Subject: Counterpoise problem of Gaussian03

From: "GAO Yi" <chgy)at(ust.hk>
Date: Wed, 2 Jul 2003 11:42:37 +0800 (HKT)

Dear CCLers,

I tried the Z-matrix and Cartesian coordinates in Gaussian98 and
Gaussian03, but the results are wrong for Guassian98, while Gaussian03
can't compute the counterpoise corrections of the separate parts for
all.Would you kindly give me some suggestions?

Best

Yi Gao
Department of Chemistry,
HKUST, HK

Below is the results of Gaussian03 program:

>> Input file (Z-matrix):
>> %mem=100mb
>> #p rb3lyp/6-31g(d) Counterpoise=2
>>
>> test
>>
>> 0 1 0 1 0 1
>>  C,0.0,0.0,0.0,1
>>  C, 1, B1,1
>>  C, 2, B2,1, A1,0,1
>>  C, 3, B3,2, A2, 1, D1,0,1
>>  S, 1, B4,2, A3, 3, D2,0,1
>>  H, 1, B5,2, A4, 3, D3,0,1
>>  H, 2, B6,1, A5, 5, D4,0,1
>>  H, 3, B7,2, A6, 1, D5,0,1
>>  H, 4, B8,3, A7, 2, D6,0,1
>>  C, 1, R1,2, A8, 3, D7,0,2
>>  C, 2, R1,1, A9,10, D8,0,2
>>  C, 3, R1,2,A10, 1, D9,0,2
>>  C, 4, R1,3,A11, 2,D10,0,2
>>  S, 5, R1,1,A12, 2,D11,0,2
>>  H,10,B14,1,A13, 2,D12,0,2
>>  H,11,B15,2,A14, 1,D13,0,2
>>  H,12,B16,3,A15, 2,D14,0,2
>>  H,13,B17,4,A16, 3,D15,0,2
>>
>>    B1             1.367442
>>    B2             1.429838
>>    B3             1.367442
>>    B4             1.736068
>>    B5             1.081675
>>    B6             1.084843
>>    B7             1.084842
>>    B8             1.081675
>>    B14            1.081675
>>    B15            1.084843
>>    B16            1.084842
>>    B17            1.081675
>>    A1           112.744698
>>    A2           112.744698
>>    A3           111.502553
>>    A4           128.421983
>>    A5           123.322645
>>    A6           123.932686
>>    A7           128.421983
>>    A8            90.000000
>>    A9            90.000000
>>    A10           90.000000
>>    A11           90.000000
>>    A12           90.000000
>>    A13           90.000000
>>    A14           90.000000
>>    A15           90.000000
>>    A16           90.000000
>>    D1             0.000000
>>    D2             0.000000
>>    D3           180.000000
>>    D4           180.000000
>>    D5           180.000000
>>    D6           180.000000
>>    D7           -90.000000
>>    D8             0.000000
>>    D9            90.000000
>>    D10           90.000000
>>    D11          -90.000000
>>    D12         -128.421983
>>    D13          123.322645
>>    D14          123.932686
>>    D15          128.421983
>>
>>    R1 3.0
>>
>> Output file:
>>
>>  Symmetry A'   KE= 5.487337134003D+02
>>  Symmetry A"   KE= 5.517851430966D+02
>>  No NMR shielding tensors so no spin-rotation constants.
>>  Leave Link  601 at Tue Jul  1 10:10:08 2003, MaxMem=   13107200 cpu:
>>      0.8 (Enter /usr/local/g03/l122.exe)
>>  Counterpoise: doing DCBS calculation for fragment   1 NewBq=T
>>  Leave Link  122 at Tue Jul  1 10:10:08 2003, MaxMem=   13107200 cpu:
>>      0.0 (Enter /usr/local/g03/l301.exe)
>>  Basis read from rwf:  (6D, 7F)
>>  No pseudopotential information found on rwf file.
>>  There are    87 symmetry adapted basis functions of A'  symmetry.
>> There are    87 symmetry adapted basis functions of A"  symmetry.
>> Integral buffers will be    262144 words long.
>>         Raffenetti 2 integral format.
>>  Two-electron integral symmetry is turned on.
>>    174 basis functions,   360 primitive gaussians,   174 cartesian
>> basis functio
>> ns
>>     22 alpha electrons       22 beta electrons
>>        nuclear repulsion energy       201.6692107959 Hartrees.
>>  IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX=  0.200000
>>  ScaDFX=  0.800000  0.720000  1.000000  0.810000
>>  IRadAn=      0 IRanWt=     -1 IRanGd=            0 ICorTp=0
>>  NAtoms=   18 NActive=   18 NUniq=    9 SFac= 5.66D+00 NAtFMM=   60
>> Big=F No density basis found on file   718.
>>  Leave Link  301 at Tue Jul  1 10:10:08 2003, MaxMem=   13107200 cpu:
>>      0.0 (Enter /usr/local/g03/l302.exe)
>>  NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1
>> NCelD=      1
>>          NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
>>  One-electron integrals computed using PRISM.
>>  One-electron integral symmetry used in STVInt
>>  NBasis=   174 RedAO= T  NBF=    87    87
>>  NBsUse=   174 1.00D-06 NBFU=    87    87
>>  Precomputing XC quadrature grid using
>>  IXCGrd= 2 IRadAn=           0 IRanWt=          -1 IRanGd=
>> 0.       NRdTot=    1114 NPtTot=      141812 NUsed=      146862 NTot=
>>      146878 NSgBfM=   173   173   173   173.
>>  Leave Link  302 at Tue Jul  1 10:10:10 2003, MaxMem=   13107200 cpu:
>>      1.8 (Enter /usr/local/g03/l303.exe)
>>  DipDrv:  MaxL=1.
>>  Leave Link  303 at Tue Jul  1 10:10:11 2003, MaxMem=   13107200 cpu:
>>      0.1 (Enter /usr/local/g03/l401.exe)
>>  Harris functional with IExCor=  402 diagonalized for initial guess.
>> ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=1 IRadAn=
>>     1 Acc
>> Des= 1.00D-06
>>  HarFok:  IExCor= 402 AccDes= 1.00D-06 IRadAn=         1 IDoV=1
>>  ScaDFX=  1.000000  1.000000  1.000000  1.000000
>>  Spurious integrated density or basis function:
>>  NE=   44 NElCor=    0 El error=4.35D+01 rel=9.88D-01
>> Tolerance=1.00D-03 Shell    20     absolute error=3.21D-04
>>   Tolerance=1.20D-02 Shell    20       signed error=3.21D-04
>>     Tolerance=1.00D-01 Inaccurate quadrature in CalDSu.
>>  Error termination via Lnk1e in /usr/local/g03/l401.exe at Tue Jul  1
>> 10:10:14 2
>> 003.
>>  Job cpu time:  0 days  0 hours  4 minutes 30.1 seconds.