Re: Neue BSD Webseiten

From: Marc van Woerkom <van.woerkom(at)netcologne.de>
Date: Thu, 1 Apr 1999 14:19:50 +0200 (CEST)

Hallo Martin!

> 1) FreeBSD advocacy page. Zielgruppe sind Leute, die Wissen, dass
> Windows scheisse ist, aber noch nicht wissen, was sie stattdessen
> nehmen sollen. http://www.cons.org/cracauer/freebsd.html

Lesenswert.

Ich wuerde noch Screenshots von sysinstall, Netscape Navigator,
Gimp, wmaker, KDE, gnome, xmame, xanim etc. einhängen - zum einen
um einen Eindruck von der Optik zu bekommen, zum anderen natürlich, um
zeigen, dass auch sehr gute Anwendungen ausserhalb Programmierung
und Kommunikation gibt.

Ein spektakuläres Beispiel für die Linux Emu wäre vielleicht ein
Screenshot der der id Spiele - oder wenigstens der Acrobat Reader,
das ist zumindest die einzige Linux Software die bei mir derzeit
benötigt wird, ansonsten stehen hier nur die Real Audio und Video
Applikationen auf meiner Wunschliste, aber die tun's hier nicht :)

Fuer cvsup und die ports würde ich vielleicht session logs einfügen,
damit man "sieht", wie elegant das gelöst ist.

Ich habe unten ein Beispiel, womit ich einen befreundten Chemiker
von FreeBSD überzeugen wollte (da sollte man evt. was harmloseres nehmen :)

Die wirklich hervorragende Ausstattung von FreeBSD mit Netzwerksoftware
(Apache, Samba, viele Tools, Kryptographisches, etc.) kommt bei
Dir ein wenig kurz.

BTW irgendwo steht "cratch" statt "scratch".

Grüsse,
Marc

-------------------------------------------------------------------------------
Hi!

Vorhin lief cvsup bei mir, d.h. ich hole mir damit die neuesten
Sourcen des FreeBSD Unix Systems von einem der Server im Internet.

Und rate mal, was seit heute mit dabei ist: mopac!

...........................................................................

     /usr/ports/misc/mopac/pkg:
     total 10
     drwxr-xr-x 2 root wheel 512 Apr 1 11:07 .
     drwxr-xr-x 5 root wheel 512 Apr 1 11:07 ..
     -rw-r--r-- 1 root wheel 59 Apr 1 10:06 COMMENT
     -rw-r--r-- 1 root wheel 288 Apr 1 10:06 DESCR
     -rw-r--r-- 1 root wheel 121 Apr 1 10:06 PLIST

...........................................................................

COMMENT:

Semi-empirical (MNDO, etc.) molecular orbital calculation

...........................................................................

DESCR:

    This is a port of MOPAC7, semi-empirical (MNDO, AM1, PM3, MINDO/3)
    molecular orbital calculation.
    Public domain version of MO
    This port uses Linux patch.

    Minematsu makes FreeBSD patchs, and Miyamoto is porting them.
    And enlarging max atoms as MAXHEV=50 & MAXLIT=50.
    --
    rmiya

...........................................................................

Hier sind offenbar ein paar Japaner am Werk.

Beim FreeBSD ports system holt man sich ein kleines Archiv, in dem
drin steht, um was es sich handelt (s.o.) und wie man das Paket aus
dem Netz saugen und bauen kann:

...........................................................................

Makefile:

    # New ports collection makefile for: mopac
    # Version required: 7
    # Date created: 1997-04-23
    # Whom: Ryo MIYAMOTO <rmiya(at)cc.hirosaki-u.ac.jp>
    #
    # $Id: Makefile,v 1.1.1.1 1999/04/01 08:06:43 taoka Exp $
    #

    DISTNAME= mopac7
    PKGNAME= mopac-7.02
    CATEGORIES= misc biology
    MASTER_SITES= ftp://ccl.osc.edu/pub/chemistry/software/SOURCES/FORTRAN/mopac7_sources/
    DISTFILES= mopac7.tar.Z mopac7-man.tar.Z

