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ProzacR

VD10SHZn_2.inp

Feb 9th, 2015
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  1. ! File created by the GAMESS Input Deck Generator Plugin for Avogadro
  2. $CONTRL SCFTYP=ROHF RUNTYP=OPTIMIZE MULT=1 DFTTYP=B3LYP nzvar=1
  3. maxit=60 icharg=+1 $END
  4. $basis gbasis=n31 ngauss=6 ndfunc=1 $end
  5. $SYSTEM TIMLIM=525600 mwords=140 $END
  6. $STATPT NSTEP=100 npun=-2 nprt=-2 $END
  7. $SCF DIRSCF=.TRUE. FDIFF=.F. $END
  8. $ZMAT IFZMAT(1)= 1, 1,7, 2,1,7,5, 3,1,7,5,4
  9. fvalue(1)=2.12, 110.2, -85.5 dlc=.t. auto=.t. $END
  10. $DATA
  11. with Zn
  12. C1
  13. ZN 30.0 -6.7420000000 -1.7630000000 15.3470000000
  14. F 9.0 -4.0140000000 0.3510000000 14.5360000000
  15. C 6.0 -4.5860000000 1.5920000000 14.6030000000
  16. C 6.0 -5.4380000000 2.0160000000 15.6220000000
  17. S 16.0 -5.8670000000 0.8760000000 16.9320000000
  18. O 8.0 -5.3930000000 1.1610000000 18.3190000000
  19. N 7.0 -5.3050000000 -0.7640000000 16.5360000000
  20. O 8.0 -7.4160000000 0.9550000000 16.8940000000
  21. C 6.0 -6.0320000000 3.2900000000 15.5680000000
  22. F 9.0 -6.8400000000 3.7000000000 16.5520000000
  23. C 6.0 -5.7290000000 4.1660000000 14.5340000000
  24. F 9.0 -6.2850000000 5.3960000000 14.6220000000
  25. C 6.0 -4.2940000000 2.4980000000 13.5790000000
  26. F 9.0 -3.4690000000 2.1010000000 12.6010000000
  27. C 6.0 -4.8440000000 3.7560000000 13.5200000000
  28. S 16.0 -4.2910000000 4.6870000000 12.0540000000
  29. H 1.0 -4.4258800000 -0.7038500000 16.0222600000
  30. H 1.0 -3.4325300000 3.9216200000 11.3281800000
  31. $END
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