$CONTRL SCFTYP=ROHF RUNTYP=OPTIMIZE MAXIT=120 DFTTYP=B3LYP UNITS=ANGS $END
 $SYSTEM TIMLIM=99999 MEMORY=8000000 $END
 $STATPT HESS=GUESS METHOD=QA OPTTOL=0.00001 NSTEP=999 
         IFREEZ(1)=1,2,3,
                   4,5,6,
                   7,8,9,
                   10,11,12,
                   13,14,15,
                   16,17,18,
                   19,20,21,
                   22,23,24,
                   25,26,27,
                   28,29,30,
                   31,32,33,
                   34,35,36,
                   37,38,39,
                   40,41,42,
                   43,44,45,
                   46,47,48,
                   49,50,51,
                   55,56,57,
                   58,59,60,
                   61,62,63,
                   64,65,66,
                   67,68,69,
                   70,71,72,
                   73,74,75,
                   76,77,78,
                   79,80,81,
                   82,83,84,
                   85,86,87,
                   88,89,90,
                   91,92,93,
                   94,95,96,
                   97,98,99,
                   100,101,102
 $END
 $DATA
*** C:\allan abraham\copper.pdb ***
C1  0
  C   6.0  -2.397   0.785  -0.434
     N311 6
  C   6.0  -1.303  -0.065  -0.231
     N311 6
  C   6.0  -1.413  -1.032   0.787
     N311 6
  C   6.0  -3.557   0.680   0.343
     N311 6
  C   6.0  -3.638  -0.290   1.340
     N311 6
  C   6.0  -2.560  -1.150   1.565
     N311 6
  C   6.0   1.311   0.970   0.836
     N311 6
  C   6.0   2.436   1.077   1.645
     N311 6
  C   6.0   3.519   0.220   1.438
     N311 6
  C   6.0   1.227   0.016  -0.197
     N311 6
  C   6.0   2.326  -0.832  -0.381
     N311 6
  C   6.0   3.466  -0.737   0.428
     N311 6
  C   6.0  -0.026  -0.019  -1.102
     N311 6
  C   6.0  -0.045  -1.264  -2.030
     N311 6
  C   6.0   0.017   1.238  -2.013
     N311 6
  O   8.0  -4.761  -0.455   2.153
     N311 6
  O   8.0   4.620   0.374   2.284
     N311 6
  H   1.0  -2.363   1.547  -1.198
     N311 6
  H   1.0  -0.579  -1.693   0.984
     N311 6
  H   1.0  -4.388   1.354   0.166
     N311 6
  H   1.0  -2.639  -1.891   2.347
     N311 6
  H   1.0   0.472   1.629   1.018
     N311 6
  H   1.0   2.495   1.808   2.439
     N311 6
  H   1.0   2.313  -1.584  -1.156
     N311 6
  H   1.0   4.300  -1.410   0.265
     N311 6
  H   1.0  -0.968  -1.267  -2.611
     N311 6
  H   1.0  -0.006  -2.193  -1.460
     N311 6
  H   1.0   0.793  -1.250  -2.731
     N311 6
  H   1.0   0.955   1.250  -2.569
     N311 6
  H   1.0  -0.037   2.160  -1.432
     N311 6
  H   1.0  -0.801   1.233  -2.735
     N311 6
  H   1.0   5.326  -0.260   2.077
     N311 6
  H   1.0  -5.461   0.182   1.935
     N311 6
  Cu 29.0  -4.727  -1.222   3.302
     SKBJ
 $END