TO START KIMBALL PROGRAM:

KIMBALL.EXE - a program for Molecular calculations -click DOSBOX icon in windows

Z:\>mount c c:\ts
Program developed by Silvan Perego and Ernst Schumacher, University of Bern, Z:\>c:
based on the work of George E. Kimball. C:\>cd sys
C:\SYS>kimball
..exit to quit
1 Purpose
KIMBALL.exe computes the structures of simple molecules in an efficient manner , Source code in ts\SYS:
using a simple interactive graphical user . No special computer skills are required to use. eg QCALC.MOD
..coded in Modula??
KIMBALL allows the calculation of: ..but source is readable
- ground state energy (total, kinetic, potential energy components)
- data structure
- dipole moments
- force constants and
- excited states of certain systems.

Only atoms from hydrogen to fluorine are supported.

The program calculates double bonds, triple bonds and ring systems, including delocalized charge
conjugated and aromatic systems. It can determine structural conformational and act as a
"preprocessor" for ab initio programs
This application uses rapid empirical force field calculations, only much faster.
The calculated results from Kimball.exe can be used directly in the Quantum chemistry programs
MOPAC, GAMESS and Gaussian.
requires DOSBOX
2 Hardware and Software Requirements
KIMBALL.EXE will run in the cmd window of a Windows computer up to but not including Windows 7.

3 Overview
Figure 1 below shows the screen layout of KIMBALL.EXE. with the menu bar on top.
The icons represent the mouse represents selectable commands, which are explained in Table 1.
The small empty box on the lower right indicates the current node type.
The large window in the middle displays the molecule.
Building a molecule

In order to build the molecule methanol first the node is chosen using the EDIT / Select a Node command.
Figure 2: Main Menu

Another option would be to hover the mouse over the word "EDIT" move and click the left button.,
or also press cntrl “e”.

The "dialogue box", Figure 3, appears and is used to select the correct atomic element,
for example the C atom of the methanol using the "radio buttons" on the right.

Figure 3: The 'Select a Node "- Dialog box

The appropriate bond type is the selected, in the case of methanol, four covalent bonds at the top left.
Click on "OK", the selection is complete and the dialog box disappears. The selected node type then
Appears in the rectangular window at the bottom right of the screen.
The star at the end of the bond shown indicates the point of attachment and can be moved using
the mouse. The selected node may then be added to the molecule skeleton.

Moving the cursor over the large molecule window and pressing the left mouse button makes the
node appear on in the window. The molecule can be rotated as indicated by the symbols in Command
window as explained in Table 1 below.

Next, oxygen is added. Select the oxygen atom and add to

the carbon atom by clicking on one of the unused bonds of
the carbon atom.
Add hydrogen atoms in a same manner.

Shift Dwn -> Down

Shift Up -> Drag Up

Shift Left -> Drag Left

Shift Right -> Drag Right

Drag backwards -> Turn counterclockwise

Turn clockwise move forward

Zoom Out

Zoom In

Parallel projection

Central projection

Simple Sterio

Resize Stereo
By selecting VIEW / with Names the atoms are labeled with their icon.
If VIEW / with Clouds is selected the electronic "orbitals" are displayed.

Window technique

Often there is a desire to look at several views of the same molecule simultaneously. The Kimball program
provides to several options. If WINDOW / Open New is selected, a new smaller molecule window is opened
in the middle of the screen. The window can be activated, moved and changed in size:

To move a window place the mouse pointer to the top of the current window and hold down the left mouse
button. As long as the mouse button is held down the entire window can be - dragged & dropped.
This is displayed by a dashed frame. When the mouse button is released, the window is drawn in its new
location.

The size of a can be changed by dragging one of the four corners.

To select a new window simply click on it.
Assignment of initial values for the structural variables

Before stating the geometric structure of the molecule must be defined.

Atoms having the same atomic number and geometrically equivalent positionsare referred to as "class

Class education we can with VIEW / No first class with the class number of atoms show. considered
to the molecule, it can be seen that behind all atomic symbols "0" is written on the screen. means zero
here is that the respective atom is not yet divided into class and initial values of its no
Structural variables has ..

The easiest way to assign initial values and class numbers, the use of the option
PARAMETERS / find automatically. You look in the molecule taking into account its symmetry equivalent
Atoms, it shares in each class and assigns a reasonable starting values for the Kimballradien and other
Sizes to.
It should be noted here that in Kimball program with the term "parameter" always
Structural parameters are meant. Empirical correction parameter for the kinetic energy and the
Electron-electron repulsion within a cloud are consistently "Prefactors" (prefactors)
mentioned. In this lies the "parameterization" on the basis of experimental variables analogous to the
Parameterization in semi-empirical mathematical models of quantum chemistry.
Fig.6: methanol after calling PARAMETERS / find Automatically
The class numbers shows that the carbon atom, as well as a class depending on the oxygen atom
has been assigned. All hydrogen atoms form another class.
It's actually not particularly useful that the hydrogen is bonded to oxygen, the same

Class was associated, like all other hydrogen atoms. The Kimball program raises in every case
first of all hydrogen atoms in the same class. One is free to this as "design flaw" to denote the
can be corrected by hand. However, the influence on the power is very low, a bit
greater but those on bond lengths and angles.
The initial values of the structure variables / find by calling

