gHCCCH2CH2Cl rc MP2/aug-cc-pVTZ
0 1
H
C,1,B1
C,2,B2,1,A1
Cl,2,B3,1,A2,3,D1,0
H,2,B4,1,A3,3,D2,0
H,3,B5,2,A4,1,D3,0
H,3,B6,2,A5,1,D4,0
C,3,B7,2,A6,1,D5,0
C,8,B8,3,A7,1,D6,0
H,9,B9,8,A8,1,D7,0
Variables:
B1=1.08670323
B2=1.5195
B3=1.7809
B4=1.08649377
B5=1.09102332
B6=1.09319107
B7=1.4585
B8=1.2043
B9=1.06189469
A1=110.64140288
A2=106.86249139
A3=109.81182353
A4=109.27326409
A5=107.95431674
A6=112.56819251
A7=178.91088864
A8=179.57376636
D1=-121.15528678
D2=123.13446943
D3=-61.58764397
D4=54.96677978
D5=175.94353441
D6=-20.84826283
D7=110.8364039
1 2 3 4 5 6 7 8 9 10 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
****
H
P 1 1.00
1.500000000 1.00000000
P 1 1.00
0.375000000 1.00000000
****
