETTING EOLD(6)        =        -0.11965312                                  
 SETTING EOLD(7)        =        -0.15432804                                  


 Recomputing integrals since basis changed


 Using spherical harmonics

 Library entry C      S cc-pVDZ-F12          selected for orbital group  1
 Library entry C      P cc-pVDZ-F12          selected for orbital group  1
 Library entry C      D cc-pVDZ-F12          selected for orbital group  1
 Library entry H      S cc-pVDZ-F12          selected for orbital group  2
 Library entry H      P cc-pVDZ-F12          selected for orbital group  2

1PROGRAM * SEWARD (Integral evaluation for generally contracted gaussian basis sets)     Author: Roland Lindh, 1990

 Geometry written to block  1 of record 700

 Orientation using atomic masses  
 Molecule type: Asymmetric top,     Order of principal axis = 2
 Symmetry elements: X,Y
 Rotational constants:     214.8697163    593.5969736    336.7753729 GHz  (calculated with average atomic masses)

 Point group  C2v 



 ATOMIC COORDINATES

 NR  ATOM    CHARGE       X              Y              Z

   1  C       6.00    0.000000000    0.000000000   -0.190732120
   2  H1      1.00    0.000000000    1.630440523    1.136418584
   3  H2      1.00    0.000000000   -1.630440523    1.136418584

 Bond lengths in Bohr (Angstrom)

 1-2  2.102300000  1-3  2.102300000
     ( 1.112489246)     ( 1.112489246)

 Bond angles

  2-1-3  101.71000000

 NUCLEAR CHARGE:                    8
 NUMBER OF PRIMITIVE AOS:          63
 NUMBER OF SYMMETRY AOS:           61
 NUMBER OF CONTRACTIONS:           48   (  21A1  +   9B1  +  14B2  +   4A2  )
 NUMBER OF CORE ORBITALS:           1   (   1A1  +   0B1  +   0B2  +   0A2  )
 NUMBER OF VALENCE ORBITALS:        6   (   3A1  +   1B1  +   2B2  +   0A2  )


 NUCLEAR REPULSION ENERGY    6.01469964


 Eigenvalues of metric

         1 0.294E-02 0.327E-02 0.557E-02 0.136E-01 0.341E-01 0.731E-01 0.116E+00 0.188E+00
         2 0.330E-02 0.938E-01 0.135E+00 0.431E+00 0.485E+00 0.843E+00 0.122E+01 0.190E+01
         3 0.323E-02 0.443E-02 0.187E-01 0.253E-01 0.785E-01 0.194E+00 0.245E+00 0.313E+00
         4 0.159E+00 0.492E+00 0.840E+00 0.229E+01


 Contracted 2-electron integrals neglected if value below      1.0D-14
 AO integral compression algorithm  1   Integral accuracy      1.0D-14

     2.884 MB (compressed) written to integral file (100.0%)

     Node minimum: 0.786 MB, node maximum: 1.049 MB


 NUMBER OF SORTED TWO-ELECTRON INTEGRALS:      64854.     BUFFER LENGTH:  32768
 NUMBER OF SEGMENTS:   1  SEGMENT LENGTH:      64854      RECORD LENGTH: 524288

 Memory used in sort:       0.62 MW

 SORT1 READ      302913. AND WROTE       58705. INTEGRALS IN      1 RECORDS. CPU TIME:     0.02 SEC, REAL TIME:     0.03 SEC
 SORT2 READ      176197. AND WROTE      194758. INTEGRALS IN      9 RECORDS. CPU TIME:     0.01 SEC, REAL TIME:     0.01 SEC

 Node minimum:       64157.  Node maximum:       65747. integrals

 OPERATOR DM      FOR CENTER  0  COORDINATES:    0.000000    0.000000    0.000000


 **********************************************************************************************************************************
 DATASETS  * FILE   NREC   LENGTH (MB)   RECORD NAMES
              1      18        7.55       500      610      700      900      950      970     1000      129      960     1100   
                                          VAR    BASINP    GEOM    SYMINP    ZMAT    AOBASIS   BASIS     P2S    ABASIS      S 
                                         1400     1410     1200     1210     1080     1600     1650     1700   
                                           T        V       H0       H01     AOSYM     SMH    MOLCAS    OPER   

