Maintenance Record of MOPAC2016

Windows current version number: 21.041 W
Linux and CentOS current version number: 21.041 L
Macintosh current version number: 21.041 M


Maintenance Record of MOPAC2016

19 April 2021 MOPAC Support is available on-line.
10 February 2021 Allow "++" in GEO_REF files.
Keyword "++" re-defined to make it easier to separate keywords.
Bugtrap to stop RESEQ and CVB being used in the same job. Version 21.041
4 February 2021 The layout of ionized sites in proteins has been modified to make them easier to read. Version 21.035.
A new section on proteins had been added to the manual.
13 January 2021 Keyword PRECISE has been modified for calculations that use the L-BFGS method to now mean "Geometry is considered optimized if the heat of formation does not drop over 60 cycles"  The default of 30 cycles is unchanged.
Density matrices of the type used by OLDENS will only be generated if DENOUT is present.  They will no longer be generated automatically when a DUMP occurs.  To generate them automatically, add DENOUT.
The extra-long line in PDB files has been split into three lines. The old line had caused a crash in a GUI.
28 October 2020 A long-standing problem in MOZYME that caused Mac computers to panic and crash when several, 12 or more, MOZYME jobs were run simultaneously has been corrected, and now large numbers (tests were done on 196 MOZYME jobs in a batch queue, with 50 jobs being run at the same time) of jobs can be run simultaneously. Version 20.302
14 October 2020 A fault in the hydrogen-bond calculation was corrected.  This significantly affects the heats of formation of systems calculated using PM7 and PM6-D3H4, particularly proteins, and corrects the gradients in PM6-D3H4. Version 20.288.
10 September 2020 Several minor changes:
In "COMPARE" print names of residues that move a lot and how much they move.
In "COMPARE" do not re-orientate a system if "NOREOR" is present.
The requirement that large unit cells in solids should have more than 7 atomic orbitals has been removed.
Allow SETUP names to be 300 characters long, was 100 characters.
Delete density files that were made by MOPAC to assist in internal working. Version 20.254
10 August 2020 The "++" option has been extended to SETUP. Version 20.220
25 July 2020 The correction of 17 May 2020 introduced a fault in the solids calculation that affected the PM7 dispersion energy, and as a result the heats of formation were too positive. This has been re-corrected. Several other minor errors were also corrected. Version 20.207
13 July 2020 Two additions to the on-line manual are (1) Examples of INDO calculations, and (2) An updated Accuracy section.
8 July 2020 A new keyword INDO allows various spectroscopic properties to be calculated. Version 20.191
4 June 2020 A fault in PM6-D3H4X that H4 was not being used has been fixed. Version 20.154
17 May 2020 A bug in PM6-D3H4 that affected gradients has been corrected.  This bug was present in all copies of MOPAC with version-numbers 19.347 to 20.137.
A minor fault in "H4" in PM6-D3H4 that affected hydrogen bonds has been corrected.
A minor fault that affected geometry optimizations caused by a long-range interactions in solids has been corrected. Version 20.138
23 April 2020 Keyword GEO_DAT and GEO_REF have been modified to allow "SELF" to refer to a file that has a different suffix.
Allow Deuterium in PDF files to be recognized by default.
When GEO_REF is used, the rotated-translated geometry is no longer printed out by default.
A fault that caused the partial atomic charge in certain hydrogen atoms to be assigned to the wrong residue has been corrected.
If atoms in a PDB file do not have a chain-letter, one will be assigned by default.
If a residue has the name "***", it will be changed to "UNK".
Pretty-print the times keywords.  Version 20.114
2 April 2020 New keyword "++" allows a single keyword line to be split into parts, making editing keywords easier.
During hydrogenation, allow oxygen atoms near to metal atoms to be recognized as water.
Allow PDB labels that do not have a chain-letter to be recognized.
A fault when assigning PDB labels in solids has been corrected.
Allow the HTML keyword to work with hetero residue names such as " I " as in, e.g., "[ I ]"
Extend keyword OLDENS to allow a UHF job the option to start from a RHF density matrix. Version 20.093
19 March 2020 Extent defining atoms using JSmol PDB labels to allow the absence of a chain-letter.
Allow all keywords in a SETUP file to be deleted (previously at least one keyword was needed)
If RESIDUES is used, this keyword will be deleted from any resulting ARC file.
A warning is printed if SITE is prevented from working because RESIDUES is being used.
A bug that prevented SPARKLE being used in some systems has been corrected. Version 20.078
17 February 2020 Minor change: CVB can now be used with metal atoms. Version 20.046
1 February 2020 New utility: A simple app for running MOPAC on MacOS systems, particularly Mojave, 10.14,  has been written. This allows MOPAC jobs to be run from their folder using drag-and-drop.
6 January 2020 Major change: MOPAC is now being compiled using the Intel FORTRAN Release 19 compiler.
Minor changes: Terminate job if the optimization consistently fails to lower the Heat of Formation
Version 20.005
5 December 2019  A fault in the dispersion derivatives in solids has been corrected.   Version  19.338
2 December 2019 A fault that prevented 1-D polymers being stretched using P=-n.nn has been corrected.
Minor changes:
(1) Reaction path geometry optimizer default changed to L-BFGS.
(2) An error in modeling 1-D polymers being stretched using STEP and POINT has been corrected.
(3) In the AUX file, the format for gradients now changes when gradients are very large.
(4) In the output file, an error in printing the largest gradients has been corrected.
(5) An error in the print of symmetry functions 18 and 19 has been corrected