PARAMETERS Automatically methanol

were assigned, are so reasonable that you could start the invoice without further se. We see ourselves
but the magnitudes of which have been assigned to "automatically":
Figure 7: The parameter box
The parameters of a class can be edited by the command PARAMETERS / edit a class. In
Comment window appears the message "Select a class". So it must be selected the class being edited.
With the left mouse button, a class can be "stained", by clicking on an atom of the class. With the
Right-click the command is completed.
If the class C1 is selected (only one item), the dialog box appears Fig.7. Links in the box
are the actual parameters with the parameter number, parameter content and a small
Square indicating with an "x" if the parameter is to be optimized in the following statement.
The white-listed parameters is possible to edit that are not related to the selected class gray boxes
can not be changed. For example, it would entail the dialog box, select the class O2. Law is above
entered, the parameter for which binding applies. The meaning "length" is the length of the bond to
next atom, "alpha" is the angle between the free standard selected direction and the bond axis (see
Introduction), and "beta", the angle of rotation about the axis norm. For each size two numbers are entered. The
right is the number of the parameter, the left one (symmetry) factor.
The entry for the first bond: bond of C 1 leads to the O atom. The length is 1 times with the
Parameter 16 (2 Bohr) measured. The term "alpha" and "beta" is entered as a parameter 0th This means that
the C-O bond is used as a standard axis.
The entries of the second to fourth bonding the three H bonds of the methylene group. The length
these bonds will vary with the parameters 17th Its value is indeed at the moment and 2 By
Use a different parameter number (17) than the CO bond (16), the white
But structural optimization method that the CH bonds together, but regardless of the CO bond
be optimized. The angle between the first direction CH bond and corresponding parameters of the standard 18
(At the moment to optimize equal to the tetrahedral angle, though). The next two CH bonds have the
Parameter 19 (120 and 120 °) as the angle of rotation opposite to the first CH bond. This value is not
Marks optimization, that is it is provided with a methyl group, C3 symmetry.
The term "delta" of the parameters of the torsion angle of the bond is registered to the previous atom. In
The case of a hydrogen atom means of these parameters, the distance of the proton within a cloud to their
Center. Protons are always eccentric (except the H atom) and the more so the higher the
Core charge of the associated atom.
The value for "rad-i" is to be optimized (inner) radius of the He 1s2 fuselage of the C atom.

If you go with
PARAMTRS / Edit a class
O2 selected, the
Dialog box on the left
displayed. The
OC bond is now
Specified as the first C-
and of course has the
same
Length parameter 16 as
in Fig.7. The OH
Bond to
Optimization (parameter
22) is provided. The
Entries 3 and 4 "-correspond to the two "lone pairs" on the O atom. Their size is optimized with the parameters 21st
Against each other via the Start angle 2 * 54.7356 = 109.47, the tetrahedral angle, respectively. The
CO standard has axis with respect to the bisector of the two lone pair directions, start angle,
125.2644 °, which is also true for the OH direction, but is optimized independently. Finally, are the OHund
the OC directions by + and -90 ° with respect to this bisector. This last is not Angle
optimized, i.e. the two lone pairs are symmetrical to the plane of the staggered HO / CH directions
leave.
All these details, you can now forget, because the program does this automatically. It serves the
Determining the structure of internal coordinates, free of an outer, fixed coordinate system.

Finally, results
PARAMETERS / Edit a
class with the H3 picture
left. Here is just the
Parameters for
eccentric position of
To select protons. The
Value of 0.5 for all four
H atoms equal
and optimizing
highlighted. One might with
PARAMETERS / Make a
New class for the
H-atom of the OH bond
a new class H4
define, then
Select and tick the Exzentrizitätsparameter for optimization. Try this step once, and
analyze the differences from the simpler case with all H atoms in the same class. One can
go even further: At low temperature, the hindered rotation of the CH3 compared to the OH group
"Frozen". Then, the three H atoms of the methyl group to be different from each other. Create the
other classes H5 and H6 with optimizable eccentricity, tick in the dialog box for the parameter C1
19 to optimize and to provide you with "ins. Parameters" for the third H atom (Class H6) to a specially
optimizing available rotation angle. Thus, the simplest model are compared with five other variables
developed to optimize, for a total now 16 How big are the changes in the results (in the
Total energy 1.9 milliHartree = 1.2 kcal / mol more stable)?
With the "ins. Para" can add additional parameters. With "Del. Para" they will be deleted.
With methanol while there are no double or triple bonds. But it was here on the other button "Edit
p's "pointed out in the above dialog boxes., double bonds are represented with two bond directions.
The first is the same as defined as in the single bond. The second refers to the location of the p-clouds
respect to the s-bond. Normally this second direction is therefore perpendicular to the first. By calling
Edit the command p's a window will appear. This parameter for the p-binding are listed.
"P-rad" means the radius of the p-cloud, "p-dist" is the distance of the center of the p-cloud to s bond.
"P-tang" finally identifies the location of the p-clouds between the two connected atoms. (0: the
p-clouds are found at the level of the atom; 0.5: the p-clouds are in the middle of the bond; 1:
the p-clouds are at the height of the bonded atom). There is another type of double bond,
is represented by a wavy line, and for calculating double delocalized, conjugated systems
is suitable, see Edit / Select a node.

By the PARAMETER command / find Automatically assigned start parameters are useful in methanol,
so it is not necessary to make changes in the parameter. Also for larger molecules
and those with double and triple bonds, one can usually this automatic assignment
leave. In the case of ring circuits are given below additional information.
Trace Window
Before finally started with the bill is still the trace window are explained. This is the
TRACE command / Watch Trace turned on. It appears in the right half of the screen and can not
be moved or resized. It is used to display interesting quantities of the molecule. One
like for example CO distance of methanol during optimization track. Therefore we choose TRACE / Add
Distance. The computer then writes "Select lst point" in the comment window. After clicking on this atom
you will be asked to click on the second "Select 2nd point". Can therefore use the mouse to two
Atoms are selected, the distance between which during the optimization of the structure measured
to. It is then for example "CO" in the open window and pressing the ENTER key. In the Trace window is this
Distance displayed, see Figure 8 the calculated methanol finished with all feature sizes.

Structure optimization (the bill)

To perform the structural optimization to choose CALCULATE / Optimize. The program will then begin
immediately with the invoice. It first shows the number of variables to be optimized in the comment window
(12 in methanol). In this afterwards the current values of the total energy are shown. This
should be gradually reduced. All ten iterations of the molecule is drawn again. The entire bill
with methanol takes a few seconds (about 2 seconds with a Pentium 233 MHz). Initially, the
Simplex algorithm, then with "Hehlen", a "steepest-descent" variant, and finally with the method
the conjugate gradient Powell worked. After the (a) minimum is found, stop the
Program and the message "procedure converged" appears. With CALCULATE / Energy is the energy of the
Molecule displayed. It is worth most to start the CALCULATE / Optimize again because Powell in a
shallow minimum occasionally give up too soon. It can be seen that the value of the Virials-V / T, the minimum in
must be exactly 2.00000, which of course is rarely achieved because of overlap in the individual spheres
Exchange integrals are only approximately determined. With TRACE / print trace all energies and
the numbers printed in the Trace Window (IBM Proprinter, HP Laserjet, HP Deskjet and Epson inkjets
others). With FILE / Save the molecule Molecule with all properties can be freely chosen under a
Names are stored. With FILE / Load the molecule Molecule file is reloaded and the molecule
drawn.

