The following changes have to be made to the Public Domain version of Mopac 7, as available at the Computational Chemistry Archive: gopher://www.ccl.net:73/11/software/SOURCES/FORTRAN/mopac7_sources in order to compile it with f2c/gcc combo for MS DOS machine. In addition to the problems reported by Jiro TOYODA , Eberhard Heuser-Hofmann and jstewart@fujitsu.com (Dr. James Stewart) (see original messages at the same URL), several common block and call argument list mismatches, variable names misspellings, uninitialized variables etc. were fixed. Additionally, test data from Mopac6 PD distribution (available at URL gopher://www.ccl.net:73/11/software/SOURCES/FORTRAN/mopac6_sources) was added. Although this version seems to reproduce the heats of formation given in test samples, there is no guarantee it will work for anything else :-) Note for COSMO users: Although (after fixing several problems in the original mopac code) COSMO heats of formation (reported in JCS Perkin Trans II, 1993, pp 799-805) are now reproduced reasonably well (withing few tenths of kcal) and geometry optimization now works both with BFGS and EF, COSMO implementation in Mopac7 is probably not as solid as it could have been. Makefile is configured for cross-compiler running on SGI machine, so some changes will be necessary in order to use it on other platforms. In order to apply these changes, you will need patch, available from the usual places (e.g. ftp://prep.ai.mit.edu/pub/gnu). Serge Pachkovsky, ps@ocisgi7.unizh.ch diff -cdN ../src.old//1scf.dat ./1scf.dat *** ../src.old//1scf.dat --- ./1scf.dat Thu Jan 26 14:22:19 1995 *************** *** 0 **** --- 1,211 ---- + SYMMETRY 1SCF GRADIENTS + Formaldehyde, for Demonstration Purposes + HEAT OF FORMATION SHOULD BE -32.8819 KCAL + O 0.0000000 0 0.000000 0 0.000000 0 0 0 0 -0.2902 + C 1.2164870 1 0.000000 0 0.000000 0 1 0 0 0.2921 + H 1.1061273 1 123.510934 1 0.000000 0 2 1 0 -0.0010 + H 1.1061273 0 123.510934 0 -179.999994 0 2 1 3 -0.0010 + + 3 1 4 + 3 2 4 + + 1SCF T=25M GRADIENTS PULAY PRECISE + DOUBLET RHF ETHYL RADICAL + CALCULATED HEAT OF FORMATION SHOULD BE = 12.824 + C 0.0000000 0 0.000000 0 0.000000 0 0 0 0 -0.1384 + C 1.4791477 1 0.000000 0 0.000000 0 1 0 0 0.0558 + H 1.1093748 1 111.309966 1 0.000000 0 2 1 0 -0.0023 + H 1.1094442 1 111.719813 1 120.266333 1 2 1 3 -0.0035 + H 1.1096173 1 110.109742 1 -119.815906 1 2 1 3 0.0005 + H 1.0819233 1 121.212473 1 38.132703 1 1 2 3 0.0437 + H 1.0817007 1 121.505329 1 -142.585074 1 1 2 3 0.0443 + + 1SCF PRECISE GRADIENTS PULAY BIRADICAL SYMMETRY + BIRADICAL FORM OF ETHYLENE + CALCULATED HEAT OF FORMATION SHOULD BE = 45.146 + C 0.0000000 0 0.000000 0 0.000000 0 0 0 0 -0.1003 + C 1.4411597 1 0.000000 0 0.000000 0 1 0 0 -0.1003 + H 1.0815188 1 120.939334 1 0.000000 0 2 1 0 0.0501 + H 1.0815188 0 120.939334 0 180.000000 0 2 1 3 0.0501 + H 1.0815188 0 120.939334 0 90.000000 0 1 2 3 0.0501 + H 1.0815188 0 120.939334 0 -90.000000 0 1 2 3 0.0501 + + 3 1 4 5 6 + 3 2 4 5 6 + + MECI DEBUG 1SCF PULAY EXCITED SYMMETRY + EXCITED SINGLET STATE OF D2D ETHYLENE + CALCULATED HEAT OF FORMATION SHOULD BE = 106.651 + C 0.0000000 0 0.000000 0 0.000000 0 0 0 0 -0.0931 + C 1.3297665 1 0.000000 0 0.000000 0 1 0 0 -0.0920 + H 1.1003051 1 125.388161 1 0.000000 0 2 1 0 0.0462 + H 1.1003051 0 125.388161 0 180.000000 0 2 1 3 0.0462 + H 1.1003051 0 125.388161 0 90.000000 0 1 2 3 0.0463 + H 1.1003051 0 125.388161 0 -90.000000 0 1 2 3 0.0463 + + 3 1 4 5 6 + 3 2 4 5 6 + + GRADIENTS PULAY TRIPLET SYMMETRY NOANCI SCFCRT=1.D-9 1SCF + RHF TRIPLET FORM OF D2D ETHYLENE + CALCULATED HEAT OF FORMATION SHOULD BE = 45.136 + C 0.0000000 0 0.000000 0 0.000000 0 0 0 0 -0.1003 + C 1.4414372 1 0.000000 0 0.000000 0 1 0 0 -0.1003 + H 1.0819773 1 120.961344 1 0.000000 0 2 1 0 0.0501 + H 1.0819773 0 120.961344 0 180.000000 0 2 1 3 0.0501 + H 1.0819773 0 120.961344 0 90.000000 0 1 2 3 0.0501 + H 1.0819773 0 120.961344 0 -90.000000 0 1 2 3 0.0501 + + 3 1 4 5 6 + 3 2 4 5 6 + + 1SCF GRADIENTS PULAY UHF SYMMETRY + UHF SINGLET FORM OF D2D ETHYLENE + CALCULATED HEAT OF FORMATION SHOULD BE = 39.724 + C 0.0000000 0 0.000000 0 0.000000 0 0 0 0 -0.0984 + C 1.4336926 1 0.000000 0 0.000000 0 1 0 0 -0.0984 + H 1.0845074 1 121.394373 1 0.000000 0 2 1 0 0.0492 + H 1.0845074 0 121.394373 0 180.000000 0 2 1 3 0.0492 + H 1.0845074 0 121.394373 0 90.000000 0 1 2 3 0.0492 + H 1.0845074 0 121.394373 0 -90.000000 0 1 2 3 0.0492 + + 3 1 4 5 6 + 3 2 4 5 6 + + 1SCF GRADIENTS UHF HYPERFINE + UHF DOUBLET CALCULATION OF ETHYL RADICAL + CALCULATED HEAT OF FORMATION SHOULD BE = 10.546 + C 0.0000000 0 0.000000 0 0.000000 0 0 0 0 -0.1337 + C 1.4757902 1 0.000000 0 0.000000 0 1 0 0 0.0516 + H 1.1108691 1 111.273246 1 0.000000 0 2 1 0 -0.0017 + H 1.1095905 1 111.932278 1 120.651973 1 2 1 3 -0.0035 + H 1.1123214 1 110.544048 1 -119.359340 1 2 1 3 -0.0001 + H 1.0826801 1 121.170463 1 44.960564 1 1 2 3 0.0432 + H 1.0822837 1 121.670325 1 -135.692653 1 1 2 3 0.0442 + + 1SCF GRADIENTS TRIPLET PULAY UHF SYMMETRY + UHF TRIPLET FORM OF D2D ETHYLENE + CALCULATED HEAT OF FORMATION SHOULD BE = 41.668 + C 0.0000000 0 0.000000 0 0.000000 0 0 0 0 -0.1000 + C 1.4365573 1 0.000000 0 0.000000 0 1 0 0 -0.1000 + H 1.0835106 1 121.240393 1 0.000000 0 2 1 0 0.0500 + H 1.0835106 0 121.240393 0 180.000000 0 2 1 3 0.0500 + H 1.0835106 0 121.240393 0 90.000000 0 1 2 3 0.0500 + H 1.0835106 0 121.240393 0 -90.000000 0 1 2 3 0.0500 + + 3 1 4 5 6 + 3 2 4 5 6 + + GRADIENTS MINDO3 PULAY SYMMETRY 1SCF PRECISE + MINDO/3 CALCULATION OF FORMALDEHYDE + CALCULATED HEAT OF FORMATION SHOULD BE = -25.561 + XX 0.0000000 0 0.000000 0 0.000000 0 0 0 0 + H 1.0000000 0 0.000000 0 0.000000 0 1 0 0 -0.1091 + C 1.1230407 1 180.000000 0 0.000000 0 2 1 0 0.6433 + H 1.1230407 0 106.817852 1 180.000000 0 3 2 1 -0.1091 + O 1.1813937 1 126.591058 1 180.000000 0 3 2 4 -0.4250 + XX 0.9800000 1 118.854084 1 180.000000 0 3 2 4 + + 3 1 4 + + GRADIENTS MINDO3 PULAY PRECISE 1SCF + MINDO/3 RHF CALCULATION OF ETHYL RADICAL + CALCULATED HEAT OF FORMATION SHOULD BE = 21.786 + C 0.0000000 0 0.000000 0 0.000000 0 0 0 0 -0.0871 + C 1.4429517 1 0.000000 0 0.000000 0 1 0 0 0.1261 + H 1.1104804 1 113.153612 1 0.000000 0 2 1 0 -0.0264 + H 1.1109080 0 113.519501 0 120.856920 1 2 1 3 -0.0270 + H 1.1123210 0 111.597420 0 -119.423264 0 2 1 3 -0.0264 + H 1.0964460 0 122.469931 0 41.801964 0 1 2 3 0.0204 + H 1.0964210 0 122.612868 0 -156.436885 0 1 2 3 0.0204 + + MMOK 1SCF GRADIENTS + Formamide + HEAT OF FORMATION SHOULD BE -39.381 KCAL + H 0.0000000 0 0.000000 0 0.000000 0 0 0 0 0.1889 + N 0.9944977 1 0.000000 0 0.000000 0 1 0 0 -0.4301 + H 0.9922729 1 115.682068 1 0.000000 0 2 1 0 0.1797 + C 1.3889243 1 123.068510 1 -179.949693 1 2 1 3 0.3754 + O 1.2269743 1 120.917841 1 -0.024668 1 4 2 1 -0.3704 + H 1.1081569 1 114.505142 1 179.980350 1 4 2 1 0.0565 + + NOMM 1SCF GRADIENTS PM3 + Formamide + HEAT OF FORMATION SHOULD BE -41.823857 KCAL + H 0.0000000 0 0.000000 0 0.000000 0 0 0 0 0.0600 + N 0.9963059 1 0.000000 0 0.000000 0 1 0 0 -0.0312 + H 0.9941621 1 113.012144 1 0.000000 0 2 1 0 0.0462 + C 1.4128878 1 116.558032 1 135.656202 1 2 1 3 0.2141 + O 1.2165264 1 118.501522 1 16.961282 1 4 2 1 -0.3693 + H 1.1020440 1 117.785337 1 -167.664143 1 4 2 1 0.0803 + + 1SCF GRADIENTS OPEN(1,1) SYMMETRY ESR DEPVAR=1.0 + Methyl radical + HEAT OF FORMATION SHOULD BE = 25.796 KCAL + C 0.0000000 0 28.000000 0 0.000000 0 0 0 0 -0.0901 + XX 1.0778455 1 0.000000 0 0.000000 0 1 0 0 + XX 1.0000000 0 120.000000 0 0.000000 0 2 1 0 + H 1.0778455 0 90.003666 1 180.000000 0 1 2 3 0.0300 + H 1.0778455 0 90.003666 0 60.000000 0 1 2 3 0.0300 + H 1.0778455 0 90.003666 0 -60.000000 0 1 2 3 0.0300 + + 2 1 4 5 + 2 18 6 + 4 2 5 6 + + SYMMETRY C.I.=(4,3) MICROS=16 1SCF GRADIENTS + HEAT OF FORMATION SHOULD BE -6.830 + + N 0.0000000 0 0.000000 0 0.000000 0 0 0 0 -0.2288 + XX 1.0076190 1 0.000000 0 0.000000 0 1 0 0 + XX 1.0000000 0 120.000000 0 0.000000 0 2 1 0 + H 1.0076190 0 113.280330 1 180.000000 0 1 2 3 0.0763 + H 1.0076190 0 113.280330 0 60.000000 0 1 2 3 0.0763 + H 1.0076190 0 113.280330 0 -60.000000 0 1 2 3 0.0763 + + 2 1 4 5 6 + 4 2 5 6 + + MICROS + 11101110 + 11101101 + 11101011 + 11100111 + 11011110 + 11011101 + 11011011 + 11010111 + 10111110 + 10111101 + 10111011 + 10110111 + 01111110 + 01111101 + 01111011 + 01110111 + OPEN(2,2) MECI PRECISE GRADIENTS ROOT=2 SINGLET SYMMETRY T=25M 1SCF + BIRADICAL FORM OF ETHYLENE + HEAT OF FORMATION