(6) A duplicate print of errors in the QMMM file has been removed.
Version 19.336
9 November 2019 Minor changes:
(1) Geometry optimizer in a reaction path changed from FLEPO to LBFGS.
(2) Output unit cell parameters for solids even if MERS is not present.
(3) Output cluster size for solids.
(4) Suppress multiplying parameter for symmetry function 18 when Cartesian coordinates are used.
Version 19.312
6 November 2019 Minor bugs fixed:
(1) If SETUP was used with GEO_DAT or GEO_REF that contained a "+" sign in the filename, an error message was printed.
(2) The number of pull points "c" allowed in LOCATE-TS was too small. Increased to 100.
(3) Values of "c" above 999 caused a crash.  An error report is now issued before the run begins.
(4) When solids were hydrogenated, the PDB labels on the last three atoms were deleted.
(5) In the AUX file, the number of array elements in MICROSTATE_CONFIGURATIONS was in error by a factor of 2.
Version 19.308
22 August 2019 HTML has been extended to allow animations with atomic partial charges when PDBOUT is also present. PDBOUT is now allowed with IRC and DRC. Version 19.234.
25 July 2019 Keyword CUTOFP can now be used with solids.  This allows solids with 7000 atoms in the unit cell to be run. Version 19.206.
24 May 2019 The step-size used by X-PRIORITY=n.nn has been re-defined as the sum of the motions of the atoms, the previous definition, the integral of the RMS motion, was too numerically unstable.  Version 19.141.  The utility program JOIN, which joins together sections of a reaction path or trajectory, has been updated.
8 May 2019 A bug in the IRC that sometimes produced a jaggy reaction coordinate has been corrected. Version 19.128.
31 March 2019 Keyword NOTXT did nothing.  It has now been activated, useful with Avogadro. Version 19.090
21 November 2018 A new set of pages has been written describing how various properties of vibrations are calculated. As these pages are new, comments about them would be welcomed. Please send comments to openmopac at
1 November 2018 The quantity "Travel" in a normal mode of vibration was faulty. This has been corrected.  Vibrational force-constants are now printed. Version 18.305
12 October 2018 Keyword METAL expanded to allow atoms to be identified by PDB and JSmol labels.
Version 18.289
27 September 2018 A fault was found in PM7-TS.  This has been corrected.  The fault affects all copies of MOPAC between versions 18.151 and 18.269.  Version 18.270
15 September 2018 Two new keywords: RABBIT, converts lone pairs in localized molecular orbitals from conventional M.O. calculations into rabbit-ears, and BANANA, converts double and triple bonds in localized molecular orbitals from conventional M.O. calculations into banana-bonds.
RE-LOCAL will recalculate localized molecular orbital energy levels. Version 18.258
31 May 2018 Several small bugs removed. Version 18.151
27 April 2018 An error in PM6-D3H4 that caused double-counting of hydrogen bonds has been corrected. This error affects copies of MOPAC with version numbers between 17.267 and 18.110.
11 April 2018 All the lanthanide elements are now available for use with RM1.  Previously keyword "SPARKLE" had to be used. Version 18.101
4 March 2018 Several errors in MAKPOL that caused crashes have been corrected.

