Counterpoise problem of Gaussian03
- From: "GAO Yi" <chgy)at(ust.hk>
- Subject: Counterpoise problem of Gaussian03
- 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.