MOPAC2009
RM1 is a feature of MOPAC2009
MOPAC2009 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 MOPAC2009:
Prepare an input data file and simply use the RM1 keyword, as shown in the next tab (.mop).
Graphical user interfaces for MOPAC2009
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
MOPAC2009 (Version: 9.189L)
Wed Dec 16 13:24:27 2009
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 = -123.48121 KJ
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 = 0.030 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
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** Site#: 6270 For non-commercial use only Version 9.189L **
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** Cite this work as: MOPAC2009, James J. P. Stewart, Stewart Computational **
** Chemistry, Version 9.189L web: OpenMOPAC.net **
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** **
** MOPAC2009 **
** **
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RM1 CALCULATION RESULTS
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* CALCULATION DONE: Wed Dec 16 13:24:27 2009 *
* RM1 - The RM1 Hamiltonian to be used
* T= - A TIME OF 172800.0 SECONDS REQUESTED
* DUMP=N - RESTART FILE WRITTEN EVERY 7200.000 SECONDS
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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: 0.002 TIME LEFT: 2.00D GRAD.: 183.851 HEAT: 19.74656
CYCLE: 2 TIME: 0.000 TIME LEFT: 2.00D GRAD.: 80.062 HEAT:-.1044312
CYCLE: 15 TIME: 0.001 TIME LEFT: 2.00D GRAD.: 1.950 HEAT:-29.51091
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
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RM1
Formaldehyde
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
RM1 CALCULATION
MOPAC2009 (Version: 9.189L)
Wed Dec 16 13:24:27 2009
FINAL HEAT OF FORMATION = -29.51272 KCAL = -123.48121 KJ
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 = 0.028 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: 0.03 SECONDS
== MOPAC DONE ==