optimized structure. ~re(CCl) is given in parentheses.
Cl
C,1,B1
C,2,B2,1,A1
H,3,B3,2,A2,1,D1,0
H,2,B4,1,A3,3,D2,0
N,3,B5,2,A4,1,D3,0
O,6,B6,3,A5,2,D4,0
H,7,B7,6,A6,3,D5,0
Cl,2,B8,1,A7,3,D6,0
Variables:
B1=1.77103176 (1.7755)
B2=1.48349777
B3=1.08625926
B4=1.08404765
B5=1.27697381
B6=1.38645766
B7=0.96176652
B8=1.77103176 (1.7755)
A1=109.74655493
A2=120.00964169
A3=107.98741492
A4=116.69029231
A5=111.07350018
A6=102.60483886
A7=110.46731597
D1=60.78668516
D2=-120.97227611
D3=-119.21331484
D4=180.
D5=180.
D6=121.14036188