MOPAC Version 18.063: this update involves mostly only minor changes:
(1) Phenol added to the list of ligands that are recognized.
(2) Formula and number of atoms in unrecognized ligands now printed.
(3) When GRADIENT is printed, Gradient per atom is also printed.
(4) PDB labels outside bounds now print "9"s instead of asterisks.
(5) An error in differences in bond-lengths when comparing geometries has been fixed.
(6) Dummy atoms in data-sets that use GEO-REF are now allowed, but are ignored.
(7) Comment lines, indicated by an asterisk in column 1, are now allowed in geometries.
(8) An error in detecting hydrogen bonds has been corrected.
(9) Systems with up to 10 bonds to a main-group element allowed (previous limit: 5)
(10) An error that sometimes caused PDB files to not be printed has been corrected.
(11) In a LOCATE-TS run, intermediate PDB files are no longer locked and can now be accessed.
(12) Dummy atoms are now allowed in PDB files, and can be used in defining geometries.
(13) An array-bounds error in jobs that uses OLDGEO and symmetry has been corrected.
(14) Unwanted keywords have been removed from the results files for SADDLE calculations.
(15) Large values of polarization in MECI calculations now printed.
(16) Several very minor irritants have been removed.
23 February 2018 New description of techniques for locating transition states in chemical reactions.
1 February 2018 New version of BZ, OpenGL graphics have been replaced by QuickWin graphics.
The output from BZ is now easier to see.
25 January 2018
New version of MAKPOL, simplifies building solid-state data sets.

MOPAC Version 18.025: this update involves mostly only minor changes:
(1) Symmetry data can now be output in PDB format.
(2) Large coordinates, up to 9999 Angstroms, can be used
(3) Large residue numbers in PDB files were displayed as ****, these are now displayed as 99999
(4) Urea added to the list of recognized ligands.
(5) Dummy atoms are now allowed in MOPAC data sets that include PDB information.
(6) An improved error-message is printed when a mistake is made in activating MOPAC.
(7) MOZYME-specific messages (residue charges, ionized sites, etc.) are suppressed when MOZYME is not used.
(8) Ridiculous heats of formation in paths no longer cause formatting errors.
11 January 2018 Version 18.011: this update involves mostly only minor changes:
(1) If CHARGE  is present in a MOZYME calculation, a message saying that this supplied charge is correct or wrong will be printed.
(2) SITE error-messages are now more detailed.
(3) Errors detected in connectivity are now easier to read.
(4) Chain letter "0" in PDB files is now converted to "A" (zero is not allowed in PDB files.)
(5) The time for the first SCF in a MOZYME TS calculation has been reduced.
(6) PDB files can now be generated even when dummy atoms are present, provided the dummy atoms come after all real atoms.  Useful in solid-state calculations.
(7) Clearer error messages when a job fails to start are now printed.
2 January 2018 Version 18.002: this update involves mostly only minor changes:
(1) Minor edit to LOCATE-TS output reminding users of PDB labels has been added.
(2) In Windows-with-a-window, periodic reminders of data-set added.
(3) Bugfix: A faulty global optimization of solids when HTML is present has been corrected.
(4) A time-wasting step in gradient minimization in MOZYME has been corrected.
27 December 2017 Version 17.361: this update involves mostly only minor changes:
(1) Remove duplicate error-message lines when a hydrogen atom is far from any other atom.
(2) Tidy up keywords when " + " or " & " are used and special keywords are deleted.
Bugfix: An error that caused a crash when COSMO was used with some small systems has been corrected.
(4) When a non-standard geometry is specified by GEO-REF, make an attempt to read it.
(5) Allow LOCATE-TS to use GNORM
(6) Data files generated by LOCATE-TS now contain keyword MOZYME
(7) FORCE calculations that use OUTPUT and do not generate results are stopped and a warning printed.
(8) Unnecessary output of geometry suppressed when LMO's are reset.
(9) When OLDGEO is present, it is not printed in the ARC file.
(10) Duplicate print of "SETUP FILE MISSING" deleted.
(11) Corrective action taken when an attempt is made to use SITE to delete a hydrogen atom from an atom that does not have any hydrogen atoms.
(12) Residues with negative numbers allowed (a recent bug prevented negative numbers)
(13) In a CHARGES job, when the computed charge and keyword CHARGE are different a warning message is printed.
(14) When OLDGEO is used, a warning message is printed at the start of the ARC file, alerting users to the presence of multiple ARC files.
(15) Transition state location method TS improved for use with MOZYME.
(16) Symmetry related atoms can now be defined using PDB or JSmol character strings.
(17) Symmetry related atoms in 0SCF RESTART jobs are now correctly displayed.
(18) An initial faulty point-group identification when SYMMETRY is present in a RESTART job has been corrected.
15 December 2017 Version 17.349: this update involves only minor changes:
(1) The cause of a very rare crash in COSMO was traced and corrected.
(2) Empty keyword lines are now allowed in LOCATE-TS output files.
(3) In OLDGEO jobs, title lines can now be copied from a previous calculation.
12 December 2017 Version 17.346: this update involves only minor changes:
(1) By default, the anionic charge on a phenoxy groups is now placed on the oxygen.
(2) A test is run on filenames that end in ".txt" to ensure that the name is allowed.
(3) Reported changes in net charge resulting from SITE are now more accurate.
(4) Bug in keyword "&" that prevented title from being printed has been corrected.
(5) Spurious results when LOCATE-TS(C:) used have been suppressed.
(6) When "&" or "+" are used, and few or no keywords are present, the lines are joined up.
(7) When "&" or "+" are used, title and comment lines are now printed if allowed.
(8) Allow hydrogen atoms to be swapped even if their labels are different.
(9) Bug in deleting multiple occurrences of "one-off" keywords, such as SITE, corrected.
(10) Error in printing rotated-translated input data corrected.
6 October 2017 New web page: Lab notebook for Enzyme Binding and Specificity. (Needs Version 17.277 or higher)
9 September 2017 New web page: Notes on working with computational models (for biochemists)
    Example of a Lab notebook: Chymotrypsin
25 August 2017  New web-page: Example of using a structure that has symmetry disorder
19 August 2017 A fault in MOZYME has been corrected.  This affects heats of formations of a small number of systems. Version 17.231.
10 August 2017 ADD-H and SITE extended to work with solids. New keyword NOCOMMENTS. Version 17.231
30 June 2017 New keyword COMPARE allows the geometries pairs of systems to be compared.  New format for output from BONDS. Version 17.181
14 June 2017 PDB files with inserted residues (column 27) can now be read. Version 17.162
31 May 2017 More modifications have been made to the hydrogenation operation ADD-HTests on many proteins from the PDB were successful. Version 17.151
20 April 2017 The hydrogenation operation (ADD-H) has been improved. This results in a lower ΔHf for the hydrogenated system and a roughly 10% reduction in the number of cycles needed for geometry optimization. Version 17.109
14 April 2017 New web-page Compare describes how the geometries of pairs of proteins can be compared.
New web-page Publications gives supplementary data on recent protein articles.
3  April 2017 An error in salt bridges involving Lys and Arg at C end of proteins has been fixed. Version 17.093
8 February 2017 Keyword THERMO extended to allow the thermodynamics of a single atom to be run. Version 17.037
31 January 2017 An error in AUX that affected THERMO properties ENTHALPY_TOT, HEAT_CAPACITY_TOT, ENTROPY_TOT, and H.O.F(T) has been corrected. Version 19.031
19 January 2017 Errors in keyword THERMO corrected.  Version 17.019
18 December 2016 Errors in keyword THERMO corrected.  New keyword OUTPUT. Many minor errors removed. Version 16.353
1 March 2016 An error that affected license keys that had less than 17 characters was reported (affected licenses issued between 2000 and 2006).  This error has now been corrected.
Atom additive corrections made to polarization volumes for PM7.  This reduces the Average Unsigned Error for simple molecules to 0.185 Å3. Version 16.057

