
 Primary working directories    : /scratch/jason/files
 Secondary working directories  : /scratch/jason/files
 Wavefunction directory         : /home/byrd/wfu/
 Main file repository           : /scratch/jason/files/
 
 cpu       : Opteron 1800.246 MHz
 FC        : /usr/local/intel/Compiler/11.0/081/bin/intel64/ifort
 FCVERSION : 11.0
 BLASLIB   : -L/usr/local/intel/Compiler/11.0/081/mkl/lib/em64t -lmkl_intel_ilp64 -lmkl_sequential -lmkl_core
 id        : uconnstorrs

 Nodes             nprocs
 hex.phys.uconn.edu    1
 ga_uses_ma=false, calling ma_init with nominal heap.
 GA-space will be limited to   8.0 MW (determined by -G option)

 MPP tuning parameters: Latency=     0 Microseconds,   Broadcast speed=    0 MB/sec
 default implementation of scratch files=df  

                                                                                 !
 ***,Be ccsd(t)-f12
  
 memory,275,M
  
 basis=vtz
  
 geometry={
 Be
 }
  
 hf
  
 ccsd(t)-f12,df_basis=avtz,ri_basis=vtz,df_basis_exch=vtz
  
  

 Variables initialized (631), CPU time= 0.00 sec
 Commands  initialized (426), CPU time= 0.02 sec, 469 directives.
 Default parameters read. Elapsed time= 0.87 sec
 Checking input...
 Passed
1


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

                                    Version 2009.1 linked 29 Oct 2009 13:43:46


 **********************************************************************************************************************************
 LABEL *   Be ccsd(t)-f12                                                                
 Linux-2.6.30.9-96.fc11.x86_64/hex.phys.uconn.edu(x86_64) 64 bit mpp version             DATE:   4-Dec-09         TIME: 16:52:45  
 **********************************************************************************************************************************

 Patch level:      21
 **********************************************************************************************************************************

 Variable memory set to  275000000 words,  buffer space   230000 words

 SETTING BASIS          =    VTZ


 Recomputing integrals since basis changed


 Using spherical harmonics

 Library entry BE     S cc-pVTZ              selected for orbital group  1
 Library entry BE     P cc-pVTZ              selected for orbital group  1
 Library entry BE     D cc-pVTZ              selected for orbital group  1
 Library entry BE     F cc-pVTZ              selected for orbital group  1

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: Atom
 Symmetry elements: X,Y,Z
 Rotational constants:       0.0000000      0.0000000      0.0000000 GHz

 Point group  D2h 



 ATOMIC COORDINATES

 NR  ATOM    CHARGE       X              Y              Z

   1  BE      4.00    0.000000000    0.000000000    0.000000000

 NUCLEAR CHARGE:                    4
 NUMBER OF PRIMITIVE AOS:          48
 NUMBER OF SYMMETRY AOS:           43
 NUMBER OF CONTRACTIONS:           30   (   8Ag  +   5B3u +   5B2u +   2B1g +   5B1u +   2B2g +   2B3g +   1Au  )
 NUMBER OF CORE ORBITALS:           1   (   1Ag  +   0B3u +   0B2u +   0B1g +   0B1u +   0B2g +   0B3g +   0Au  )
 NUMBER OF VALENCE ORBITALS:        4   (   1Ag  +   1B3u +   1B2u +   0B1g +   1B1u +   0B2g +   0B3g +   0Au  )


 NUCLEAR REPULSION ENERGY    0.00000000

 EXTRA SYMMETRY OF AOS IN SYMMETRY 1:   1 1 1 1 2 3 2 3
 EXTRA SYMMETRY OF AOS IN SYMMETRY 2:   1 1 1 2 3
 EXTRA SYMMETRY OF AOS IN SYMMETRY 3:   1 1 1 2 3
 EXTRA SYMMETRY OF AOS IN SYMMETRY 5:   1 1 1 2 3

 Eigenvalues of metric

         1 0.123E-01 0.170E+00 0.170E+00 0.327E+00 0.108E+01 0.183E+01 0.183E+01 0.258E+01
         2 0.260E-01 0.314E+00 0.100E+01 0.100E+01 0.266E+01
         3 0.260E-01 0.314E+00 0.100E+01 0.100E+01 0.266E+01
         4 0.170E+00 0.183E+01
         5 0.260E-01 0.314E+00 0.100E+01 0.100E+01 0.266E+01
         6 0.170E+00 0.183E+01
         7 0.170E+00 0.183E+01
         8 0.100E+01


