CHCOOH ( MINI )

Atom atom type charge charge

(MM2) (MM2) (huckel)

C(1) C Epoxy 0 0.109842

C(2) C Carbonyl 0 0.652116

O(3) O Carbonyl 0 -0.479814

O(4) O Epoxy 0 -0.355021

H(5) H 0 0.0364194

H(6) H 0 0.0364582

Warning: Arbitrary dihedral chosen for C-O-O-O [O(9)-O(8)-O(7)-C(2)]

Warning: Arbitrary dihedral chosen for O-O-O-O [O(10)-O(9)-O(8)-O(7)]

Warning: Arbitrary dihedral chosen for O-O-O-O [O(11)-O(10)-O(9)-O(8)]

Warning: Arbitrary dihedral chosen for O-C-C-O [O(12)-C(1)-C(2)-O(7)]

Warning: Stereochemistry ambiguous at C [C(2)]

------------ GAMESS Interface ------------

Model: Untitled-1

GAMESS Job: Minimize (Energy/Geometry) RHF/MINI

Finish @ energy = -141174.728725 Kcal/Mol (-224.976437 Hartrees)

------------------------------------------

Charges
C 0.652 [C(1)]

C -0.355 [C(2)]

O 0.110 [O(3)]

O -0.480 [O(4)]

H 0.036 [H(5)]

H 0.036 [H(6)]

CHCOOH ( MIDI )

Atom atom type charge charge

(MM2) (MM2) (huckel)

C(1) C Epoxy 0 0.0930614

C(2) C Carbonyl 0 0.628486

O(3) O Carbonyl 0 -0.475765

O(4) O Epoxy 0 -0.326979

H(5) H 0 0.0406084

H(6) H 0 0.0405881

Warning: Arbitrary dihedral chosen for C-O-O-O [O(9)-O(8)-O(7)-C(2)]

Warning: Arbitrary dihedral chosen for O-O-O-O [O(10)-O(9)-O(8)-O(7)]

Warning: Arbitrary dihedral chosen for O-O-O-O [O(11)-O(10)-O(9)-O(8)]

Warning: Arbitrary dihedral chosen for O-C-C-O [O(12)-C(1)-C(2)-O(7)]

Warning: Stereochemistry ambiguous at C [C(2)]

------------ GAMESS Interface ------------

Model: Untitled-1

GAMESS Job: Minimize (Energy/Geometry) RHF/MINI

Finish @ energy = -141174.728725 Kcal/Mol (-224.976437 Hartrees)

------------------------------------------

Charges

C 0.652 [C(1)]

C -0.355 [C(2)]

O 0.110 [O(3)]

O -0.480 [O(4)]

H 0.036 [H(5)]

H 0.036 [H(6)]

------------ GAMESS Interface ------------

Model: Untitled-1

GAMESS Job: Minimize (Energy/Geometry) RHF/MIDI

Finish @ energy = -141301.322693 Kcal/Mol (-225.178177 Hartrees)

------------------------------------------

Charges

C 0.628 [C(1)]

C -0.327 [C(2)]

O 0.093 [O(3)]

O -0.476 [O(4)]

H 0.041 [H(5)]

H 0.041 [H(6)]
CHCOOH ( STO-6G )

Atom atom type charge charge

(MM2) (MM2) (huckel)

C(1) C Epoxy 0 0.0785381

C(2) C Carbonyl 0 0.629533

O(3) O Carbonyl 0 -0.473625

O(4) O Epoxy 0 -0.30118

H(5) H 0 0.033369

H(6) H 0 0.0333655

Warning: Arbitrary dihedral chosen for C-O-O-O [O(9)-O(8)-O(7)-C(2)]

Warning: Arbitrary dihedral chosen for O-O-O-O [O(10)-O(9)-O(8)-O(7)]

Warning: Arbitrary dihedral chosen for O-O-O-O [O(11)-O(10)-O(9)-O(8)]

Warning: Arbitrary dihedral chosen for O-C-C-O [O(12)-C(1)-C(2)-O(7)]

Warning: Stereochemistry ambiguous at C [C(2)]

------------ GAMESS Interface ------------

Model: Untitled-1

GAMESS Job: Minimize (Energy/Geometry) RHF/MINI

Finish @ energy = -141174.728725 Kcal/Mol (-224.976437 Hartrees)

------------------------------------------

Charges

C 0.652 [C(1)]

C -0.355 [C(2)]

O 0.110 [O(3)]

O -0.480 [O(4)]

H 0.036 [H(5)]

H 0.036 [H(6)]

------------ GAMESS Interface ------------

Model: Untitled-1

GAMESS Job: Minimize (Energy/Geometry) RHF/MIDI

Finish @ energy = -141301.322693 Kcal/Mol (-225.178177 Hartrees)

------------------------------------------

Charges

C 0.628 [C(1)]

C -0.327 [C(2)]

O 0.093 [O(3)]

O -0.476 [O(4)]

H 0.041 [H(5)]

H 0.041 [H(6)]

------------ GAMESS Interface ------------

Model: Untitled-1

GAMESS Job: Minimize (Energy/Geometry) RHF/STO-6G

Finish @ energy = -141653.652049 Kcal/Mol (-225.73965 Hartrees)

------------------------------------------
Charges

C 0.630 [C(1)]

C -0.301 [C(2)]

O 0.079 [O(3)]

O -0.474 [O(4)]

H 0.033 [H(5)]

H 0.033 [H(6)]