CH32GeCl2 heavy atom ro Ottaviani et al 2007
with CH and GeCH B3LYP/6-311++G(d,p) partial opt
0 1
Ge
C,1,B1
C,1,B2,2,A1
Cl,1,B3,2,A2,3,D1,0
Cl,1,B4,2,A3,3,D2,0
H,2,B5,1,A4,3,D3,0
H,2,B6,1,A5,3,D4,0
H,2,B7,1,A6,3,D5,0
H,3,B8,1,A7,2,D6,0
H,3,B9,1,A8,2,D7,0
H,3,B10,1,A9,2,D8,0
Variables:
B1=1.930
B2=1.930
B3=2.141
B4=2.141
B5=1.09027932
B6=1.09187517
B7=1.09187517
B8=1.09027932
B9=1.09187517
B10=1.09187517
A1=117.0
A2=108.17332324
A3=108.17332324
A4=109.8703045
A5=109.82224771
A6=109.82224771
A7=109.8703045
A8=109.82224771
A9=109.82224771
D1=122.39029334
D2=-122.39029334
D3=180.
D4=60.06914901
D5=-60.06914901
D6=-180.
D7=60.06914901
D8=-60.06914901
1,2,3,4,5,6,7,8,9,10,11,0
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
****
Ge
D 1 1.00 0.000000000000
0.6840000000D+00 0.1000000000D+01
D 1 1.00 0.000000000000
0.2280000000D+00 0.1000000000D+01
D 1 1.00 0.000000000000
0.7600000000D-01 0.1000000000D+01
F 1 1.00 0.000000000000
0.3500000000D+00 0.1000000000D+01
****
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
****
H
P 1 1.00
1.500000000 1.00000000
P 1 1.00
0.375000000 1.00000000
****
