File: ch3shr.mop

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mopac 23.1.2-1
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  • size: 115,604 kB
  • sloc: f90: 165,274; python: 202; sh: 181; ansic: 85; makefile: 8
file content (13 lines) | stat: -rw-r--r-- 541 bytes parent folder | download | duplicates (3) 
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*
*    -5.134
*
 GNORM=500 PM7
Thiomethanol
 GR=RWK1955 <C-S> <S-H> <H-S-C> < > < > <H-C-S-H>
  S     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  C     1.81800000 +1    0.0000000 +0    0.0000000 +0     1     0     0
  H     1.32900000 +1  100.3000000 +1    0.0000000 +0     1     2     0
  H     1.09604200 +1  107.0602170 +1  180.0000000 +1     2     1     3
  H     1.09419500 +1  112.7686090 +1  -61.3289380 +1     2     1     3
  H     1.09421100 +1  112.7487010 +1   61.2924940 +1     2     1     3