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***, divinylbenzene geom opt
gprint,basis,orbital
gthresh,thrgrad=0.0002
basis=sto-3g
symmetry,nosym
geometry={angstrom;
Q1
c 1 cxx2
c 1 cxx3 2 60.000
c 1 cxx4 3 60.000 2 180.000
c 1 cxx2 4 60.000 3 180.000
c 1 cxx3 5 60.000 4 180.000
c 1 cxx4 6 60.000 5 180.000
c 2 cc8 3 ccc8 4 180.000
c 5 cc8 6 ccc8 7 180.000
h 7 hc10 2 hcc10 1 180.000
h 4 hc10 5 hcc10 1 180.000
h 3 hc12 2 hcc12 1 180.000
h 6 hc12 5 hcc12 1 180.000
c 8 cc14 2 ccc14 3 180.000
c 9 cc14 5 ccc14 6 180.000
h 8 hc16 2 hcc16 3 0.000
h 9 hc16 5 hcc16 6 0.000
h 15 hc18 9 hcc18 5 180.000
h 14 hc18 8 hcc18 2 180.000
h 15 hc20 9 hcc20 5 0.000
h 14 hc20 8 hcc20 2 0.000
}
cxx2= 1.430000
cxx3= 1.403000
cxx4= 1.409000
cc8= 1.450000
ccc8= 120.000
hc10= 1.097000
hcc10= 120.000
hc12= 1.098720
hcc12= 120.000
cc14= 1.342300
ccc14= 120.000
hc16= 1.100000
hcc16= 120.000
hc18= 1.096600
hcc18= 109.471
hc20= 1.095900
hcc20= 126.000
optg,procedure=rundft
rundft={ks,b3lyp}
ks,b3lyp;
orbprint,9999
pop
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