 PROGRAMS   *        TOTAL       INT
 CPU TIMES  *         0.57      0.08
 REAL TIME  *         0.69 SEC
 DISK USED  *        14.12 MB      
 GA USED    *         0.00 MB       (max)       0.00 MB       (current)
 **********************************************************************************************************************************

1PROGRAM * RHF-SCF (CLOSED SHELL)       Authors: W. Meyer, H.-J. Werner


 NUMBER OF ELECTRONS:       4+    4-    SPACE SYMMETRY=1    SPIN SYMMETRY: Singlet 
 CONVERGENCE THRESHOLDS:    1.00E-06 (Density)    1.00E-10 (Energy)
 MAX. NUMBER OF ITERATIONS:       60
 INTERPOLATION TYPE:            DIIS
 INTERPOLATION STEPS:              2 (START)      1 (STEP)
 LEVEL SHIFTS:                  0.00 (CLOSED)  0.00 (OPEN) 



 Orbital guess generated from atomic densities. Full valence occupancy:    4   1   2   0

 Molecular orbital dump at record        2100.2

 ITERATION    DDIFF          GRAD             ENERGY        2-EL.EN.            DIPOLE MOMENTS         DIIS   ORB.
    1      0.000D+00      0.000D+00       -38.88118232     36.671803    0.00000    0.00000    0.92946    0    start
    2      0.000D+00      0.111D-01       -38.89184776     37.314376    0.00000    0.00000    0.78713    1    diag
    3      0.156D-01      0.217D-02       -38.89225229     37.203328    0.00000    0.00000    0.76728    2    diag
    4      0.347D-02      0.604D-03       -38.89230060     37.230098    0.00000    0.00000    0.76759    3    diag
    5      0.984D-03      0.150D-03       -38.89230479     37.224717    0.00000    0.00000    0.76569    4    diag
    6      0.388D-03      0.357D-04       -38.89230504     37.225176    0.00000    0.00000    0.76531    5    diag
    7      0.119D-03      0.376D-05       -38.89230504     37.225155    0.00000    0.00000    0.76516    6    diag
    8      0.137D-04      0.912D-06       -38.89230504     37.225162    0.00000    0.00000    0.76511    7    diag
    9      0.280D-05      0.124D-06       -38.89230504     37.225162    0.00000    0.00000    0.76511    8    diag
   10      0.473D-06      0.195D-07       -38.89230504     37.225162    0.00000    0.00000    0.76511    0    orth

 Final occupancy:   3   0   1   0

 !RHF STATE 1.1 Energy                -38.892305042503
 Nuclear energy                         6.01469964
 One-electron energy                  -63.51958558
 Two-electron energy                   18.61258089
 Virial quotient                       -1.00142071
 !RHF STATE 1.1 Dipole moment           0.00000000     0.00000000     0.76510646
 Dipole moment /Debye                   0.00000000     0.00000000     1.94457928

 Orbital energies:

         1.1          2.1          3.1          4.1          5.1
    -11.294851    -0.892023    -0.396785     0.071587     0.112599

         1.2          2.2
      0.025211     0.131442

         1.3          2.3          3.3
     -0.563553     0.091461     0.236712

         1.4          2.4
      0.622414     1.087516

 HOMO      3.1    -0.396785 =     -10.7971eV
 LUMO      1.2     0.025211 =       0.6860eV
 LUMO-HOMO         0.421996 =      11.4831eV


 **********************************************************************************************************************************
 DATASETS  * FILE   NREC   LENGTH (MB)   RECORD NAMES
              1      18        7.56       500      610      700      900      950      970     1000      129      960     1100   
                                          VAR    BASINP    GEOM    SYMINP    ZMAT    AOBASIS   BASIS     P2S    ABASIS      S 
                                         1400     1410     1200     1210     1080     1600     1650     1700   
                                           T        V       H0       H01     AOSYM     SMH    MOLCAS    OPER   

              2       4        0.32       700     1000      520     2100   
                                         GEOM     BASIS   MCVARS     RHF  

 PROGRAMS   *        TOTAL        HF       INT
 CPU TIMES  *         0.60      0.03      0.08
 REAL TIME  *         0.77 SEC
 DISK USED  *        38.04 MB      
 SF USED    *         0.00 MB      
 GA USED    *         0.00 MB       (max)       0.00 MB       (current)
 **********************************************************************************************************************************