Fig.8: methanol reckoned finished

Finally, it should be pointed to the Qption box. It is called the SET / Options command.
Settings are made in it, affecting mainly the environment of the program. How can
e.g. the units of measurement are set, which used for on-screen displays and printouts
should be. The current molecule can also be named. This name appears on the
Expression. Under the heading "exchange Energies" can be determined whether exchange integrals considered
or to be neglected. (Cf. Introduction)
Figure 9: The option box
Since the pixels of many computer monitors are not as high as it is wide, is provided under "Aspect ratio" a
Input correction factor. This factor is defined as the pixel height divided by pixel width of your
Screen. Changing the value in the dialog box has no immediate consequences. only when
Resizing the window will be considered. So that a new "Aspect Ratio" entry is active,
also WINDOW / Redraw all be called.

5 Systematic explanation of the functions

In the following all functions of the Kimball program are described in turn.

FILE

Under FILE commands are summarized in the broadest sense something

Have to do file operations.
Load Molecule
A saved with Save Molecule molecule is loaded with all the data.
Save Molecule
The configuration, the structure data, the parameters and the name of the current pre-factors molecule
are stored. After calling the command, a dialog box in which the desired name
can be entered. If no extension is given, the extension is automatically
. "MOL" is used.
Load Prefactors
Prefactors that were saved with Save Prefactors can be loaded.
Save Prefactors
The current pre-factors are stored. Specified by the user no file extension so
the extension ". prf" is used.
LoadOptions
Options that were saved with Save option can be loaded.
SaveOptions
The options that are set in the Options box, can be saved. If the user
no file extension is specified, the extension ". OPT" is used.
Write a META file
This command stores the 2d or 3d image of the molecule in the current window in a graphics metafile.
The format of this file is designed so that, through programs such as LOTUS FREELANCE
Corel Draw inter alia can be imported. In this way, molecular models with
KIMBALL.EXE were produced, processed using commercially available software and more
be printed. It is also possible the image by pressing the 'Print Screen' to the buffer to
to copy. It may then e.g. imported into Paint Shop Pro and further processed there. the next
Figure shows a (somewhat cheesy) processing of the metafile with methanol molecule calculated above
CorelDraw verse 7:

Write Gaussian98 File

This command writes to consummate a bill "molname.gjf" file which directly
Input file can be used for a calculation with the quantum chemistry program Gaussian 98.
It is assumed that a model chemistry RHF/6-31G should be used. further
0 is assumed to charge with the singlet ground state. Both can be in front of the editor
G98W program oversight.
The Kimball program in this application is a preprocessor for the Gaussian 98 program
thereby saving considerable time that it is the Z-matrix (special case: Cartesian structure matrix)
pretending. It is a further experience of the Kimball result for the total energy between the values
which "chemistries" Sto-3G or 6-31G results in a (restricted) HFSCF bill with the model.
So you have a good clue as to what will deliver the Gaussian 98 calculation successful.
Gaussian98W is distributed by Gaussian Inc., Pittsburgh, PA, USA. A Single User License
costs for academic operations $ 750 (1998).

Gaussian98 file: The main timesaver is, of course, a fairly reasonable quantitative structure in Cartesian
Which coordinates Kimball has found and Which may be used as a starter. A second entry in the file might
contain "opt" and / or "freq". The Latter is essential to make sure Kimball did the structure of energy is at
minimum and not a transition state.
Copy this file into your directory G98 and G98 start opening this *. GJF file

# P RHF/6-31G scf = tight

Glyceroltrinitrate generated by Kimball.exe
01
C 1-2.29310033E-4.24075931E 4.75278332E-1-1
C 7.58726636E-1 5.56537182E-1 -0.62092644
C -1.33387547-4.24075931E-1 4.75278332E-1
-1.85242552 9.85778401E-O-1-1-7.05709094E
O 6.40214553E-1 1.01076545E-1 1.72945192
O 2.16482428 5.86536015E-1-6.54461444E-1
N -3.19269248-8.88608301E-1 5.01407577E-1

Write Gamess file

This command writes to consummate a bill "molname.inp" file which after

Copy it into the directory and rename to Gamess "input" directly as an input file for the
GamessPC program can be used. The requirements are: Model Chemistry: RHF and
GBASIS NGAUSS = N31 = 6, so as above, 6-31G, charge 0, singlet ground state. The correct
Symmetry group, for example Cnv 2 must be used with an editor. If you do not know
symmetry group which applies to your molecule, you give a practical C1. Further, only
a 'single point' account with RUNTYP = ENERGY specified, ie Kimball structure
unchanged from Gamess. All of these assumptions can be before using a text editor
easily change the start of the Gamess account zBRUNTYP = OPTIMIZE, a
To test geometry optimization against Kimball. The program is then in the DOS window
(Win95/98 or NT 4) "gamess> molname.out" started.
GamessPC is derived from GAMESS-US, much faster and improved program
A. Granovsky, Moscow. With the same model chemistry, it is significantly faster than Gaussian98W
and are thus virtually identical results. The source for GamessPC is on the homepage of
ES stated in several places. The program is free, it is in the original version of
many computer platforms by Dr Mike Schmidt, Ameslab care. GamessPC is also of
downloadable there: Gamess