    PATCH_SITES= ftp://ccl.osc.edu/pub/chemistry/software/LINUX/mopac7/old-version-95.06.21/
    PATCHFILES= mopac7-linux.diff.Z
    PATCH_DIST_STRIP= -p1

MAINTAINER= rmiya(at)cc.hirosaki-u.ac.jp

USE_GMAKE= yes

post-patch:
${CP} ${WRKDIR}/${DISTNAME}/esp.rof ${WRKDIR}/${DISTNAME}/esp.f

    pre-install:
            ${CP} ${FILESDIR}/rmopac ${WRKDIR}/${DISTNAME}/rmopac
            ${RM} -rf ${PREFIX}/share/doc/mopac
            ${MKDIR} ${PREFIX}/share/doc/mopac

    post-install:
            ${INSTALL_DATA} ${FILESDIR}/h2o.dat ${PREFIX}/share/doc/mopac/
            ${INSTALL_DATA} ${WRKDIR}/mopac7-man/mopac.tex ${PREFIX}/share/doc/mopac/
            ${INSTALL_DATA} ${WRKDIR}/mopac7-man/mopac.dvi ${PREFIX}/share/doc/mopac

.include <bsd.port.mk>

...........................................................................

Aus diesem Makefile kannst Du entnehmen, wer es gemacht hat

Ryo MIYAMOTO <rmiya(at)cc.hirosaki-u.ac.jp>

und wo die Quellen stehen

MASTER_SITES= ftp://ccl.osc.edu/pub/chemistry/software/SOURCES/FORTRAN/mopac7_sources/
DISTFILES= mopac7.tar.Z mopac7-man.tar.Z

Da die Software weiter noch für FreeBSD ein wenig geändert werden muss, gibt es
irgendwo patches dafür:

PATCH_SITES= ftp://ccl.osc.edu/pub/chemistry/software/LINUX/mopac7/old-version-95.06.21/
PATCHFILES= mopac7-linux.diff.Z

Fuer den Benutzer ist holen und installieren dann simpel:

root(at)oranje# cd /usr/ports/misc/mopac
root(at)oranje# make

der Rest get automatisch:

>> mopac7.tar.Z doesn't seem to exist on this system.
>> Attempting to fetch from ftp://ccl.osc.edu/pub/chemistry/software/SOURCES/FORTRAN/mopac7_sources/.
  Receiving mopac7.tar.Z (606379 bytes)
  Receiving mopac7.tar.Z (606379 bytes): 5%
    .
    .
   606379 bytes transfered in 93.3 seconds (6.35 Kbytes/s)
>> mopac7-man.tar.Z doesn't seem to exist on this system.
>> Attempting to fetch from ftp://ccl.osc.edu/pub/chemistry/software/SOURCES/FORTRAN/mopac7_sources/.
  Receiving mopac7-man.tar.Z (467295 bytes)
  Receiving mopac7-man.tar.Z (467295 bytes): 5%
    .
    .
  467295 bytes transfered in 75.0 seconds (6.08 Kbytes/s)
>> mopac7-linux.diff.Z doesn't seem to exist on this system.
>> Attempting to fetch from ftp://ccl.osc.edu/pub/chemistry/software/LINUX/mopac7/old-version-95.06.21/.
  Receiving mopac7-linux.diff.Z (134772 bytes)
    .
    .
  134772 bytes transfered in 18.4 seconds (7.16 Kbytes/s)
  ===> Extracting for mopac-7.02
>> Checksum OK for mopac7.tar.Z.
>> Checksum OK for mopac7-man.tar.Z.
>> Checksum OK for mopac7-linux.diff.Z.
  ===> mopac-7.02 depends on executable: gmake - found
  ===> Patching for mopac-7.02
  ===> Applying distribution patches for mopac-7.02
  ===> Applying FreeBSD patches for mopac-7.02
  /bin/cp /usr/ports/misc/mopac/work/mopac7/esp.rof /usr/ports/misc/mopac/work/mopac7/esp.f
  ===> Configuring for mopac-7.02
  ===> Building for mopac-7.02
  f77 -O2 -w -c aababc.f -o aababc.o
  f77 -O2 -w -c addfck.f -o addfck.o
  f77 -O2 -w -c addhcr.f -o addhcr.o
  f77 -O2 -w -c addnuc.f -o addnuc.o
  f77 -O2 -w -c analyt.f -o analyt.o
  f77 -O2 -w -c anavib.f -o anavib.o
  f77 -O2 -w -c axis.f -o axis.o
  f77 -O2 -w -c block.f -o block.o
  f77 -O2 -w -c bonds.f -o bonds.o
  f77 -O2 -w -c brlzon.f -o brlzon.o
  f77 -O2 -w -c btoc.f -o btoc.o
  f77 -O2 -w -c calpar.f -o calpar.o
  f77 -O2 -w -c capcor.f -o capcor.o
  f77 -O2 -w -c cdiag.f -o cdiag.o
          arg 7: here real variable, previously complex variable.
          arg 2: here real variable, previously complex variable.
          arg 3: here real variable, previously complex variable.
  f77 -O2 -w -c chrge.f -o chrge.o
  f77 -O2 -w -c cnvg.f -o cnvg.o
  f77 -O2 -w -c compfg.f -o compfg.o
  f77 -O2 -w -c consts.f -o consts.o
  f77 -O2 -w -c cqden.f -o cqden.o
  f77 -O2 -w -c datin.f -o datin.o
  f77 -O2 -w -c dcart.f -o dcart.o
  f77 -O2 -w -c delmol.f -o delmol.o
  f77 -O2 -w -c delri.f -o delri.o
  f77 -O2 -w -c denrot.f -o denrot.o
  f77 -O2 -w -c densit.f -o densit.o
  f77 -O2 -w -c depvar.f -o depvar.o
  f77 -O2 -w -c deri0.f -o deri0.o
  f77 -O2 -w -c deri1.f -o deri1.o
  f77 -O2 -w -c deri2.f -o deri2.o
  f77 -O2 -w -c deri21.f -o deri21.o
  f77 -O2 -w -c deri22.f -o deri22.o
  f77 -O2 -w -c deri23.f -o deri23.o
  f77 -O2 -w -c deritr.f -o deritr.o
  f77 -O2 -w -c deriv.f -o deriv.o
  f77 -O2 -w -c dernvo.f -o dernvo.o
  f77 -O2 -w -c ders.f -o ders.o