1PROGRAM * MULTI (Direct Multiconfiguration SCF)       Authors: P.J. Knowles, H.-J. Werner (1984)     S.T. Elbert (1988)


 Number of closed-shell orbitals:   1 (   1   0   0   0 )
 Number of active  orbitals:        6 (   3   1   2   0 )
 Number of external orbitals:      41 (  17   8  12   4 )

 State symmetry 1

 Number of electrons:     6    Spin symmetry=Singlet   Space symmetry=1
 Number of states:        1
 Number of CSFs:         56   (104 determinants, 400 intermediate states)

 Molecular orbitals read from record     2100.2  Type=RHF/CANONICAL (state 1.1)

 Wavefunction dump at record             2140.2

 Convergence thresholds  0.10E-01 (gradient)  0.10E-08 (energy)  0.10E-02 (step length)

 Number of orbital rotations:      103   (     3 Core/Active     17 Core/Virtual   0 Active/Active     83 Active/Virtual)
 Total number of variables:        207


 ITER. MIC  NCI  NEG     ENERGY(VAR)     ENERGY(PROJ)   ENERGY CHANGE     GRAD(0)  GRAD(ORB)   GRAD(CI)     STEP       TIME

   1   40   21    0     -38.89511546     -38.95653658   -0.06142112    0.00934631 0.00009925 0.00007723  0.14D+01      0.07
   2   29   23    0     -38.95207722     -38.95367592   -0.00159870    0.03490052 0.00000009 0.00000060  0.20D+00      0.14
   3   59   12    0     -38.95367756     -38.95367760   -0.00000004    0.00011401 0.00000000 0.00000130  0.12D-02      0.18
   4   29    8    0     -38.95367760     -38.95367760    0.00000000    0.00000017 0.00000001 0.00000005  0.64D-06      0.21

 ** WVFN ****  CONVERGENCE REACHED, FINAL GRADIENT:  0.24D-07


 First order charge density matrix for state 1.1 saved on record  2140.2 (density set 1)

 Results for state 1.1
 =====================

 !MCSCF STATE 1.1 Energy              -38.953677597099
 Nuclear energy                         6.01469964
 Kinetic energy                        38.96638230
 One electron energy                  -63.53930161
 Two electron energy                   18.57092436
 Virial ratio                           1.99967396

 !MCSCF STATE 1.1 Dipole moment         0.00000000     0.00000000     0.65500688
 Dipole moment /Debye                   0.00000000     0.00000000     1.66475240


 Natural orbital dump at molpro section  2140.2    (Orbital set 2)



 **********************************************************************************************************************************
 DATASETS  * FILE   NREC   LENGTH (MB)   RECORD NAMES
              1      19        7.79       500      610      700      900      950      970     1000      129      960     1100   
                                          VAR    BASINP    GEOM    SYMINP    ZMAT    AOBASIS   BASIS     P2S    ABASIS      S 
                                         1400     1410     1200     1210     1080     1600     1650     1700     1380   
                                           T        V       H0       H01     AOSYM     SMH    MOLCAS    OPER     JKOP   

              2       5        0.39       700     1000      520     2100     2140   
                                         GEOM     BASIS   MCVARS     RHF     MCSCF   

 PROGRAMS   *        TOTAL     MULTI        HF       INT
 CPU TIMES  *         0.86      0.24      0.03      0.08
 REAL TIME  *         1.07 SEC
 DISK USED  *        38.04 MB      
 SF USED    *         3.86 MB      
 GA USED    *         0.00 MB       (max)       0.00 MB       (current)
 **********************************************************************************************************************************
 SETTING EMUL           =       -38.95367760  HARTREE                         

1PROGRAM * RS2-F12       (Explicitly correlated CASPT2 Theory)     Authors: T. Shiozaki and H.-J. Werner (2010)
  using    RS2           (Multireference RS Perturbation Theory)   Authors: H.-J. Werner (1993), P. Celani (1998)

 Basis set AUG-CC-PVTZ/JKFIT generated.  Number of basis functions:   196 
 Basis set AUG-CC-PVTZ/MP2FIT generated. Number of basis functions:   198 

