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I have a file that looks like this:

%chk=M24009.chk
# mp2/cc-pVTZ

M24009

0 1
 C            0.000000000     1.389600000     0.000000000 
 C            0.000000000    -1.389600000     0.000000000 
 C            1.207900000     0.694800000     0.000000000 
 C           -1.207900000     0.694800000     0.000000000 
 C           -1.207900000    -0.694800000     0.000000000 
 C            1.207900000    -0.694800000     0.000000000 
 C            0.000000000    -4.587500000     4.200000000 
 C            0.000000000    -7.412500000     4.200000000 
 C            1.207900000    -5.293800000     4.200000000 
 C           -1.207900000    -5.293800000     4.200000000 
 C           -1.207900000    -6.706200000     4.200000000 
 C            1.207900000    -6.706200000     4.200000000 
 F            0.000000000     2.730000000     0.000000000 
 F            2.149700000     1.365000000     0.000000000 
 F           -2.149700000     1.365000000     0.000000000 
 F           -2.149700000    -1.365000000     0.000000000 
 F            2.149700000    -1.365000000     0.000000000 
 F            0.000000000    -2.730000000     0.000000000 
 Br           0.000000000    -2.663100000     4.200000000 
 Br           2.149700000    -4.331600000     4.200000000 
 Br          -2.149700000    -4.331600000     4.200000000 
 Br          -2.149700000    -7.668400000     4.200000000 
 Br           2.149700000    -7.668400000     4.200000000 
 Br           0.000000000    -9.336900000     4.200000000 

I would like to get rid of the line that begins with #. Given the use of the # in scripting, I am having problems figuring out how to remove lines that start with it.

I am aware that sed can do something similar to this using:

sed '/^P/d' fname.gjf > fname.xyz

which would remove all lines beginning with P.

I just don't know how to call in the # character as the character the line starts with.

Desired output:

%chk=M24009.chk

M24009

0 1
 C            0.000000000     1.389600000     0.000000000 
 C            0.000000000    -1.389600000     0.000000000 
 C            1.207900000     0.694800000     0.000000000 
 C           -1.207900000     0.694800000     0.000000000 
 C           -1.207900000    -0.694800000     0.000000000 
 C            1.207900000    -0.694800000     0.000000000 
 C            0.000000000    -4.587500000     4.200000000 
 C            0.000000000    -7.412500000     4.200000000 
 C            1.207900000    -5.293800000     4.200000000 
 C           -1.207900000    -5.293800000     4.200000000 
 C           -1.207900000    -6.706200000     4.200000000 
 C            1.207900000    -6.706200000     4.200000000 
 F            0.000000000     2.730000000     0.000000000 
 F            2.149700000     1.365000000     0.000000000 
 F           -2.149700000     1.365000000     0.000000000 
 F           -2.149700000    -1.365000000     0.000000000 
 F            2.149700000    -1.365000000     0.000000000 
 F            0.000000000    -2.730000000     0.000000000 
 Br           0.000000000    -2.663100000     4.200000000 
 Br           2.149700000    -4.331600000     4.200000000 
 Br          -2.149700000    -4.331600000     4.200000000 
 Br          -2.149700000    -7.668400000     4.200000000 
 Br           2.149700000    -7.668400000     4.200000000 
 Br           0.000000000    -9.336900000     4.200000000 

0 Answers0