Maintenance Record of MOPAC2016, beta-test

The beta test will run until the end of February.

4 February 2016 New keyword OUTPUT. New and modified keywords: GEO_REF, SITE, SETPI, XENO, HTML, OPT(text), CVB.
New protein structure comparison.
Some molecules of point-group C2 were incorrectly assigned as C1. Version 16.035

Maintenance Record of MOPAC2012

17 November 2015 Path, IRC, and DRC animations added to HTML. Examples. Version 15.321
 8 October 2015 Partial charges added to HTML PDB files. Several bugs, including one in the AUX compressed energy levels and M.O.s, have been removed.  Version 15.281
17 June 2015 New keyword: PM6-D3H4X. Version 15.168
 1 June 2015 PM6-D3H4 now runs faster. Version 15.152
27 May 2015 New keyword: PM6-D3H4. Currently, this version of D3 is very slow. Version 15.147
7 May 2015 A bug in the Mulliken population analysis has been corrected. Version 15.127
4 March 2015 Several errors removed.  Changes made to SITE, CVB, DISP, GEO_REF. New keyword NOSWAP.  Keyword SWAP deleted. Version 15.063.
31 December 2014 Minor change to SITE. Two minor faults removed. Version 14.365.
27 December 2014 Option to add salt bridges to a protein via SITE=(SALT).  Option to suppress residue names in HTML, see HTML(NORES). Several faults relating to protein labels removed. Version 14.362.
30 October 2014 Changes made to the definitions of HTML and ADD-H,. New keywords CHECK and NORESEQ.
18 September 2014 MOPAC ported to CentOS 6  Version 14.260.
14 September 2014 MOPAC ported to CentOS 7  Version 14.253.
5 September 2014 New keyword LOCATE-TS - given two intermediates in enzyme-catalyzed reactions, LOCATE-TS will locate and refine the transition state.  Many minor bugs removed. Version  14.247.
8 May 2014 New keyword HTML - writes a web-page for graphical representation of proteins (uses JSmol) Version 14.128.
24 March 2014 On-line manual re-written to correctly represent Greek symbols in Firefox and Safari.  Several minor bugs removed from MOPAC. Version 14.083.
16 January 2014 When an Nvidia Fermi or Kepler GPU chip is present, versions of MOPAC labeled "CPU+GPU" will automatically use that chip.  For details, see GPU (data-sets).   New or changed keywords: PRTCHAR, NOGPU, XENO. Version 14.014.
27 November 2013 A bug in the Windows version that slowed it down has been corrected. The Windows versions now run about six times faster.  The 32-bit version of Windows MOPAC runs about 25% faster than the 64 bit version.
4 November 2013 A new web-page has been written that discusses various topics relating to MOPAC.
2 November 2013 Cartesian coordinates now printed (again) in <file>.out.  Version 13.306.

