CF3CHCl2 rc MP2/aug-cc-pVTZ
0 1
C
C,1,B1
F,1,B2,2,A1
F,1,B3,2,A2,3,D1,0
F,1,B4,2,A3,3,D2,0
H,2,B5,1,A4,4,D3,0
Cl,2,B6,1,A5,4,D4,0
Cl,2,B7,1,A6,4,D5,0
Variables:
B1=1.5272
B2=1.3309
B3=1.3309
B4=1.3238
B5=1.08557323
B6=1.7568
B7=1.7568
A1=109.75807341
A2=109.75807341
A3=112.33206095
A4=108.25493206
A5=109.84845954
A6=109.84845954
D1=118.3209713
D2=-120.83951435
D3=59.16048565
D4=177.39216657
D5=-59.07119527
1,2,3,4,5,6,7,8,0
TZV
****
Cl
D 1 1.00
3.00000000 1.00000000
D 1 1.00
0.750000000 1.00000000
D 1 1.00
0.187500000 1.00000000
F 1 1.00
0.700000000 1.00000000
****
C
D 1 1.00
2.50400000 1.00000000
D 1 1.00
0.626000000 1.00000000
D 1 1.00
0.156500000 1.00000000
F 1 1.00
0.800000000 1.00000000
****
F
D 1 1.00
7.00000000 1.00000000
D 1 1.00
1.75000000 1.00000000
D 1 1.00
0.437500000 1.00000000
F 1 1.00
1.85000000 1.00000000
****
H
P 1 1.00
1.500000000 1.00000000
P 1 1.00
0.375000000 1.00000000
****
