
 Primary working directories    : /tmp/f81/molpro
 Secondary working directories  : /tmp/f81/molpro
 Wavefunction directory         : /tmp/f81/molpro/WF/
 Main file repository           : /tmp/f81/molpro/INT/

 ARCHNAME  : Linux/x86_64
 FC        : /opt/bwgrid/compiler/intel/ct_4.0/Compiler/11.1/072/bin/intel64/ifort
 FCVERSION : 11.1
 BLASLIB   : -L/opt/bwgrid/compiler/intel/ct_4.0/mkl/10.2.5.035/lib/em64t -lmkl_intel_ilp64 -lmkl_sequential -lmkl_core
 id        : heid

 Nodes     nprocs
 n080402      1
 n080303      1
 n080210      1
 n080203      1
 n080107      1
 n070210      1
 n070207      1
 n070203      1
 n060410      1
 n060409      1
 n060405      1
 n060403      1
 n060401      1
 n060314      1
 n060313      1
 n060308      1
 Number of processes for MPI-2 version of Molpro:   nprocs(total)=   32   nprocs(compute)=   16   nprocs(helper)=   16
 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=16; mindgv=16; mindgc=8; mindgr=1; noblas=0; mincuda=1000; minvec=7
 default implementation of scratch files=ga  

  ***,pCTA-2H2O, vertical excitations using EOM-CCSD/aug-cc-pVDZ
 file,1,pca.int,new;
 file,2,pca.wfu,new;
 file,3,pca.res,new;
                                                                                 !basis=sto-3G
                                                                                 !basis
                                                                                 !default=cc-pvdz
                                                                                 !c=aug-cc-pvdz
                                                                                 !o=aug-cc-pvdz
                                                                                 !s,c,0.01
                                                                                 !p,c,0.02
                                                                                 !s,o,0.02
                                                                                 !p,o,0.04
                                                                                 !end
  gdirect
  a=0.529177249
  gprint,basis
  geomtyp=xyz
  geometry={
 28
 pCTA-2H2O, vertical excitations using EOM-CCSD/aug-cc-pVDZ
 o   -8.30291706155128*a      0.47084090112047*a     -0.02059172216078*a
 c   -5.87453982984667*a      0.03213202931245*a      0.00232136613430*a
 c   -4.05289355757977*a      2.06924652731040*a     -0.12164324389626*a
 c   -4.86390781960830*a     -2.49616304532686*a      0.15170427431625*a
 c   -1.46165876133117*a      1.60952618920965*a     -0.09630570373457*a
 c   -2.26417673921227*a     -2.92535425101293*a      0.17341906451408*a
 c   -0.47716605781040*a     -0.90313058090850*a      0.05191096356162*a
 c    2.17563526548648*a     -1.47145104080334*a      0.08389837806661*a
 c    4.18488445989298*a      0.20628984645778*a     -0.01833881383900*a
 c    6.76684317870086*a     -0.69057847928218*a      0.03393133866616*a
 o    7.52855263303037*a     -2.91590227635394*a      0.16707460171246*a
 s    9.03097020369254*a      1.98568116711754*a     -0.12803316738529*a
 h   -4.78559167664143*a      4.00298931330151*a     -0.23360360597066*a
 h   -6.20584444800381*a     -4.07011910201978*a      0.24447458094076*a
 h   -0.15230090569071*a      3.21333662181680*a     -0.19281903540917*a
 h   -1.54345244821507*a     -4.86848216957699*a      0.28850703553355*a
 h    2.68663405923934*a     -3.48327835167743*a      0.20463226690090*a
 h    3.89937782385984*a      2.25245419871552*a     -0.14108344761896*a
 c   11.96259379329967*a      0.18510541871235*a     -0.02176572479986*a
 h   11.39224759274612*a     -1.82044799900248*a      0.09872912383202*a
 h   13.06903122936692*a      0.71858920843737*a      1.65388636536832*a
 h   13.06713281313807*a      0.51461640750729*a     -1.75035945742059*a
 h  -10.28512396715260*a     -2.12703611298158*a     -0.06465463722465*a
 o  -11.41819816650065*a     -3.62471475934950*a     -0.19284185648044*a
 h  -11.98673049307206*a     -3.54502405029855*a     -1.92799572541976*a
 h   -9.27143751836673*a      3.59155644051032*a      0.00515901556399*a
 o   -9.81941476577185*a      5.38848145453734*a      0.12137059205556*a
 h  -10.40601246425334*a      5.51453251580849*a      1.84773318918478*a
 }
                                                                                 !
  basis=cc-pVDZ
  set charge=-1
  hf
  shift,-0.3,-0.3
                                                                                 !
  basis=aug-cc-pVDZ
                                                                                 !default=cc-pvdz
                                                                                 !c=aug-cc-pvdz
                                                                                 !o=aug-cc-pvdz
                                                                                 !s,c,0.01
                                                                                 !p,c,0.02
                                                                                 !s,o,0.02
                                                                                 !p,o,0.04
                                                                                 !end
                                                                                 !
  hf
  shift,-0.3,-0.3
                                                                                 !
  orbprint,20
                                                                                 !save,2100.2
                                                                                 !
  ccsd;
                                                                                 !core
  maxit,100
  eom,-2.1;
  maxiter=100
 ---

