GUESSがヒュッケルでよいのかなぁ？と。走らせてみたいだけなのでまぁよしとする。

 $contrl scftyp=rhf runtyp=energy $end
 $system mwords=4 $end
 $basis gbasis=n31 ngauss=6 ndfunc=1 npfunc=1 $end
 $guess guess=HUCKEL norb=16 $end
 $scf nconv=8 $end
 $svp nvlpl=3 rhoiso=0.001 dielst=78.304 nptleb=1202 $end
 $data
CH3CONH2 cgz geometry RHF/6-31G(d,p)
C1
C 6.0 1.361261 -0.309588 -0.000262
C 6.0 -0.079357 0.152773 -0.005665
H 1.0 1.602076 -0.751515 0.962042
H 1.0 1.537200 -1.056768 -0.767127
H 1.0 2.002415 0.542830 -0.168045
O 8.0 -0.387955 1.310027 0.002284
N 7.0 -1.002151 -0.840834 -0.011928
H 1.0 -1.961646 -0.589397 0.038911
H 1.0 -0.752774 -1.798630 0.035006
 $end

結果

   SVPE   SOLVATION METHOD ENERGIES
 ----------------------------------
 SOLUTE INTERNAL ENERGY          = -207.98571642
   [SURFACE POLARIZATION ENERGY] =   -0.02089990 (  -13.11489 KCAL/MOL )
   [VOLUME  POLARIZATION ENERGY] =    0.00033438 (    0.20982 KCAL/MOL )
   [VOL POL  OUTER LAYER ENERGY] =    0.00000212 (    0.00133 KCAL/MOL )
 REACTION FIELD FREE ENERGY      =   -0.02056552 (  -12.90506 KCAL/MOL )
 TOTAL FREE ENERGY IN SOLUTION   = -208.00628195

すぐできる 量子化学計算ビギナーズマニュアル (KS化学専門書)

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