 Convergence thresholds:  THRVAR = 1.00D-08  THRDEN = 1.00D-09

 Number of optimized states:  1  Roots:   1
 Number of reference states:  1  Roots:   1

 Reference symmetry:                   1   Singlet 
 Number of electrons:                  8
 Maximum number of shells:             4
 Maximum number of spin couplings:     5

 Reference space:       50 conf       56 CSFs
 N elec internal:      141 conf      175 CSFs
 N-1 el internal:      126 conf      210 CSFs
 N-2 el internal:       90 conf      210 CSFs

 Number of electrons in valence space:                      6
 Maximum number of open shell orbitals in reference space:  4
 Maximum number of open shell orbitals in internal spaces:  6


 Number of core orbitals:           1 (   1   0   0   0 )
 Number of active  orbitals:        6 (   3   1   2   0 )
 Number of external orbitals:      41 (  17   8  12   4 )

 Molecular orbitals read from record     2140.2  Type=MCSCF/NATURAL (state 1.1)
 Geminal basis:    OPTFULL  GEM_TYPE=SLATER  BETA=1.0  NGEM=6

 Optimizing Gaussian exponents for each gem_beta

 Geminal optimization for beta= 1.0000
 Weight function:   m=0, omega= 1.4646

 Augmented Hessian optimization of geminal fit. Trust ratio= 0.40000
 Convergence reached after   2 iterations. Final gradient= 8.77D-16, Step= 4.33D-06, Delta= 1.28D-09

 Alpha:                 0.19532     0.81920     2.85917     9.50073    35.69989   197.79328
 Coeff:                 0.27070     0.30552     0.18297     0.10986     0.06810     0.04224

 Basis F12-ABS           EwMin=  2.68E-05  EwMax=  1.72E+02  EwRatio=  1.56E-07
 Basis F12-CABS          EwMin=  5.17E-07  EwMax=  1.00E+00  EwRatio=  2.68E-05

 Symmetry-adapted CABS vectors are used: 73 40 54 29

 Coulomb and exchange operators available. No transformation done.

 Number of p-space configurations:   2

 Reference wavefunction optimized for reference space (refopt=1)

 State     Reference Energy 
   1         -38.95367760

 Weight factors for SA-density in H0:    1.000000

 FIMAX=  0.15D+00  FXMAX=  0.35D-07  DIAG=  F  F  NOREF=1  NOINT=0  IHPPD=2

 Nuclear energy:                       6.01469964
 Core energy:                        -34.26186881
 Zeroth-order valence energy:         -3.50357552
 Zeroth-order total energy:          -31.75074469
 First-order energy:                  -7.20293291
 CPU time for CABS construction                             0.00 seconds

 AO(A)-basis ORBITAL           loaded. Number of functions:      48
 RI(R)-basis AUG-CC-PVTZ/JKFIT loaded. Number of functions:     196
 DF-basis AUG-CC-PVTZ/JKFIT    loaded. Number of functions:     196

 Screening thresholds:   THRAO=  1.00D-10  THRMO=  1.00D-09  THRPROD=  1.00D-09
                         THRSW=  1.00D-05  THROV=  1.00D-12  THRF12=   1.00D-08

 CPU time for Fock matrix formation                         1.03 seconds
 CPU time for orbital space definition                      0.04 seconds

 AO(A)-basis ORBITAL           loaded. Number of functions:      48
 RI(R)-basis AUG-CC-PVTZ/JKFIT loaded. Number of functions:     196
 DF-basis AUG-CC-PVTZ/MP2FIT   loaded. Number of functions:     198

 Screening thresholds:   THRAO=  1.00D-10  THRMO=  1.00D-09  THRPROD=  1.00D-09
                         THRSW=  1.00D-05  THROV=  1.00D-12  THRF12=   1.00D-08

 CPU time for F12 integral evaluation                       1.00 seconds

 CPU time for 2-ext Coulomb integrals J_XX        0.32 sec, Elapsed time=      0.35 sec
 CPU time for 2-ext Coulomb integrals J_XX(AO)    0.14 sec, Elapsed time=      0.14 sec
 CPU time for 2-ext Coulomb integrals J_XX(AO)    0.04 sec, Elapsed time=      0.04 sec
 CPU time for 2-ext Coulomb integrals J_XX(AO)    0.12 sec, Elapsed time=      0.13 sec