 Variables initialized (665), CPU time= 0.01 sec
 Commands  initialized (462), CPU time= 0.01 sec, 486 directives.
 Default parameters read. Elapsed time= 0.11 sec

 Checking input...
 Passed
1


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

                                    Version 2010.1 linked Mär 31. 2011 14:29:


 **********************************************************************************************************************************
 LABEL *                                                                                 
 Linux-2.6.18-238.5.1.el5/n080402(x86_64) 64 bit mpp version                             DATE: 03-Apr-11          TIME: 15:29:45  
 **********************************************************************************************************************************

 Patch level:      17
 **********************************************************************************************************************************

 Variable memory set to  800000000 words,  buffer space   230000 words



 Permanent file  1  pca.int  assigned.  Implementation=df  
 Permanent file  2  pca.wfu  assigned.  Implementation=df  
 Permanent file  3  pca.res  assigned.  Implementation=df  
 


 **********************************************************************************************************************************
 DATASETS  * FILE   NREC   LENGTH (MB)   RECORD NAMES
              1       1        0.03       500   
                                          VAR  

              2       1        0.03       500   
                                          VAR  

              3       1        0.03       500   
                                          VAR  

 PROGRAMS   *        TOTAL      FILE
 CPU TIMES  *         0.14      0.00
 REAL TIME  *         0.22 SEC
 DISK USED  *         1.05 MB      
 **********************************************************************************************************************************
 SETTING A              =         0.52917725                                  

 SETTING GEOMTYP        =    XYZ
 SETTING BASIS          =    CC-PVDZ
 SETTING CHARGE         =        -1.00000000                                  


 Recomputing integrals since basis changed


 Using spherical harmonics

 Library entry O      S cc-pVDZ              selected for orbital group  1
 Library entry O      P cc-pVDZ              selected for orbital group  1
 Library entry O      D cc-pVDZ              selected for orbital group  1
 Library entry C      S cc-pVDZ              selected for orbital group  2
 Library entry C      P cc-pVDZ              selected for orbital group  2
 Library entry C      D cc-pVDZ              selected for orbital group  2
 Library entry S      S cc-pVDZ              selected for orbital group  4
 Library entry S      P cc-pVDZ              selected for orbital group  4
 Library entry S      D cc-pVDZ              selected for orbital group  4
 Library entry H      S cc-pVDZ              selected for orbital group  5
 Library entry H      P cc-pVDZ              selected for orbital group  5