  f77 -O2 -w -c dfock2.f -o dfock2.o
  f77 -O2 -w -c dfpsav.f -o dfpsav.o
  f77 -O2 -w -c dgemm.f -o dgemm.o
  f77 -O2 -w -c dgemv.f -o dgemv.o
  f77 -O2 -w -c dger.f -o dger.o
  f77 -O2 -w -c dgetf2.f -o dgetf2.o
  f77 -O2 -w -c dgetrf.f -o dgetrf.o
  f77 -O2 -w -c dgetri.f -o dgetri.o
  f77 -O2 -w -c diag.f -o diag.o
  f77 -O2 -w -c diat.f -o diat.o
  f77 -O2 -w -c diat2.f -o diat2.o
  f77 -O2 -w -c diegrd.f -o diegrd.o
  f77 -O2 -w -c dielen.f -o dielen.o
  f77 -O2 -w -c diis.f -o diis.o
  f77 -O2 -w -c dijkl1.f -o dijkl1.o
  f77 -O2 -w -c dijkl2.f -o dijkl2.o
  f77 -O2 -w -c dipind.f -o dipind.o
  f77 -O2 -w -c dipole.f -o dipole.o
  f77 -O2 -w -c dlaswp.f -o dlaswp.o
  f77 -O2 -w -c dofs.f -o dofs.o
  f77 -O2 -w -c dot.f -o dot.o
  f77 -O2 -w -c drc.f -o drc.o
  f77 -O2 -w -c drcout.f -o drcout.o
  f77 -O2 -w -c dtrmm.f -o dtrmm.o
  f77 -O2 -w -c dtrmv.f -o dtrmv.o
  f77 -O2 -w -c dtrsm.f -o dtrsm.o
  f77 -O2 -w -c dtrti2.f -o dtrti2.o
  f77 -O2 -w -c dtrtri.f -o dtrtri.o
  f77 -O2 -w -c dvfill.f -o dvfill.o
  f77 -O2 -w -c ef.f -o ef.o
  f77 -O2 -w -c enpart.f -o enpart.o
  f77 -O2 -w -c esp.f -o esp.o
  f77 -O2 -w -c exchng.f -o exchng.o
  f77 -O2 -w -c ffhpol.f -o ffhpol.o
  f77 -O2 -w -c flepo.f -o flepo.o
  f77 -O2 -w -c fmat.f -o fmat.o
  f77 -O2 -w -c fock1.f -o fock1.o
  f77 -O2 -w -c fock2.f -o fock2.o
  f77 -O2 -w -c force.f -o force.o
  f77 -O2 -w -c formxy.f -o formxy.o
  f77 -O2 -w -c forsav.f -o forsav.o
  f77 -O2 -w -c frame.f -o frame.o
  f77 -O2 -w -c freqcy.f -o freqcy.o
  f77 -O2 -w -c geout.f -o geout.o
  f77 -O2 -w -c geoutg.f -o geoutg.o
  f77 -O2 -w -c getgeg.f -o getgeg.o
  f77 -O2 -w -c getgeo.f -o getgeo.o
  f77 -O2 -w -c getsym.f -o getsym.o
  f77 -O2 -w -c gettxt.f -o gettxt.o
  f77 -O2 -w -c gmetry.f -o gmetry.o
  f77 -O2 -w -c gover.f -o gover.o
  f77 -O2 -w -c greenf.f -o greenf.o
  f77 -O2 -w -c grid.f -o grid.o
  f77 -O2 -w -c h1elec.f -o h1elec.o
  f77 -O2 -w -c haddon.f -o haddon.o
  f77 -O2 -w -c hcore.f -o hcore.o
  f77 -O2 -w -c helect.f -o helect.o
  f77 -O2 -w -c hqrii.f -o hqrii.o
  f77 -O2 -w -c ijkl.f -o ijkl.o
  f77 -O2 -w -c ilaenv.f -o ilaenv.o
  f77 -O2 -w -c initsv.f -o initsv.o
  f77 -O2 -w -c interp.f -o interp.o
  f77 -O2 -w -c iter.f -o iter.o
  f77 -O2 -w -c jcarin.f -o jcarin.o
  f77 -O2 -w -c linmin.f -o linmin.o
  f77 -O2 -w -c local.f -o local.o
  f77 -O2 -w -c locmin.f -o locmin.o
  f77 -O2 -w -c lsame.f -o lsame.o
  f77 -O2 -w -c makpol.f -o makpol.o
  f77 -O2 -w -c mamult.f -o mamult.o
  f77 -O2 -w -c matou1.f -o matou1.o
  f77 -O2 -w -c matout.f -o matout.o
  f77 -O2 -w -c matpak.f -o matpak.o
  f77 -O2 -w -c meci.f -o meci.o
  f77 -O2 -w -c mecid.f -o mecid.o
  f77 -O2 -w -c mecih.f -o mecih.o
  f77 -O2 -w -c mecip.f -o mecip.o
  f77 -O2 -w -c moldat.f -o moldat.o
  f77 -O2 -w -c molval.f -o molval.o
  f77 -O2 -w -c mopac.f -o mopac.o
  f77 -O2 -w -c mullik.f -o mullik.o