13 September 2013

PM7 Mg-N core-core term modified.  Version 13.284.

1 September 2013

Linux 32 and Linux 64 bit versions available - see Downloads

26 August 2013

Journal references for Ln(3+) RM1 and PM7 updated, DRC format updated. Version 13.236

21 August 2013

A fault that caused the wall-clock time to reset to zero at 1:00 am has been corrected.  New keyword THREADS added.  Version 13.234

 25 July 2013

Modifications have been made to reduce the computation time.  For some large systems, MOPAC now runs over 100 times faster, see details.  64 bit versions supported for Windows, Linux, and Mac, 32 bit versions available for Windows.   Version 13.204

1 June 2013

Programs MOPAC2016, Makpol, and BZ updated to allow band structure of electronics and phonons to be modeled.  Windows only Version 13.149W

23 May 2013

Default oxidation number for lead (Pb) used in MOZYME set to +2, was +4.  Version 13.143

16 May 2013

A new keyword, QMMM (alt: MOL_QMMM) is provided to allow including environmental effects in QM/MM calculations.  Version 13.136

23 March 2013

A fault in H2 when both atoms are on the "Z" axis has been corrected. Version 13.113

13 March 2013

New web-page specifically dealing with proteins.  Minor changes to improve formats and correct small errors. Version 13.071

28 February 2013

Several changes made to the recognition and printing of PDB files.  Keywords XENO, RESIDUES, and START_RES have been re-defined.  Version 13.059

5 February 2013

Keyword XENO re-defined, several changes made to improve reading of PDB files and detect errors in PDB files. Version 13.036

6 January 2013

PM7 reference  updated: "Optimization of Parameters for Semiempirical Methods VI: More Modifications to the NDDO Approximations and Re-optimization of Parameters", J. J. P. Stewart, J. Mol. Mod., 1:32, 19 (2013).  See :  PM6, PM6-solids, and PM6-proteins. Version 13.006

30 December 2012

A fault that prevented proteins fully optimizing has been fixed. Version 12.365

21 December 2012

A new keyword, ADD-H, adds hydrogen atoms to an organic compound, in particular a PDB file.  Two errors in atom labels for Trp have been corrected.
PM7 article published. See also PM6, proteins, and solids. Version 12.356.

1 December 2012

Sparkle-RM1 elements La - Lu (Z = 57 - 71) added.   Version 12.336.

5 November 2012

Sparkle-PM7 elements La - Lu (Z = 57 - 71) added, increasing the total number of elements in PM7 to 83 Sparkle-PM7 gives good results for geometries of lanthanide complexes and solids.  Version 12.310.

27 October 2012

A fault in the "MOPAC for Windows" academic password control has been fixed.
The reference for PM7 has been updated to "accepted" Version 12.301.

16 October 2012

Dispersion corrections for solids were dependent on the size of the unit cell used.  This fault has been corrected. Version 12.290.

26 August 2012

A fault when Environmental Variables were used to specify the location of MOPAC2016.exe has been corrected.  A total of over 4500 users took part in the beta test. Version 12.239.

Maintenance Record of MOPAC2012, beta-test

9 July 2012

About 2300 downloads of beta test.  No faults reported. Beta test will be terminated early, at the end of July, unless there are enough faults reported to justify the original date

22 June  2012

About 1500 downloads of beta test.  PM7-TS method updated and PM7-TS web-page updated TURBOMOLE input now supported. Faults in PM7_accuracy web-page corrected.

14 June 2012

About 600 downloads of beta test.   No changes made to executables.  PM7_accuracy updated.

2 June 2012

New keywords: PM7 and PM7-TS.  For details, see PM7_Accuracy. Version 12.153.

Maintenance Record of MOPAC2009

3 February 2012

Expiry date of Academic version of MOPAC2009 re-set to December 31 2012  Version 11.366.

8 January 2012

Expiry date of Academic version of MOPAC2009 set to March 31 2012.  Availability of MOPAC will not be affected. Version 11.091.