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

 Geometry written to block  1 of record 700


 Point group  C1  



 ATOMIC COORDINATES

 NR  ATOM    CHARGE       X              Y              Z

   1  O       8.00   -8.302917689    0.470840937   -0.020591724
   2  C       6.00   -5.874540274    0.032132032    0.002321366
   3  C       6.00   -4.052893864    2.069246684   -0.121643253
   4  C       6.00   -4.863908187   -2.496163234    0.151704286
   5  C       6.00   -1.461658872    1.609526311   -0.096305711
   6  C       6.00   -2.264176910   -2.925354472    0.173419078
   7  C       6.00   -0.477166094   -0.903130649    0.051910967
   8  C       6.00    2.175635430   -1.471451152    0.083898384
   9  C       6.00    4.184884776    0.206289862   -0.018338815
  10  C       6.00    6.766843690   -0.690578531    0.033931341
  11  O       8.00    7.528553202   -2.915902497    0.167074614
  12  S      16.00    9.030970886    1.985681317   -0.128033177
  13  H       1.00   -4.785592038    4.002989616   -0.233603624
  14  H       1.00   -6.205844917   -4.070119410    0.244474599
  15  H       1.00   -0.152300917    3.213336865   -0.192819050
  16  H       1.00   -1.543452565   -4.868482538    0.288507057
  17  H       1.00    2.686634262   -3.483278615    0.204632282
  18  H       1.00    3.899378119    2.252454369   -0.141083458
  19  C       6.00   11.962594698    0.185105433   -0.021765726
  20  H       1.00   11.392248454   -1.820448137    0.098729131
  21  H       1.00   13.069032217    0.718589263    1.653886490
  22  H       1.00   13.067133801    0.514616446   -1.750359590
  23  H       1.00  -10.285124745   -2.127036274   -0.064654642
  24  O       8.00  -11.418199030   -3.624715033   -0.192841871
  25  H       1.00  -11.986731399   -3.545024318   -1.927995871
  26  H       1.00   -9.271438219    3.591556712    0.005159016
  27  O       8.00   -9.819415508    5.388481862    0.121370601
  28  H       1.00  -10.406013251    5.514532933    1.847733329



 NUCLEAR REPULSION ENERGY  972.19520052


 Eigenvalues of metric

         1 0.938E-06 0.209E-05 0.266E-05 0.321E-05 0.351E-05 0.630E-05 0.841E-05 0.102E-04


 OPERATOR DM      FOR CENTER  0  COORDINATES:    0.000000    0.000000    0.000000


 **********************************************************************************************************************************
 DATASETS  * FILE   NREC   LENGTH (MB)   RECORD NAMES
              1      18       11.05       500      610      700      900      950      970     1001      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       6        4.86       500      610      700     1000     2100     1001   
                                          VAR    BASINP    GEOM     BASIS     RHF     BASIS   

              3       4        1.64       500      610      700     1001   
                                          VAR    BASINP    GEOM     BASIS   

 PROGRAMS   *        TOTAL       INT        HF       INT      FILE
 CPU TIMES  *        77.04      0.65     75.85      0.39      0.00
 REAL TIME  *        81.79 SEC
 DISK USED  *       302.48 MB      
 GA USED    *         0.95 MB       (max)       0.00 MB       (current)
 **********************************************************************************************************************************

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


 NUMBER OF ELECTRONS:      61+   61-    SPACE SYMMETRY=1    SPIN SYMMETRY=Singlet 
 CONVERGENCE THRESHOLDS:    1.00E-05 (Density)    2.44E-07 (Energy)
 INTEGRAL THRESHOLDS:       1.00E-13 (Initial)    1.00E-13 (Final)
 MAX. NUMBER OF ITERATIONS:       60
 INTERPOLATION TYPE:            DIIS
 INTERPOLATION STEPS:              2 (START)      1 (STEP)
 LEVEL SHIFTS:                 -0.30 (CLOSED) -0.30 (OPEN) 