  f77 -O2 -w -c mult.f -o mult.o
  f77 -O2 -w -c nllsq.f -o nllsq.o
  f77 -O2 -w -c nuchar.f -o nuchar.o
  f77 -O2 -w -c parsav.f -o parsav.o
  f77 -O2 -w -c partxy.f -o partxy.o
  f77 -O2 -w -c pathk.f -o pathk.o
  f77 -O2 -w -c paths.f -o paths.o
  f77 -O2 -w -c perm.f -o perm.o
  f77 -O2 -w -c polar.f -o polar.o
  f77 -O2 -w -c powsav.f -o powsav.o
  f77 -O2 -w -c powsq.f -o powsq.o
  f77 -O2 -w -c prtdrc.f -o prtdrc.o
  f77 -O2 -w -c quadr.f -o quadr.o
  f77 -O2 -w -c react1.f -o react1.o
  f77 -O2 -w -c reada.f -o reada.o
  f77 -O2 -w -c readmo.f -o readmo.o
  f77 -O2 -w -c refer.f -o refer.o
  f77 -O2 -w -c repp.f -o repp.o
  f77 -O2 -w -c rotat.f -o rotat.o
  f77 -O2 -w -c rotate.f -o rotate.o
  f77 -O2 -w -c rsp.f -o rsp.o
  f77 -O2 -w -c search.f -o search.o
  f77 -O2 -w -c second.f -o second.o
  f77 -O2 -w -c setupg.f -o setupg.o
  f77 -O2 -w -c solrot.f -o solrot.o
  f77 -O2 -w -c swap.f -o swap.o
  f77 -O2 -w -c sympro.f -o sympro.o
  f77 -O2 -w -c symtry.f -o symtry.o
  f77 -O2 -w -c symtrz.f -o symtrz.o
  f77 -O2 -w -c thermo.f -o thermo.o
  f77 -O2 -w -c timer.f -o timer.o
  f77 -O2 -w -c timout.f -o timout.o
  f77 -O2 -w -c update.f -o update.o
  f77 -O2 -w -c upsurf.f -o upsurf.o
  f77 -O2 -w -c vecprt.f -o vecprt.o
  f77 -O2 -w -c writmo.f -o writmo.o
  f77 -O2 -w -c wrtkey.f -o wrtkey.o
  f77 -O2 -w -c wrttxt.f -o wrttxt.o
  f77 -O2 -w -c xerbla.f -o xerbla.o
  f77 -O2 -w -c xyzint.f -o xyzint.o
  cc -O -pipe -c etime.c -o etime.o
  cc -O -pipe -c fdate.c -o fdate.o
  Loading MOPAC7 ... f77 -O aababc.o addfck.o addhcr.o addnuc.o analyt.o anavib.o axis.o block.o bonds.o brlzon.o btoc.o calpar.o capcor.o cdiag.o chrge.o cnvg.o compfg.o consts.o cqden.o datin.o dcart.o delmol.o delri.o denrot.o densit.o depvar.o deri0.o deri1.o deri2.o deri21.o deri22.o deri23.o deritr.o deriv.o dernvo.o ders.o dfock2.o dfpsav.o dgemm.o dgemv.o dger.o dgetf2.o dgetrf.o dgetri.o diag.o diat.o diat2.o diegrd.o dielen.o diis.o dijkl1.o dijkl2.o dipind.o dipole.o dlaswp.o dofs.o dot.o drc.o drcout.o dtrmm.o dtrmv.o dtrsm.o dtrti2.o dtrtri.o dvfill.o ef.o enpart.o esp.o exchng.o ffhpol.o flepo.o fmat.o fock1.o fock2.o force.o formxy.o forsav.o frame.o freqcy.o geout.o geoutg.o getgeg.o getgeo.o getsym.o gettxt.o gmetry.o gover.o greenf.o grid.o h1elec.o haddon.o hcore.o helect.o hqrii.o ijkl.o ilaenv.o initsv.o interp.o iter.o jcarin.o linmin.o local.o locmin.o lsame.o makpol.o mamult.o matou1.o matout.o matpak.o meci.o mecid.o mecih.o mecip.o moldat.o molval.o m!
!
opac.o mullik.o mult.o nllsq.o nuchar.o parsav.o partxy.o pathk.o paths.o perm.o polar.o powsav.o powsq.o prtdrc.o quadr.o react1.o reada.o readmo.o refer.o repp.o rotat.o rotate.o rsp.o search.o second.o setupg.o solrot.o swap.o sympro.o symtry.o symtrz.o thermo.o timer.o timout.o update.o upsurf.o vecprt.o writmo.o wrtkey.o wrttxt.o xerbla.o xyzint.o etime.o fdate.o -o MOPAC7
  done
  root(at)oranje#