 CPU time for 2-ext Coulomb integrals J_Xo        0.12 sec, Elapsed time=      0.12 sec
 CPU time for 2-ext Coulomb integrals J_Xo(AO)    0.02 sec, Elapsed time=      0.02 sec

 CPU time for F12 integral evaluation (CABS singles)        0.88 seconds
 CPU time for F12 integral contraction                      0.09 seconds

  Sum of B, X, and V contributions
  ================================
     1       -0.0209662842

 CPU time for 2RDM and 3RDM contraction                     0.01 seconds
 CPU time for C matrix preparation                          0.00 seconds

  Semi-internal contributions
  ================================
     1       -0.0010350707
        * direct (semi)           -0.0017833056
        * hy (semi-semi)           0.0007861417
        * hy (semi-pair)          -0.0000379067

 CPU time for F12 semi-internal treatment                   0.01 seconds
 Number of N-2 electron functions:      36
 Number of N-1 electron functions:     210

 Number of internal configurations:                   56
 Number of singly external configurations:          2251
 Number of doubly external configurations:          8306
 Total number of contracted configurations:        10613
 Total number of uncontracted configurations:      47784

 Diagonal Coupling coefficients finished.               Storage:   15365 words, CPU-Time:      0.00 seconds.
 Energy denominators for pairs finished in 0 passes.    Storage:    6852 words, CPU-time:      0.00 seconds.

  ITER. STATE  ROOT     SQ.NORM     CORR.ENERGY   TOTAL ENERGY   ENERGY CHANGE       DEN1      VAR(S)    VAR(P)      TIME
    1     1     1     1.01170954     0.00000000   -38.95367760     0.00000000    -0.08210884  0.12D-01  0.15D-01     3.26
    2     1     1     1.02635912    -0.08237183   -39.03604943    -0.08237183    -0.00076874  0.12D-03  0.25D-03     3.26
    3     1     1     1.02747281    -0.08345438   -39.03713197    -0.00108255    -0.00088869  0.17D-04  0.34D-05     3.26
    4     1     1     1.02762242    -0.08350308   -39.03718068    -0.00004870    -0.00001328  0.57D-06  0.61D-06     3.27
    5     1     1     1.02769123    -0.08350600   -39.03718360    -0.00000292    -0.00003868  0.72D-07  0.23D-07     3.27
    6     1     1     1.02770095    -0.08350622   -39.03718382    -0.00000022    -0.00000183  0.48D-08  0.33D-08     3.27
    7     1     1     1.02770531    -0.08350624   -39.03718383    -0.00000002    -0.00000220  0.57D-09  0.24D-09     3.28
    8     1     1     1.02770612    -0.08350624   -39.03718384     0.00000000    -0.00000020  0.57D-10  0.31D-10     3.28
    9     1     1     1.02770646    -0.08350624   -39.03718384     0.00000000    -0.00000015  0.67D-11  0.33D-11     3.28
   10     1     1     1.02770653    -0.08350624   -39.03718384     0.00000000    -0.00000002  0.82D-12  0.40D-12     3.28

 Energy contributions for state 1.1:
 ===================================

            Energy contr.      SQ.Norm of FOWF
 Space I      0.00000000          0.00000000
 Space S     -0.03184403          0.01270610
 Space P     -0.05166221          0.01500043


 =====================================
 Analysis of CPU times by interactions
 =====================================

       I      S      P
 I   0.0%
 S   0.3%   0.0%
 P   0.0%   0.3%   0.0%

 F12 init:        89.6%
 Other:            9.9%

 Total CPU:        3.5 seconds
 =====================================



 Reference coefficients greater than 0.0500000
 =============================================
 220020           0.9673043
 200220          -0.2044266
 220002          -0.0713831
 /2\0/\          -0.0621372
 /2/0\\          -0.0603453
 022020          -0.0592435



 RESULTS FOR STATE 1.1
 =====================

 Coefficient of reference function:   C(0) = 1.00000000 (fixed)   1.00000000 (relaxed)