SHOULD BE = 106.651 KCAL + C 0.0000000 0 0.000000 0 0.000000 0 0 0 0 -0.0925 + C 1.3297679 1 0.000000 0 0.000000 0 1 0 0 -0.0925 + H 1.1003061 1 125.388703 1 0.000000 0 2 1 0 0.0463 + H 1.1003061 0 125.388703 0 -179.998172 1 2 1 3 0.0463 + H 1.1003061 0 125.388703 0 89.999422 0 1 2 3 0.0463 + H 1.1003061 0 125.388703 0 -90.000682 0 1 2 3 0.0463 + + 3 1 4 5 6 + 3 2 4 5 6 + + SCFCRT=1.D-9 PRECISE GRADIENTS + OPEN(2,2) TRIPLET + SYMMETRY T=25M DEBUG 1SCF LARGE DEBUG MECI + BIRADICAL FORM OF ETHYLENE + CALCULATED HEAT OF FORMATION SHOULD BE = 45.1355 + C 0.0000000 0 0.000000 0 0.000000 0 0 0 0 -0.1003 + C 1.4411244 1 0.000000 0 0.000000 0 1 0 0 -0.1003 + H 1.0814687 1 120.931175 1 0.000000 0 2 1 0 0.0502 + H 1.0814687 0 120.931175 0 180.000000 0 2 1 3 0.0502 + H 1.0814687 0 120.931175 0 90.000000 0 1 2 3 0.0502 + H 1.0814687 0 120.931175 0 -90.000000 0 1 2 3 0.0502 + + 3 1 4 5 6 + 3 2 4 5 6 diff -cdN ../src.old//Makefile ./Makefile *** ../src.old//Makefile Tue Jan 26 01:11:48 1993 --- ./Makefile Fri Mar 10 08:54:16 1995 *************** *** 7,29 **** # make Makes the MOPAC file # make clean Clean up disk to minimum config # ! FFLAGS = -O -c -static HDRS = SIZES - SRCS:sh = ls *.f - OBJS = $(SRCS:.f=.o) - SIZEDEPSRC:sh = grep -l -i ' INCLUDE ' *.f; true - SIZEDEPEND = $(SIZEDEPSRC:.f=.o) ! mopac.exe: SIZES $(OBJS) ! @echo -n "Loading mopac.exe ... " ! f77 -O $(OBJS) -o mopac.exe @echo "done" clean: ! rm -f $(OBJS) ! $(SIZEDEPEND): $$< $(HDRS) ! $(FC) $(FFLAGS) $< ### --- 7,96 ---- # make Makes the MOPAC file # make clean Clean up disk to minimum config # ! F77 = ./f77pc ! CC = gcc ! FFLAGS = -A -b i386-any-go32 -O2 -finline-functions -ffast-math -m486 ! LD = gcc -b i386-any-go32 -Wl,-Map,mopac.map ! LIBS = -lf2c -lm ! # ! #F77 = f77 ! #CC = cc ! #FFLAGS = -non_shared -static -O2 -g3 ! #LD = $(F77) $(FFLAGS) ! #LIBS = ! # ! RM = rm HDRS = SIZES ! FLARGE = greenf.f esp.f ! DUMMIES = fdummy.f ! FEXTRA = $(FLARGE) ! FSRCS = \ ! aababc.f addfck.f addhcr.f addnuc.f analyt.f anavib.f axis.f block.f \ ! bonds.f brlzon.f btoc.f calpar.f capcor.f cdiag.f chrge.f cnvg.f \ ! compfg.f consts.f cqden.f datin.f dcart.f delmol.f delri.f denrot.f \ ! densit.f depvar.f deri0.f deri1.f deri2.f deri21.f deri22.f deri23.f \ ! deritr.f deriv.f dernvo.f ders.f dfock2.f dfpsav.f dgemm.f dgemv.f \ ! dger.f dgetf2.f dgetrf.f dgetri.f diag.f diat.f diat2.f diegrd.f \ ! dielen.f diis.f dijkl1.f dijkl2.f dipind.f dipole.f dlaswp.f dofs.f \ ! dot.f drc.f drcout.f dtrmm.f dtrmv.f dtrsm.f dtrti2.f dtrtri.f dvfill.f \ ! ef.f enpart.f exchng.f ffhpol.f flepo.f fmat.f fock1.f fock2.f \ ! force.f formxy.f forsav.f frame.f freqcy.f geout.f geoutg.f getgeg.f \ ! getgeo.f getsym.f gettxt.f gmetry.f gover.f grid.f h1elec.f \ ! haddon.f hcore.f helect.f hqrii.f ijkl.f ilaenv.f initsv.f interp.f \ ! iter.f jcarin.f linmin.f local.f locmin.f lsame.f makpol.f mamult.f \ ! matou1.f matout.f matpak.f meci.f mecid.f mecih.f mecip.f moldat.f \ ! molval.f mopac.f mullik.f mult.f nllsq.f nuchar.f parsav.f partxy.f \ ! pathk.f paths.f perm.f polar.f powsav.f powsq.f prtdrc.f quadr.f \ ! react1.f reada.f readmo.f refer.f repp.f rotat.f rotate.f rsp.f \ ! search.f second.f setupg.f solrot.f swap.f sympro.f symtry.f symtrz.f \ ! thermo.f timer.f timout.f update.f vecprt.f writmo.f wrtkey.f \ ! wrttxt.f xerbla.f xyzint.f $(FEXTRA) ! ! CSRCS = f2c_mopac.c ! ! OBJS = $(FSRCS:.f=.o) $(CSRCS:.c=.o) ! MOPAC = mopac ! MOPACSHELL = mopac.csh ! BINDIR = /usr/local/bin ! OWNER = root.bin ! ! $(MOPAC): f77pc SIZES $(OBJS) ! @echo -n "Loading $@ ... " ! $(LD) -o $@ $(OBJS) $(LIBS) @echo "done" + .SUFFIXES: .c .f + + f77pc: f77pc.c + $(CC) -o f77pc f77pc.c + + $(FSRCS:.f=.o): $($@:.o=.f) + $(F77) -c $(FFLAGS) $(@:.o=.f) + + $(CSRCS:.c=.o): $($@:.o=.c) + $(F77) -c $(FFLAGS) $(@:.o=.c) + clean: ! $(RM) $(OBJS) $(FSRCS:.f=.c) $(DUMMIES:.f=.c) $(FLARGE:.f=.c) $(DUMMIES:.f=.o) $(FLARGE:.f=.o) + cleandepend: + $(RM) $(SIZEDEPEND) *.trace core ! cleanall: clean ! $(RM) $(MOPAC) ! ! deinstall: ! $(RM) $(BINDIR)/$(MOPAC) $(BINDIR)/$(MOPACSHELL) ! ! install: $(MOPAC) $(MOPACSHELL) ! strip $(MOPAC) ! chmod 755 $(MOPAC) $(MOPACSHELL) ! chown $(OWNER) $(MOPAC) $(MOPACSHELL) ! /bin/cp -p $(MOPAC) $(BINDIR)/$(MOPAC) ! /bin/cp -p $(MOPACSHELL) $(BINDIR)/$(MOPACSHELL) ! ! ftnchek: ! ftnchek -array=2 -volatile -wordsize=4 -common=2 -pure=no -truncation=no -verbose=no -pretty=no -calltree $(SRCS) ### diff -cdN ../src.old//Makefile.big ./Makefile.big *** ../src.old//Makefile.big --- ./Makefile.big Fri Mar 10 08:36:40 1995 *************** *** 0 **** --- 1,96 ---- + # + # Makefile for making the executable of program MOPAC + # + # + # Valid Commands of this makefile + # + # make Makes the MOPAC file + # make clean Clean up disk to minimum config + # + F77 = ./f77pc + CC = gcc + FFLAGS = -A -b i386-any-go32 -O2 -finline-functions -ffast-math -m486 + LD = gcc -b i386-any-go32 -Wl,-Map,mopac.map + LIBS = -lf2c -lm + # + #F77 = f77 + #CC = cc + #FFLAGS = -non_shared -static -O2 -g3 + #LD = $(F77) $(FFLAGS) + #LIBS = + # + RM = rm + HDRS = SIZES + + FLARGE = greenf.f esp.f + DUMMIES = fdummy.f + FEXTRA = $(FLARGE) + FSRCS = \ + aababc.f addfck.f addhcr.f addnuc.f analyt.f anavib.f axis.f block.f \ + bonds.f brlzon.f btoc.f calpar.f capcor.f cdiag.f chrge.f cnvg.f \ + compfg.f consts.f cqden.f datin.f dcart.f delmol.f delri.f denrot.f \ + densit.f depvar.f deri0.f deri1.f deri2.f deri21.f deri22.f deri23.f \ + deritr.f deriv.f dernvo.f ders.f dfock2.f dfpsav.f dgemm.f dgemv.f \ + dger.f dgetf2.f dgetrf.f dgetri.f diag.f diat.f diat2.f diegrd.f \ + dielen.f diis.f dijkl1.f dijkl2.f dipind.f dipole.f dlaswp.f dofs.f \ + dot.f drc.f drcout.f dtrmm.f dtrmv.f dtrsm.f dtrti2.f dtrtri.f dvfill.f \ + ef.f enpart.f exchng.f ffhpol.f flepo.f fmat.f fock1.f fock2.f \ + force.f formxy.f forsav.f frame.f freqcy.f geout.f geoutg.f getgeg.f \ + getgeo.f getsym.f gettxt.f gmetry.f gover.f grid.f h1elec.f \ + haddon.f hcore.f helect.f hqrii.f ijkl.f ilaenv.f initsv.f interp.f \ + iter.f jcarin.f linmin.f local.f locmin.f lsame.f makpol.f mamult.f \ + matou1.f matout.f matpak.f meci.f mecid.f mecih.f mecip.f moldat.f \ + molval.f mopac.f mullik.f mult.f nllsq.f nuchar.f parsav.f partxy.f \ + pathk.f paths.f perm.f polar.f powsav.f powsq.f prtdrc.f quadr.f \ + react1.f reada.f readmo.f refer.f repp.f rotat.f rotate.f rsp.f \ + search.f second.f setupg.f solrot.f swap.f sympro.f symtry.f symtrz.f \ + thermo.f timer.f timout.f update.f vecprt.f writmo.f wrtkey.f \ + wrttxt.f xerbla.f xyzint.f $(FEXTRA) + + CSRCS = f2c_mopac.c + + OBJS = $(FSRCS:.f=.o) $(CSRCS:.c=.o) + MOPAC = mopac + MOPACSHELL = mopac.csh + BINDIR = /usr/local/bin + OWNER = root.bin + + $(MOPAC): f77pc SIZES $(OBJS) + @echo -n "Loading $@ ... " + $(LD) -o $@ $(OBJS) $(LIBS) + @echo "done" + + .SUFFIXES: .c .f + + f77pc: f77pc.c + $(CC) -o f77pc f77pc.c + + $(FSRCS:.f=.o): $($@:.o=.f) + $(F77) -c $(FFLAGS) $(@:.o=.f) + + $(CSRCS:.c=.o): $($@:.o=.c) + $(F77) -c $(FFLAGS) $(@:.o=.c) + + clean: + $(RM) $(OBJS) $(FSRCS:.f=.c) $(DUMMIES:.f=.c) $(FLARGE:.f=.c) $(DUMMIES:.f=.o) $(FLARGE:.f=.o) + + cleandepend: + $(RM) $(SIZEDEPEND) *.trace core + + cleanall: clean + $(RM) $(MOPAC) + + deinstall: + $(RM) $(BINDIR)/$(MOPAC) $(BINDIR)/$(MOPACSHELL) + + install: $(MOPAC) $(MOPACSHELL) + strip $(MOPAC) + chmod 755 $(MOPAC) $(MOPACSHELL) + chown $(OWNER) $(MOPAC) $(MOPACSHELL) + /bin/cp -p $(MOPAC) $(BINDIR)/$(MOPAC) + /bin/cp -p $(MOPACSHELL) $(BINDIR)/$(MOPACSHELL) + + ftnchek: + ftnchek -array=2 -volatile -wordsize=4 -common=2 -pure=no -truncation=no -verbose=no -pretty=no -calltree $(SRCS) + + ### diff -cdN ../src.old//Makefile.sml ./Makefile.sml *** ../src.old//Makefile.sml --- ./Makefile.sml Fri Mar 10 08:54:12 1995 *************** *** 0 **** --- 1,96 ---- + # + # Makefile for making the executable of program MOPAC + # + # + # Valid Commands of this makefile + # + # make Makes the MOPAC file + # make clean Clean up disk to minimum config + # + F77 = ./f77pc + CC = gcc + FFLAGS = -A -b i386-any-go32 -O2 -finline-functions -ffast-math -m486 + LD = gcc -b i386-any-go32 -Wl,-Map,mopac.map + LIBS = -lf2c -lm + # + #F77 = f77 + #CC = cc + #FFLAGS = -non_shared -static -O2 -g3 + #LD = $(F77) $(FFLAGS) + #LIBS = + # + RM = rm + HDRS = SIZES + + FLARGE = greenf.f esp.f + DUMMIES = fdummy.f + FEXTRA = $(DUMMIES) + FSRCS = \ + aababc.f addfck.f addhcr.f addnuc.f analyt.f