GAMESS file: Here the symmetry group of the molecule has to be Correctly entered. In this case it is C1. The
chemistry model is the same as in the Gaussian profiles. In both cases the structure of Kimball is used for a single
point energy calculation. If you write RUNTYP = OPTIMIZE the structure is refined. Usually the energy is then
rees hard about 0.1-0.3 lower than that of Kimball -. Gamess offers to do virial scaling, ie the orbital exponents
(Effective nuclear charges) are varied very slightly in order to satisfy the virial theorem. Just add the line:
SCF = $ VTSCAL. T. After $ END $ BASIS
to enable this feature.
Copy this file as "INPUT" directory and type into your GamessPC GAMESS> Output File <cr>
$ CONTRL SCFTYP = RHF RUNTYP = ENERGY
COORD = CART $ END
TIMLIM $ SYSTEM MEMORY = 60 = $ 750,000 END
BASE = $ GBASIS N31 NGAUSS = 6 $ END
$ END $ GUESS GUESS = Huckel
$ DATA
Glyceroltrinitrate generated by Kimball.exe
Insert the symmetry group, e.g. Cnv 2 (here C1)
C 6.0 2.29310033E-1 4.24075931E-1 4.75278332E-1
C 6.0 7.58726636E-1 5.56537182E-1 -0.62092644
C 6.0 -1.33387547-4.24075931E-1 4.75278332E-1
O 8.0 -1.85242552-9.85778401E-1 7.05709094E-1
O 8.0 6.40214553E-1 1.01076545E-1 1.72945192
O 8.0 2.16482428 5.86536015E-1 6.54461444E-1
N 7.0 -3.19269248-8.88608301E-1 5.01407577E-1
. ... ... ...
Write MOPAC7 File
This option writes at the end of a statement Kimball Input File "molname.dat" for the
Mopac package that can be used directly after copying into the Mopac directory, and
with "MOPAC molname.dat" in the DOS window starts the bill. There are the key words in the file
AM1 VECTORS DENSITY PI and PRECISE specified. Furthermore, the coordinates are not to
Marks optimization, so you perform directly with the structure of a Kimball Mopac account.
One thus gets a clue about the quality of this structure. Most of the gradient is
small that it is acceptable for Mopac and requires no refinement -. Instead of the AM1 Hamiltonian
can of course also the other three, PM3, and MNDO / 3 MINDO be specified. With a
small edition of the input file can also perform a structural optimization: The after each
Coordinate 0 appears needs to coordinate for those who want to optimize, in a 1
be changed.
Mopac is available free and is currently in version 7.01 (Linux and
Win95/98/NT4) are available. But the 5 or 6 versions are almost identical, and thus there
in a Win32 version. Mopac was developed by the Dewar group, and is used today by JP
Stewart looked after. Also Gaussian98W and Gamess allow calculations with the
Mopac-Hamiltonian, but take it much longer than the Mopac program.
MOPAC file: The AM1 Hamiltonian is selected but can be edited. For a quick run the results will be for givenName
the Kimball coordinates. If you want to refine the structure you have to change all the "0" 's after every
coordinate into a "1". In most cases the program qualifies the Kimball structure as satisfactory with "gradient
acceptably small ". HOWEVER optimized to run is, here again, advised.
Copy this file into your directory and type MOPAC
MOPAC filename.inp <cr>
Add the last line:
$ NBO $ END
if you wish to obtain credit a natural bond orbital analysis by running MOPNBO filename.inp <cr>

AM1 PRECISE VECTORS DENSITY

Glyceroltrinitrate
file generated by Kimball.exe
C 0-4.24075931E-1 2.29310033E-1 4.75278332E-1 0 0
C 7.58726636E-1 5.56537182E-1 0 0 0 -0.62092644
C 0 -1.33387547-4.24075931E-1 4.75278332E-1 0 0
O 0 -1.85242552-9.85778401E-1 7.05709094E-1 0 0
O 6.40214553E-1 1.01076545E-1 0 0 1.72945192 0
0 O 2.16482428 5.86536015E-1 6.54461444E-1 0 0
N 0 -3.19269248-8.88608301E-1 5.01407577E-1 0 0
. ... ... ...
$ NBO $ END

Write EHT File

There is an Input File for Extended Hückel Molecular Orbital Program iconc from the group
Gion Calzaferri University of Bern, wrote. This can be used directly and is
the molecular orbitals of the valence shell and a lot of other information. Link to
Calzaferri's programs are more details. The free download-able program Iconc.exe
is contained in NT bin.zip for Win95/98/NT4. An excellent tutorial and many examples are
also included.
While Kimball only the total ground state energy and its division into several
Components provides (and thus as allowed, the atomization energy or the enthalpy of formation
to be determined), the EHT account downstream gives the orbital energies (the level scheme)
and thus an insight into the electronic structure.

EHT file: The file has the correct format for the program iconc from the group of Gion Calzaferri, Univ.
Bern, where it can be downloaded in source or binary form (NT bin.zip) with all auxiliary programs,
including an excellent tutorial and many examples.
Run it by typing
iconc <glycin.ico> glycin.out
in a DOS window for Windows 95/98/NT4 or in a terminal window under Linux. Under Linux
"sources.tar.gz" has to be downloaded, and the FORTRAN program modules compiled and linked eg with
f2c, g77, or with the power for FORTRAN compiler from Fujitsu.
If you want to check on the structure you can run gop, a geometry optimizer, finding a minimum energy for
the structural parameters under scrutiny.

Glycine generated by Kimball.exe/G3

0 10 0 0 0 .000 .000 1FFFFFFFFF 2:00 FFFFFFFFFFFFFFFFFFFFFF
.350000
-0.580595 -0.858711 0.000000
0.399485 -1.929555 0.000000
0.000000 0.552087 0.000000
1.180580 0.821696 0.000000
-0.973367 1.495184 0.000000
-1.237021 -0.953922 0.873966
-1.237021 -0.953922 -0.873966
1.011261 -1.819763 -0.807553
1.011261 -1.819763 0.807553
-0.519002 2.358959 0.000000
NCCOOHHHHH

Quit:
The program is exited. It is important to note that when they leave the program and all data
and settings are lost if they are not explicitly stored.

EDIT

EDIT commands are summarized in the chapter, the structure and the change of the
Molecular data are used.

Select a node
 A dialog box appears, in which the to be added
Node type can be selected. The input is "OK"
completed. The selected node is then type in
"Add Window", in the small rectangular window in the lower right
on the screen, drawn. In this window, the
Mouse binding are chosen to the existing
Molecular structure is to be added. This binding is
marks a star.
Note that the node with a double bond
Two versions are available, a stretched and
corrugated shape (here with mouse arrow). the stretched
Form is localized, delocalized for the corrugated
Double bonds is provided. The difference is that
that "localized" double bonds "banana bonds"
with one electron in one of the two balls of the dumbbell
p-cloud can be realized. This p-bonds are near the center of the bonded atoms between
stabilized. In the case of "delocalized" are the two balls of the barbell with one electron
filled. There are twice as many p-clouds. These are then usually at the site of the (sp2) on the hull
stable. If there is no opportunity for delocalization, eg with ethene, it does not matter which
Double bond type is selected. Is it the corrugated type, "melt" in the course of the optimization
two p-Double clouds together into a single dumbbell. In the case of benzene, the pz orbitals remain
stand in the place of C-hulls, so that the symmetry D6h and D3h not produced as in localized
Double bonds would be expected. There are then formed overlapping p bonds. This is true
for open-chain conjugated polyenes, what can you try to 1,3-butadiene.

Clear Molecule

Delete the current molecule. Some settings of the program (such as pre-factors), however, remain
receive. While using this command problems, it is recommended that the program FILE
To leave / quit and restart.