 Energy contributions of configuration classes

 CLASS          SQ.NORM        ECORR1        ECORR2
 +++++++++++++++++++++++++++++++++++++++++++++++++++
 Internals    0.00000000    0.00000000    0.08340955
 Singles      0.01270610   -0.03278242   -0.06462645
 Pairs        0.01500043   -0.07262849   -0.12429070
 Total        1.02770653   -0.10541091   -0.10550759
 +++++++++++++++++++++++++++++++++++++++++++++++++++


 Reference energy                     -38.95367760
 Nuclear energy                         6.01469964
 Kinetic energy                        39.02374757
 One electron energy                  -63.47775085
 Two electron energy                   18.42586737
 Virial quotient                       -1.00034431
 Correlation energy                    -0.08350624
 !RSPT2 STATE 1.1 Energy              -39.059185191638

 !RSPT2 STATE 1.1 Dipole moment         0.00000000     0.00000000     0.64836408
 Dipole moment /Debye                   0.00000000     0.00000000     1.64786918


 **********************************************************************************************************************************
 DATASETS  * FILE   NREC   LENGTH (MB)   RECORD NAMES
              1      19        7.79       500      610      700      900      950      970     1000      129      960     1100   
                                          VAR    BASINP    GEOM    SYMINP    ZMAT    AOBASIS   BASIS     P2S    ABASIS      S 
                                         1400     1410     1200     1210     1080     1600     1650     1700     1380   
                                           T        V       H0       H01     AOSYM     SMH    MOLCAS    OPER     JKOP   

              2       5        0.39       700     1000      520     2100     2140   
                                         GEOM     BASIS   MCVARS     RHF     MCSCF   

 PROGRAMS   *        TOTAL   RS2-F12     MULTI        HF       INT
 CPU TIMES  *         4.18      3.30      0.24      0.03      0.08
 REAL TIME  *         4.63 SEC
 DISK USED  *        38.04 MB      
 SF USED    *        93.72 MB      
 GA USED    *         2.40 MB       (max)       0.00 MB       (current)
 **********************************************************************************************************************************
 SETTING ENEW(1)        =        -0.10550759  HARTREE                         

1PROGRAM * MRCI-F12     (Explicitly correlated MRCI)                      Authors: T. Shiozaki, H.-J. Werner,  2010
   using * CI           (Multireference internally contracted CI)         Authors: H.-J. Werner, P.J. Knowles, 1987

 Convergence thresholds:  THRVAR = 1.00D-08  THRDEN = 1.00D-09

 Number of optimized states:  1  Roots:   1
 Number of reference states:  1  Roots:   1

 Reference symmetry:                   1   Singlet 
 Number of electrons:                  8
 Maximum number of shells:             4
 Maximum number of spin couplings:     5

 Reference space:       50 conf       56 CSFs
 N elec internal:      141 conf      175 CSFs
 N-1 el internal:      126 conf      210 CSFs
 N-2 el internal:       90 conf      210 CSFs

 Number of electrons in valence space:                      6
 Maximum number of open shell orbitals in reference space:  4
 Maximum number of open shell orbitals in internal spaces:  6


 Number of core orbitals:           1 (   1   0   0   0 )
 Number of active  orbitals:        6 (   3   1   2   0 )
 Number of external orbitals:      41 (  17   8  12   4 )

 Molecular orbitals read from record     2140.2  Type=MCSCF/NATURAL (state 1.1)
 Geminal basis:    OPTFULL  GEM_TYPE=SLATER  BETA=1.0  NGEM=6

 Optimizing Gaussian exponents for each gem_beta

 Geminal optimization for beta= 1.0000
 Weight function:   m=0, omega= 1.4646

 Augmented Hessian optimization of geminal fit. Trust ratio= 0.40000
 Convergence reached after   2 iterations. Final gradient= 8.77D-16, Step= 4.33D-06, Delta= 1.28D-09

 Alpha:                 0.19532     0.81920     2.85917     9.50073    35.69989   197.79328
 Coeff:                 0.27070     0.30552     0.18297     0.10986     0.06810     0.04224

 Basis F12-ABS           EwMin=  2.68E-05  EwMax=  1.72E+02  EwRatio=  1.56E-07
 Basis F12-CABS          EwMin=  5.17E-07  EwMax=  1.00E+00  EwRatio=  2.68E-05

 Symmetry-adapted CABS vectors are used: 73 40 54 29

 Coulomb and exchange operators available. No transformation done.