8 February 2011

New keyword: PM6-DH+, allows geometries of hydrogen-bonding systems to be optimized using H-bond corrections. Version 11.038

7 December 2010

 A fault involving NOANCI with MOZYME has been corrected. Version 10.340

24 November 2010

Cartesian coordinate range extended to +/-9999 Angstroms.  With GRAPHF, M.O.s for Jmol limited to +/- 8 about the HOMO-LUMO gap unless ALLVEC is specified. 
Version 10.328

4 November 2010

AUX(0) did not re-direct output to channel "0". Version 10.308

 15 October 2010

A bug in AUX re-directed optimizing geometry has been corrected.  Re-orientated geometry in FORCE calculation now written to AUX. Version 10.288

8 September 2010

Units of heat of formation changed from KCAL to KCAL/MOL and from KJ to KJ/MOL. Version 10.251

2 June 2010

Net charges on residues are now printed when non-standard residues were present.  Version 10.152

15 April 2010

A bug in calculating eigenvectors from MOZYME COSMO calculations has been corrected.  Version 10.104

9 February 2010

Keyword PM6-DH2 re-activated. Version 10.040.

28 January 2010

DRC and IRC added to AUX file. Automatic correction of net charge in MOZYME extended to multi-calculation jobs. Version 10.027.

14 January 2010

Number of chains allowed in a protein has been increased to 100. An intermittent error in CG1 and CG2 in Ile has been fixed.  Carboxylic acid -OH now labeled OXT. Increase number of neighboring ions allowed from 10 to 100. Version 10.014

18 December 2009

Use of the new keyword PM6-DH2 has been delayed.

17 December 2009

New keyword PM6-DH2 improves dispersion and hydrogen-bonding energies. Version 9.351

9 December 2009

A bug with reaction paths involving Cartesian "y" and "z" coordinates being printed incorrectly has been fixed.  Version 9.341

29 October 2009

New keywords MINI, ALT_A=A and ALT_R=A. Version 9.302

8 October 2009

Print information on salt bridges in proteins.  Remove requirement that moving atoms be at the start of the data set in a FORCETS calculation.  Version 9.281.

28 September 2009

PDB output of  Trp corrected,  terminator bug fixed, residues can now start from zero.  Version 9.271

18 September 2009

New keyword SITE=(text). All sparkles now require keyword "SPARKLE".  Academic licenses re-set to expire one year after executable formed. Version 9.261.

29 August 2009

Problems with VDWM corrected. Keyword BIGCYCLES extended to DRC normal modes. Version 9.240

30 July 2009

AM1 Mo added (was missing) Version 9.211

8 July 2009

Data needed for M.O.s when MOZYME is used now added to AUX . Version 9.189

11 May 2009

New keyword COSCCH. Version 9.126

13 April 2009

New keyword METAL.  Version 9.103

10 April 2009

A bug in piS(r) in SUPER has been corrected. Version 9.100

9 April 2009

In a MOZYME calculation, the number of ligands an atom can have has been extended from 4 to 15.   Version 9.099

8 April 2009

VDW now works with COSMO.
Geometries printed in Ab-initio internal format now works when supplied geometry is Cartesian.
Format of Lewis structure improved.  Version 9.098

3 April 2009

Major re-write of construction of Lewis structure in MOZYME. Formal oxidation states of metals used in proteins identified, along with improved diagnostics.  Version 9.093

 10 March 2009

Bug in GRAPHF when MOZYME used with large systems corrected.
Number of points on a reaction path increased from 400 to 4000.  Version 9.069

  3 March 2009

Keyword AUX extended to allow variable precision and compression.
New keywords: DATA and HESSIAN.  Version 9.061

25 February 2009

Keyword AUX extended to work with keyword MOZYME.  Version 9.056

24 February 2009

If XENO name has exactly three letters, the default residue abbreviation will be replaced by the XENO name.  Version 9.055

14 February 2009

Default print of COSMO area and volume extended to systems with "d"-orbitals. Version 9.045

13 February 2009

Fault in LBFGS resulted in too high unoccupied M.O. energy levels. Version 9.044

10 February 2009

Faults in AUTOSYM and PECI corrected. Version 9.041

7 February 2009

Correct fault in third atom when dihedral was not supplied.
Remove extra parentheses in print of charged atom.
Correct fault in generation of PDB structure for some non-standard residues
Modify EULA to include distributors . Version 9.038

 3 February 2009

Add printing of dipole vector to MOZYME function (was missing).  Version 9.034

 22 January 2009

Improve output in .arc and .cos files for dielectric and total energies.
Correct mis-identification of terminal ALA, THR, PHE, and PRO
Correct recognition of PRO backbone in PDB output
Allow for substituted nitrogen on N1 of amino acid.  Version 9.022