Delete a Node

Deletes individual atoms. Delete a node deletes only nodes that have already received a bond. They
must appear at the end of a bough of the tree link.

Make staggered

There are two bonds, a bond and a "lone pair" or two lone pairs chosen
are intended to be staggered to each other. This command is except for the testing of
Conformers and the construction of molecules useful: When will the addition of further nodes
occasionally the location of their outstanding bonds do not match your intention. In this case can
to cause rotation of the node with this command.

Add H's

All free bonds to hydrogen atoms are attached.

Delete H's
There are all hydrogen atoms removed

Close ring

This command ring systems can be built. This is done by two still empty
Bonds, thereby attempting to close the ring. Since ring systems as opposed to
open-chain compounds is not completely correct in general PARAMETERS / find Automatically
parameters need to be parameterized and are therefore awarded by hand, the calculation is
Rings not trivial and something needs to be practiced. In Appendix 1 are given to examples and
Appendix 2 describes how it is done.

VIEW

The commands in this chapter relate to the presentation of the molecule on the screen.

with Balls
Atoms are represented by small spheres and squares.
with Names
Atoms are represented by their standard symbols (such as H, He, Li, etc.)

with class no.

Atoms are represented by icons and a number, its class number. (see PARAMETERS)
with atomic number.
Atoms are represented by symbols and their atomic number. The atomic numbers are not
Atomic number but correspond to the order in which the atoms were added.

with Clouds
The display of the Kimball Cloud is on or off. These balls are in each position of the
Molecular skeleton always drawn as a big circle stereographic projections correctly. to
more realistic representation of ball was deliberately omitted, since they make the skeleton less visible
would. Furthermore, the balls are only very rough approximations of the (observable)
"Electron density" distribution and only computing auxiliary variables without deep physical meaning.

CENTER

In this chapter, commands are grouped, on which the centering of the molecule
affect the screen.
Center of mass
The molecule is centered on its geometric center. I.e. use all turning operations

as the center of rotation.

at nuclear ...
It may be an atom chosen to take place which turning operations.

MEASURE

Commands in this chapter are summarized, which the measuring of the current molecule
allow. For all measurements, atoms are determined as measuring points with the mouse. the
Result is then in the selected unit (see SET / options) in the comment window
displayed.

Distance

Calculates the distance between two measurement points.

Angle

Calculates the angle between the straight line from point one to point two and the straight line from point
two to point three.

Torsion
Calculates the torsion angle between the straight line from point one to point two and the line of
Point to three point four.

WINDOW

The commands in this chapter are for the window management. For general use of
Windows, see Section window technique.

Open a new
It will open a new window in the middle of the screen. A maximum of five windows open
are.

close actual
Closes the current window.

Zoom
Enlarges the active window to the maximum possible size.

Redraw all

Records all new molecule window and its contents.

PARAMETERS

The commands in this chapter can the bonds of an atom parameters

are allocated.
CAUTION: Improper or careless parameterization, the program
crash immediately or in the following statement.

Make a new class

There may be selected a subset of atoms of a previous class then a new

Form class. The number of award class numbers increases by 1.

Edit a class

The parameters of a class can be edited and re-assigned.

Join classes

Two classes are merged. A distinction is made between the "Joining class" and "Joined
class ". selected the first" Joining class "inherit the settings of the" Joined class "to which the
The number of total class numbers assigned to 1 decreases.

Find Automatically

The current molecule are automatically assigned classes and startup parameters. Before this command
is executed two search depths must be entered. The larger the registered numbers,
more pedant the symmetry of the molecule is examined, and the more the parameters are
Then usually also be used.

CALCULATE
In this chapter, arithmetic instructions are summarized.

Energy

The total energy of the molecule, and the virial coefficient (potential energy divided by
kinetic energy) in the current structure are calculated and displayed in the comment box ..

All Energies

This command works the same as Energy. In addition to this, the total energy but
split components of the kinetic and potential energy.

Optimize

Performs a structural optimization by starting from the assigned parameters. Only for
Optimization ticked parameter values are included in the optimization function. "Optimize"
always means the prospect of an energy minima.
It should be noted that optimization of the structure to be optimized with no more than 60
Can work variables. Has a connection more than this, so need simplifying
Assumptions about the structure can be made: reduce the number of classes by
Similar association. FOR EXAMPLE may without appreciable error in a staggered
n-hydrocarbon all H atoms of the same class, the methylene carbon atoms to a further and
the terminal methyl carbon atoms of the third class are allocated. This gives the problem
regardless of the size of the molecule structure of only 6 parameters.

Auto-Find-Prefakt

This command supports the automatic search of pre-factors, ie the empirical parameterization
in the proper sense. To a known molecular structure is given. The program then attempts
aligning the pre-factors as long as the calculated result with the predetermined data well
coincide. This determination of the pre-factors is much less than that which energy
Sizes used, for example And Atomization of formation, as well as terms of the total energy as
Vne, Vnn, Vee, etc. based on the G2Fix.prf Vorfaktorendatei such data. The developed to
Programs are not installed in Kimball.exe.
The current version of the program contains tables of pre-factors, which can be loaded and
have been calibrated to a larger number of well-known compounds, see Appendix 1, FILE and

Introduction.
Fig.10: The Auto-Find-Prefakt Box
Figure 11: The pre-factors table

Edit with Prefactors a window is opened is specified in the optimized pre-factors which
should be. The factor is identified with a special code to the following scheme
(index 1, index 2, index 3):

Indexl IF = 0 THEN
IF index2 = 0 THEN
(* Pre-factor of the electron-electron repulsion *)
ELSE

Index3 IF = 0 THEN
(* Prefactor of the kinetic energy of the empty cloud of the atom with the nuclear charge index2 *)
ELSE
(* Prefactor of the kinetic energy of the inner (1s) cloud of the atom with nuclear charge index2
END
END
ELSE
Index3 IF = 0 THEN
(* Prefactor of the kinetic energy of a single bond between the
Atoms with nuclear charge index1 respectively. index 2 *)
ELSIF index3 = 1 THEN
(* Prefactor of the kinetic energy of the S-bond of a double bond
between atoms with nuclear charge indexl respectively. index2 *)
ELSE
(* Prefactor of the kinetic energy of the p-Cloud a double bond
respectively between the atoms with nuclear charge index1. index2 *)
END
END

The indices to be optimized prefactors are entered in the table. The following buttons are
used:

® cursor moves one character to the right

¬ cursor moves one character to the left
- Moves cursor one space to the top
¯ cursor moves one square down
Tab moves cursor one space to the right
Shft-Tab moves cursor one space to the left
Ctrl-Y The field is cleared
Ctrl-Z
All characters from the cursor to the end of the field
be deleted
F1 Below the cursor is inserted a new row
F2 The line on which the cursor is deleted
F3 The input is terminated
Edit Distances with a window is opened in which the molecular structure can be entered. to
Structure description can only distances between atoms of the molecule are used.

