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 --invoking executable--

/Users/cheng/work/cfour/aces2/bin/xjoda

   *************************************************************************
         <<<     CCCCCC     CCCCCC   |||     CCCCCC     CCCCCC   >>>
       <<<      CCC        CCC       |||    CCC        CCC         >>>
      <<<      CCC        CCC        |||   CCC        CCC            >>>
    <<<        CCC        CCC        |||   CCC        CCC              >>>
      <<<      CCC        CCC        |||   CCC        CCC            >>>
       <<<      CCC        CCC       |||    CCC        CCC         >>>
         <<<     CCCCCC     CCCCCC   |||     CCCCCC     CCCCCC   >>>
   *************************************************************************

     ****************************************************************
     * CFOUR Coupled-Cluster techniques for Computational Chemistry *
     ****************************************************************


   Department of Chemistry                Institut fuer Physikalische Chemie
   University of Texas at Austin          Universitaet Mainz
   Austin, TX  78712, USA                 D-55099 Mainz, Germany

                       Version 1.2

                     Lan-Chengs-MacBook-Pro-4.local                    
                     Wed  9 May 2012 22:36:18 CDT                      
                     integer*4 version is running

    -------------------------------------------------------------------
                    Input from ZMAT file
    -------------------------------------------------------------------

 ccsdt eom                                                                      
 H                                                                              
 CL 1 R1*                                                                       

 R1=1.2745244                                                                   

 *CFOUR(BASIS=PVDZ,CALC=CCSD(T)                                                 
 SYM=ON                                                                         
 FROZEN_CORE=ON                                                                 
 SCF_CONV=11                                                                    
 CC_CONV=11                                                                     
 CONV=1                                                                         
 LINEQ_CONV=11                                                                  
 FCGRADNEW=NEW                                                                  
 CONTRACTION=UNCONTRACTED)                                                      


    -------------------------------------------------------------------
                    CFOUR Control Parameters 
    -------------------------------------------------------------------
        External           Internal           Value            Units
          Name               Name
    -------------------------------------------------------------------
       PRINT                IPRNT               0               ***   
       CALCLEVEL            ICLLVL           CCSD(T)    [ 22]   ***   
       DERIV_LEV            IDRLVL            FIRST     [  1]   ***   
       CC_CONV              ICCCNV          10D- 11             ***   
       SCF_CONV             ISCFCV          10D- 11             ***   
       XFORM_TOL            IXFTOL          10D- 11             ***   
       CC_MAXCYC            ICCCYC             50              cycles 
       LINDEP_TOL           ILINDP              8               ***   
       RDO                  IRDOFM              ON      [  1]   ***   

       SCF_EXTRAPO          IRPP                ON      [  1]   ***   
       REFERENCE            IREFNC             RHF      [  0]   ***   
       CC_EXPORDER          ICCEOR              5               ***   
       TAMP_SUM             IEVERY              5               ***   
       NTOP_TAMP            ITOPT2             15               ***   
       CCORBOPT             ICCORB             OFF      [  0] x 0.01  
       SCF_MAXCYC           ISCFCY            150              cycles 
       OCCUPATION           IOCCU   ESTIMATED BY SCF 
       PROPS                IPROPS             OFF      [  0]   ***   
       RELAX_DENS           IRDENS              ON      [  1]   ***   

       SCF_EXPORDE          IRPPOR              6               ***   
       CC_EXTRAPOL          ICCEXT             DIIS     [  1]   ***   
       BRUECKNER            IBRKNR             OFF      [  0]   ***   
       XFIELD               IXEFLD              0             x 10-6  
       YFIELD               IYEFLD              0             x 10-6  
       ZFIELD               IZEFLD              0             x 10-6  
       SAVE_INTS            ISVINT             OFF      [  0]   ***   
       DROPMO               IDRPMO      NONE         
       CHARGE               ICHRGE              0               ***   
       MULTIPLICTY          IMULTP              1               ***   

       CPHF_CONVER          ICPHFT          10D- 16             ***   
       CPHF_MAXCYC          ICPHFC             64              cycles 
       INCORE               INCORE             OFF      [  0]   ***   
       MEMORY_SIZE          IMEMSZ         100000000           words  
       FILE_RECSIZ          IFLREC              4096           words  
       NON-HF               INONHF             OFF      [  0]   ***   
       ORBITALS             IORBTP           STANDARD   [  0]   ***   

       SCF_EXPSTAR          IRPPLS              8               ***   
       LOCK_ORBOCC          ILOCOC             OFF      [  0]   ***   
       HBAR                 IHBAR              OFF      [  0]   ***   
       CACHE_RECS           ICHREC             10               ***   
       GUESS                IGUESS            MOREAD    [  0]   ***   
       JODA_PRINT           IJPRNT              0               ***   
       GEO_METHOD           INR                NR       [  0]   ***   
       GEO_CONV             ICONTL              1              H/bohr 
       EIGENVECTOR          IVEC                1               ***   

       NEGEVAL              IDIE             ABORT      [  0]   ***   
       CURVILINEAR          ICURVY            OFF       [  0]   ***   
       SCALE_ON             ISTCRT              0               ***   
       GEO_MAXSTEP          IMXSTP            300            millibohr
       VIBRATION            IVIB              NO        [  0]   ***   
       EVAL_HESS            IRECAL              0            # of cyc.
       INTEGRALS            INTTYP             VMOL     [  1]   ***   
       FD_STEPSIZE          IDISFD              0            10-4 bohr
       POINTS               IGRDFD              0               ***   
       CONTRACTION          ICNTYP         UNCONTRACTED [  2]   ***   

       SYMMETRY             ISYM             ON         [  0]   ***   
       BASIS                IBASIS         PVDZ         [ 13]   ***   
       SPHERICAL            IDFGHI             ON       [  1]   ***   
       RESET_FLAGS          IRESET             OFF      [  0]   ***   
       PERT_ORB             IPTORB         CANONICAL    [  1]   ***   
       GENBAS_1             IGNBS1              0               ***   
       GENBAS_2             IGNBS2              0               ***   
       GENBAS_3             IGNBS3              0               ***   
       COORDINATES          ICOORD         INTERNAL     [  0]   ***   
       SYM_CHECK            ISYMCK         OVERRIDE     [  1]   ***   

       SCF_PRINT            ISCFPR              0               ***   
       ECP                  IECP           OFF          [  0]   ***   
       RESTART_CC           ICCRES         OFF          [  0]   ***   
       TRANS_INV            ITRAIN         USE          [  0]   ***   
       HFSTABILITY          ISTABL         OFF          [  0]   ***   
       ROT_EVEC             ROTVEC              0               ***   
       BRUCK_CONV           IBRTOL          10D-  4             ***   
       UNITS                IUNITS         ANGSTROM     [  0]   ***   
       FD_USEGROUP          IFDGRP         FULL         [  0]   ***   

       FD_PROJECT           IFDPRJ         ON           [  0]   ***   
       FD_CALTYPE           IFDCAL         GRADONLY     [  0]   ***   
       VTRAN                IVTRAN         FULL/PARTIAL [  0]   ***   
       HF2_FILE             IHF2Fl         USE          [  1]   ***   
       SUBGROUP             ISUBGP         DEFAULT      [  0]   ***   
       SUBGRPAXIS           ISBXYZ         X            [  0]   ***   
       EXCITE               IEXCIT         NONE         [  0]   ***   
       LINEQ_CONV           IZTACN          10D- 11           cycles  

       TREAT_PERT           ITREAT         SIMULTANEOUS [  0]   ***   
       ESTATE_PROP          IEXPRP         OFF          [  0]   ***   
       GEO_MAXCYC           IOPTCY             50               ***   
       ABCDTYPE             IABCDT         STANDARD     [  0]   ***   
       AO_LADDERS           IAOLAD         SINGLEPASS   [  1]   ***   
       FOCK                 IFOCK          AO           [  1]   ***   
       ESTATE_MAXC          IEXMXC             20               ***   
       ESTATE_CONV          IEXTOL          10D-  5             ***   
       DIRECT               IDIRCT         OFF          [  0]   ***   

       GAMMA_ABCD           IGABCD         STORE        [  0]   ***   
       LINEQ_TYPE           ILTYPE         DIIS         [  1]   ***   
       LINEQ_MAXCY          ILMAXC             50               ***   
       TRANGRAD             IRESRM         OFF          [  0]   ***   
       PSI                  IPSI           OFF          [  0]   ***   
       GAMMA_ABCI           IGABCI         STORE        [  0]   ***   
       ESTATE_DIAG          IEXDIG         ITERATIVE    [  0]   ***   
       FC_FIELD             IFINFC              0             x 10-6  
       SD_FIELD             IFINSD              0             x 10-6  
       DIFF_TYPE            IDIFTY         RELAXED      [  0]   ***   

