Maintenance Record of MOPAC2009


ChemBio3D Ultra version number: 8.30CS
Windows current version number: 9.126W
Linux current version number: 9.126L
Macintosh current version number: 9.126M

 Record

Maintenance Record of  MOPAC2009

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

  NEW MOPAC: MOPAC2009, BETA VERSION

New keywords: ALLBONDS, CHAINS, CHARGES, CUTOFF EIGEN GEO_REFLEWIS, RESIDUES, RAPID, RESEQ,  PDBOUT, START_RES, MOZYME PDB, PDB=(text), XENO Version 8.303

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.