Figure 12: The distance table

Under the headings "Atom 1" and "2 atom" are the atomic numbers of the atoms measured in the
Heading "distance", the distance between these atoms, measured in Bohr radii entered. (The
Atomic numbers can be visualized by VIEW / with atomic No..)
With the SAVE command, the entered values can be stored in a file as "Task" (task)
are. The file name extension is used. "TSK".
With such a LOAD tasks can be loaded at a later time.
Go with the bill finally starts. Since the automatic search of parameters quite often
does not converge, and the program must be aborted so surprising is the ability
provided to allow writing a log file. In this file after each iteration, the new
Parameters written. This account shall be also obtained if the program crashes, or
must be interrupted with Ctrl-Break.
dipoles
Calculated the dipole moment of the current molecule in its current structure. The result is in
Comments panel in D (Debye) is displayed.
Force constant
Calculated the force constant of the stretching vibration of an isolated bond. This is done by
Once the selected binding stretched by a small amount, then compressed by a small amount
will. Because of the resulting molecular energies the second derivative of the power (the force constant)
determined numerically. When using this function, it should be noted that one of the legs
Binding of a molecule may occur a lowering of symmetry, and therefore, the parameterization
must be adjusted.
Make a plot
This command is used to automatically create energy diagrams.
Fig.13: The box plot

You will see a dialog box in which the necessary entries can be made for the map:
Start and end at the value of the left resp. the right end of the x-axis indicated. # Points
denotes the number of nodes that are to be determined for the chart. in parameter
Finally, is the number of the parameter to be varied as the independent variable. with the
Call CALC starts the bill. Shows the calculated plot diagram.

Figure 14: Energy diagram

Save with the calculated data. (The default extension is ". PLO"
be used.) The file will be created in ASCII format. The data can thus use an editor
and further processed e.g. be imported into Excel or Lotus-123. With load once
stored data loaded again later.

The commands in this chapter specify the program

Fixed environment.

Options

Multiple options can be set. These were already in Structure Optimization

explained. Values for all pre-factors (prefactors) see Appendix 1

kinetic prefactors

It appears a triangular table in which the pre-factors of the kinetic energies of the clouds
Single bonds are registered. Entering these numbers is completed with F3.

It appears a Deieckstabelle in which the pre-factors of the kinetic energies of the s-cloud of
Double bonds are introduced. Entering these numbers is completed with F3.

It appears a Deieckstabelle in which the pre-factors of the kinetic energies of the p-clouds of
Double bonds are introduced.
e - e prefactors
A table in which the pre-factors of the kinetic energies of the inner 1s2 and the free
Clouds lone pairs, and the prefactor are registered to the electron-electron repulsion. for
the electron-electron repulsion of the two electrons of a doubly occupied in the cloud, there is
current version of the program only one size. It seems that some of these, however, the cloud size and
also depends on the fact whether or not a proton sitting. This calls for further empirical parameters,
on which, however, has been in KIMBALL.EXE version 2.0, omitted.

TRACE

The commands in this chapter are used to manage the trace window.
The add commands work similar to the MEASURE commands. In opposite to these
but the result is written with them in the trace window and then continuously
tracked.

Add Distance

An intramolecular distance is written to the trace window. To specify the distance is the
Specify two atoms necessary, which are selected by left-clicking on its icon ..
Add Angle
An intramolecular angle is written to the trace window. For specification of this angle is the
Specification of three atoms necessary.
Add a twist
A molecular torsion angle is written to the trace window. To specify this angle is
the disclosure required by four atoms.
Delete
An entry in the trace window is deleted. The entry to be deleted is the mouse
respectively. (Left mouse button)
Watch trace
The trace window on or off.
Save trace
The contents of the trace Windows is written together with the molecular energies in a *. TCE.
In this a Cartesian structure matrix is entered also, which for directly as input
Drawing programs such as RASWIN or WebLab Viewer can be used.
Print
The contents of the trace-Windows with the molecule and the energy Cartesian
Atomic coordinates printed. This works with the IBM Proprinter, the HP LaserJet printer
HP Deskjet printers, EPSON inkjet printers and other printers (not dot matrix printers?).

Appendix 1: Parameter set, some examples and comparisons

Parameter set G21205.PRF
Kimball.exe needs, compared with semi-empirical quantum chemical programs, a very small number
Parameters. These have been calibrated on the basis of ab initio calculations of known molecules. These included
CH4, C2H6,
NH3, N2H4, CH3NH2, H2O, H2O2, CH3OH, HF, F2, CH2F2, and C2H4, O2 and HCHO for connections with
Double bonds. The set of parameters is shown in the following four images is still incomplete and
not exactly certain entries (only one digit after the decimal point). So there is still a scope for the
To improve behavior of the program. FOR EXAMPLE you find the molecules LiH, BeH2 until one of the RF with
Gaussian98-G2/G3 improved energy parameterization, which shows how far you can go about. Further, for
reached staggered hydrocarbons with the calibration of the first few members of a transferable parameterization
been, which can be calculated to about C50H102 of formation in a few seconds to tenths of kcal / mol accuracy.
Even with C194H390 s (1GHz PIII) gives the following enthalpy of formation in 81, which is accurate to 1 kcal / mol.
The Parametrisierungskonstanten not mean "prefactors" (prefactors), because the unchanged factor 1.0 in each case
the
Kimball parameterized model is consistent, see Introduction. The factor 1.0 is set when the program
. launch Only when you are already a Projected molecule or Vorfaktorendatei with FILE / Load Molecule or FILE
/ Load Load prefactors, the table fields have entries other than possibly a factor of 1.0. The following four tables
arise when you load the parameter file G21205.PRF. Also try G2Fix.PRF, even incomplete
new parameter file (with still a constant screening constant) or the earlier "standard" ES0706.PRF.
Under the SET command to modify these tables themselves, and thus a class of interest you
Molecules calculate more precisely than is possible with the default parameters. Please save of such changes
Prefactors under a new name FILE / Save prefacors, leading them to you again available
. stand The authors are keen to receive your files and parameters improved in the future with the
To be able to deliver the program.
Kinetic prefactors (single bonds):

p - s Kinetic prefactors (double bonds)

p - p kinetic prefactors (double bonds)
Kinetic pre-factors for lone pairs empty-c., Central central-1s2 clouds c., And
Prefactor ee for the Elektronenabstossung in a doubly occupied cloud
The last value in the table above relates to the electron interaction within a Kimball ball. currently
a single value is provided for in Kimball.exe. It turns out that this is the largest source of error of the whole
Is procedure. You have any kind Kimballkugel, so for example the CH, NH, CC ball etc. a slightly different
Assign value to achieve the precision that, for the above stated, advanced applications
holds, see further below, 2 This expansion of the program is currently in progress.