       LINEQ_EXPOR          ILMAXD              5               ***   
       FINITE_PERT          IFIPER              0             x 10-6  
       ANHARMONIC           IANHAR         OFF          [  0]   ***   
       CC_PROGRAM           ICCPRO         VCC          [  0]   ***   
       OPEN-SHELL           IOPEN          SPIN-ORBITAL [  0]   ***   
       UIJ_THRESHO          IUIJTH              1               ***   
       SCF_DAMPING          IDAMP               0             x 10-3  
       PROP_INTEGR          IINTYP         INTERNAL     [  0]   ***   
       ANH_SYMMETR          IANHSM         ABELIAN      [  0]   ***   
       ANH_ALGORIT          IANALG         STANDARD     [  0]   ***   

       EOM_NONIT            EOMNON         OFF          [  0]   ***   
       VIB_ALGORIT          IGEALG         STANDARD     [  0]   ***   
       ANH_DERIVAT          IANDER         SECOND       [  1]   ***   
       SPINROTATIO          ISRCON         OFF          [  0]   ***   
       CIS_CONV             ICISTL              5               ***   
       ANH_STEPSIZ          ICUBST             50000          x 10-6  
       SPIN_FLIP            ISPFLP         OFF          [  0]   ***   
       GRID                 IGRID          OFF          [  0]   ***   

       DBOC                 IDBOC          OFF          [  0]   ***   
       EOMFOLLOW            IEOMSR         ENERGY       [  0]   ***   
       T3_EXTRAPOL          IT3EXT         OFF          [  0]   ***   
       ESTATE_LOCK          IESLOC         OFF          [  0]   ***   
       UNOS                 IUNOS          OFF          [  0]   ***   
       FREQ_ALGORI          IVIALG         STANDARD     [  0]   ***   
       RELATIVIST           IRELAT         OFF          [  0]   ***   
       FROZEN_CORE          IFROCO         ON           [  1]   ***   
       EXCITATION           IEXCIT              0               ***   
       INPUT_MRCC           IMRCC          ON           [  1]   ***   

       GIAO                 IGIAO          OFF          [  1]   ***   
       EOM_NSING            IEOMSI          10D-  0             ***   
       EOM_NTRIP            IEOMTR          10D-  0             ***   
       EOM_NSTATES          IMRCCD         DAVIDSON     [  0]   ***   
       DIAG_MRCC            IEOMST          10D-  0             ***   
       NEWNORM              INEWNO         OFF          [  0]   ***   
       TESTSUITE            ITESTS         OFF          [  0]   ***   
       BUFFERSIZE           IBUFFS            600               ***   
       SPINORBIT            ISOCAL         OFF          [  0]   ***   
       DCT                  IDCT           OFF          [  0]   ***   

       PARALLEL             IPARAL         ON           [  1]   ***   
       PARA_PRINT           IPPRIN              0               ***   
       COMM_SIZE            IPSIZE            ***               ***   
       PARA_INT             IPINTS         ON           [  1]   ***   
       RAMAN_INT            IRAMIN         OFF          [  0]   ***   
       RAMAN_ORB            IRAMRE         UNRELAXED    [  0]   ***   
       BREIT                IBREIT         OFF          [  0]   ***   
       MEM_UNIT             IMEMU          INTEGERWORDS [  0]   ***   
       SPIN_ORBIT           ISPORB         OFF          [  0]   ***   
       GENBAS_4             IGNBS4              0               ***   

       SPIN_SCAL            ISCSMP         OFF          [  0]   ***   
       NACOUPLING           IVCOUP         OFF          [  0]   ***   
       GRID_ALGO            IGALGO         SERIAL       [  0]   ***   
       VIBPHASE             ISETPH         STANDARD     [  0]   ***   
       MRCC                 IMRCCC         OFF          [  0]   ***   
       SEQUENCE             ISEQUE         OFF          [  0]   ***   
       HESS_TYPE            IHESTP         SCF          [  0]   ***   
       CONTINUUM            ICONTU         NONE         [  0]   ***   
       SCF_NOSTOP           ISCFST         OFF          [  0]   ***   
       CONSTANT             ICONST         OLD          [  1]   ***   

       EOM_MRCC             IMRCCE         OLD          [  0]   ***   
       EOM_ORDER            IEXORD         ENERGY       [  0]   ***   
       TRIP_ALGORI          ITRALG         NORMAL       [  0]   ***   
       QRHFGUES             IQGUES         OFF          [  0]   ***   
       ZSCALE_EXP           IZEXPS         OFF          [  0]   ***   
       BOX_POTENT           IPIAB          OFF          [  0]   ***   
       KEYWORD_OUT          IDMPKW         NO           [  0]   ***   
       AV_SCF               IAVSCF         OFF          [  0]   ***   
       EOMIP                IEOMIP         OFF          [  0]   ***   

       NUC_MODEL            INUCMO         POINT        [  0]   ***   
       THERMOCH             ITHERM         OFF          [  0]   ***   
       FROZEN_VIRT          IFROVI         OFF          [  0]   ***   
       UPDATE_HESS          IHUPDT         ON           [  1]   ***   
       EL_ANHARM            IELANH         OFF          [  0]   ***   
       CUBIC                ICUBIC         OFF          [  0]   ***   
       QUARTIC              IQUART         OFF          [  0]   ***   
       SOPERT               IPERSO         OFF          [  0]   ***   
       FCGRADNEW            IFCGNW         NEW          [  2]   ***   
       GIMIC                IGIMIC         OFF          [  0]   ***   
    -------------------------------------------------------------------
   2 entries found in Z-matrix 
   Job Title : ccsdt eom                                                                       
   There are  1 unique internal coordinates.
   Of these,  1 will be optimized.
   User supplied Z-matrix: 

       SYMBOL    BOND      LENGTH    ANGLE     ANGLE     DIHED     ANGLE
                  TO      (ANGST)    WRT      (DEG)      WRT      (DEG)

        H    
        CL         1         R1   
                  *Initial values for internal coordinates* 
                      Name             Value
                        R1              1.2745244000

  1  H          1     1.00783
  2  CL        17    34.96885
  before filtration 
   5.682503272959456   0.000000000000000   0.000000000000000
   0.000000000000000   5.682503272959456   0.000000000000000
   0.000000000000000   0.000000000000000   0.000000000000000
  after filtration 
   5.682503272959456   0.000000000000000   0.000000000000000
   0.000000000000000   5.682503272959456   0.000000000000000
   0.000000000000000   0.000000000000000   0.000000000000000
   0.000000000000000   0.000000000000000   0.000000000000000
   0.000000000000000   5.682503272959456   0.000000000000000
   0.000000000000000   0.000000000000000   5.682503272959456
   Rotational constants (in cm-1): 
         10.5938733527            10.5938733527
   Rotational constants (in MHz): 
     317596.3777087431        317596.3777087431
   The full molecular point group is CXv .
   The largest Abelian subgroup of the full molecular point group is C2v .
   The computational point group is C2v .

   Analysis of internal coordinates specified by Z-matrix 

   *The nuclear repulsion energy is    7.05833 a.u.
   *There is   1 degree of freedom within the tot. symm. molecular subspace.
   *Z-matrix requests optimization of   1 coordinates.
   *The optimization is unconstrained and your Z-matrix is great.

