File: ch4.bs

package info (click to toggle)
xbs 0-10
  • links: PTS
  • area: main
  • in suites: bullseye, buster, stretch
  • size: 452 kB
  • ctags: 328
  • sloc: ansic: 2,758; csh: 55; makefile: 19; perl: 15
file content (23 lines) | stat: -rw-r--r-- 695 bytes parent folder | download | duplicates (9) 
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* Saved Tue Nov 14 13:45:05 1995 from ../xbs-bw/ch4.bs

atom      C       0.000      0.000      0.000 
atom      H       1.155      1.155      1.155 
atom      H      -1.155     -1.155      1.155 
atom      H       1.155     -1.155     -1.155 
atom      H      -1.155      1.155     -1.155 

spec      C      1.000   0.7
spec      H      0.700   1.00 

bonds     C     C    0.000    4.000    0.109   1.00 
bonds     C     H    0.000    3.400    0.109   1.00 
bonds     H     H    0.000    2.800    0.109   1.00 

tmat  1.000  0.000  0.000  0.000  1.000  0.000  0.000  0.000  1.000
dist    12.000
inc      5.000
scale   20.000
rfac 1.00
bfac 1.00
pos    0.000    0.000
switches 1 0 1 0 0 1 1 0 0