Examples and comparisons

H2 molecule Li-hydride molecule of tert-butanol HCN

CH4, NH3, H2O, HF CH2F2 boron trifluoride formaldehyde
Difluorformaldehyd N2O3 Nitrous acid Nitric acid
Nitroglycerin S-alanine S-and R-valine glycylglycine
n-hexane, n-alkanes C14H30: cyclo-pentane C100H202
cyclo-hexane radialenes Hexamethylradialene-5-6 p-quinone
Urea 1,4-cyclohexadiene S-aminobutyric acid adamantane
Dimethylformamide, benzene Naphthalene 1,3-Butadiene
EDTA Hydroxypropene c-c-Decane C16H32
Development of the model
1 Na Cl to enlargement and 3d transition metals
In CHEMUNT \ Kimball \ Program en.exe that determines the electronegativity of the elements Cr and "ab initio" is
has already been shown how the extension can be made. The easiest way is a two stage
Operation. It is calculated for the time being any atom of the second period with the He-Ne and Hull. Afterwards, the
8
Electrons of the Ne-hull together as a spherical shell described by the same kinetic energy as the big 4
Double-filled clouds over the He-hull. If this body is now placed in a federation such as H2S or

PH3, it is treated with only one (to be optimized) radius parameters for the Ne shell. This has similarities
with the "frozen core" approximation of different quantum chemical methods, eg GAMESS or Gaussian 94. Onto
this spherical structures, the electron clouds of the second period are now exactly the same structure as those of the
He first on the hull. It is thus spared from a four times larger number of variables and also
of the somewhat unphysical problem, now how the outdoor balls conveniently in the "pits" of the
inner, full, to distribute shell. This process may be repeated, after reaching the bowl Argon
and to chrome are very good values. Moreover, it has not been tested.
These extensions must be built into the program Kimball.exe.
2 Electron interaction
For the Elektronenabstossungsenergie Vee in a common cloud of 6/5R value is * (N - (N / 2) 1/3) Hartree, R in
bohr, N number of electrons calculated. With N = 2, so you get just 6/5R as of Kimball as electrostatic
Superponierter interaction between two spheres of the same charge density determined with one electron. Each
electron
the other is "shielded" from the charge of sitting in the center of the spherical core, so only a
effective nuclear charge effect, which is reduced by the "atomic screening." 6/5R is a screening constant
of 0.4 units of charge. In the introduction there is more to this problem. Here is the only desideratum
noted that even this size must obtain a (empirical) prefactor. In the current version of the program
only an average shielding constant, the same doubly occupied for all clouds contain. When loading the
Vorfaktorentabellen s = 0.3354 (equivalent to the hull of the N atom) is set. In J.C. Slater (1930), this
Constant of 0.3 for Li ... F during E.Clementi & D.L. Raimondi (1963) A new table of atomic screening
suggested in which the values of individual atoms are different in size. Of Li, Be, ..., F they change from 0.3094,
0.3125, .. until 0.3499. Experiments have shown that the precision of the Kimball-bills will be significantly improved
when s is subjected to parameterization.
This adaptation is particularly necessary in the case of spheres containing a proton, ie when bound
Hydrogen atoms. There is a "deeper" reasons about which the density peak at the proton in determining
the correlation energy includes. The hydrogen molecule, there are two peaks in the same density Kimballkugel,
whereby the Vee-value instead 6/5R 6.2475/5R or s = 0.4165 reached, as the following figure shows:

3 program development
Improvement of the front end, the stability (less crashes with bad starting values ...). simplify
Structure input, Windows interface, C / C + + or Java instead of Modula-2 language. Better treatment of
delocalization.
Ability, free radicals, excited states (except He (1s2s and He (1s2p)!) To calculate. Issue of
Enthalpies of formation at 0 K. improve the determination of the vibrational spectra (and thermodynamic
Functions), NMR shielding constants. Enhancements to the crystal lattice (see Diamond and Li metal).
Most of these desiderata are already implemented in independent programs. You must now in the

Annex 2: Composition with ring closure

We want to build and calculate p-quinone. The following are shown to all the steps in detail. the
whole appears thus probably much more complicated than it turns out after a little practice! All of these
Operations, then go with the mouse in a few seconds on the stage.

After the contexts of the O atom with the double bond

a carbon atom, two further C-atoms of the same type as
left attached on the single bonds. Since the program does not
knows what we want to build, the two nodes are the
Double bond attached to the outside. We must correct that,
where we click EDIT / Make staggered and then use the mouse
the two arrows labeled "Legs" button. The result is
then the following picture:

With the left carbon atom we must repeat the process. now
to two other carbon atoms with the prepared double bond
are appended:

The last C atom must return to the single bond

are attached, the location of the set up
But double bond is not known and prompt wrong
recognized, see next figure:
We must turn staggered EDIT / make again to the
Double bond to turn outwards and the second O-atom
Append next picture. Now the molecule is apparently ready
established. If we would now call EDIT / ADD H's, were
However, we 6 instead of 4 hydrogen atoms, because the next on the
Image with arrows labeled "bond" is not closed yet!