 ----------------------------------------------------------------
 Z-matrix   Atomic            Coordinates (in bohr)
  Symbol    Number           X              Y              Z
 ----------------------------------------------------------------
     H         1        -0.00000000     0.00000000     2.34103248
     CL       17         0.00000000     0.00000000    -0.06747008
 ----------------------------------------------------------------
   Interatomic distance matrix (Angstroms) 

                 H             CL   
                [ 1]        [ 2]
  H    [ 1]     0.00000
  CL   [ 2]     1.27452     0.00000
   Rotational constants (in cm-1): 
         10.5938733527             0.0000000000
   Rotational constants (in MHz): 
     317596.3777087431             0.0000000000
  There are   5 frozen-core orbitals.
  Uncontracted basis PVDZ       is used.
  Uncontracted basis PVDZ       is used.
  Uncontracted basis PVDZ       is used.
  Uncontracted basis PVDZ       is used.
  There are   48 basis functions.
                0.24 seconds walltime passed
 --executable xjoda finished with status  0
 --invoking executable--

/Users/cheng/work/cfour/aces2/bin/xvmol

 Serial version of molecule started

    -------------------------------------------------------------------
                    Input from MOL file
    -------------------------------------------------------------------
 INTGRL        1    0    1    0    0    0    0    0    0                        
          *** CFOUR Program System (Release V0.1) ***                           
 ccsdt eom                                                                      
     2    2 X  Y       0.10E-08              0    0                             
    9999.00      3.00                                                           
           1.00000000    1    2    1    1                                       
 H #1  -0.000000000000000   0.000000000000000   2.341032484075851               
     4    4                                                                     
  13.01 1. 0. 0. 0.                                                             
  1.962 0. 1. 0. 0.                                                             
  0.4446 0. 0. 1. 0.                                                            
  0.122 0. 0. 0. 1.                                                             
     1    1                                                                     
  0.727 1.                                                                      
          17.00000000    1    3    2    2    1                                  
 CL#2   0.000000000000000   0.000000000000000  -0.067470075842180               
     6    6                                                                     
  127900. 1. 0. 0. 0. 0. 0.                                                     
  19170. 0. 1. 0. 0. 0. 0.                                                      
  4363. 0. 0. 1. 0. 0. 0.                                                       
  1236. 0. 0. 0. 1. 0. 0.                                                       
  403.6 0. 0. 0. 0. 1. 0.                                                       
  145.7 0. 0. 0. 0. 0. 1.                                                       
     6    6                                                                     
  56.81 1. 0. 0. 0. 0. 0.                                                       
  23.23 0. 1. 0. 0. 0. 0.                                                       
  6.644 0. 0. 1. 0. 0. 0.                                                       
  2.575 0. 0. 0. 1. 0. 0.                                                       
  0.5371 0. 0. 0. 0. 1. 0.                                                      
  0.1938 0. 0. 0. 0. 0. 1.                                                      
     5    5                                                                     
  417.6 1. 0. 0. 0. 0.                                                          
  98.33 0. 1. 0. 0. 0.                                                          
  31.04 0. 0. 1. 0. 0.                                                          
  11.19 0. 0. 0. 1. 0.                                                          
  4.249 0. 0. 0. 0. 1.                                                          
     3    3                                                                     
  1.624 1. 0. 0.                                                                
  0.5322 0. 1. 0.                                                               
  0.162 0. 0. 1.                                                                
     1    1                                                                     
  0.6 1.                                                                        
 FINISH                                                                         

    -------------------------------------------------------------------

 One- and two-electron integrals over symmetry-adapted AOs are calculated.

  Spherical harmonics are used.

  Integrals less than  0.10E-13 are neglected.

  Nuclear repulsion energy :    7.0583275612 a.u.
  required memory for a1 array  10084216  words 
  required memory for a2 array  2206402  words 
 basis number:   1     7
 basis number:  17    42
  @GETMEM-I,  Allocated      54 MB of main memory.
  @MOLECU-I, One electron integrals required         0.00697 seconds.
  @TWOEL-I,      45895 integrals of symmetry type  I I I I
  @TWOEL-I,      56120 integrals of symmetry type  I J I J
  @TWOEL-I,      32378 integrals of symmetry type  I I J J
  @TWOEL-I,       5662 integrals of symmetry type  I J K L
  @TWOEL-I, Total number of 2-e integrals     140055.
  @MOLECU-I, Two electron integrals required         0.06935 seconds.
  @CHECKOUT-I, Total execution time :       0.0798 seconds.
                0.20 seconds walltime passed
 --executable xvmol finished with status  0
 --invoking executable--

/Users/cheng/work/cfour/aces2/bin/xvmol2ja

  @GETMEM-I,  Allocated     381 MB of main memory.
  @CHECKOUT-I, Total execution time :       0.0035 seconds.
                0.01 seconds walltime passed
 --executable xvmol2ja finished with status  0
 --invoking executable--

/Users/cheng/work/cfour/aces2/bin/xvscf

  There are   48 functions in the AO basis.

  There are 4 irreducible representations.

       Irrep        # of functions
         1                 27
         2                 10
         3                 10
         4                  1


  Parameters for SCF calculation: 
        SCF reference function:  RHF  
  Maximum number of iterations:  150
     Full symmetry point group: CXv 
     Computational point group: C2v 
        Initial density matrix: MOREAD                 
     SCF convergence tolerance: 10**(-11)
  DIIS convergence acceleration:  ON
          Latest start for DIIS:   8
                     DIIS order:   6

  Memory information:     159836 words required.
  Fock matrices are constructed from AO integral file.
  @GETMEM-I,  Allocated       0 MB of main memory.
  Initialization and symmetry analysis required      0.001 seconds.

  @INITGES-I, Occupancies from core Hamiltonian:

          Alpha population by irrep:   5    2    2    0
           Beta population by irrep:   5    2    2    0


 total no. of electrons in initial guess : 0.
  --------------------------------------------------------------------
  Iteration         Total Energy            Largest Density Difference
  --------------------------------------------------------------------
       0             7.058327561245592              0.0000000000D+00
   current occupation vector 
     5  2  2  0
     5  2  2  0
       1          -400.511329724499433              0.6378355424D+01
   current occupation vector 
     5  2  2  0
     5  2  2  0
       2          -438.980607088481179              0.9005662777D+01
   current occupation vector 
     5  2  2  0
     5  2  2  0
       3          -454.339010607229397              0.9009217837D+01
   current occupation vector 
     5  2  2  0
     5  2  2  0
       4          -458.651262809998457              0.2781335407D+01
   current occupation vector 
     5  2  2  0
     5  2  2  0
       5          -459.841707088903547              0.2356198529D+01
   current occupation vector 
     5  2  2  0
     5  2  2  0
       6          -460.059504335739121              0.5101589425D+00
   current occupation vector 
     5  2  2  0
     5  2  2  0
       7          -460.086545114770445              0.2079392766D+00
   current occupation vector 
     5  2  2  0
     5  2  2  0
       8          -460.089949013662078              0.4293729431D-01
   current occupation vector 
     5  2  2  0
     5  2  2  0
       9          -460.089955874389659              0.2854317058D-02
   current occupation vector 
     5  2  2  0
     5  2  2  0
      10          -460.089955933173030              0.1753416853D-03
   current occupation vector 
     5  2  2  0
     5  2  2  0
      11          -460.089955936539582              0.3194976868D-04
   current occupation vector 
     5  2  2  0
     5  2  2  0
      12          -460.089955936897184              0.1523611721D-04
   current occupation vector 
     5  2  2  0
     5  2  2  0
      13          -460.089955936912645              0.3098512380D-05
   current occupation vector 
     5  2  2  0
     5  2  2  0
      14          -460.089955936912190              0.4943348287D-06
   current occupation vector 
     5  2  2  0
     5  2  2  0
      15          -460.089955936911451              0.6006847714D-07
   current occupation vector 
     5  2  2  0
     5  2  2  0
      16          -460.089955936912133              0.1351964297D-07
   current occupation vector 
     5  2  2  0
     5  2  2  0
      17          -460.089955936912020              0.2287176643D-08
   current occupation vector 
     5  2  2  0
     5  2  2  0
      18          -460.089955936911906              0.2191588855D-09
   current occupation vector 
     5  2  2  0
     5  2  2  0
      19          -460.089955936912247              0.5036415729D-10
   current occupation vector 
     5  2  2  0
     5  2  2  0
      20          -460.089955936911906              0.1037514519D-10
   current occupation vector 
     5  2  2  0
     5  2  2  0
      21          -460.089955936912133              0.7284745029D-10
   current occupation vector 
     5  2  2  0
     5  2  2  0
      22          -460.089955936911963              0.5831679584D-10
   current occupation vector 
     5  2  2  0
     5  2  2  0
      23          -460.089955936912588              0.1067105848D-09
   current occupation vector 
     5  2  2  0
     5  2  2  0
      24          -460.089955936911451              0.1119571658D-09
   current occupation vector 
     5  2  2  0
     5  2  2  0
      25          -460.089955936912190              0.1519598336D-10
   current occupation vector 
     5  2  2  0
     5  2  2  0
      26          -460.089955936911167              0.4633948780D-10
   current occupation vector 
     5  2  2  0
     5  2  2  0
      27          -460.089955936911849              0.3478722865D-10
   current occupation vector 
     5  2  2  0
     5  2  2  0
      28          -460.089955936912986              0.1401206928D-10
   current occupation vector 
     5  2  2  0
     5  2  2  0
      29          -460.089955936911451              0.1281955098D-10
   current occupation vector 
     5  2  2  0
     5  2  2  0
      30          -460.089955936911394              0.5963410321D-10
   current occupation vector 
     5  2  2  0
     5  2  2  0
      31          -460.089955936912929              0.1050334264D-09
   current occupation vector 
     5  2  2  0
     5  2  2  0
      32          -460.089955936912418              0.9754363983D-10
   current occupation vector 
     5  2  2  0
     5  2  2  0
      33          -460.089955936912020              0.8567235810D-10
   current occupation vector 
     5  2  2  0
     5  2  2  0
      34          -460.089955936911622              0.1816691242D-10
   current occupation vector 
     5  2  2  0
     5  2  2  0
      35          -460.089955936911906              0.7067138541D-10
   current occupation vector 
     5  2  2  0
     5  2  2  0
      36          -460.089955936912077              0.8663941786D-10
   current occupation vector 
     5  2  2  0
     5  2  2  0
      37          -460.089955936911963              0.1112440695D-09
   current occupation vector 
     5  2  2  0
     5  2  2  0
      38          -460.089955936911736              0.2708017144D-10
   current occupation vector 
     5  2  2  0
     5  2  2  0
      39          -460.089955936911736              0.1739042244D-10
   current occupation vector 
     5  2  2  0
     5  2  2  0
      40          -460.089955936911224              0.3857361652D-10
   current occupation vector 
     5  2  2  0
     5  2  2  0
      41          -460.089955936912020              0.1126314320D-10
   current occupation vector 
     5  2  2  0
     5  2  2  0
      42          -460.089955936912247              0.1841515829D-10
   current occupation vector 
     5  2  2  0
     5  2  2  0
      43          -460.089955936912020              0.2426400747D-10
   current occupation vector 
     5  2  2  0
     5  2  2  0
      44          -460.089955936913100              0.8806494423D-10
   current occupation vector 
     5  2  2  0
     5  2  2  0
      45          -460.089955936911792              0.7207182073D-10
   current occupation vector 
     5  2  2  0
     5  2  2  0
      46          -460.089955936913043              0.1178696030D-09
   current occupation vector 
     5  2  2  0
     5  2  2  0
      47          -460.089955936911451              0.6562053678D-10
   current occupation vector 
     5  2  2  0
     5  2  2  0
      48          -460.089955936911338              0.3098341028D-10
   current occupation vector 
     5  2  2  0
     5  2  2  0
      49          -460.089955936911508              0.4271563658D-10
   current occupation vector 
     5  2  2  0
     5  2  2  0
      50          -460.089955936911622              0.8135089824D-10
   current occupation vector 
     5  2  2  0
     5  2  2  0
      51          -460.089955936913157              0.1573857711D-10
   current occupation vector 
     5  2  2  0
     5  2  2  0
      52          -460.089955936911736              0.2034539204D-10
   current occupation vector 
     5  2  2  0
     5  2  2  0