 Molecular orbitals read from record     2100.2  Type=RHF/CANONICAL (state 1.1)
 
 Present basis size:     466
 Previous basis size:    279
 Previous occupation:     61
 Previous closed-shells:  61
 Previous core-orbitals:  19
 Present occupation:      61
 Present closed-shells:   61
 Present core-orbitals:   19
 Wavefunction symmetry:    1   Singlet 

 Orbital overlap <old|new>:  < 1.1| 1.1> = 1.000000   < 2.1| 2.1> = 1.000000   < 3.1| 3.1> = 1.000000   < 4.1| 4.1> = 1.000000
                             < 5.1| 5.1> = 1.000000   < 6.1| 6.1> = 1.000000   < 7.1| 7.1> = 1.000000   < 8.1| 8.1> = 1.000000
                             < 9.1| 9.1> = 1.000000   <10.1|10.1> = 1.000000   <11.1|11.1> = 1.000000   <12.1|12.1> = 1.000000
                             <13.1|13.1> = 1.000000   <14.1|14.1> = 1.000000   <15.1|15.1> = 1.000000   <16.1|16.1> = 1.000000
                             <17.1|17.1> = 1.000000   <18.1|18.1> = 1.000000   <19.1|19.1> = 1.000000   <20.1|20.1> = 1.000000
                             <21.1|21.1> = 1.000000   <22.1|22.1> = 1.000000   <23.1|23.1> = 1.000000   <24.1|24.1> = 1.000000
                             <25.1|25.1> = 1.000000   <26.1|26.1> = 1.000000   <27.1|27.1> = 1.000000   <28.1|28.1> = 1.000000
                             <29.1|29.1> = 1.000000   <30.1|30.1> = 1.000000   <31.1|31.1> = 1.000000   <32.1|32.1> = 1.000000
                             <33.1|33.1> = 1.000000   <34.1|34.1> = 1.000000   <35.1|35.1> = 1.000000   <36.1|36.1> = 1.000000
                             <37.1|37.1> = 1.000000   <38.1|38.1> = 1.000000   <39.1|39.1> = 1.000000   <40.1|40.1> = 1.000000
                             <41.1|41.1> = 1.000000   <42.1|42.1> = 1.000000   <43.1|43.1> = 1.000000   <44.1|44.1> = 1.000000
                             <45.1|45.1> = 1.000000   <46.1|46.1> = 1.000000   <47.1|47.1> = 1.000000   <48.1|48.1> = 1.000000
                             <49.1|49.1> = 1.000000   <50.1|50.1> = 1.000000   <51.1|51.1> = 1.000000   <52.1|52.1> = 1.000000
                             <53.1|53.1> = 1.000000   <54.1|54.1> = 1.000000   <55.1|55.1> = 1.000000   <56.1|56.1> = 1.000000
                             <57.1|57.1> = 1.000000   <58.1|58.1> = 1.000000   <59.1|59.1> = 1.000000   <60.1|60.1> = 1.000000
                             <61.1|61.1> = 1.000000

 Molecular orbital dump at record        2101.2

 Direct Fock-matrix evaluation.        Authors: Roland Lindh & Martin Schuetz (1993/96)

 Integral Threshold:                  0.1D-12
 Threshold for writing integrals:     0.1D-06
 Prescreening on density matrix:        ON 
 Calculation will be performed fully direct        