anavib.f axis.f block.f \ + bonds.f brlzon.f btoc.f calpar.f capcor.f cdiag.f chrge.f cnvg.f \ + compfg.f consts.f cqden.f datin.f dcart.f delmol.f delri.f denrot.f \ + densit.f depvar.f deri0.f deri1.f deri2.f deri21.f deri22.f deri23.f \ + deritr.f deriv.f dernvo.f ders.f dfock2.f dfpsav.f dgemm.f dgemv.f \ + dger.f dgetf2.f dgetrf.f dgetri.f diag.f diat.f diat2.f diegrd.f \ + dielen.f diis.f dijkl1.f dijkl2.f dipind.f dipole.f dlaswp.f dofs.f \ + dot.f drc.f drcout.f dtrmm.f dtrmv.f dtrsm.f dtrti2.f dtrtri.f dvfill.f \ + ef.f enpart.f exchng.f ffhpol.f flepo.f fmat.f fock1.f fock2.f \ + force.f formxy.f forsav.f frame.f freqcy.f geout.f geoutg.f getgeg.f \ + getgeo.f getsym.f gettxt.f gmetry.f gover.f grid.f h1elec.f \ + haddon.f hcore.f helect.f hqrii.f ijkl.f ilaenv.f initsv.f interp.f \ + iter.f jcarin.f linmin.f local.f locmin.f lsame.f makpol.f mamult.f \ + matou1.f matout.f matpak.f meci.f mecid.f mecih.f mecip.f moldat.f \ + molval.f mopac.f mullik.f mult.f nllsq.f nuchar.f parsav.f partxy.f \ + pathk.f paths.f perm.f polar.f powsav.f powsq.f prtdrc.f quadr.f \ + react1.f reada.f readmo.f refer.f repp.f rotat.f rotate.f rsp.f \ + search.f second.f setupg.f solrot.f swap.f sympro.f symtry.f symtrz.f \ + thermo.f timer.f timout.f update.f vecprt.f writmo.f wrtkey.f \ + wrttxt.f xerbla.f xyzint.f $(FEXTRA) + + CSRCS = f2c_mopac.c + + OBJS = $(FSRCS:.f=.o) $(CSRCS:.c=.o) + MOPAC = mopac + MOPACSHELL = mopac.csh + BINDIR = /usr/local/bin + OWNER = root.bin + + $(MOPAC): f77pc SIZES $(OBJS) + @echo -n "Loading $@ ... " + $(LD) -o $@ $(OBJS) $(LIBS) + @echo "done" + + .SUFFIXES: .c .f + + f77pc: f77pc.c + $(CC) -o f77pc f77pc.c + + $(FSRCS:.f=.o): $($@:.o=.f) + $(F77) -c $(FFLAGS) $(@:.o=.f) + + $(CSRCS:.c=.o): $($@:.o=.c) + $(F77) -c $(FFLAGS) $(@:.o=.c) + + clean: + $(RM) $(OBJS) $(FSRCS:.f=.c) $(DUMMIES:.f=.c) $(FLARGE:.f=.c) $(DUMMIES:.f=.o) $(FLARGE:.f=.o) + + cleandepend: + $(RM) $(SIZEDEPEND) *.trace core + + cleanall: clean + $(RM) $(MOPAC) + + deinstall: + $(RM) $(BINDIR)/$(MOPAC) $(BINDIR)/$(MOPACSHELL) + + install: $(MOPAC) $(MOPACSHELL) + strip $(MOPAC) + chmod 755 $(MOPAC) $(MOPACSHELL) + chown $(OWNER) $(MOPAC) $(MOPACSHELL) + /bin/cp -p $(MOPAC) $(BINDIR)/$(MOPAC) + /bin/cp -p $(MOPACSHELL) $(BINDIR)/$(MOPACSHELL) + + ftnchek: + ftnchek -array=2 -volatile -wordsize=4 -common=2 -pure=no -truncation=no -verbose=no -pretty=no -calltree $(SRCS) + + ### diff -cdN ../src.old//SIZES ./SIZES *** ../src.old//SIZES Wed Jun 16 05:13:40 1993 --- ./SIZES Fri Mar 10 08:54:28 1995 *************** *** 10,18 **** * ISYBYL = 1 IF MOPAC IS TO BE USED IN THE SYBYL PACKAGE, =0 OTHERWISE * SEE ALSO NMECI, NPULAY AND MESP AT THE END OF THIS FILE * ! PARAMETER (MAXHEV=30, MAXLIT=30) PARAMETER (MAXTIM=3600, MAXDMP=3600) ! PARAMETER (ISYBYL=1) * ************************************************************************ * --- 10,18 ---- * ISYBYL = 1 IF MOPAC IS TO BE USED IN THE SYBYL PACKAGE, =0 OTHERWISE * SEE ALSO NMECI, NPULAY AND MESP AT THE END OF THIS FILE * ! PARAMETER (MAXHEV=60, MAXLIT=60) PARAMETER (MAXTIM=3600, MAXDMP=3600) ! PARAMETER (ISYBYL=0) * ************************************************************************ * *************** *** 43,53 **** PARAMETER (MPACK=(MAXORB*(MAXORB+1))/2) PARAMETER (MAXPR=6*MAXORB) PARAMETER (MAXALL=4*MAXHEV+3*MAXLIT) ! PARAMETER (NMECI=11, NPULAY=MPACK, MMCI=60) PARAMETER (MESP=50000) PARAMETER (LENABC=400) PARAMETER (LENAB2=LENABC*(LENABC+5)) PARAMETER (NPPA = 1082, MAXNSS = 500) PARAMETER (MAXDEN=10*MAXHEV+MAXLIT) ************************************************************************ *DECK MOPAC --- 43,55 ---- PARAMETER (MPACK=(MAXORB*(MAXORB+1))/2) PARAMETER (MAXPR=6*MAXORB) PARAMETER (MAXALL=4*MAXHEV+3*MAXLIT) ! PARAMETER (NMECI=8, NPULAY=MPACK, MMCI=60) PARAMETER (MESP=50000) PARAMETER (LENABC=400) PARAMETER (LENAB2=LENABC*(LENABC+5)) PARAMETER (NPPA = 1082, MAXNSS = 500) PARAMETER (MAXDEN=10*MAXHEV+MAXLIT) + * + PARAMETER (IGREEN=600000) ************************************************************************ *DECK MOPAC diff -cdN ../src.old//SIZES.BIG ./SIZES.BIG *** ../src.old//SIZES.BIG --- ./SIZES.BIG Mon Jan 30 08:55:30 1995 *************** *** 0 **** --- 1,55 ---- + *COMDECK SIZES + ************************************************************************ + * THIS FILE CONTAINS ALL THE ARRAY SIZES FOR USE IN MOPAC. + * + * THERE ARE ONLY 5 PARAMETERS THAT THE PROGRAMMER NEED SET: + * MAXHEV = MAXIMUM NUMBER OF HEAVY ATOMS (HEAVY: NON-HYDROGEN ATOMS) + * MAXLIT = MAXIMUM NUMBER OF HYDROGEN ATOMS. + * MAXTIM = DEFAULT TIME FOR A JOB. (SECONDS) + * MAXDMP = DEFAULT TIME FOR AUTOMATIC RESTART FILE GENERATION (SECS) + * ISYBYL = 1 IF MOPAC IS TO BE USED IN THE SYBYL PACKAGE, =0 OTHERWISE + * SEE ALSO NMECI, NPULAY AND MESP AT THE END OF THIS FILE + * + PARAMETER (MAXHEV=60, MAXLIT=60) + PARAMETER (MAXTIM=3600, MAXDMP=3600) + PARAMETER (ISYBYL=0) + * + ************************************************************************ + * + * THE FOLLOWING CODE DOES NOT NEED TO BE ALTERED BY THE PROGRAMMER + * + ************************************************************************ + * + * ALL OTHER PARAMETERS ARE DERIVED FUNCTIONS OF THESE TWO PARAMETERS + * + * NAME DEFINITION + * NUMATM MAXIMUM NUMBER OF ATOMS ALLOWED. + * MAXORB MAXIMUM NUMBER OF ORBITALS ALLOWED. + * MAXPAR MAXIMUM NUMBER OF PARAMETERS FOR OPTIMISATION. + * N2ELEC MAXIMUM NUMBER OF TWO ELECTRON INTEGRALS ALLOWED. + * MPACK AREA OF LOWER HALF TRIANGLE OF DENSITY MATRIX. + * MORB2 SQUARE OF THE MAXIMUM NUMBER OF ORBITALS ALLOWED. + * MAXHES AREA OF HESSIAN MATRIX + * MAXALL LARGER THAN MAXORB OR MAXPAR. + ************************************************************************ + PARAMETER (VERSON=7.00D0) + PARAMETER (NUMATM=MAXHEV+MAXLIT) + PARAMETER (MAXORB=4*MAXHEV+MAXLIT) + PARAMETER (MAXPAR=3*NUMATM) + PARAMETER (MAXBIG=MAXORB*MAXORB*2) + PARAMETER (N2ELEC=(50*MAXHEV*(MAXHEV-1)+10*MAXHEV*MAXLIT + + +(MAXLIT*(MAXLIT-1))/2)) + PARAMETER (MAXHES=(MAXPAR*(MAXPAR+1))/2,MORB2=MAXORB**2) + PARAMETER (MPACK=(MAXORB*(MAXORB+1))/2) + PARAMETER (MAXPR=6*MAXORB) + PARAMETER (MAXALL=4*MAXHEV+3*MAXLIT) + PARAMETER (NMECI=8, NPULAY=MPACK, MMCI=60) + PARAMETER (MESP=50000) + PARAMETER (LENABC=400) + PARAMETER (LENAB2=LENABC*(LENABC+5)) + PARAMETER (NPPA = 1082, MAXNSS = 500) + PARAMETER (MAXDEN=10*MAXHEV+MAXLIT) + * + PARAMETER (IGREEN=600000) + ************************************************************************ + *DECK MOPAC diff -cdN ../src.old//SIZES.SML ./SIZES.SML *** ../src.old//SIZES.SML --- ./SIZES.SML Mon Jan 30 15:47:45 1995 *************** *** 0 **** --- 1,59 ---- + *COMDECK SIZES + ************************************************************************ + * THIS FILE CONTAINS ALL THE ARRAY SIZES FOR USE IN MOPAC. + * + * THERE ARE ONLY 5 PARAMETERS THAT THE PROGRAMMER NEED SET: + * MAXHEV = MAXIMUM NUMBER OF HEAVY ATOMS (HEAVY: NON-HYDROGEN ATOMS) + * MAXLIT = MAXIMUM NUMBER OF HYDROGEN ATOMS. + * MAXTIM = DEFAULT TIME FOR A JOB. (SECONDS) + * MAXDMP = DEFAULT TIME FOR AUTOMATIC RESTART FILE GENERATION (SECS) + * ISYBYL = 1 IF MOPAC IS TO BE USED IN THE SYBYL PACKAGE, =0 OTHERWISE + * SEE ALSO NMECI, NPULAY AND MESP AT THE END OF THIS FILE + * + * For a small version, do not forget to use FDUMMY sources instead + * of FLARGE ones in Makefile! + * + PARAMETER (MAXHEV=15, MAXLIT=24) + PARAMETER (MAXTIM=3600, MAXDMP=3600) + PARAMETER (ISYBYL=0) + * + ************************************************************************ + * + * THE FOLLOWING CODE DOES NOT NEED TO BE ALTERED BY THE PROGRAMMER + * + ************************************************************************ + * + * ALL OTHER PARAMETERS ARE DERIVED FUNCTIONS OF THESE TWO PARAMETERS + * + * NAME DEFINITION + * NUMATM MAXIMUM NUMBER OF ATOMS ALLOWED. + * MAXORB MAXIMUM NUMBER OF ORBITALS ALLOWED. + * MAXPAR MAXIMUM NUMBER OF PARAMETERS FOR OPTIMISATION. + * N2ELEC MAXIMUM NUMBER OF TWO ELECTRON INTEGRALS ALLOWED. + * MPACK AREA OF LOWER HALF TRIANGLE OF DENSITY MATRIX. + * MORB2 SQUARE OF THE MAXIMUM NUMBER OF ORBITALS ALLOWED. + * MAXHES AREA OF HESSIAN MATRIX + * MAXALL LARGER THAN MAXORB OR MAXPAR. + ************************************************************************ + PARAMETER (VERSON=7.00D0) + PARAMETER (NUMATM=MAXHEV+MAXLIT) + PARAMETER (MAXORB=4*MAXHEV+MAXLIT) + PARAMETER (MAXPAR=3*NUMATM) + PARAMETER (MAXBIG=MAXORB*MAXORB*2) + PARAMETER (N2ELEC=(50*MAXHEV*(MAXHEV-1)+10*MAXHEV*MAXLIT + + +(MAXLIT*(MAXLIT-1))/2)) + PARAMETER (MAXHES=(MAXPAR*(MAXPAR+1))/2,MORB2=MAXORB**2) + PARAMETER (MPACK=(MAXORB*(MAXORB+1))/2) + PARAMETER (MAXPR=6*MAXORB) + PARAMETER (MAXALL=4*MAXHEV+3*MAXLIT) + PARAMETER (NMECI=8, NPULAY=MPACK, MMCI=60) + PARAMETER (MESP=50000) + PARAMETER (LENABC=400) + PARAMETER (LENAB2=LENABC*(LENABC+5)) + PARAMETER (NPPA = 1082, MAXNSS = 500) + PARAMETER (MAXDEN=10*MAXHEV+MAXLIT) + * For a small version, disable green functions support, since they need + * a horrible amount of memory + PARAMETER (IGREEN=0) + ************************************************************************ + *DECK MOPAC diff -cdN ../src.old//addfck.f ./addfck.f *** ../src.old//addfck.f Tue Apr 20 03:38:08 1993 --- ./addfck.f Thu Jan 26 10:30:30 1995 *************** *** 6,12 **** 1 COSURF(3,LENABC), SRAD(NUMATM),ABCMAT(LENAB2), 2 TM(3,3,NUMATM),QDEN(MAXDEN),DIRTM(3,NPPA), 3 BH(LENABC) ! 4 /SOLVI/ IATSP(LENABC+1),NAR(LENABC) COMMON /DIRVEC/ DIRVEC(3,NPPA), NN(3,NUMATM) C COMMON /MOLKST/ NUMAT,NAT(NUMATM),NFIRST(NUMATM),NMIDLE(NUMATM), C 1 NLAST(NUMATM), NORBS, NELECS,NALPHA,NBETA, --- 6,12 ---- 1 COSURF(3,LENABC), SRAD(NUMATM),ABCMAT(LENAB2), 2 TM(3,3,NUMATM),QDEN(MAXDEN),DIRTM(3,NPPA), 3 BH(LENABC) ! 4 /SOLVI/ IATSP(LENABC+1),NAR(LENABC), NNX(2,NUMATM) COMMON /DIRVEC/ DIRVEC(3,NPPA), NN(3,NUMATM) C COMMON /MOLKST/ NUMAT,NAT(NUMATM),NFIRST(NUMATM),NMIDLE(NUMATM), C 1 NLAST(NUMATM), NORBS, NELECS,NALPHA,NBETA, diff -cdN ../src.old//addhcr.f ./addhcr.f *** ../src.old//addhcr.f Tue Apr 20 03:38:08 1993 --- ./addhcr.f Wed Jan 25 15:46:37 1995 *************** *** 5,11 **** 1 COSURF(3,LENABC), SRAD(NUMATM),ABCMAT(LENAB2), 2 TM(3,3,NUMATM),QDEN(MAXDEN),DIRTM(3,NPPA), 3 BH(LENABC) ! 4 /SOLVI/ IATSP(LENABC+1),NAR(LENABC) COMMON /MOLKST/ NUMAT,NAT(NUMATM),NFIRST(NUMATM),NMIDLE(NUMATM), 1 NLAST(NUMATM), NORBS, NELECS,NALPHA,NBETA, 2 NCLOSE,NOPEN,NDUMY,FRACT --- 5,11 ---- 1 COSURF(3,LENABC), SRAD(NUMATM),ABCMAT(LENAB2), 2 TM(3,3,NUMATM),QDEN(MAXDEN),DIRTM(3,NPPA), 3 BH(LENABC) ! 4 /SOLVI/ IATSP(LENABC+1),NAR(LENABC), NN(2,NUMATM) COMMON /MOLKST/ NUMAT,NAT(NUMATM),NFIRST(NUMATM),NMIDLE(NUMATM), 1 NLAST(NUMATM), NORBS, NELECS,NALPHA,NBETA, 2 NCLOSE,NOPEN,NDUMY,FRACT diff -cdN ../src.old//addnuc.f ./addnuc.f *** ../src.old//addnuc.f Tue Apr 20 03:38:08 1993 --- ./addnuc.f Thu Mar 9 18:14:52 1995 *************** *** 5,15 **** 1 COSURF(3,LENABC), SRAD(NUMATM),ABCMAT(LENAB2), 2 TM(3,3,NUMATM),QDEN(MAXDEN),DIRTM(3,NPPA), 3 BH(LENABC) ! 4 /SOLVI/ IATSP(LENABC+1),NAR(LENABC) COMMON /MOLKST/ NUMAT,NAT(NUMATM),NFIRST(NUMATM),NMIDLE(NUMATM), 1 NLAST(NUMATM), NORBS, NELECS,NALPHA,NBETA, 2 NCLOSE,NOPEN,NDUMY,FRACT COMMON /CORE / CORE(107) ENCLR=0.D0 I0=NPS2+NDEN*NPS IDEN=0 --- 5,16 ---- 1 COSURF(3,LENABC), SRAD(NUMATM),ABCMAT(LENAB2), 2 TM(3,3,NUMATM),QDEN(MAXDEN),DIRTM(3,NPPA), 3 BH(LENABC) ! 4 /SOLVI/ IATSP(LENABC+1),NAR(LENABC), NN(2,NUMATM) COMMON /MOLKST/ NUMAT,NAT(NUMATM),NFIRST(NUMATM),NMIDLE(NUMATM), 1 NLAST(NUMATM), NORBS, NELECS,NALPHA,NBETA, 2 NCLOSE,NOPEN,NDUMY,FRACT COMMON /CORE / CORE(107) + ENCLR=0.D0 I0=NPS2+NDEN*NPS IDEN=0 diff -cdN ../src.old//anavib.f ./anavib.f *** ../src.old//anavib.f Tue Apr 20 03:38:08 1993 --- ./anavib.f Tue Jan 17 14:53:06 1995 *************** *** 57,63 **** I1=-2 DO 70 I=1,J-1 I1=I1+3 ! VDW=(VANRAD(NAT(I))+VANRAD(NAT(J)))*1.5 L=L+1 F(L)=0.D0 IF( RIJ(L) .LT. VDW) THEN --- 57,63 ---- I1=-2 DO 70 I=1,J-1 I1=I1+3 ! VDW=(VANRAD(NAT(I))+VANRAD(NAT(J)))*1.5D0 L=L+1 F(L)=0.D0 IF( RIJ(L) .LT. VDW) THEN diff -cdN ../src.old//bonds.f ./bonds.f *** ../src.old//bonds.f Tue Apr 20 03:38:08 1993 --- ./bonds.f Wed Jan 25 17:15:58 1995 *************** *** 26,34 **** DIMENSION V(NUMATM),FV(NUMATM),SQ(NUMATM),AQ(NUMATM),TQ(NUMATM), 1PM(NUMATM),SP(NUMATM),SD(NUMATM),AUX(NUMATM,NUMATM),PSPIN(MPACK) 2,SPSA(NUMATM),SPSQ(NUMATM) ! DIMENSION DENW(MAXORB,MAXORB) LOGICAL CI,NCI,KCI ! CHARACTER*80 KEYWRD C CI=(INDEX(KEYWRD,'C.I.')+INDEX(KEYWRD,'MECI').NE.0) KCI=(INDEX(KEYWRD,'MICROS').EQ.0) --- 26,34 ---- DIMENSION V(NUMATM),FV(NUMATM),SQ(NUMATM),AQ(NUMATM),TQ(NUMATM), 1PM(NUMATM),SP(NUMATM),SD(NUMATM),AUX(NUMATM,NUMATM),PSPIN(MPACK) 2,SPSA(NUMATM),SPSQ(NUMATM) ! C DIMENSION DENW(MAXORB,MAXORB) LOGICAL CI,NCI,KCI ! CHARACTER*241 KEYWRD C CI=(INDEX(KEYWRD,'C.I.')