[molpro-user] CCSD(T): Memory could be reduced to 373.59 Mwords without degradation in triples

[Vera Cathrine]

Dear All,


I  am having a problem in
doing a CCSD(T) calculation on a closed shell organic compound. My
computation is being  running for 3 days but it seems to me that 
CCSD program doesn’t proceeds any more. The out has been ended with
this phrase: 
CCSD(T): Memory could be
reduced to 373.59 Mwords without degradation in triples

Similar computations
having 10e less than this were terminated normally after a day. Is
this a memory insufficiency problem? I have enclosed the end of my out file in the following as well as input  file. 
Any help is greatly
appreciated.

Cheers,
Vera

***,A;
 memory,900,m;
 file,1,aa.int,new
 file,2,aa.wfn,new
 punch,aa.pun,new
 gprint,basis,orbitals;
 NOSYM
 NOORIENT
 geomtyp=xyz
 geometry={
 26                                                                             
 GeomXYZ
 N,0.00000000,0.00000000,0.00000000
 C,0.00000000,0.00000000,1.45786474
 C,1.44991959,0.00000000,1.91685508
 O,2.36850912,-0.50546268,1.30992499
 C,-0.71960795,-1.18941721,2.15398183
 C,-2.22179754,-1.24787204,1.85676063
 C,-2.91068730,-2.40640385,2.58056516
 N,-4.33324700,-2.44179523,2.25783927
 C,-5.08029466,-3.55086975,2.64056866
 N,-4.51300286,-4.58562769,3.14364133
 N,-6.45385335,-3.34903745,2.42521674
 O,1.60148567,0.58012548,3.12963909
 H,0.64825613,-0.71098618,-0.33087949
 H,-0.46221079,0.92939500,1.81434672
 H,-0.23920749,-2.12354995,1.83381404
 H,-0.56721138,-1.10679692,3.23744981
 H,-2.68553993,-0.29553420,2.15518138
 H,-2.39755854,-1.35835047,0.77948573
 H,-2.48480325,-3.36455665,2.27289605
 H,-2.74325326,-2.33234806,3.66631004
 H,-4.81573107,-1.56642186,2.42503588
 H,-5.18329985,-5.34569601,3.26237112
 H,-6.66545751,-2.86315882,1.56124733
 H,-7.00571150,-4.19109467,2.52018770
 H,-0.92383818,-0.22028070,-0.35847908
 H,2.54037374,0.48067585,3.36298443
 }
  
 cartesian
 basis=6-31g++(d,p)
 hf
 ccsd(t)
 ---




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


 Convergence thresholds:  THRVAR = 1.00D-08  THRDEN = 1.88D-06

 CCSD(T)     terms to be evaluated (factor= 1.000)


 Number of core orbitals:          12 (  12 )
 Number of closed-shell orbitals:  35 (  35 )
 Number of external orbitals:     203 ( 203 )

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

 Number of N-1 electron functions:              35
 Number of N-2 electron functions:             630
 Number of singly external CSFs:              7105
 Number of doubly external CSFs:          25244065
 Total number of CSFs:                    25251171

 Length of J-op  integral file:               0.00 MB
 Length of K-op  integral file:               4.31 MB
 Length of 3-ext integral record:             0.00 MB

 Memory could be reduced to 373.59 Mwords without degradation in triples
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