File: ch3ssh.mop

package info (click to toggle)
mopac 23.1.2-1
  • links: PTS, VCS
  • area: main
  • in suites: forky, sid, trixie
  • size: 115,604 kB
  • sloc: f90: 165,274; python: 202; sh: 181; ansic: 85; makefile: 8
file content (18 lines) | stat: -rw-r--r-- 679 bytes parent folder | download | duplicates (3) 
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
 
*
*    -2.317
*
 SYMMETRY PM7
CH3SSH
 H=-0.9 HR=GZ1989
  S     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  C     1.81460827 +1    0.0000000 +0    0.0000000 +0     1     0     0
  H     1.09440088 +1  112.7821282 +1    0.0000000 +0     2     1     0
 XX     1.00000000 +0  138.5451528 +1 -175.2844641 +1     2     1     3
  H     1.09778216 +1   54.9408344 +1   84.9066431 +1     2     4     1
  H     1.09778216 +0   54.9408344 +0  -76.1867402 +1     2     4     1
  S     2.00227620 +1  108.9029583 +1  -65.4578782 +1     1     2     3
  H     1.34037328 +1  106.4540480 +1   87.1701591 +1     7     1     2
 
   5  1    6
   5  2    6