[CHM 331] Rigid scan example

[Andrew J. Pounds]

  Here is a copy of the file we used in class a week or so ago.

%mem=100mb
%chk=dcescan.chk
#P hf/3-21G* scan

Rigid PES scan done using optimized geometry

0 1
xx
cl   1 clxx2
  c    2 ccl3        1 cclxx3
  c    3 cc4         2 cccl4         1 fix1
cl    4 clc5        3 clcc5         2 rot
  h    3 hc6         2 hccl6         1 fix2
  h    3 hc7         2 hccl7         1 fix3
  h    4 hc8         3 hcc8          7 rot
  h    4 hc9         3 hcc9          6 rot

ccl3        1.809029
cc4         1.525505
cccl4       108.734
clc5        1.810784
clcc5       108.878
hc6         1.0755
hccl6       107.627
hc7         1.0755
hccl7       107.627
hc8         1.0755
hcc8        111.402
hc9         1.0755
hcc9        111.402
fix1        180.0
fix2        -60.0
fix3         60.0
clxx2         1.0
cclxx3      109.0
rot         0.0 36 10.0



-- 
Andrew J. Pounds, Ph.D.  (pounds at theochem.mercer.edu)
Associate Professor of Chemistry and Computer Science
Mercer University,  Macon, GA 31207   (478) 301-5627