 ITERATION   DDIFF            GRAD            ENERGY        2-EL.EN.            DIPOLE MOMENTS         DIIS   CPU(IT)  CPU(TOT)
    1      0.000D+00      0.000D+00     -1083.31970247   2759.266605    3.63336    0.03594   -0.00650    0     28.9     30.0   diag  
    2      0.000D+00      0.116D-02     -1083.36694699   2758.214271    3.63331    0.04912   -0.00742    1     27.3     57.3   diag  
    3      0.109D+00      0.358D-03     -1083.37565492   2757.408654    3.67604    0.06076   -0.00821    2     26.9     84.2   diag  
    4      0.671D-01      0.107D-03     -1083.37684250   2757.035378    3.72276    0.05521   -0.00800    3     26.1    110.3   diag  
    5      0.512D-02      0.353D-04     -1083.37696737   2756.968134    3.74622    0.05467   -0.00801    4     25.6    135.9   diag  
    6      0.302D-02      0.137D-04     -1083.37698132   2756.945979    3.75477    0.05046   -0.00778    5     25.0    160.9   diag  
    7      0.960D-03      0.490D-05     -1083.37698407   2756.950539    3.75805    0.05010   -0.00776    6     24.5    185.4   diag  
    8      0.218D-03      0.203D-05     -1083.37698453   2756.952033    3.75893    0.04966   -0.00773    7     23.9    209.3   orth  
    9      0.103D-03      0.112D-05     -1083.37698474   2756.951978    3.75947    0.04975   -0.00774    8     23.6    232.9   diag  
   10      0.499D-04      0.535D-06     -1083.37698479   2756.952088    3.75994    0.04980   -0.00774    8     23.0    255.9   diag  
   11      0.239D-04      0.248D-06     -1083.37698481   2756.951818    3.76034    0.04982   -0.00774    8     22.5    278.4   diag  
   12      0.981D-05      0.118D-06     -1083.37698481   2756.951900    3.76048    0.04982   -0.00774    0     21.6    300.0   orth  

 Final occupancy:  61

 !RHF STATE 1.1 Energy              -1083.376984808273
 Nuclear energy                       972.19520052
 One-electron energy                -3434.04813552
 Two-electron energy                 1378.47595019
 Virial quotient                       -1.00136689
 !RHF STATE 1.1 Dipole moment           3.76047788     0.04982329    -0.00774446
 Dipole moment /Debye                   9.55755537     0.12662989    -0.01968315


 **********************************************************************************************************************************
 DATASETS  * FILE   NREC   LENGTH (MB)   RECORD NAMES
              1      18       11.05       500      610      700      900      950      970     1001      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       7        9.25       500      610      700     1000     2100     1001     2101   
                                          VAR    BASINP    GEOM     BASIS     RHF     BASIS     RHF  

              3       4        1.64       500      610      700     1001   
                                          VAR    BASINP    GEOM     BASIS   

 PROGRAMS   *        TOTAL        HF       INT        HF       INT      FILE
 CPU TIMES  *       377.36    300.31      0.65     75.85      0.39      0.00
 REAL TIME  *       382.48 SEC
 DISK USED  *       713.08 MB      
 GA USED    *         2.62 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

                    Integral-direct implementation by R. Lindh, M. Schuetz, and H.-J. Werner, 1997


 States requested for EOM calculation: 2.1

 Convergence thresholds:  THRVAR = 1.00D-10  THRDEN = 2.44D-06

 Number of core orbitals:          19 (  19 )
 Number of closed-shell orbitals:  42 (  42 )
 Number of external orbitals:     405 ( 405 )

 Molecular orbitals read from record     2101.2  Type=RHF/CANONICAL (state 1.1)

 Number of N-1 electron functions:              42
 Number of N-2 electron functions:             903
 Number of singly external CSFs:             17010
 Number of doubly external CSFs:         144678555
 Total number of CSFs:                   144695566

 Length of J-op  integral file:               0.00 MB
 Length of K-op  integral file:              14.97 MB
 Length of 3-ext integral record:             0.00 MB

 Integral thresholds in DTRAF:             1.0D-11 (AO)    1.0D-11 (SO)    1.0D-12 (PROD)

 Paging enabled
 Number of operators formed in this pass:           903

 Memory needed by dtraf:                  16.35 MW
 Disk space for bucket sort:             884.31 MW

 D2EXT transformation finished. Total time:     143.13 sec (Integrals:    0.00 sec, Transformation:   124.67 sec, Sort:   18.46 sec)

