原始输出文件在更多信息中包含以下文本块：
Projecting out rotations and translations
Force Constants (Second Derivatives of the Energy) in [a.u.]
GX1 GY1 GZ1 GX2 GY2
GX1 0.6941232
GY1 0.0187624 0.0156533
GZ1 -0.1175495 -0.0980708 0.6144300
GX2 -0.6074291 -0.0036667 0.0229726 0.6228918
GY2 0.0069881 -0.0013581 0.0085087 0.0023190 0.0014047
GZ2 -0.0437815 0.0085087 -0.0533084 -0.0145287 -0.0088007
GX3 -0.0866941 -0.0150957 0.0945769 -0.0154627 -0.0093070
GY3 -0.0257505 -0.0142952 0.0895621 0.0013477 -0.0000466
GZ3 0.1613309 0.0895621 -0.5611216 -0.0084438 0.0002920
GZ2 GX3 GY3 GZ3
GZ2 0.0551377
GX3 0.0583102 0.1021568
GY3 0.0002920 0.0244027 0.0143418
GZ3 -0.0018293 -0.1528871 -0.0898540 0.5629509
到目前为止，我已经设法隔离了需要的数据以及相关的标题，并使用[grep]和[awk]（如下）将其打印到日志文件中：
#!/bin/bash
rm Hessian.log
for i in *.out
do
grep -H -A16 "Force Constants (Second Derivatives of the Energy)" $i | tail -n +1 | awk ' NR == 2 {printf " "" %10s %10s %10s %10s %10s \n", $2,$3,$4,$5,$6} NR == 3, NR == 11 {printf "%5s %10s %10s %10s %10s %10s\n", $2,$3,$4,$5,$6,$7} ' >> Hessian.log
echo "" >> Hessian.log
done
产生：
GX1 GY1 GZ1 GX2 GY2
GX1 0.6941232
GY1 0.0187624 0.0156533
GZ1 -0.1175495 -0.0980708 0.6144300
GX2 -0.6074291 -0.0036667 0.0229726 0.6228918
GY2 0.0069881 -0.0013581 0.0085087 0.0023190 0.0014047
GZ2 -0.0437815 0.0085087 -0.0533084 -0.0145287 -0.0088007
GX3 -0.0866941 -0.0150957 0.0945769 -0.0154627 -0.0093070
GY3 -0.0257505 -0.0142952 0.0895621 0.0013477 -0.0000466
GZ3 0.1613309 0.0895621 -0.5611216 -0.0084438 0.0002920
GZ2 GX3 GY3 GZ3
GZ2 0.0551377
GX3 0.0583102 0.1021568
GY3 0.0002920 0.0244027 0.0143418
GZ3 -0.0018293 -0.1528871 -0.0898540 0.5629509
但是，我试图移动最后四行，以便它们位于上面数据旁边的列中，并且其各自的标题（GZ2，GX3，GY3，GZ3）与其他标题位于同一行。简单地说，结果输出应该是9 * 9的数据矩阵，每一列和每一行都带有标签（如下所示）。
GX1 GY1 GZ1 GX2 GY2 GZ2 GX3 GY3 GZ3
GX1 0.6941232
GY1 0.0187624 0.0156533
GZ1 -0.1175495 -0.0980708 0.6144300
GX2 -0.6074291 -0.0036667 0.0229726 0.6228918
GY2 0.0069881 -0.0013581 0.0085087 0.0023190 0.001404
GZ2 -0.0437815 0.0085087 -0.0533084 -0.0145287 -0.0088007 0.0551377
GX3 -0.0866941 -0.0150957 0.0945769 -0.0154627 -0.0093070 0.0583102 0.1021568
GY3 -0.0257505 -0.0142952 0.0895621 0.0013477 -0.0000466 0.0002920 0.0244027 0.0143418
GZ3 0.1613309 0.0895621 -0.5611216 -0.0084438 0.0002920 -0.0018293 -0.1528871 -0.0898540 0.5629509
只需将特定的行和列分配为变量，然后使用echo将它们串联起来，就可以解决我自己的问题，当您知道答案时就很简单！
#!/bin/bash
cd FREQ/HF
rm Hessian.log
for i in *.out
do
grep -H -A16 "Force Constants (Second Derivatives of the Energy)" $i | tail -n +1 >> Hessian.tmp
x=`awk ' NR == 2 {printf " "" %10s %10s %10s %10s %10s \n", $2,$3,$4,$5,$6}' Hessian.tmp`
y=`awk ' NR == 12 {printf "%10s %10s %10s %10s \n", $2,$3,$4,$5}' Hessian.tmp`
a=`awk ' NR == 8 { printf "%5s %10s %10s %10s %10s %10s\n", $2,$3,$4,$5,$6,$7} ' Hessian.tmp`
b=`awk ' NR == 9 { printf "%5s %10s %10s %10s %10s %10s\n", $2,$3,$4,$5,$6,$7} ' Hessian.tmp`
c=`awk ' NR == 10 { printf "%5s %10s %10s %10s %10s %10s\n", $2,$3,$4,$5,$6,$7} ' Hessian.tmp`
d=`awk ' NR == 11 { printf "%5s %10s %10s %10s %10s %10s\n", $2, $3,$4,$5,$6,$7} ' Hessian.tmp`
e=`awk ' NR == 13 { printf "%10s", $3} ' Hessian.tmp`
f=`awk ' NR == 14 { printf "%10s %10s", $3, $4} ' Hessian.tmp`
g=`awk ' NR == 15 { printf "%10s %10s %10s", $3, $4,$5} ' Hessian.tmp`
h=`awk ' NR == 16 { printf "%10s %10s %10s %10s", $3, $4, $5,$6} ' Hessian.tmp`
echo "$x $y" >> Hessian.log
awk '
NR == 3, NR == 7 {printf "%5s %10s %10s %10s %10s %10s\n", $2,$3,$4,$5,$6,$7} ' Hessian.tmp >> Hessian.log
echo "$a $e" >> Hessian.log
echo "$b $f" >> Hessian.log
echo "$c $g" >> Hessian.log
echo "$d $h" >> Hessian.log
rm Hessian.tmp
echo "" >> Hessian.log
done
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