  SCF has converged.

 Density matrix saved to file den.dat
 total electron number: 18.000000000000018
     E(SCF)=      -460.089955936912077              0.8347766922D-11

  Eigenvector printing suppressed.

 @PUTMOS-I, Writing converged MOs to NEWMOS. 
 @PUTMOS-I, Symmetry   1 Full   6 Partial   3
 @PUTMOS-I, Symmetry   2 Full   2 Partial   2
 @PUTMOS-I, Symmetry   3 Full   2 Partial   2
 @PUTMOS-I, Symmetry   4 Full   0 Partial   1



  ORBITAL EIGENVALUES (ALPHA)  (1H = 27.2113838 eV)

       MO #        E(hartree)               E(eV)           FULLSYM    COMPSYM
       ----   --------------------   --------------------   -------   ---------
    1     1        -104.8432796257       -2852.9307227998     SG+           (1)
    2     2         -10.5686115764        -287.5865460441     SG+           (1)
    3     3          -8.0360247097        -218.6713527587     SG+           (1)
    4    28          -8.0331258883        -218.5924718168      PI           (2)
    5    38          -8.0331258883        -218.5924718168      PI           (3)
    6     4          -1.1140800954         -30.3156610809     SG+           (1)
    7     5          -0.6209685223         -16.8974128014     SG+           (1)
    8    29          -0.4718298875         -12.8391441665      PI           (2)
    9    39          -0.4718298875         -12.8391441665      PI           (3)
  +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
   10     6           0.1478757964           4.0239050541     SG+           (1)
   11     7           0.4253673024          11.5748329306     SG+        A1 (1)
   12    30           0.7020123972          19.1027287852      PI           (2)
   13    40           0.7020123972          19.1027287852      PI           (3)
   14     8           0.7193644801          19.5749029741     SG+           (1)
   15    41           0.8790483466          23.9201219563      PI           (3)
   16    31           0.8790483466          23.9201219563      PI           (2)
   17     9           0.9439606200          25.6864747405     SG+           (1)
   18    48           0.9807830443          26.6884638612      DE        A2 (4)
   19    10           0.9807830443          26.6884638617      DE        A1 (1)
   20    11           1.2656041541          34.4388404000     SG+           (1)
   21    42           1.7069245308          46.4477785595      PI           (3)
   22    32           1.7069245308          46.4477785595      PI         1 (2)
   23    12           2.4099424646          65.5778693870     SG+           (1)
   24    13           3.3727932895          91.7783727446     SG+           (1)
   25    33           4.0847925959         111.1528591513      PI           (2)
   26    43           4.0847925959         111.1528591513      PI           (3)
   27    14           4.3277554744         117.7642152901     SG+           (1)
   28    15           9.6637132566         262.9630105487     SG+           (1)
   29    44          17.2358425110         469.0111260203      PI           (3)
   30    34          17.2358425110         469.0111260203      PI        B  (2)
   31    16          17.3893785547         473.1890542364     SG+           (1)
   32    17          22.0686011335         600.5171758049     SG+           (1)
   33    18          61.1702748213        1664.5278265108     SG+           (1)
   34    45          63.3419709479        1723.6226833531      PI           (3)
   35    35          63.3419709479        1723.6226833531      PI           (2)
   36    19          63.4733722824        1727.1982955001     SG+           (1)
   37    46         234.2724415453        6374.8773252401      PI           (3)
   38    36         234.2724415453        6374.8773252401      PI           (2)
   39    20         234.3659167062        6377.4209137204     SG+           (1)
   40    21         253.7736940931        6905.5333932809     SG+           (1)
   41    22         867.4897035644       23605.5952832253     SG+           (1)
   42    37        1047.0666571293       28492.1326918299      PI           (2)
   43    47        1047.0666571293       28492.1326918299      PI           (3)
   44    23        1047.1322793056       28493.9183620565     SG+           (1)
   45    24        2889.3753621623       78623.9019786374     SG+           (1)
   46    25       10291.7616309226      280053.0759186626     SG+           (1)
   47    26       42995.4016185091     1169964.3759182463     SG+           (1)
   48    27      253368.7442389844     6894514.1473720223     SG+           (1)


  VSCF finished.