 Reference energy:                  -1083.37698481

 MP2 singlet pair energy:              -1.42048979
 MP2 triplet pair energy:              -0.95387873
 MP2 correlation energy:               -2.37436853
 MP2 total energy:                  -1085.75135333

 SCS-MP2 correlation energy:           -2.29811230   (PS=  1.200000  PT=  0.333333)
 SCS-MP2 total energy:              -1085.67509711

 ITER.      SQ.NORM     CORR.ENERGY   TOTAL ENERGY   ENERGY CHANGE        DEN1      VAR(S)    VAR(P)  DIIS     TIME
   1      1.83639644    -2.43681704 -1085.81380185    -0.06244851     0.01154832  0.23D-01  0.19D-01  1  1  1661.03
   2      1.90169005    -2.44258730 -1085.81957211    -0.00577026    -0.06257593  0.55D-03  0.30D-02  2  2  3612.56
   3      1.93229360    -2.44406666 -1085.82105147    -0.00147936    -0.01282301  0.74D-03  0.20D-03  3  3  5440.41
   4      1.94383116    -2.44369207 -1085.82067688     0.00037459    -0.00343690  0.11D-03  0.53D-04  4  4  7281.02
   5      1.95125322    -2.44364735 -1085.82063216     0.00004472    -0.00144305  0.34D-04  0.97D-05  5  5  9177.78
   6      1.95428627    -2.44362610 -1085.82061090     0.00002126    -0.00033113  0.91D-05  0.22D-05  6  6 11079.19
   7      1.95552734    -2.44356769 -1085.82055249     0.00005841    -0.00002395  0.18D-05  0.77D-06  6  1 12979.67
   8      1.95623142    -2.44354920 -1085.82053401     0.00001849    -0.00009354  0.49D-06  0.16D-06  6  2 14872.01
   9      1.95642449    -2.44354886 -1085.82053366     0.00000034     0.00000019  0.21D-06  0.49D-07  6  5 16772.51
  10      1.95647878    -2.44354698 -1085.82053179     0.00000187    -0.00000782  0.70D-07  0.18D-07  6  6 18678.94
  11      1.95647472    -2.44355086 -1085.82053566    -0.00000387     0.00000158  0.20D-07  0.47D-08  6  3 20591.08
  12      1.95648386    -2.44355220 -1085.82053701    -0.00000135     0.00000066  0.98D-08  0.14D-08  6  4 22496.76
  13      1.95647588    -2.44355274 -1085.82053755    -0.00000054     0.00000065  0.24D-08  0.11D-08  6  1 24412.31
  14      1.95647910    -2.44355318 -1085.82053799    -0.00000044     0.00000018  0.88D-09  0.22D-09  6  2 26320.76
  15      1.95648050    -2.44355316 -1085.82053797     0.00000002    -0.00000027  0.26D-09  0.70D-10  6  5 28213.40
  16      1.95648198    -2.44355312 -1085.82053793     0.00000004    -0.00000030  0.44D-10  0.23D-10  6  6 30128.28

 Norm of t1 vector:      0.22853848      S-energy:    -0.00000112      T1 diagnostic:  0.01763213
                                                                       D1 diagnostic:  0.08586788


 RESULTS
 =======

  Reference energy                  -1083.376984808264
  CCSD singlet pair energy             -1.597015816410
  CCSD triplet pair energy             -0.846536186399
  CCSD correlation energy              -2.443553122515

 !CCSD total energy                 -1085.820537930779

 Timing summary (sec):

 STEP                 CPU(USER)    SYS     CPU(TOT)    WALL
 Transformation        201.09     22.28    223.37    288.18
 CCSD iterations     29931.19   1017.08  30948.27  42830.88

 Program statistics:

 Available memory in ccsd:               799992844
 Min. memory needed in ccsd:             324771176
 Max. memory used in ccsd:               463762637
 Max. memory used in cckext:             395541077 (16 integral passes)