Installation ist ebenfalls ein Klacks:

  root(at)oranje# make install
  ===> Installing for mopac-7.02
  /bin/cp /usr/ports/misc/mopac/files/rmopac /usr/ports/misc/mopac/work/mopac7/rmopac
  /bin/rm -rf /usr/local/share/doc/mopac
  /bin/mkdir -p /usr/local/share/doc/mopac
  strip MOPAC7
  chmod 755 MOPAC7 rmopac
  chown root.bin MOPAC7 rmopac
  /bin/cp -p MOPAC7 /usr/local/bin/MOPAC7
  /bin/cp -p rmopac /usr/local/bin/rmopac
  ===> Generating temporary packing list
  install -c -o root -g wheel -m 444 /usr/ports/misc/mopac/files/h2o.dat /usr/local/share/doc/mopac/
  install -c -o root -g wheel -m 444 /usr/ports/misc/mopac/work/mopac7-man/mopac.tex /usr/local/share/doc/mopac/
  install -c -o root -g wheel -m 444 /usr/ports/misc/mopac/work/mopac7-man/mopac.dvi /usr/local/share/doc/mopac
  ===> Registering installation for mopac-7.02
  root(at)oranje#

Mal schauen:

  root(at)oranje# cd /usr/local/share/doc/mopac
  root(at)oranje# ls -l
  total 961
  -r--r--r-- 1 root wheel 276 Apr 1 12:07 h2o.dat
  -r--r--r-- 1 root wheel 522632 Apr 1 12:07 mopac.dvi
  -r--r--r-- 1 root wheel 436772 Apr 1 12:07 mopac.tex
  root(at)oranje#

Also Doku und Datenfile fuer Wasser:

  oranje# cat h2o.dat
  pm3 vector gnorm=0
  h2o.dat
  h2o.dat
   O 0.0000000 0 0.000000 0 0.000000 0 0 0 0 0.0000
   H 0.9730005 1 0.000000 0 0.000000 0 1 0 0 0.0000
   H 0.9730879 1 104.580675 1 0.000000 0 1 2 0 0.0000
  root(at)oranje#

Ein Testlauf:

  root(at)oranje# rmopac h2o
  0.1u 0.0s 0:00.20 55.0% 987+58770k 0+12io 0pf+0w
  job h2o is finished
   pm3 vector gnorm=0
  h2o.dat
  h2o.dat
  root(at)oranje#

Ergebnis:

  total 976
  drwxr-xr-x 2 root wheel - 512 Apr 1 12:17 ./
  drwxr-xr-x 22 root wheel - 512 Apr 1 12:07 ../
  -rw-r--r-- 1 root wheel - 1220 Apr 1 12:13 h2o.arc
  -r--r--r-- 1 root wheel - 276 Apr 1 12:07 h2o.dat
  -rw-r--r-- 1 root wheel - 3040 Apr 1 12:13 h2o.log
  -rw-r--r-- 1 root wheel - 7402 Apr 1 12:13 h2o.out
  -r--r--r-- 1 root wheel - 522632 Apr 1 12:07 mopac.dvi
  -r--r--r-- 1 root wheel - 436772 Apr 1 12:07 mopac.tex
  root(at)oranje#

Mal in den Output schauen:

  root(at)oranje# cat h2o.out
   *******************************************************************************
   ** MOPAC FOR LINUX (PUBLIC DOMAIN VERSION) MTA ATOMKI, Debrecen, 95-JUN-21 **
   ** Porting to FreeBSD 2.1R by Hiroki Minematu and Ryo MIYAMOTO, 1997-04-23 **
   *******************************************************************************