  @CHECKOUT-I, Total execution time :       0.8778 seconds.
                1.01 seconds walltime passed
 --executable xvscf finished with status  0
 --invoking executable--

/Users/cheng/work/cfour/aces2/bin/xvtran

  @GETMEM-I,  Allocated     381 MB of main memory.
  Full RHF integral transformation
  The following   5 MOs will be dropped:
    1  2  3  6  8
  There are  43 active molecular orbitals.
 TRANSFORMING (NP|QR) TYPE OF INTEGRALS

 TRANSFORMING (IA|JB) TYPE OF INTEGRALS

 TRANSFORMING (IJ|AB) TYPE OF INTEGRALS

 TRANSFORMING (FRZ ALL|ALL ALL) TYPE OF INTEGRALS

  Transformation of IIII integrals :
  1 pass through the AO integral file was required.
       45895 AO integrals were read.
      102553 MO integrals were written to HF2.
  Transformation of IIJJ integrals :
  1 pass through the AO integral file was required.
       32378 AO integrals were read.
       36025 MO integrals were written to HF2.
  Transformation of IJIJ integrals :
  1 pass through the AO integral file was required.
       56120 AO integrals were read.
      114578 MO integrals were written to HF2.
  Transformation of IJKL integrals :
  1 pass through the AO integral file was required.
        5662 AO integrals were read.
       10304 MO integrals were written to HF2.
  Summary of active molecular orbitals: 

  Index      Eigenvalue    Symmetry    Index      Eigenvalue    Symmetry

     1        -1.1140801        1        23      2889.3753622        1
     2        -0.6209685        1        24     10291.7616309        1
     3        -0.4718299        2        25     42995.4016185        1
     4        -0.4718299        3        26    253368.7442390        1
     5         0.1478758        1        27         0.7020124        2
     6         0.4253673        1        28         0.8790483        2
     7         0.7193645        1        29         1.7069245        2
     8         0.9439606        1        30         4.0847926        2
     9         0.9807830        1        31        17.2358425        2
    10         1.2656042        1        32        63.3419709        2
    11         2.4099425        1        33       234.2724415        2
    12         3.3727933        1        34      1047.0666571        2
    13         4.3277555        1        35         0.7020124        3
    14         9.6637133        1        36         0.8790483        3
    15        17.3893786        1        37         1.7069245        3
    16        22.0686011        1        38         4.0847926        3
    17        61.1702748        1        39        17.2358425        3
    18        63.4733723        1        40        63.3419709        3
    19       234.3659167        1        41       234.2724415        3
    20       253.7736941        1        42      1047.0666571        3
    21       867.4897036        1        43         0.9807830        4
    22      1047.1322793        1

  @CHECKOUT-I, Total execution time :       0.2380 seconds.
                0.27 seconds walltime passed
 --executable xvtran finished with status  0
 --invoking executable--

/Users/cheng/work/cfour/aces2/bin/xintprc

  @GETMEM-I,  Allocated     381 MB of main memory.
  @GMOIAA-I, Processing MO integrals for spin case AA.
  @GMOIAA-I, Generation of integral list completed.
                      TYPE                NUMBER
                      ----               --------
                      PPPP                 88604
                      PPPH                 34839
                      PPHH                  3530
                      PHPH                  2448
                      PHHH                   474
                      HHHH                    22

                     TOTAL                129917
  eomcc is  F
  eomcc is  F

  @FORMT2-I, Second-order MP correlation energies:
              ----------------------------------------------
              E(SCF)                = -460.089955936912 a.u.
              E2(AA)                =   -0.019098342493 a.u.
              E2(AB)                =   -0.116321424301 a.u.
              E2(TOT)               =   -0.154518109287 a.u.
              Total MP2 energy      = -460.244474046199 a.u.
              ----------------------------------------------
   Largest T2 amplitudes for spin case AB:
       _       _                 _       _                 _       _
   i   j   a   b             i   j   a   b             i   j   a   b

[ 2 2 6 6]-0.03586 [ 2 2 5 5]-0.03342 [ 4 4 35 35]-0.03088 [ 3 3 27 27]-0.03088 [ 4 4 43 43]-0.03066 [ 3 3 43 43]-0.03066 [ 4 4 9 9]-0.03066 [ 3 3 9 9]-0.03066 [ 4 4 36 36]-0.03046 [ 3 3 28 28]-0.03046 [ 2 2 28 28]-0.02543 [ 2 2 36 36]-0.02543 [ 2 2 7 7]-0.02503 [ 4 3 35 27]-0.02273 [ 3 4 27 35]-0.02273


   Norm of T2AB vector (     6966 symmetry allowed elements):  0.1990343459.

  @CHECKOUT-I, Total execution time :       0.1465 seconds.
                0.25 seconds walltime passed
 --executable xintprc finished with status  0
  calling xvcc 
 --invoking executable--

/Users/cheng/work/cfour/aces2/bin/xvcc

  @GETMEM-I,  Allocated     381 MB of main memory.
   CCSD(T) energy will be calculated.
   The total correlation energy is -0.154518109287 a.u.
   The total correlation energy is -0.166764277805 a.u.
  Convergence information after     1 iterations: 
  Largest element of residual vector : -0.62336805E-02.
  Largest element of DIIS residual   : -0.62336805E-02.
   The total correlation energy is -0.169286868862 a.u.
  Convergence information after     2 iterations: 
  Largest element of residual vector : -0.30594344E-02.
  Largest element of DIIS residual   : -0.19816337E-02.
   The total correlation energy is -0.170156363721 a.u.
  Convergence information after     3 iterations: 
  Largest element of residual vector : -0.62415103E-03.
  Largest element of DIIS residual   :  0.24658571E-03.
   The total correlation energy is -0.170277695973 a.u.
  Convergence information after     4 iterations: 
  Largest element of residual vector : -0.16197890E-03.
  Largest element of DIIS residual   : -0.65199127E-04.
   The total correlation energy is -0.170284241913 a.u.
  Convergence information after     5 iterations: 
  Largest element of residual vector :  0.24912073E-04.
  Largest element of DIIS residual   :  0.19196125E-04.
   The total correlation energy is -0.170282759759 a.u.
  Convergence information after     6 iterations: 
  Largest element of residual vector :  0.44052301E-05.
  Largest element of DIIS residual   :  0.18568501E-05.
   The total correlation energy is -0.170282682101 a.u.
  Convergence information after     7 iterations: 
  Largest element of residual vector :  0.21184785E-05.
  Largest element of DIIS residual   :  0.15892225E-05.
   The total correlation energy is -0.170282707067 a.u.
  Convergence information after     8 iterations: 
  Largest element of residual vector :  0.53428628E-06.
  Largest element of DIIS residual   : -0.17013378E-06.
   The total correlation energy is -0.170282713711 a.u.
  Convergence information after     9 iterations: 
  Largest element of residual vector :  0.13435257E-06.
  Largest element of DIIS residual   :  0.24878564E-07.
   The total correlation energy is -0.170282710226 a.u.
  Convergence information after    10 iterations: 
  Largest element of residual vector : -0.18071643E-07.
  Largest element of DIIS residual   : -0.10997660E-07.
   The total correlation energy is -0.170282709680 a.u.
  Convergence information after    11 iterations: 
  Largest element of residual vector : -0.38261505E-08.
  Largest element of DIIS residual   : -0.26093755E-08.
   The total correlation energy is -0.170282709645 a.u.
  Convergence information after    12 iterations: 
  Largest element of residual vector : -0.13690630E-08.
  Largest element of DIIS residual   : -0.54875729E-09.
   The total correlation energy is -0.170282709687 a.u.
  Convergence information after    13 iterations: 
  Largest element of residual vector : -0.34823479E-09.
  Largest element of DIIS residual   : -0.19243005E-09.
   The total correlation energy is -0.170282709700 a.u.
  Convergence information after    14 iterations: 
  Largest element of residual vector : -0.39371764E-10.
  Largest element of DIIS residual   : -0.25425233E-10.
   The total correlation energy is -0.170282709701 a.u.
  Convergence information after    15 iterations: 
  Largest element of residual vector : -0.12785724E-10.
  Largest element of DIIS residual   : -0.62878246E-11.
   The total correlation energy is -0.170282709701 a.u.
  Convergence information after    16 iterations: 
  Largest element of residual vector : -0.17815070E-11.
  Largest element of DIIS residual   : -0.10501681E-11.
  Amplitude equations converged in    16iterations.
   The total correlation energy is -0.170282709701 a.u.
   The CC iterations have converged.

   Largest T1 amplitudes for spin case AA:
   i       a                 i       a                 i       a    

[ 2 10 ] 0.00882 [ 4 35 ] 0.00410 [ 3 27 ] 0.00410 [ 1 8 ]-0.00402 [ 4 36 ] 0.00359 [ 3 28 ] 0.00359 [ 2 8 ] 0.00345 [ 2 5 ] 0.00218 [ 2 12 ]-0.00216 [ 1 6 ] 0.00200 [ 2 7 ]-0.00199 [ 2 13 ] 0.00156 [ 1 11 ]-0.00147 [ 2 6 ]-0.00113 [ 4 38 ] 0.00109


   Norm of T1AA vector (       60 symmetry allowed elements):  0.0139676755.

