[cclib-users] read the log file after HESSIAN calculation by GAMESS

[Chengju W. <fra...@gm...>]

*Hi, everyone.*
*
*
*I'm new to cclib. I just found a 'problem' with cclib. *
*
*
*After run this n_water.inp*

*!   File created by MacMolPlt 7.4.2*
* $CONTRL SCFTYP=RHF RUNTYP=HESSIAN MAXIT=60 MULT=1 $END*
* $SYSTEM TIMLIM=525600 MWORDS=9000 $END*
* $BASIS GBASIS=N31 NGAUSS=6 NDFUNC=1 $END*
* $SCF DIRSCF=.TRUE. $END*
* $STATPT OPTTOL=0.0001 NSTEP=2000 HSSEND=.t. PROJCT=.FALSE. $END*
* $FORCE METHOD=ANALYTIC VIBANL=.TRUE. $END*
* $DATA*
*Test run of H2O*
*CNV 2*
*
*
*O     8.0     0.00000     0.00000     0.00000*
*H     1.0    -0.75800     0.00000     0.54500*
* $END*

*I tried to open the log file using GaussSum, I got this message"cclib has
problems parsing n_water.log. If you .....".*
*
*
*Then I go to Python to call cclib directly, I got this*
*
*
*>>> from cclib.parser import ccopen*
*>>> p=ccopen("n_water.log")*
*>>> date=p.parse()*
*[GAMESS n_water.log INFO] Creating attribute atomcoords[]*
*[GAMESS n_water.log INFO] Creating attribute atomnos[]*
*[GAMESS n_water.log INFO] Creating attribute gbasis[]*
*[GAMESS n_water.log INFO] Creating attribute nbasis: 19*
*[GAMESS n_water.log INFO] Creating attribute charge: 0*
*[GAMESS n_water.log INFO] Creating attribute mult: 1*
*[GAMESS n_water.log INFO] Creating attribute homos[]*
*[GAMESS n_water.log INFO] Creating attribute natom: 3*
*[GAMESS n_water.log INFO] Creating attribute scftargets[]*
*[GAMESS n_water.log INFO] Creating attribute scfvalues[]*
*[GAMESS n_water.log INFO] Creating attribute scfenergies[]*
*[GAMESS n_water.log INFO] Creating attribute moenergies[]*
*[GAMESS n_water.log INFO] Creating attribute mosyms[]*
*[GAMESS n_water.log INFO] Creating attribute nmo: 19*
*[GAMESS n_water.log INFO] Creating attribute mocoeffs[]*
*[GAMESS n_water.log INFO] Creating attribute atombasis[]*
*[GAMESS n_water.log INFO] Creating attribute aonames[]*
*[GAMESS n_water.log INFO] Creating attribute vibfreqs[]*
*[GAMESS n_water.log INFO] Creating attribute vibirs[]*
*[GAMESS n_water.log INFO] Creating attribute vibdisps[]*
*[GAMESS n_water.log WARNING] This is not a stationary point on the
molecularPES.*
* The vibrational analysis is not valid.*
*Traceback (most recent call last):*
*  File "<stdin>", line 1, in ?*
*  File "/usr/lib/python2.4/site-packages/cclib/parser/logfileparser.py",
line 22*
*1, in parse*
*    self.extract(inputfile, line)*
*  File "/usr/lib/python2.4/site-packages/cclib/parser/gamessparser.py",
line 528*
*, in extract*
*    newfreq.append(float(x))*
*ValueError: invalid literal for float(): MASSES*

*Thank you for your suggestion to read my log file w/ cclib.*
*
*
*Best and happy holidays!*
*
*
*Frank*