 15 January 2009

Correct error introduced into Lanthanides on 31 December 2008. Version 9.015

 7 January 2009

Format for Second Harmonic Generation NLO first hyperpolarizability beta values updated to handle very large SHG values ( > 1021 a.u.). Version 9.007

 5 January 2009

Calculation of force constants of a single atom caused a crash, now corrected.
Progress of construction of Hessian printed when HESS=1 is used and the job takes a long time
Version letter for Linux systems changed to "L" (was "M")  Version 9.005

Maintenance Record of MOPAC2009, beta-test

31 December 2008

Geometry optimization format extended from a maximum of 9999 cycles to 999999 cycles
Bond orders printed for conventional LMOs (when LOCAL is present)
RE-LOCALIZE extended to geometric operations.
Beta-test ended.  Version 8.365

16 December 2008

Keyword OPT was not being recognized.  Fault corrected. Overlaps in AUX file were faulty if "d" orbitals were present.  Version 8.351

15 December 2008

By default, PDB files were converted to internal coordinates.  Now the default is to convert to Cartesian coordinates.  Version 8.350

10 December 2008

Bug in optimization labels when dummy atoms used with XYZ corrected. Version 8.345

 9 December 2008

Formatting error in label of atom in MOZYME corrected.  Version 8.344

10 November 2008

Allow for uncommon Lewis structures, Ti, Zr, and Hf in MOZYME.  Fix bug in ROHF gradients of a single atom. Version 8.315

6 November 2008

Add monodentate Zinc to elements available for use by MOZYME. Version 8.311

5 November 2008

Add Platinum to elements available for use by MOZYME. Version 8.310

4 November 2008

 New keywords:  RE-LOCAL, REORTHOG Version 8.309

1 November 2008



Maintenance Record of the now-obsolete MOPAC2007

27 October 2008

Gradients added to AUX file Version 8.301

13 October 2008

Sparkles added for PM6 elements La, Ce, Pr, Nd, Sm, Eu, Gd, Tb, Dy, Ho, Er, Yb, and Lu (To use these, add keyword SPARKLES)
Termination dialogue removed.
Error in working of "+" keyword corrected.                       Version 8.287

23 July 2008

Criterion for zero degree torsion decreased from 4x10(-4) to 4x10(-5) Angstroms (Caused gradient errors of ~0.1 kcal/mol/A)
Re-oriented geometries in FORCE calculation printed to AUX file
Definition of linear molecules in THERMO calculation improved (Large molecules were all defined as linear)   Version 8.205

15 July 2008

SYMMETRY with STATIC generated faulty output.
Atomic corrections added to polarizability of MNDO, AM1, and PM3.  Version 8.197

28 May 2008

 Symmetry of M.O.s added to FORCE AUX file, Version 8.148

16 May 2008

Fault in atom 3 if "z" coordinate was exactly 2.0 corrected, Version 8.137

29 April 2008

Fault in geometry optimization that caused an infinite loop fixed. Version 8.119

31 March 2008

Format for AUX extended to handle up to 9999 orbitals
Bug in ENPART for transition metals corrected. Version 8.087

27 March 2008

THERMO properties now use all vibrations (Previously vibrations < 100 cm(-1) were ignored)
Many small changes to format statements made.
Several internal inconsistencies corrected - HoF should change by ~0.0001 kcal/mol
Infinite loop in POLAR corrected

1 February 2008

Fault in beta M.O.s in <file>.mgf corrected.
AUX(0) keyword extended to AUX(n), where n is the output channel number for changing geometry

17 January 2008

AUX(0) now outputs changing geometry to STDOUT (for use by GUI's)
Information on BONDS and HESSIAN now added to AUX file
SINGLET and UHF with odd-electron systems is now flagged as a fault
Many static and dynamic arrays now made allocatable - reduces memory demand
Array bounds errors in COSMO corrected

16 November 2007

Localized M.O.s added to MGF file
Faulty error message in the L-BFGS optimizer corrected
L-BFGS now the default geometry optimizer for systems with 2000 or more variables
Keyword EF modified
Keyword LBFGS added

22 October 2007

Full reference for PM6 added: J. J. P. Stewart, J. Mol. Mod., 13, 1173-1213 (2007)
Version 7.295

17 October 2007

New keyword "RHF". 
Units added to beta and gamma in POLAR

Localized M.O.s added to AUX file
Version 7.290

3 October 2007

Keyword "OPT-S" now works.
New version of MOPAC2007 suitable for use with ChemBio3D made
Version 7.276

19 September 2007

PM6 Ce(3+) added as sparkle
Last "d" atomic orbital re-named "xy", was "xz"
In gpt files first virtual one-electron eigenvalue was missing
Formatting of vibration analysis corrected (some lines has two spaces missing)
PM6 reference added
Version 7.262

