The auxiliary information is a very compact form of the results of a
calculation in a primitive mark-up language. This file is intended for use by
other programs. An example of the auxiliary file for water is given below.
No explanation is necessary: the file is intended to be self-discriptive.
START OF MOPAC FILE
####################################
# #
# Start of Input data #
# #
####################################
MOPAC_VERSION=MOPAC2007.7.150W
DATE="Mon Jun 4 12:15:37 2007"
METHOD=PM6
TITLE=" Water"
KEYWORDS=" SYMMETRY"
ATOM_EL[0003]=
O H H
ATOM_X:ANGSTROMS[0009]=
0.0000 0.0000 0.0000
0.6018 0.7647 0.0000
0.6018 -0.7647 0.0000
AO_ATOMINDEX[0006]=
1 1 1 1 2 3
ATOM_SYMTYPE[0006]=
S PX PY PZ S S
AO_ZETA[0006]=
5.4218 2.2710 2.2710 2.2710 1.2686 1.2686
ATOM_PQN[0006]=
2 2 2 2 1 1
NUM_ELECTRONS=0008
EMPIRICAL_FORMULA="H2 O"
####################################
# #
# Geometry optimization #
# #
####################################
HEAT_OF_FORM_UPDATED:KCAL/MOL=-0.540108D+02
GRADIENT_UPDATED:KCAL/MOL/ANG=+0.210682D+02
ATOM_X_UPDATED:ANGSTROMS[0009]=
0.0000 0.0000 0.0000
0.6018 0.7647 0.0000
0.6018 -0.7647 0.0000
HEAT_OF_FORM_UPDATED:KCAL/MOL=-0.542600D+02
GRADIENT_UPDATED:KCAL/MOL/ANG=+0.893385D+01
ATOM_X_UPDATED:ANGSTROMS[0009]=
0.0000 0.0000 0.0000
0.5693 0.7558 0.0000
0.5693 -0.7558 0.0000
HEAT_OF_FORM_UPDATED:KCAL/MOL=-0.543026D+02
GRADIENT_UPDATED:KCAL/MOL/ANG=+0.225094D+01
ATOM_X_UPDATED:ANGSTROMS[0009]=
0.0000 0.0000 0.0000
0.5641 0.7630 0.0000
0.5641 -0.7630 0.0000
HEAT_OF_FORM_UPDATED:KCAL/MOL=-0.543063D+02
GRADIENT_UPDATED:KCAL/MOL/ANG=+0.144932D+00
ATOM_X_UPDATED:ANGSTROMS[0009]=
0.0000 0.0000 0.0000
0.5610 0.7655 0.0000
0.5610 -0.7655 0.0000
####################################
# #
# Final SCF results #
# #
####################################
HEAT_OF_FORMATION:KCAL/MOL=-0.543063D+02
ENERGY_ELECTRONIC:EV=-0.458386D+03
ENERGY_NUCLEAR:EV=+0.139308D+03
POINT_GROUP=C2v
DIPOLE:DEBYE=+0.206870D+01
AREA:SQUARE ANGSTROMS=+0.424512D+02
VOLUME:CUBIC ANGSTROMS=+0.251444D+02
ATOM_X_OPT:ANGSTROMS[0009]=
0.0000 0.0000 0.0000
0.5610 0.7655 0.0000
0.5610 -0.7655 0.0000
ATOM_CHARGES[0003]=
-0.61867 +0.30933 +0.30933
OVERLAP_MATRIX[000021]=
# Lower half triangle only
1.0000 0.0000 1.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000
0.1618 0.2330 0.3180 0.0000 1.0000 0.1618 0.2330 -0.3180 0.0000 0.2333
1.0000
EIGENVECTORS[000036]=
-0.8288 -0.2451 0.0000 0.0000 -0.3556 -0.3556 0.0000 0.0000 0.8129 0.0000
0.4118 -0.4118 0.4394 -0.8417 0.0000 0.0000 -0.2220 -0.2220 0.0000 0.0000
0.0000 1.0000 0.0000 0.0000 0.3463 0.4812 0.0000 0.0000 -0.5694 -0.5694
0.0000 0.0000 0.5824 0.0000 -0.5748 0.5748
TOTAL_DENSITY_MATRIX[000021]=
# Lower half triangle only
1.7601 -0.3333 1.5370 0.0000 0.0000 1.3216 0.0000 0.0000 0.0000 2.0000
0.3944 0.5480 0.6695 0.0000 0.6907 0.3944 0.5480 -0.6695 0.0000 0.0123
0.6907
M.O.SYMMETRY_LABELS[0006]=
1a1 1b2 2a1 1b1 3a1 2b2
EIGENVALUES[0006]=
-30.402 -18.983 -14.111 -11.905 4.067 6.038
MOLECULAR_ORBITAL_OCCUPANCIES[00006]=
2.0000 2.0000 2.0000 2.0000 0.0000 0.0000