PM3 CALCULATION RESULTS

   *******************************************************************************
   * MOPAC: VERSION 7.02 CALC'D. Thu Apr 1 12:13:10 1999
   * VECTORS - FINAL EIGENVECTORS TO BE PRINTED
   * T= - A TIME OF 3600.0 SECONDS REQUESTED
   * DUMP=N - RESTART FILE WRITTEN EVERY 3600.0 SECONDS
   * PM3 - THE PM3 HAMILTONIAN TO BE USED
   * GNORM= - EXIT WHEN GRADIENT NORM DROPS BELOW .000
   ***********************************************************************050BY050
   PM3 VECTOR GNORM=0
   h2o.dat
   h2o.dat

      ATOM CHEMICAL BOND LENGTH BOND ANGLE TWIST ANGLE
     NUMBER SYMBOL (ANGSTROMS) (DEGREES) (DEGREES)
      (I) NA:I NB:NA:I NC:NB:NA:I NA NB NC

        1 O
        2 H .97300 * 1
        3 H .97309 * 104.58067 * 1 2

CARTESIAN COORDINATES

NO. ATOM X Y Z

       1 O .0000 .0000 .0000
       2 H .9730 .0000 .0000
       3 H -.2450 .9417 .0000

       MOLECULAR POINT GROUP : C2V
    H: (PM3): J. J. P. STEWART, J. COMP. CHEM. 10, 209 (1989).
    O: (PM3): J. J. P. STEWART, J. COMP. CHEM. 10, 209 (1989).

RHF CALCULATION, NO. OF DOUBLY OCCUPIED LEVELS = 4

              INTERATOMIC DISTANCES
  0
                    O 1 H 2 H 3
   ------------------------------------------
       O 1 .000000
       H 2 .973000 .000000
       H 3 .973088 1.539590 .000000

    GNORM HAS BEEN SET TOO LOW, RESET TO 0.01
   CYCLE: 1 TIME: .01 TIME LEFT: 3600.0 GRAD.: 8.605 HEAT:-53.24651
   CYCLE: 2 TIME: .00 TIME LEFT: 3600.0 GRAD.: 9.305 HEAT:-53.39151
   CYCLE: 3 TIME: .00 TIME LEFT: 3600.0 GRAD.: 1.855 HEAT:-53.42466
   CYCLE: 4 TIME: .01 TIME LEFT: 3600.0 GRAD.: .062 HEAT:-53.42643
   CYCLE: 5 TIME: .00 TIME LEFT: 3600.0 GRAD.: .092 HEAT:-53.42645
   CYCLE: 6 TIME: .01 TIME LEFT: 3600.0 GRAD.: .026 HEAT:-53.42645
   CYCLE: 7 TIME: .00 TIME LEFT: 3600.0 GRAD.: .018 HEAT:-53.42645
   CYCLE: 8 TIME: .00 TIME LEFT: 3600.0 GRAD.: .021 HEAT:-53.42645
   CYCLE: 9 TIME: .01 TIME LEFT: 3600.0 GRAD.: .021 HEAT:-53.42645
   CYCLE: 10 TIME: .00 TIME LEFT: 3600.0 GRAD.: .021 HEAT:-53.42645
   CYCLE: 11 TIME: .01 TIME LEFT: 3599.9 GRAD.: .021 HEAT:-53.42645
   CYCLE: 12 TIME: .00 TIME LEFT: 3599.9 GRAD.: .022 HEAT:-53.42645
   CYCLE: 13 TIME: .01 TIME LEFT: 3599.9 GRAD.: .021 HEAT:-53.42645
   CYCLE: 14 TIME: .00 TIME LEFT: 3599.9 GRAD.: .021 HEAT:-53.42645
   CYCLE: 15 TIME: .00 TIME LEFT: 3599.9 GRAD.: .021 HEAT:-53.42645

                      NO POINT LOWER IN ENERGY THAN THE STARTING POINT
                      COULD BE FOUND IN THE LINE MINIMIZATION
   CYCLE: 16 TIME: .01 TIME LEFT: 3599.9 GRAD.: .021 HEAT:-53.42645
   CYCLE: 17 TIME: .01 TIME LEFT: 3599.9 GRAD.: .021 HEAT:-53.42645
   CYCLE: 18 TIME: .00 TIME LEFT: 3599.9 GRAD.: .021 HEAT:-53.42645

