MOPAC2012
RM1 is a feature of MOPAC2012
MOPAC2012 is now available, free for academics, from http://openmopac.net.
If you qualify for Academic not-for-profit use request a password and download.
How to use RM1 in MOPAC2012:
Prepare an input data file and simply use the RM1 keyword, as shown in the next tab (.mop).
RM1 Formaldehyde C 0.000000 1 0.000000 1 0.000000 1 0 0 0 O 1.293127 1 0.000000 1 0.000000 1 1 0 0 H 1.032000 1 170.611345 1 0.000000 1 1 2 0 H 1.032000 1 94.694328 1 180.025623 1 1 2 3
SUMMARY OF RM1 CALCULATION, Site No: 6211 MOPAC2012 (Version: 12.310L) Thu Nov 22 13:23:26 2012 No. of days left = 349 Empirical Formula: C H2 O = 4 atoms RM1 Formaldehyde GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF). SCF FIELD WAS ACHIEVED HEAT OF FORMATION = -29.51272 KCAL/MOL = -123.48121 KJ/MOL TOTAL ENERGY = -469.62079 EV ELECTRONIC ENERGY = -863.15339 EV CORE-CORE REPULSION = 393.53260 EV GRADIENT NORM = 0.52870 DIPOLE = 2.20347 DEBYE POINT GROUP: C2v NO. OF FILLED LEVELS = 6 IONIZATION POTENTIAL = 10.561568 EV HOMO LUMO ENERGIES (EV) = -10.562 0.905 MOLECULAR WEIGHT = 30.026 COSMO AREA = 60.93 SQUARE ANGSTROMS COSMO VOLUME = 42.77 CUBIC ANGSTROMS MOLECULAR DIMENSIONS (Angstroms) Atom Atom Distance H 4 O 2 2.03265 H 3 O 2 1.63881 O 2 C 1 0.00229 SCF CALCULATIONS = 17 COMPUTATION TIME = 0.019 SECONDS FINAL GEOMETRY OBTAINED CHARGE RM1 Formaldehyde C 0.05595194 +1 -0.0478627 +1 -0.0687489 +1 0.2092 O 1.21144707 +1 7.1055105 +1 -6.5432010 +1 1 0 0 -0.2816 H 1.09804505 +1 123.2388960 +1 39.2649561 +1 1 2 0 0.0362 H 1.09823505 +1 123.2236096 +1 -179.5719763 +1 1 2 3 0.0362
******************************************************************************* ** Site#: 6211 For non-commercial use only Version 12.310L ** ******************************************************************************* ** Cite this work as: MOPAC2012, James J. P. Stewart, Stewart Computational ** ** Chemistry, Version 12.310L web: HTTP://OpenMOPAC.net Days remaining: 349 ** ******************************************************************************* ** ** ** MOPAC2012 ** ** ** ******************************************************************************* RM1 CALCULATION RESULTS ******************************************************************************* * CALCULATION DONE: Thu Nov 22 13:23:26 2012 * * RM1 - The RM1 Hamiltonian to be used * T= - A TIME OF 172800.0 SECONDS REQUESTED * DUMP=N - RESTART FILE WRITTEN EVERY 7200.000 SECONDS ******************************************************************************* RM1 Formaldehyde 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 C 0.00000000 * 0.0000000 * 0.0000000 * 2 O 1.29312700 * 0.0000000 * 0.0000000 * 1 0 0 3 H 1.03200000 * 170.6113450 * 0.0000000 * 1 2 0 4 H 1.03200000 * 94.6943280 * -179.9743770 * 1 2 3 CARTESIAN COORDINATES NO. ATOM X Y Z 1 C 0.0000 0.0000 0.0000 2 O 1.2931 0.0000 0.0000 3 H -1.0182 0.1684 0.0000 4 H -0.0845 -1.0285 0.0005 H: (RM1): G.B. ROCHA, R.O. FREIRE, A.M.SIMAS, J.J.P. STEWART, J. COMP. CHEM. 27, 1101 (2006) C: (RM1): G.B. ROCHA, R.O. FREIRE, A.M.SIMAS, J.J.P. STEWART, J. COMP. CHEM. 27, 1101 (2006) O: (RM1): G.B. ROCHA, R.O. FREIRE, A.M.SIMAS, J.J.P. STEWART, J. COMP. CHEM. 27, 1101 (2006) Empirical Formula: C H2 O = 4 atoms MOLECULAR POINT GROUP : Cs RHF CALCULATION, NO. OF DOUBLY OCCUPIED LEVELS = 6 Geometry optimization using EF DIAGONAL MATRIX USED AS START HESSIAN CYCLE: 1 TIME: 0.001 TIME LEFT: 2.00D GRAD.: 183.851 HEAT: 19.74656 CYCLE: 16 TIME: 0.001 TIME LEFT: 2.00D GRAD.: 0.529 HEAT:-29.51269 RMS GRADIENT = 0.52870 IS LESS THAN CUTOFF = 1.00000 ------------------------------------------------------------------------------- RM1 Formaldehyde GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF). SCF FIELD WAS ACHIEVED RM1 CALCULATION MOPAC2012 (Version: 12.310L) Thu Nov 22 13:23:26 2012 No. of days left = 349 FINAL HEAT OF FORMATION = -29.51272 KCAL/MOL = -123.48121 KJ/MOL TOTAL ENERGY = -469.62079 EV ELECTRONIC ENERGY = -863.15339 EV POINT GROUP: C2v CORE-CORE REPULSION = 393.53260 EV COSMO AREA = 60.93 SQUARE ANGSTROMS COSMO VOLUME = 42.77 CUBIC ANGSTROMS GRADIENT NORM = 0.52870 IONIZATION POTENTIAL = 10.561568 EV HOMO LUMO ENERGIES (EV) = -10.562 0.905 NO. OF FILLED LEVELS = 6 MOLECULAR WEIGHT = 30.026 MOLECULAR DIMENSIONS (Angstroms) Atom Atom Distance H 4 O 2 2.03265 H 3 O 2 1.63881 O 2 C 1 0.00229 SCF CALCULATIONS = 17 COMPUTATION TIME = 0.019 SECONDS 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 C 0.05595194 * -0.0478627 * -0.0687489 * 2 O 1.21144707 * 7.1055105 * -6.5432010 * 1 0 0 3 H 1.09804505 * 123.2388960 * 39.2649561 * 1 2 0 4 H 1.09823505 * 123.2236096 * -179.5719763 * 1 2 3 Empirical Formula: C H2 O = 4 atoms MOLECULAR POINT GROUP : C2v EIGENVALUES -37.54242 -24.31115 -16.88584 -16.11395 -14.29900 -10.56157 0.90482 3.49775 4.03068 6.34071 NET ATOMIC CHARGES AND DIPOLE CONTRIBUTIONS ATOM NO. TYPE CHARGE No. of ELECS. s-Pop p-Pop 1 C 0.209243 3.7908 1.21237 2.57838 2 O -0.281641 6.2816 1.90288 4.37876 3 H 0.036219 0.9638 0.96378 4 H 0.036179 0.9638 0.96382 DIPOLE X Y Z TOTAL POINT-CHG. -1.848 0.000 0.001 1.848 HYBRID -0.355 0.000 0.001 0.355 SUM -2.203 0.000 0.002 2.203 CARTESIAN COORDINATES NO. ATOM X Y Z 1 C 0.0560 -0.0479 -0.0687 2 O 1.2674 -0.0479 -0.0687 3 H -0.5459 0.8705 -0.0687 4 H -0.5458 -0.9666 -0.0619 ATOMIC ORBITAL ELECTRON POPULATIONS 1.21237 0.90748 0.96130 0.70960 1.90288 1.17476 1.91359 1.29041 0.96378 0.96382 TOTAL CPU TIME: 0.02 SECONDS == MOPAC DONE ==