10 September

On-line PM6 journal article, supplementary material
The pKa calculation has been updated.
Add phase-lock to normal modes (Helps reduce platform dependence)
Add reduced masses to vibrational analysis
Several formats changed to allow for larger numbers (atoms, NLO beta and gamma, etc.)
Version 7.253

9 August 2007

Bugfix: ESP was giving faulty results when charged species were used
Restrict PMEP to AM1 calculations
Add journal reference to PMEP, send PMEP output to correct file
Remove keywords DIPOLE, DIPX=n.nn, DIPY=n.nn, and DIPZ=n.nn (They had never worked!)
Restrict lower bound of dielectric constant to 1.00 (Vacuum)
Allow SYMMETRY to be used in defining geometry of a DRC or IRC
Extend formats to allow up to 999 atoms
Add memory error bugtraps
Restrict translation vectors to be at the end of the Z-matrix
Version 7.221

 19 July 2007

A fault that prevented the DRC restart has been fixed.
Tabs now allowed in data sets.
Format of vibrations extended from 99 atoms to 999.
Suppress generation of *.solid file.
Increase default steps in geometry optimization from 1000 to 2000.
Print energy term arising from pressure acting on volume of solid.
Version 7.200

 3 July 2007

Update PM6 references from "to be submitted" to "Accepted, 6/27/2007". Add bugtrap if C.I. is too big. Version 7.184

 22 June 2007

The "+" keyword was faulty - second line of keywords was sometimes not read.  Remove obsolete "pagethrow" command. Allow 0SCF with open-shell RHF. Improve output layout when active space is larger than 19 M.O.s. Kill multi-job calculation if a job has zero atoms.  Version 7.173.

 4 June 2007

New keyword AUX added. Format of first line of ARC geometry was faulty. Error traps added to C.I. Possible fault in pKa of acetylacetone fixed. Version 7.155

7 May 2007

A fault in the printing of Cartesian symmetry functions has been corrected. Version 7.127

11 April 2007

More modifications to GRAPHF. Version 7.101

3 April 2007

Add data to GRAPHF output to allow Jmol to recognize file. Version 7.093

30 March 2007

Faults in read and print of Gaussian format fixed. Parameters for copper updated (CuCl4(=) now planar, was Td). Version 7.090

13 March 2007

PM3 sparkle parameters for all lanthanides added (Contribution from Prof. Simas's group at the U. of Pernambuco).  Parameters for Ca minerals updated. Version 7.075

13 March 2007

Diatomic parameters for  aluminum-silicon interaction were missing, results for aluminosilicate minerals was nonsense. Version 7.072

7 March 2007

Fault in SADDLE when BFGS was used in LINUX version. Formatted GRAPH output added (use keyword GRAPHF). Version 7.066

6 March 2007

Fault in input of Gaussian format Z-matrix fixed. Notes in data sets now output in ARC files. Version 7.065

5 March 2007

Keywords OPT-C, OPT-N, and OPT-O written. Version 7.064

2 March 2007

The message "1SCF WAS SPECIFIED..." was being printed when it shouldn't be. Version 7.061

1 March 2007

"days remaining" added, number of characters in atom labels increased to 38 (was 14). Version 7.060

 27 February 2007

Unwanted files (<file>.temp and <file>.31) now deleted. The SYBYL function added. A bug in the GRID and a bug in MECI corrected. Version 7.058

 22 February 2007

A fault in the layout of the GRID was found and fixed. A fault in reading Z-matrix lines of 81-119 characters was found and fixed. Version 7.053

 20 February 2007

Fault in PATHS found and fixed.  Version: 7.051

 18 February 2007

AM1 Lanthanide sparkles were faulty.  Now corrected.  Version: 7.049

12 February 2007

The variant of keyword ROOT was faulty.  "ROOT=n" worked, but, e.g.,  "ROOT=3T2g" did not work.  The associated density matrix was faulty.  If you use the variant "ROOT=n<Irreducible Representation> form, then download the latest version.

6 February 2007

An error would occur in large systems when the Solvent Accessible Surface was being calculated.  This has been corrected. If your jobs crash with the message "Unable to allocate memory in subroutine COSINI", download the latest version.

 26 January 2007

COSMO with UHF for systems with <S**2> > 0.0 were faulty.  If you are calculating UHF open-shell solvated systems, download the latest version.

 26 January 2007

 Very large systems caused a stack overflow.  The faulty array was changed from dynamic to allocatable.  If you get the message:
      forrtl: severe (170): Program Exception - stack overflow
     MOPAC2009.exe  00466B70   PRJFC      1145     ef. F90
download the latest version.

Any bugs reported will be corrected as quickly as possible.  

Copyright 2007, Stewart Computational Chemistry.