CCL:G: Gaussian output problem

[FyD <fyd-*-q4md-forcefieldtools.org>]

 Sent to CCL by: FyD [fyd()q4md-forcefieldtools.org]
 Dear Maciek,
I do not think **** is a bug; simply in the format you have the room
 for only 4 characters...
We encountered the same "problem" (not really one) in the
 Gaussian
 outputs related to molecular electrostatic potential computation.
 Using Perl, R.E.D. http://q4md-forcefieldtools.org/RED/ (you can
 download the code it is under the GNU General Public License) handles
 that easily using the code below (the code handles $NM molecules; $NC
 conformation & $w reorientations)
- we first calculate the number of MEP points to define the max.
 number of points
    if(/ESP FIT Center/ig){ $nbpoint[$NM]++;}
- then using this max. number of points you can do whatever you need;
 either save in another file with another format or re-build another
 Gaussian output...
I am sure you could follow the same idea: you simply need to find the
 correct filter...
 regards, Francois
 for($NC=1;$NC <=$nbconf[$NM];$NC++){
   for($w=1;$w<=$nbmod[$NM];$w++){
     $nbpoint[$NM]=0;
     open(JOB2LOG,"<JOB2-gau_m$NM-$NC-$w.log");
     foreach (<JOB2LOG>){ if(/ESP FIT Center/ig){ $nbpoint[$NM]++;} }
     close(JOB2LOG);
     format_name ESPO "HEADER";
     open(ESPO,">espot_m$NM-$NC-$w");
     write ESPO;
     $flag1=$flag2=$i=0;
     open(JOB2LOG,"<JOB2-gau_m$NM-$NC-$w.log");
     foreach (<JOB2LOG>){
        if((/Electrostatic Properties /ig)&&(/Atomic Units/ig)){
 $flag1=1; }
        if($flag1 == 1){ $flag2++; }
       if(($flag2 > $nbatoms[$NM]+6)&&($flag2 <
 $nbpoint[$NM]+$nbatoms[$NM]+7)){
           ($charge[$i][$NM])=(split(' '))[2]; $i++;
        }
     }
     close(JOB2LOG);
     $i=0;
     open(JOB2LOG,"<JOB2-gau_m$NM-$NC-$w.log");
     foreach (<JOB2LOG>){
        if(/^       Atomic Center/ig) {
           ($x,$y,$z) = unpack("x32 A10 A10 A10",$_);
           $x=$x/0.529177249;
           $y=$y/0.529177249;
           $z=$z/0.529177249;
           printf ESPO ("
 %16.7E%16.7E%16.7E\n",$x,$y,$z); }
           if(/^      ESP Fit Center/ig) {
              ($x,$y,$z) = unpack("x32 A10 A10 A10",$_);
              $x=$x/0.529177249;
              $y=$y/0.529177249;
              $z=$z/0.529177249;
             printf ESPO
 ("%16.7E%16.7E%16.7E%16.7E\n",$charge[$i][$NM],$x,$y,$z);
              $i++; }
           }
           close(JOB2LOG);
           close(ESPO);
     }
 }
> could you help me with one problem, please? Every time
>  I'm running
>  G03 job I got problem with outputs. The problem is that I cannot
>  extract structures because there are stars **** instead of atom
>  numbers higher than 9999. Have you ever had this problem in your
>  calculation if you had more than 9999 atoms in the system?
>  It looks like this in output:
>   9995          1      20001030      -12.655571   46.600810   32.540627
>   9996          1      20001030      -12.533484   47.134581   33.952118
>   9997          8      20001021        2.441067  -19.529269   31.331119
>   9998          1      20001030        2.813824  -19.307495   32.184450
>   9999          1      20001030        1.933916  -20.325103   31.491166
>   ****          8      20001021       37.587292  -11.572024   28.812192
>   ****          1      20001030       37.333847  -11.927328   27.960694
>   ****          1      20001030       38.095189  -12.272395   29.221488
>   ****          8      20001021       23.735956  -43.072924   13.135294
>   ****          1      20001030       23.388276  -42.182008   13.115359
>   ****          1      20001030       22.974070  -43.624340   13.312930
>  Do you have any suggestions?
>  Thanks in advance