Using again the AM1 water optimization as an example, the results of the AM1 optimization
will be stored in a file with the same name as the input file, but ending in .out.
The first part of the ouptut file reminds you of the program version:
*******************************************************************************
** MOPAC (PUBLIC DOMAIN) **
*******************************************************************************
AM1 CALCULATION RESULTS
*******************************************************************************
* MOPAC: VERSION 7.00 CALC'D. Wed Jun 25 11:12:18 2003
* T= - A TIME OF 48.0 HOURS REQUESTED
* DUMP=N - RESTART FILE WRITTEN EVERY 3600.0 SECONDS
* EF - USE EF ROUTINE FOR MINIMUM SEARCH
* AM1 - THE AM1 HAMILTONIAN TO BE USED
* PRECISE - CRITERIA TO BE INCREASED BY 100 TIMES
***********************************************************************040BY040
After this header lines, the keywords are again listed together with various representations
of the structure of the system:
AM1 PRECISE EF T=48H
test3 AM1 optimization of water
ATOM CHEMICAL BOND LENGTH BOND ANGLE TWIST ANGLE
NUMBER SYMBOL (ANGSTROMS) (DEGREES) (DEGREES)
(I) NA:I NB:NA:I NC:NB:NA:I NA NB NC
1 O
2 H 1.00000 * 1
3 H 1.00000 * 105.00000 * 1 2
CARTESIAN COORDINATES
NO. ATOM X Y Z
1 O .0000 .0000 .0000
2 H 1.0000 .0000 .0000
3 H -.2588 .9659 .0000
MOLECULAR POINT GROUP : C2V
The parameters used in the AM1 calculations for the elements O and H are those given in
the following two literature citations:H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) O: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985)Details pertaining to the geometry optimization are subsequently listed only briefly. In particular there is no information on partially optimized structures. In the current example, the geometry optimization is complete after 7 optimization cycles. At this point both the SCF as well as the geometry optimization criteria are fulfilled.
RHF CALCULATION, NO. OF DOUBLY OCCUPIED LEVELS = 4
INTERATOMIC DISTANCES
0
O 1 H 2 H 3
------------------------------------------
O 1 .000000
H 2 1.000000 .000000
H 3 1.000000 1.586707 .000000
DIAGONAL MATRIX USED AS START HESSIAN
CYCLE: 1 TIME: .00 TIME LEFT: 172800.0 GRAD.: 54.071 HEAT:-57.64871
CYCLE: 2 TIME: .00 TIME LEFT: 172800.0 GRAD.: 2.569 HEAT:-59.22653
CYCLE: 3 TIME: .00 TIME LEFT: 172800.0 GRAD.: 1.369 HEAT:-59.23409
CYCLE: 4 TIME: .00 TIME LEFT: 172800.0 GRAD.: 1.111 HEAT:-59.23926
CYCLE: 5 TIME: .00 TIME LEFT: 172800.0 GRAD.: .371 HEAT:-59.24072
CYCLE: 6 TIME: .00 TIME LEFT: 172800.0 GRAD.: .051 HEAT:-59.24078
CYCLE: 7 TIME: .00 TIME LEFT: 172800.0 GRAD.: .001 HEAT:-59.24079
RMS GRADIENT = .00141 IS LESS THAN CUTOFF = .05000
-------------------------------------------------------------------------------
AM1 PRECISE EF T=48H
test3 AM1 optimization of water
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
The most important energetic parameters are then listed in the output file
together with the overall CPU time needed for the calculation.
AM1 CALCULATION
VERSION 7.00
Wed Jun 25 11:12:18 2003
FINAL HEAT OF FORMATION = -59.24079 KCAL
TOTAL ENERGY = -348.56254 EV
ELECTRONIC ENERGY = -493.26959 EV
CORE-CORE REPULSION = 144.70704 EV
IONIZATION POTENTIAL = 12.46417
NO. OF FILLED LEVELS = 4
MOLECULAR WEIGHT = 18.015
SCF CALCULATIONS = 8
COMPUTATION TIME = .000 SECONDS
The output file then contains the optimized molecular structure
ATOM CHEMICAL BOND LENGTH BOND ANGLE TWIST ANGLE
NUMBER SYMBOL (ANGSTROMS) (DEGREES) (DEGREES)
(I) NA:I NB:NA:I NC:NB:NA:I NA NB NC
1 O
2 H .96127 * 1
3 H .96127 * 103.53103 * 1 2
INTERATOMIC DISTANCES
0
O 1 H 2 H 3
------------------------------------------
O 1 .000000
H 2 .961267 .000000
H 3 .961267 1.510121 .000000
MOLECULAR POINT GROUP : C2V
as well as further information on the electronic stucture of the system
EIGENVALUES
-36.42411 -18.19965 -14.95262 -12.46417 4.41831 6.19152
NET ATOMIC CHARGES AND DIPOLE CONTRIBUTIONS
ATOM NO. TYPE CHARGE ATOM ELECTRON DENSITY
1 O -.3827 6.3827
2 H .1914 .8086
3 H .1914 .8086
DIPOLE X Y Z TOTAL
POINT-CHG. .677 .859 .000 1.094
HYBRID .475 .602 .000 .767
SUM 1.151 1.461 .000 1.860
CARTESIAN COORDINATES
NO. ATOM X Y Z
1 O .0000 .0000 .0000
2 H .9613 .0000 .0000
3 H -.2249 .9346 .0000
ATOMIC ORBITAL ELECTRON POPULATIONS
1.86274 1.24275 1.27722 2.00000 .80865 .80865
TOTAL CPU TIME: .00 SECONDS
The program has finnished successfully if the output file ends in== MOPAC DONE ==
last changes: 29.11.2004, HZ questions & comments to: zipse@cup.uni-muenchen.de