                      NO POINT LOWER IN ENERGY THAN THE STARTING POINT
                      COULD BE FOUND IN THE LINE MINIMIZATION
   CYCLE: 19 TIME: .00 TIME LEFT: 3599.9 GRAD.: .021 HEAT:-53.42645
   CYCLE: 20 TIME: .01 TIME LEFT: 3599.9 GRAD.: .021 HEAT:-53.42645
   CYCLE: 21 TIME: .00 TIME LEFT: 3599.9 GRAD.: .021 HEAT:-53.42645

                      NO POINT LOWER IN ENERGY THAN THE STARTING POINT
                      COULD BE FOUND IN THE LINE MINIMIZATION
   CYCLE: 22 TIME: .01 TIME LEFT: 3599.9 GRAD.: .021 HEAT:-53.42645

HEAT OF FORMATION IS ESSENTIALLY STATIONARY

   -------------------------------------------------------------------------------
   PM3 VECTOR GNORM=0
   h2o.dat
   h2o.dat

PETERS TEST WAS SATISFIED IN BFGS OPTIMIZATION
SCF FIELD WAS ACHIEVED

                                  PM3 CALCULATION
                                                         VERSION 7.02
                                                         Thu Apr 1 12:13:10 1999

FINAL HEAT OF FORMATION = -53.42645 KCAL

            TOTAL ENERGY = -324.90689 EV
            ELECTRONIC ENERGY = -474.29132 EV
            CORE-CORE REPULSION = 149.38443 EV

            IONIZATION POTENTIAL = 12.31649
            NO. OF FILLED LEVELS = 4
            MOLECULAR WEIGHT = 18.015

SCF CALCULATIONS = 66
COMPUTATION TIME = .102 SECONDS

      ATOM CHEMICAL BOND LENGTH BOND ANGLE TWIST ANGLE
     NUMBER SYMBOL (ANGSTROMS) (DEGREES) (DEGREES)
      (I) NA:I NB:NA:I NC:NB:NA:I NA NB NC

        1 O
        2 H .95094 * 1
        3 H .95093 * 107.69412 * 1 2

              INTERATOMIC DISTANCES
  0
                    O 1 H 2 H 3
   ------------------------------------------
       O 1 .000000
       H 2 .950943 .000000
       H 3 .950932 1.535660 .000000

MOLECULAR POINT GROUP : C2V

EIGENVECTORS

Root No. 1 2 3 4 5 6

1 A1 1 B2 2 A1 1 B1 3 A1 2 B2

-36.826 -17.581 -14.523 -12.316 4.060 5.332

    S O 1 .8779 .0000 .3331 .0000 -.3440 .0000
    Px O 1 .0619 -.6201 -.4924 .0000 -.3189 -.5171
    Py O 1 .0847 .4531 -.6740 .0000 -.4365 .3778
    Pz O 1 .0000 .0000 .0000 -1.0000 .0000 .0000
    S H 2 .3304 -.4529 -.3101 .0000 .5429 .5430
    S H 3 .3304 .4529 -.3101 .0000 .5429 -.5431

NET ATOMIC CHARGES AND DIPOLE CONTRIBUTIONS

           ATOM NO. TYPE CHARGE ATOM ELECTRON DENSITY
             1 O -.3586 6.3586
             2 H .1793 .8207
             3 H .1793 .8207
   DIPOLE X Y Z TOTAL
   POINT-CHG. .570 .780 .000 .966
   HYBRID .456 .624 .000 .772
   SUM 1.026 1.404 .000 1.739

CARTESIAN COORDINATES

NO. ATOM X Y Z

       1 O .0000 .0000 .0000
       2 H .9509 .0000 .0000
       3 H -.2890 .9059 .0000

ATOMIC ORBITAL ELECTRON POPULATIONS

1.76335 1.26175 1.33345 2.00000 .82072 .82072

TOTAL CPU TIME: .11 SECONDS

== MOPAC DONE ==
root(at)oranje#

Klasse!

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Received on Thu 01 Apr 1999 - 14:19:07 CEST