   Largest T2 amplitudes for spin case AB:
       _       _                 _       _                 _       _
   i   j   a   b             i   j   a   b             i   j   a   b

[ 2 2 5 5]-0.04491 [ 2 2 6 6]-0.04353 [ 4 4 35 35]-0.03538 [ 3 3 27 27]-0.03538 [ 4 4 43 43]-0.03515 [ 3 3 43 43]-0.03515 [ 4 4 9 9]-0.03515 [ 3 3 9 9]-0.03515 [ 4 4 36 36]-0.03499 [ 3 3 28 28]-0.03499 [ 2 2 6 5]-0.02923 [ 2 2 5 6]-0.02923 [ 2 2 7 7]-0.02884 [ 2 2 36 36]-0.02816 [ 2 2 28 28]-0.02816


   Norm of T2AB vector (     6966 symmetry allowed elements):  0.2323294685.

       Summary of iterative solution of CC equations 
      -----------------------------------------------------------
                       Correlation           Total
       Iteration         Energy              Energy
      -----------------------------------------------------------
            0        -0.154518109287    -460.244474046199  DIIS 
            1        -0.166764277805    -460.256720214717  DIIS 
            2        -0.169286868862    -460.259242805774  DIIS 
            3        -0.170156363721    -460.260112300633  DIIS 
            4        -0.170277695973    -460.260233632885  DIIS 
            5        -0.170284241913    -460.260240178825  DIIS 
            6        -0.170282759759    -460.260238696671  DIIS 
            7        -0.170282682101    -460.260238619013  DIIS 
            8        -0.170282707067    -460.260238643979  DIIS 
            9        -0.170282713711    -460.260238650623  DIIS 
           10        -0.170282710226    -460.260238647139  DIIS 
           11        -0.170282709680    -460.260238646592  DIIS 
           12        -0.170282709645    -460.260238646557  DIIS 
           13        -0.170282709687    -460.260238646599  DIIS 
           14        -0.170282709700    -460.260238646613  DIIS 
           15        -0.170282709701    -460.260238646613  DIIS 
           16        -0.170282709701    -460.260238646613  DIIS 
      -----------------------------------------------------------
      A miracle has come to pass. The CC iterations have converged.
        E(CCSD)           =    -460.260238646613
        E(CCSD + T(CCSD)) =    -460.263060207217
        E(CCSD(T))        =    -460.263023324827
  @CHECKOUT-I, Total execution time :       2.8848 seconds.
 --executable xvcc finished with status  0
 --invoking executable--

/Users/cheng/work/cfour/aces2/bin/xlambda

  @GETMEM-I,  Allocated     381 MB of main memory.
  The Lambda equations are solved for CCSD(T).
  Initial lambda amplitudes: 
  Convergence information after     1 iterations: 
  Largest element of residual vector : -0.25679104E-02.
  Largest element of DIIS residual   : -0.25679104E-02.
  Convergence information after     2 iterations: 
  Largest element of residual vector :  0.84863811E-03.
  Largest element of DIIS residual   :  0.72970099E-03.
  Convergence information after     3 iterations: 
  Largest element of residual vector :  0.40005393E-03.
  Largest element of DIIS residual   :  0.13939835E-03.
  Convergence information after     4 iterations: 
  Largest element of residual vector :  0.10567014E-03.
  Largest element of DIIS residual   :  0.34708367E-04.
  Convergence information after     5 iterations: 
  Largest element of residual vector : -0.13861191E-04.
  Largest element of DIIS residual   : -0.75863648E-05.
  Convergence information after     6 iterations: 
  Largest element of residual vector : -0.41259690E-05.
  Largest element of DIIS residual   : -0.16371420E-05.
  Convergence information after     7 iterations: 
  Largest element of residual vector : -0.90211965E-06.
  Largest element of DIIS residual   : -0.41427111E-06.
  Convergence information after     8 iterations: 
  Largest element of residual vector : -0.20068285E-06.
  Largest element of DIIS residual   : -0.93914561E-07.
  Convergence information after     9 iterations: 
  Largest element of residual vector : -0.46534258E-07.
  Largest element of DIIS residual   : -0.27535688E-07.
  Convergence information after    10 iterations: 
  Largest element of residual vector : -0.15390283E-07.
  Largest element of DIIS residual   :  0.13274128E-07.
  Convergence information after    11 iterations: 
  Largest element of residual vector :  0.67472128E-08.
  Largest element of DIIS residual   :  0.47231455E-08.
  Convergence information after    12 iterations: 
  Largest element of residual vector :  0.29016110E-08.
  Largest element of DIIS residual   : -0.11912003E-08.
  Convergence information after    13 iterations: 
  Largest element of residual vector :  0.66563212E-09.
  Largest element of DIIS residual   :  0.22861258E-09.
  Convergence information after    14 iterations: 
  Largest element of residual vector : -0.14715365E-09.
  Largest element of DIIS residual   : -0.70521747E-10.
  Convergence information after    15 iterations: 
  Largest element of residual vector : -0.52867620E-10.
  Largest element of DIIS residual   : -0.43046625E-10.
  Convergence information after    16 iterations: 
  Largest element of residual vector : -0.20693413E-10.
  Largest element of DIIS residual   : -0.62229467E-11.
  Amplitude equations converged in    16 iterations.
      The lambda equations have converged.
  @CHECKOUT-I, Total execution time :       2.0596 seconds.
 --executable xlambda finished with status  0
 --invoking executable--

/Users/cheng/work/cfour/aces2/bin/xdens

  @GETMEM-I,  Allocated     381 MB of main memory.
  CCSD(T) density and intermediates are calculated.
  The perturbed orbitals are chosen canonical.
  @SORTNOC1-I, Processed        58421 Apqr integrals.
  @SORTNOC1-I, Processed        58421 Apqr integrals.
  @SORTNOC1-I, Processed        58421 Apqr integrals.
  @SORTNOC1-I, Processed        58421 Apqr integrals.
  SORTNOC02-I, Processed        58421 Apqr integrals.
  SORTNOC02-I, Processed        58421 Apqr integrals.
  SORTNOC02-I, Processed        58421 Apqr integrals.
  SORTNOC02-I, Processed        58421 Apqr integrals.
  SORTNOC05-I, Processed        58421 Apqr integrals.
  SORTNOC05-I, Processed        58421 Apqr integrals.
  SORTNOC05-I, Processed        58421 Apqr integrals.
  SORTNOC05-I, Processed        58421 Apqr integrals.
  SORTNOC06-I, Processed        58421 Apqr integrals.
  SORTNOC06-I, Processed        58421 Apqr integrals.
  SORTNOC06-I, Processed        58421 Apqr integrals.
  SORTNOC06-I, Processed        58421 Apqr integrals.
  SORTNOC07-I, Processed        58421 Apqr integrals.
  SORTNOC07-I, Processed        58421 Apqr integrals.
  SORTNOC07-I, Processed        58421 Apqr integrals.
  SORTNOC07-I, Processed        58421 Apqr integrals.
  SORTNOC08-I, Processed        58421 Apqr integrals.
  SORTNOC08-I, Processed        58421 Apqr integrals.
  SORTNOC08-I, Processed        58421 Apqr integrals.
  SORTNOC08-I, Processed        58421 Apqr integrals.
  SORTNOC09-I, Processed        58421 Apqr integrals.
  SORTNOC09-I, Processed        58421 Apqr integrals.
  SORTNOC09-I, Processed        58421 Apqr integrals.
  SORTNOC09-I, Processed        58421 Apqr integrals.
  SORTNOC10-I, Processed        58421 Apqr integrals.
  SORTNOC10-I, Processed        58421 Apqr integrals.
  SORTNOC10-I, Processed        58421 Apqr integrals.
  SORTNOC10-I, Processed        58421 Apqr integrals.
  SORTNOC13-I, Processed        58421 Apqr integrals.
  SORTNOC13-I, Processed        58421 Apqr integrals.
  SORTNOC13-I, Processed        58421 Apqr integrals.
  SORTNOC13-I, Processed        58421 Apqr integrals.
  SORTNOC04-I, Processed        58421 Apqr integrals.
  SORTNOC04-I, Processed        58421 Apqr integrals.
  SORTNOC04-I, Processed        58421 Apqr integrals.
  SORTNOC04-I, Processed        58421 Apqr integrals.
  SORTNOC03-I, Processed        58421 Apqr integrals.
  SORTNOC03-I, Processed        58421 Apqr integrals.
  SORTNOC03-I, Processed        58421 Apqr integrals.
  SORTNOC03-I, Processed        58421 Apqr integrals.
  SORTNOC02-I, Processed        58421 Apqr integrals.
  SORTNOC02-I, Processed        58421 Apqr integrals.
  SORTNOC02-I, Processed        58421 Apqr integrals.
  SORTNOC02-I, Processed        58421 Apqr integrals.
  SORTNOC11-I, Processed        58421 Apqr integrals.
  SORTNOC11-I, Processed        58421 Apqr integrals.
  SORTNOC11-I, Processed        58421 Apqr integrals.
  SORTNOC11-I, Processed        58421 Apqr integrals.
  SORTNOC12-I, Processed        58421 Apqr integrals.
  SORTNOC12-I, Processed        58421 Apqr integrals.
  SORTNOC12-I, Processed        58421 Apqr integrals.
  SORTNOC12-I, Processed        58421 Apqr integrals.
  SORTNOC03-I, Processed        58421 Apqr integrals.
  SORTNOC03-I, Processed        58421 Apqr integrals.
  SORTNOC03-I, Processed        58421 Apqr integrals.
  SORTNOC03-I, Processed        58421 Apqr integrals.
  SORTNOC04-I, Processed        58421 Apqr integrals.
  SORTNOC04-I, Processed        58421 Apqr integrals.
  SORTNOC04-I, Processed        58421 Apqr integrals.
  SORTNOC04-I, Processed        58421 Apqr integrals.
  SORTNOC02-I, Processed        58421 Apqr integrals.
  SORTNOC02-I, Processed        58421 Apqr integrals.
  SORTNOC02-I, Processed        58421 Apqr integrals.
  SORTNOC02-I, Processed        58421 Apqr integrals.
  SORTNOC105-I, Processed        58421 Apqr integrals.
  SORTNOC106-I, Processed        81812 fPQR integrals.
 MAXSIZ IN XVFNT2 49966487 613 82
  SORTNOC107-I, Processed        81812 fPQR integrals.
  SORTNOC108-I, Processed        81812 fPQR integrals.
  SORTNOC109-I, Processed        81812 fPQR integrals.
  SORTNOC19-I, Processed        81812 fPQR integrals.
  SORTNOC14-1, Processed        13413 iAjB integrals.
  SORTNOC14-2, Processed        10342 ijAB integrals.
  The iterative expansion of D(ai) converged after  15 iterations.
 OOVV F
  SORTNOC109-I, Processed        81812 fPQR integrals.
 OOVV F
  SORTNOC109-I, Processed        81812 fPQR integrals.
 OOVV F
  SORTNOC109-I, Processed        81812 fPQR integrals.
  ----------------------------------------------------------------------
                 Natural orbital occupation numbers
  ----------------------------------------------------------------------
  2.00001  2.00001  2.00000  2.00000  2.00000  1.98213  1.96326  1.96326
  1.95523  0.03475  0.01467  0.01467  0.01431  0.01431  0.01010  0.01004
  0.01004  0.00670  0.00232  0.00110  0.00110  0.00084  0.00032  0.00032
  0.00023  0.00016  0.00009  0.00003  0.00001  0.00001  0.00001  0.00000
  0.00000  0.00000  0.00000  0.00000  0.00000  0.00000  0.00000  0.00000
  0.00000  0.00000  0.00000  0.00000  0.00000  0.00000  0.00000  0.00000
  Trace of density matrix :  18.0000000000.
  ----------------------------------------------------------------------
  Density calculation successfully completed.
  @CHECKOUT-I, Total execution time :       1.0567 seconds.
                1.17 seconds walltime passed
 --executable xdens finished with status  0
 --invoking executable--