 Contracted 2-electron integrals neglected if value below      1.0D-11
 AO integral compression algorithm  1   Integral accuracy      1.0D-11

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

     Node minimum: 0.262 MB, node maximum: 0.262 MB


 NUMBER OF SORTED TWO-ELECTRON INTEGRALS:      16435.     BUFFER LENGTH:  32768
 NUMBER OF SEGMENTS:   1  SEGMENT LENGTH:      16435      RECORD LENGTH: 524288

 Memory used in sort:       0.57 MW

 SORT1 READ       29024. AND WROTE       13276. INTEGRALS IN      1 RECORDS. CPU TIME:     0.00 SEC, REAL TIME:     0.01 SEC
 SORT2 READ       13276. AND WROTE       16435. INTEGRALS IN      1 RECORDS. CPU TIME:     0.01 SEC, REAL TIME:     0.10 SEC

 FILE SIZES:   FILE 1:     2.3 MBYTE,  FILE 4:     4.2 MBYTE,   TOTAL:      6.5 MBYTE

 OPERATOR DM      FOR CENTER  0  COORDINATES:    0.000000    0.000000    0.000000


 **********************************************************************************************************************************
 DATASETS  * FILE   NREC   LENGTH (MB)   RECORD NAMES
              1      19        2.30       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     1300     1700   
                                           T        V       H0       H01     AOSYM     SMH    MOLCAS    ERIS     OPER   

 PROGRAMS   *        TOTAL       INT
 CPU TIMES  *         0.24      0.09
 REAL TIME  *         3.64 SEC
 DISK USED  *         7.22 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:       2+    2-
 CONVERGENCE THRESHOLDS:    1.00E-05 (Density)    1.00E-07 (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:    2   0   0   0   0   0   0   0


 Molecular orbital dump at record        2100.2

 Initial alpha occupancy:   2   0   0   0   0   0   0   0
 Initial beta  occupancy:   2   0   0   0   0   0   0   0
 Wave function symmetry:    1

 ITERATION    DDIFF          GRAD             ENERGY        2-EL.EN.            DIPOLE MOMENTS         DIIS
    1      0.000D+00      0.000D+00       -14.57287347      8.978465   0.000000   0.000000   0.000000    0
    2      0.000D+00      0.106D-08       -14.57287347      8.978465   0.000000   0.000000   0.000000    0
    3      0.687D-09      0.374D-10       -14.57287347      8.978465   0.000000   0.000000   0.000000    0
    4      0.202D-09      0.828D-11       -14.57287347      8.978465   0.000000   0.000000   0.000000    0

 Final occupancy:   2   0   0   0   0   0   0   0

 !RHF STATE 1.1 Energy                -14.572873469151
 Nuclear energy                         0.00000000
 One-electron energy                  -19.06210597
 Two-electron energy                    4.48923251
 Virial quotient                       -1.00000014
 !RHF STATE 1.1 Dipole moment           0.00000000     0.00000000     0.00000000
 Dipole moment /Debye                   0.00000000     0.00000000     0.00000000

 Orbital energies:

         1.1          2.1          3.1          4.1
     -4.732566    -0.309254     0.185689     0.472522

         1.2          2.2
      0.049954     0.252952

         1.3          2.3
      0.049954     0.252952

         1.4          2.4
      0.472522     1.381914

         1.5          2.5
      0.049954     0.252952

         1.6          2.6
      0.472522     1.381914

         1.7          2.7
      0.472522     1.381914

         1.8
      1.301762


 **********************************************************************************************************************************
 DATASETS  * FILE   NREC   LENGTH (MB)   RECORD NAMES
              1      19        2.30       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     1300     1700   
                                           T        V       H0       H01     AOSYM     SMH    MOLCAS    ERIS     OPER   

              2       3        0.25       700     1000     2100   
                                         GEOM     BASIS     RHF  

 PROGRAMS   *        TOTAL        HF       INT
 CPU TIMES  *         0.24      0.00      0.09
 REAL TIME  *         3.79 SEC
 DISK USED  *         7.22 MB      
 GA USED    *         0.00 MB       (max)       0.00 MB       (current)
 **********************************************************************************************************************************


1PROGRAM * CCSD (Closed-shell coupled cluster)     Authors: C. Hampel, H.-J. Werner, 1991, M. Deegan, P.J. Knowles, 1992

                                  CCSD-F12 implementation by  H.-J. Werner, 2007

                           Density fitting integral evaluation by F. R. Manby, 2003,2007

 Cannot find default basis VTZ for atom Be
 Type=FIT
 Context=JKFIT

 Please specify a default basis or define basis sets for all atoms!