 Number of p-space configurations:   2

 Reference wavefunction optimized for reference space (refopt=1)

 State     Reference Energy 
   1         -38.95367760

 Weight factors for SA-density in H0:    1.000000

 FIMAX=  0.15D+00  FXMAX=  0.35D-07  DIAG=  F  F  NOREF=1  NOINT=0  IHPPD=0

 Nuclear energy:                       6.01469964
 Core energy:                        -34.26186881
 Zeroth-order valence energy:         -3.50357552
 Zeroth-order total energy:          -31.75074469
 First-order energy:                  -7.20293291
 CPU time for CABS construction                             0.00 seconds

 AO(A)-basis ORBITAL           loaded. Number of functions:      48
 RI(R)-basis AUG-CC-PVTZ/JKFIT loaded. Number of functions:     196
 DF-basis AUG-CC-PVTZ/JKFIT    loaded. Number of functions:     196

 Screening thresholds:   THRAO=  1.00D-10  THRMO=  1.00D-09  THRPROD=  1.00D-09
                         THRSW=  1.00D-05  THROV=  1.00D-12  THRF12=   1.00D-08

 CPU time for Fock matrix formation                         1.02 seconds
 CPU time for orbital space definition                      0.04 seconds

 AO(A)-basis ORBITAL           loaded. Number of functions:      48
 RI(R)-basis AUG-CC-PVTZ/JKFIT loaded. Number of functions:     196
 DF-basis AUG-CC-PVTZ/MP2FIT   loaded. Number of functions:     198

 Screening thresholds:   THRAO=  1.00D-10  THRMO=  1.00D-09  THRPROD=  1.00D-09
                         THRSW=  1.00D-05  THROV=  1.00D-12  THRF12=   1.00D-08

 CPU time for F12 integral evaluation                       0.99 seconds

 CPU time for 2-ext Coulomb integrals J_XX        0.32 sec, Elapsed time=      0.33 sec
 CPU time for 2-ext Coulomb integrals J_XX(AO)    0.14 sec, Elapsed time=      0.14 sec
 CPU time for 2-ext Coulomb integrals J_XX(AO)    0.03 sec, Elapsed time=      0.04 sec
 CPU time for 2-ext Coulomb integrals J_XX(AO)    0.13 sec, Elapsed time=      0.13 sec

 CPU time for 2-ext Coulomb integrals J_Xo        0.12 sec, Elapsed time=      0.12 sec
 CPU time for 2-ext Coulomb integrals J_Xo(AO)    0.03 sec, Elapsed time=      0.03 sec

 CPU time for F12 integral evaluation (CABS singles)        0.89 seconds
 CPU time for F12 integral contraction                      0.09 seconds
   1 1        0.0136714945

  Sum of B, X, and V contributions
  ================================
     1        0.0204633760

 CPU time for 2RDM and 3RDM contraction                     0.01 seconds
 CPU time for K(F) computation                              0.01 seconds

  Semi-internal contributions
  ================================

 CPU time for F12 semi-internal treatment                   0.01 seconds
 CPU time for C matrix preparation                          0.00 seconds
 Number of N-2 electron functions:      36
 Number of N-1 electron functions:     210

 Number of internal configurations:                   56
 Number of singly external configurations:          2251
 Number of doubly external configurations:          8306
 Total number of contracted configurations:        10613
 Total number of uncontracted configurations:      47784

 Diagonal Coupling coefficients finished.               Storage:   17903 words, CPU-Time:      0.00 seconds.
 Energy denominators for pairs finished in 1 passes.    Storage:   13412 words, CPU-time:      0.00 seconds.

  ITER. STATE  ROOT     SQ.NORM     CORR.ENERGY   TOTAL ENERGY   ENERGY CHANGE       DEN1      VAR(S)    VAR(P)      TIME
    1     1     1     1.00000000     0.00000000   -38.95367760     0.00000000    -0.07819679  0.16D-01  0.11D-01     3.21
ch2_rs2_f12.test: ERRORS DETECTED: non-zero return code ... inspect output