To close the ring you click Edit / Close Ring to and click
then merging the two "legs" at the arrows.
Now, four are still "free valences" which by EDIT / ADD
H's are saturated with hydrogen atoms. In order afterwards to
To stride calculation of Chinon, the variables are initial values
associated with Parameters / find automatically. At the
Ring junction resulting new bond hit two
Binding directions each other so that in the parameterization of the
Angle is not a priori known, the exact conformation (but with
much more programming effort

Unfortunately we propose here the redundant information still

once a trick: the automatically assigned
OC angle remove the double bond to the next
CC bond! One could now PARAMETERS / Edit a
class looking for the scapegoat. If you are still little
Have practice with editing a parameter, recommends
the call of EDIT / Make staggered again:
 Then click on the bottom left double bond and
on the pathological double bond in the white
area.
Already she jumps out and we get:
Now everything is correct, the classes are the
Symmetry corresponding to fully
assigned and the bill can be
CALCULATE / Optimize start. There are
17 variable sizes to optimize
involved. Here you have this command two
Start up times (the second and
are very short, third round) until the
good final result the next figure
gets. You can clearly see that in the
Optimization resulting structural change
with respect to the associated starting values.

The display of a stereo image is not required for this flat molecule. The tables below compare the
Result with quantum chemical methods. The only significant difference, however, only in the better
Gaussian bill comes to the fore, the partial double bond character of the bond C2C3, with the
But 1:49 is a little shorter than the single bond with 1:54 Å is still significantly longer than the
C3C3 double bond with 1:32 ANG ..
Comparison of results with quantum chemical methods
1 Energy and other data (all with 300MHz Pentium II under Windows NT 4.0)
Method model Chemicals Energy (Hartree) virial computation time starting structure
Kimball default parameters -376.4715 2.00007 1 min de novo
Gaussian94W (1) RHF/STO-3G (5d, 7f) -374.3533 2.089 2 min 43s of Kimball
Gaussian94W (2) RHF/6-31G (D) -379.2356 2015 27 min 31s of Kimball

2 Structure variables, Class numbers based on last picture above (angstrom / degr.)

Symmetry method (calc.) dO1C2 dC2C3 dC3C3 dC3H4 <O1C2C3 <H4C3C2

Kimball D2h 1.194 1.542 1.323 1.087 117.96 118.90
Gaussian94W (1) D2h 1.227 1.541 1.317 1.084 115.63 116.02
Gaussian94W (2) D2h 1.194 1.489 1.323 1.074 117.20 115.84

Second part of the story

Just watched the construction of

p-quinone was the location of the
p-clouds over the CC and
OC bonds not to
Enabled optimization and
the parameters p-tang = 0.5 in the
Binding center set. For
CC bond, this is true. For
However, the polar O-C bond is not.
If you highlight a C2 atom with
PARAMETERS / Edit a class and
then you select Edit p's we see
that the position of the parameter 22
p-clouds of the OC bond governs.
When one of these optimization
marked, the result is a more
milliHartree than 43 or 27 kcal / mol
stable molecule. While viewing
but the cloud formations falls
in that the two O-C bonds
just reverse shifts
having, in a direction
O in the other direction

C-atom.

The injured D2h symmetry comes from since we one O atom in the structure of the molecule as the first,
have added the second as the last node. Characterized the atomic number is smaller than that of the first thereon
suspended carbon atom, the second O atom is reversed. p-tang is the position of the atom lower
Atomic number to that of higher atomic number, are indifferent as the class numbers. To the two
To treat the same O atoms, both the same rank order with respect to the double bond partners
comprise so have an atomic number higher or lower than the C-atom. If we want to take that into account
we must either build the molecule different from above, because the atomic numbers subsequently changed
or may be the following simple correction install:

PARAMETER / make a new class

we click on the atom O8 of
the above figure, in which the
Atomic numbers of the structure shown
(with right-click anywhere in the
Image and pay). We have now
O5 generates a class and
Repeat the procedure with the
C7 atom adjacent to it in the
different from the other C = O
Divide class C6 (left
the class numbers are indicated).
Now the two C = O can
Bonds independently
be optimized. C6 we arrange with
PARAMETERS / edit a class (with the
left mouse button on the new
C6 atom click with the right
Mouse button and pay) the new
Parameters in the opening
Table, in which we empty the
Squares next to the white numbers
. click The same we repeat
the new O5. If O1 is PARAMETER / edit
a class, the parameter 22 set to 0.8, so that the p-cloud direction C atom optimized. Now with ENERGY / Optimize
the calculation again, whereupon a D2h molecule presented in the correct form. It is now a further small increase in
stability 5 of milliHartree determine. The two files are in the molecule kimball.zip download as pchinon2.mol and
pchinon3.mol included for practice, while p-chinon.mol a newly constructed molecular structure with the correct
Contains sequence of the two C = O groups.
H2 Prototype

A molecular computer program, which is not able to calculate the H2 molecule is somehow
unbelievable! To Choose "Select a node" and the H atom in the left box, right side of the symbol with
Dot and dash. After clicking "OK" you placed this node on the screen and click on Edit / Add H's. with
PARAMETERS / Automatically Find and CALCULATE / Optimize immediately obtain the result of the following
figure:

It is particularly striking that the two hydrogen atoms belonging to two classes and the
Optimization method has three variables. The reason is perfectly legitimate: The computer program varies the
Positions of the two protons in the cloud independently and as a third variable, the radius of the sphere!
Only the final result that is a lie removed to +0696, the other at -0696 bohr from the center and both
on a straight line through the center of the sphere. The sum of these eccentricities is substantially equal to the
Sphere radius. If one is subtracted from the total energy from the energy -1.173972 two hydrogen atoms
you get the binding energy in the vibrationless state, 4.73 eV or 109.2 kcal / mol, a very accurate
Value. As bond distance is 0.737 angstrom. receive.
This simple example can also count by hand and does not even need a calculator, see
Introduction.
Lithiumhydride molecule (d LiH 1.56 Angstr. found)
tert-Butanol
This simple example is a branched aliphatic group and a tertiary treatment
Hydroxo group. If you composed this skeleton and then EDIT / ADD H's clicked, then all 10
H atoms, as usual, thrown into a class, while the program even in the simplest analysis symmetry
Note that two different types of carbon atoms present. We then calculated the molecule, one obtains
in a few seconds with -232.9865 Hartree-V / T = 2.00000 and an OH distance of 0.930 angstrom.
PARAMETER / Make a new class, the H atom of the hydroxyl group is done in a separate class and
PARAMETERS / Edit a class marked the Protonexzentrizität for optimization. This gives the result of
the following figure:

The total energy is now -232.9910 Hartree and the OH distance 0.953 angstrom., Offensichtilich a better
Value than the previous one. The energy difference is only 4.5 millihartree or 2.8 kcal / mol.
The symmetry-based allocation of variables with hydrogen atoms is therefore a worthwhile usually only marginally
with respect to the energy. For bond lengths and angles, but almost always.