/Users/cheng/work/cfour/aces2/bin/xanti

  @GETMEM-I,  Allocated     381 MB of main memory.
 CCSD(T) MO gammas will be sorted to Mulliken order.
  @SETMET-I, Unequal number of MO and AO orbitals.
  @CHECKOUT-I, Total execution time :       0.5904 seconds.
                0.65 seconds walltime passed
 --executable xanti finished with status  0
 --invoking executable--

/Users/cheng/work/cfour/aces2/bin/xbcktrn

  @GETMEM-I,  Allocated     381 MB of main memory.
  @CHECKOUT-I, Total execution time :       0.0937 seconds.
                0.16 seconds walltime passed
 --executable xbcktrn finished with status  0
 --invoking executable--

/Users/cheng/work/cfour/aces2/bin/xvdint

  @GETMEM-I,  Allocated     381 MB of main memory.
 One- and two-electron integral derivatives are calculated
 for RHF-CC/MBPT gradients and dipole moments.
 Spherical gaussians are used.

                     Kinetic energy integral gradient
                     --------------------------------

                         H #1 z    -0.4485949828
                         CL#2 z     0.4485949828


 H #1       0.0000000000            0.0000000000           -0.4485949828
 CL#2       0.0000000000            0.0000000000            0.4485949828



                   Nuclear attraction integral gradient
                   ------------------------------------

                         H #1 z     8.1563055975
                         CL#2 z    -8.1563055975


 H #1       0.0000000000            0.0000000000            8.1563055975
 CL#2       0.0000000000            0.0000000000           -8.1563055975



                      Reorthonormalization gradient
                      -----------------------------

                         H #1 z    -0.2601523760
                         CL#2 z     0.2601523760


 H #1       0.0000000000            0.0000000000           -0.2601523760
 CL#2       0.0000000000            0.0000000000            0.2601523760



                Electronic contributions to dipole moment
                -----------------------------------------

                               au             Debye

                    z     -0.68014191     -1.72874860

  Conversion factor used: 1 a.u. =   2.54174691 Debye 


  Evaluation of 1e integral derivatives required    0.03 seconds.
  here 1 F 49979386 19209
  Evaluation of 2el integral derivatives

                      Two-electron integral gradient
                      ------------------------------

                         H #1 z    -4.5237536487
                         CL#2 z     4.5237536487


 H #1       0.0000000000            0.0000000000           -4.5237536487
 CL#2       0.0000000000            0.0000000000            4.5237536487


  Evaluation of 2e integral derivatives required    0.19 seconds.

                            Molecular gradient
                            ------------------

                         H #1 z    -0.0067829371
                         CL#2 z     0.0067829371


 H #1       0.0000000000            0.0000000000           -0.0067829371
 CL#2       0.0000000000            0.0000000000            0.0067829371


  Molecular gradient norm 0.959E-02

                           Total dipole moment
                           -------------------

                               au             Debye

                    z      0.51389929      1.30620192

  Conversion factor used: 1 a.u. =   2.54174691 Debye 


  @CHECKOUT-I, Total execution time :       0.2161 seconds.
                0.41 seconds walltime passed
 --executable xvdint finished with status  0
 --invoking executable--

/Users/cheng/work/cfour/aces2/bin/xjoda

   JODA beginning optimization cycle #  1.
  igrd and ihes are  0 0
  fetching hessian  36
  iavhes is  0
   Internal coordinate forces and energy gradients (atomic units): 
           R       dV/dR             R       dV/dR             R       dV/dR
 [R1   ]  2.40850 -0.0067829
 0 0 0 ****
   Optimization cycle  1.  Updating structure with Newton-Raphson step.
  @EFOL-I, Current internal coordinate Hessian written to FCMINT.
   Hessian matrix in totally symmetric symmetry coordinates: 
              R1   
  R1         1.000000
   The eigenvectors of the Hessian matrix: 
                   1
  R1         1.000000
   The eigenvalues of the Hessian matrix: 
     1.00000
   Gradients along Hessian eigenvectors: 
    -0.00678
   There are  0 negative eigenvalues.
   Summary of Optimization Cycle: 
   The maximum unscaled step is:    0.00678.
   Scale factor set to:  1.00000.
   Forces are in hartree/bohr and hartree/radian.
   Parameter values are in Angstroms and degrees.

  Parameter     dV/dR           Step          Rold            Rnew

    R1     -0.0067829371    0.0035893750    1.2745244000    1.2781137750

  Minimum force:  0.006782937 / RMS force:  0.006782937

   RMS gradient is below .10000E+00.
   Convergence criterion satisfied.  Optimization completed.

   Interatomic distance matrix (Angstroms) 

                 H             CL   
                [ 1]        [ 2]
  H    [ 1]     0.00000
  CL   [ 2]     1.27452     0.00000
 @EFOL-I, Writing out completion flag to disk
                0.01 seconds walltime passed
 --executable xjoda finished with status  0
 --invoking executable--

/Users/cheng/work/cfour/aces2/bin/xvprop

  @GETMEM-I,  Allocated     381 MB of main memory.
   Property integrals will be calculated.

    --------------------------------------------------------------
                                   Property evaluated at 
    Property type                X             Y             Z
    --------------------------------------------------------------
    Dipole moment               ----          ----          ----  
    Quadrupole moment           ----          ----          ----  
    Octopole moment             ----          ----          ----  
    Relativisitic corr.         ----          ----          ----  
    Second moment            0.0000000     0.0000000    -0.0000000
    Electron density        -0.0000000     0.0000000     2.3410325
    Electron density         0.0000000     0.0000000    -0.0674701
    Field gradient          -0.0000000     0.0000000     2.3410325
    Field gradient           0.0000000     0.0000000    -0.0674701
    Potential               -0.0000000     0.0000000     2.3410325
    Potential                0.0000000     0.0000000    -0.0674701
    --------------------------------------------------------------
  @CHECKOUT-I, Total execution time :       0.1933 seconds.
 --executable xvprop finished with status  0
 --invoking executable--

/Users/cheng/work/cfour/aces2/bin/xprops

  @DRVPRP-I, Properties computed from the SCF density matrix follow.
   Components of electric dipole moment 
        X =   -0.0000000000   Y =   -0.0000000000   Z =    0.5565702784
   Components of second moment 
       XX =   10.3002802451  YY =   10.3002802451  ZZ =   13.0744196603
       XY =    0.0000000000  XZ =    0.0000000000  YZ =    0.0000000000
   Components of electric quadrupole moment 
       XX =   -1.3918406487  YY =   -1.3918406487  ZZ =    2.7836812974
       XY =    0.0000000000  XZ =   -0.0000000000  YZ =   -0.0000000000
   Components of electric octopole moment 
      XXX =    0.0000000000 YYY =    0.0000000000 ZZZ =    3.5194695602
      XXY =    0.0000000000 XXZ =   -1.7597347801 XYY =    0.0000000000
      YYZ =   -1.7597347801 XZZ =    0.0000000000 YZZ =    0.0000000000
      XYZ =    0.0000000000
  Relativistic correction to the energy 
      Darwin =    4.4532342589 p**4   =   -5.8542594667 Total  =   -1.4010252078
   Charge densities at atomic centers 
          Z-matrix                               Charge
           center                               Density
              1                              0.3377745209
              2                           3131.6527798156
   Electric field gradient at atomic centers 
                             Z-matrix center   1:
       XX =   -0.1579945941  YY =   -0.1579945941  ZZ =    0.3159891882
       XY =    0.0000000000  XZ =    0.0000000000  YZ =    0.0000000000
                             Z-matrix center   2:
       XX =   -1.8673192145  YY =   -1.8673192145  ZZ =    3.7346384299
       XY =    0.0000000000  XZ =    0.0000000000  YZ =    0.0000000000
   Electrostatic potential at atomic centers 
          Z-matrix                             Potential
           center                               [<1/r>]
              1                             -0.9349193463
              2                            -64.4087432987
  @DRVPRP-I, Properties computed from the correlated density matrix follow.
   Components of electric dipole moment 
        X =   -0.0000000000   Y =   -0.0000000000   Z =    0.5138992860
   Components of second moment 
       XX =   10.2390281023  YY =   10.2390281023  ZZ =   13.1895366471
       XY =    0.0000000000  XZ =    0.0000000000  YZ =    0.0000000000
   Components of electric quadrupole moment 
       XX =   -1.3036560850  YY =   -1.3036560850  ZZ =    2.6073121700
       XY =    0.0000000000  XZ =   -0.0000000000  YZ =   -0.0000000000
   Components of electric octopole moment 
      XXX =    0.0000000000 YYY =    0.0000000000 ZZZ =    3.2012614073
      XXY =    0.0000000000 XXZ =   -1.6006307036 XYY =    0.0000000000
      YYZ =   -1.6006307036 XZZ =    0.0000000000 YZZ =    0.0000000000
      XYZ =    0.0000000000
  Relativistic correction to the energy 
      Darwin =    4.4533855658 p**4   =   -5.8545543241 Total  =   -1.4011687583
   Charge densities at atomic centers 
          Z-matrix                               Charge
           center                               Density
              1                              0.3495773097
              2                           3131.7584899209
   Electric field gradient at atomic centers 
                             Z-matrix center   1:
       XX =   -0.1625416911  YY =   -0.1625416911  ZZ =    0.3250833821
       XY =    0.0000000000  XZ =    0.0000000000  YZ =    0.0000000000
                             Z-matrix center   2:
       XX =   -1.8485442264  YY =   -1.8485442264  ZZ =    3.6970884538
       XY =    0.0000000000  XZ =    0.0000000000  YZ =    0.0000000000
   Electrostatic potential at atomic centers 
          Z-matrix                             Potential
           center                               [<1/r>]
              1                             -0.9506503494
              2                            -64.4164357989

  Mulliken population analysis of SCF density.
   Total density is analyzed.

  Population analysis by orbitals.
 -------------------------------------------------------
     Z-matrix
      Center          Function          Population
 -------------------------------------------------------
         1                S              0.00598250
         1                S              0.10876143
         1                S              0.53835777
         1                S              0.11372322
         1                P              0.01151309
         1                P              0.01151309
         1                P              0.02721627
         2                S              0.00001121
         2                S              0.00033207
         2                S              0.00452525
         2                S              0.03721249
         2                S              0.19341073
         2                S              0.58959540
         2                S              0.82441875
         2                S              0.30790620
         2                S              0.90978834
         2                S              1.08773950
         2                S              0.98353073
         2                S              0.97834296
         2                P              0.00099696
         2                P              0.02682139
         2                P              0.22854619
         2                P              0.74547274
         2                P              0.83459395
         2                P              0.00099696
         2                P              0.02682139
         2                P              0.22854619
         2                P              0.74547274
         2                P              0.83459395
         2                P              0.00097310
         2                P              0.02619920
         2                P              0.22347220
         2                P              0.73348185
         2                P              0.83898211
         2                P              0.27762262
         2                P              0.99730515
         2                P              0.87637930
         2                P              0.27762262
         2                P              0.99730515
         2                P              0.87637930
         2                P              0.25174002
         2                P              0.71755581
         2                P              0.47134335
         2                D              0.00423292
         2                D              0.00000000
         2                D              0.00074860
         2                D              0.00423292
         2                D              0.00074860
         2                D              0.01693168
 -------------------------------------------------------
  Population analysis by atoms (atomic charges).
 -------------------------------------------------------
     Z-matrix
      Center          Function          Population
 -------------------------------------------------------
         1                               0.81706737
         2                              17.18293263
 -------------------------------------------------------

  Mulliken population analysis of CCSD(T) density.
   Total density is analyzed.

  Population analysis by orbitals.
 -------------------------------------------------------
     Z-matrix
      Center          Function          Population
 -------------------------------------------------------
         1                S              0.00616549
         1                S              0.11442998
         1                S              0.54546512
         1                S              0.11885702
         1                P              0.01450042
         1                P              0.01450042
         1                P              0.02457237
         2                S              0.00001121
         2                S              0.00033208
         2                S              0.00452540
         2                S              0.03721377
         2                S              0.19341652
         2                S              0.58961124
         2                S              0.82441647
         2                S              0.30785597
         2                S              0.91012856
         2                S              1.08755840
         2                S              0.99328203
         2                S              0.95835478
         2                P              0.00099703
         2                P              0.02681979
         2                P              0.22855650
         2                P              0.74534204
         2                P              0.83430463
         2                P              0.00099703
         2                P              0.02681979
         2                P              0.22855650
         2                P              0.74534204
         2                P              0.83430463
         2                P              0.00097338
         2                P              0.02620364
         2                P              0.22352940
         2                P              0.73346868
         2                P              0.83861181
         2                P              0.27996940
         2                P              0.98755054
         2                P              0.85707866
         2                P              0.27996940
         2                P              0.98755054
         2                P              0.85707866
         2                P              0.25445736
         2                P              0.71111677
         2                P              0.45381870
         2                D              0.01285534
         2                D              0.01430572
         2                D              0.01427975
         2                D              0.01285534
         2                D              0.01427975
         2                D              0.02280992
 -------------------------------------------------------
  Population analysis by atoms (atomic charges).
 -------------------------------------------------------
     Z-matrix
      Center          Function          Population
 -------------------------------------------------------
         1                               0.83849082
         2                              17.16150918
 -------------------------------------------------------
 --executable xprops finished with status  0
 The final electronic energy is      -460.263023324827486 a.u.
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CFOUR is partially supported by the U.S. National Science Foundation.