+INDEX(KEYWRD,'MECI').NE.0) KCI=(INDEX(KEYWRD,'MICROS').EQ.0) *************** *** 59,71 **** K=MU+NORBS*(M-1) 27 SUM=SUM+C(L)*CBETA(K) 23 ZKAPPA=ZKAPPA+SUM**2 ! ZKAPPA=1.D0/(ZKAPPA/DFLOAT(NALPHA+NBETA)+0.5D0) ELSE IF(.NOT.CI.AND.NOPN.EQ.0.AND.NCI.AND.KCI) THEN ! ZKAPPA=1.0 ELSE C****** ROHF CASE ! ZKAPPA=1.D0/(1.D0-(DFLOAT(NOPN)/DFLOAT(NELECS))/2.D0) WRITE(6,'(10X,''ROHF ZKAPPA='',F10.5,2I5)') ZKAPPA,nopen,nclose ENDIF ENDIF --- 59,71 ---- K=MU+NORBS*(M-1) 27 SUM=SUM+C(L)*CBETA(K) 23 ZKAPPA=ZKAPPA+SUM**2 ! ZKAPPA=1.D0/(ZKAPPA/DBLE(NALPHA+NBETA)+0.5D0) ELSE IF(.NOT.CI.AND.NOPN.EQ.0.AND.NCI.AND.KCI) THEN ! ZKAPPA=1.0D0 ELSE C****** ROHF CASE ! ZKAPPA=1.D0/(1.D0-(DBLE(NOPN)/DBLE(NELECS))/2.D0) WRITE(6,'(10X,''ROHF ZKAPPA='',F10.5,2I5)') ZKAPPA,nopen,nclose ENDIF ENDIF *************** *** 78,84 **** IJ=IJ+1 K=NFIRST(J) KK=NLAST(J) ! X=0.0 DO 30 IL=L,LL DO 30 IH=K,KK 30 X=X+B(IL,IH)*B(IL,IH) --- 78,84 ---- IJ=IJ+1 K=NFIRST(J) KK=NLAST(J) ! X=0.0D0 DO 30 IL=L,LL DO 30 IH=K,KK 30 X=X+B(IL,IH)*B(IL,IH) diff -cdN ../src.old//btoc.f ./btoc.f *** ../src.old//btoc.f Tue Apr 20 03:38:08 1993 --- ./btoc.f Wed Jan 25 15:46:06 1995 *************** *** 6,12 **** 1 COSURF(3,LENABC), SRAD(NUMATM),ABCMAT(LENAB2), 2 TM(3,3,NUMATM),QDEN(MAXDEN),DIRTM(3,NPPA), 3 BH(LENABC) ! 4 /SOLVI/ IATSP(LENABC+1),NAR(LENABC) COMMON /MOLKST/ NUMAT,NAT(NUMATM),NFIRST(NUMATM),NMIDLE(NUMATM), 1 NLAST(NUMATM), NORBS, NELECS,NALPHA,NBETA, 2 NCLOSE,NOPEN,NDUMY,FRACT --- 6,12 ---- 1 COSURF(3,LENABC), SRAD(NUMATM),ABCMAT(LENAB2), 2 TM(3,3,NUMATM),QDEN(MAXDEN),DIRTM(3,NPPA), 3 BH(LENABC) ! 4 /SOLVI/ IATSP(LENABC+1),NAR(LENABC), NN(2,NUMATM) COMMON /MOLKST/ NUMAT,NAT(NUMATM),NFIRST(NUMATM),NMIDLE(NUMATM), 1 NLAST(NUMATM), NORBS, NELECS,NALPHA,NBETA, 2 NCLOSE,NOPEN,NDUMY,FRACT *************** *** 18,30 **** 10 COSURF(IX,I)=COSURF(IX,I)*RI+COORD(IX,J) C FILLING B-MATRIX I0=NPS2-NDEN ! IDEN=0. DO 50 I=1,NUMAT IA=NFIRST(I) IDEL=NLAST(I)-IA NATI=NAT(I) ! DDI=DD(NATI)*2*.529177 ! QQI2=(.529177*QQ(NATI))**2 DO 20 IX=1,3 XX(IX)=COORD(IX,I) 20 CONTINUE --- 18,30 ---- 10 COSURF(IX,I)=COSURF(IX,I)*RI+COORD(IX,J) C FILLING B-MATRIX I0=NPS2-NDEN ! IDEN=0 DO 50 I=1,NUMAT IA=NFIRST(I) IDEL=NLAST(I)-IA NATI=NAT(I) ! DDI=DD(NATI)*2*.529177D0 ! QQI2=(.529177D0*QQ(NATI))**2 DO 20 IX=1,3 XX(IX)=COORD(IX,I) 20 CONTINUE *************** *** 53,59 **** 50 IDEN=IDEN+1+IDEL**2 I1=NPS2+NDEN*NPS C FILLING C-MATRIX ! FACT=-.5*2*13.6058*.5292*FEPSI DO 110 I=1,NDEN DO 80 K=1,NPS BHK=0.D0 --- 53,59 ---- 50 IDEN=IDEN+1+IDEL**2 I1=NPS2+NDEN*NPS C FILLING C-MATRIX ! FACT=-.5D0*2*13.6058D0*.5292D0*FEPSI DO 110 I=1,NDEN DO 80 K=1,NPS BHK=0.D0 *************** *** 72,78 **** ABCMAT(I1)=FACT*CIJ 100 CONTINUE 110 CONTINUE ! I1=NSP2+NDEN*NSP DO 120 I=1,NDEN 120 I1=I1+I DO 130 I=1,NPS --- 72,78 ---- ABCMAT(I1)=FACT*CIJ 100 CONTINUE 110 CONTINUE ! I1=NPS2+NDEN*NPS DO 120 I=1,NDEN 120 I1=I1+I DO 130 I=1,NPS diff -cdN ../src.old//calpar.f ./calpar.f *** ../src.old//calpar.f Tue Apr 20 03:38:08 1993 --- ./calpar.f Tue Jan 17 12:13:10 1995 *************** *** 126,160 **** QQM(I)=QQ(I) C CALCULATE ADDITIVE TERMS, IN ATOMIC UNITS. JMAX=5 ! GDD1= (P2*HSP(I)/(27.21* 4.*DD(I)**2))**(1./3.) ! GQQ= (P4*HPP/(27.21*48.*QQ(I)**4))**0.2 D1=GDD1 ! D2=GDD1+0.04 Q1=GQQ ! Q2=GQQ+0.04 DO 10 J=1,JMAX DF=D2-D1 ! HSP1= 2.*D1 - 2./SQRT(4.*DD(I)**2+1./D1**2) ! HSP2= 2.*D2 - 2./SQRT(4.*DD(I)**2+1./D2**2) HSP1= HSP1/P2 HSP2= HSP2/P2 ! D3= D1 + DF*(HSP(I)/27.21-HSP1)/(HSP2-HSP1) D1= D2 D2= D3 10 CONTINUE DO 20 J=1,JMAX QF=Q2-Q1 ! HPP1= 4.*Q1 - 8./SQRT(4.*QQ(I)**2+1./Q1**2) ! 1 + 4./SQRT(8.*QQ(I)**2+1./Q1**2) ! HPP2= 4.*Q2 - 8./SQRT(4.*QQ(I)**2+1./Q2**2) ! 1 + 4./SQRT(8.*QQ(I)**2+1./Q2**2) HPP1= HPP1/P4 HPP2= HPP2/P4 ! Q3= Q1 + QF*(HPP/27.21-HPP1)/(HPP2-HPP1) Q1= Q2 Q2= Q3 20 CONTINUE ! AM(I)= GSS(I)/27.21 AD(I)= D2 AQ(I)= Q2 AMM(I)=AM(I) --- 126,160 ---- QQM(I)=QQ(I) C CALCULATE ADDITIVE TERMS, IN ATOMIC UNITS. JMAX=5 ! GDD1= (P2*HSP(I)/(27.21D0* 4.D0*DD(I)**2))**(1.D0/3.D0) ! GQQ= (P4*HPP/(27.21D0*48.D0*QQ(I)**4))**0.2D0 D1=GDD1 ! D2=GDD1+0.04D0 Q1=GQQ ! Q2=GQQ+0.04D0 DO 10 J=1,JMAX DF=D2-D1 ! HSP1= 2.D0*D1 - 2.D0/SQRT(4.D0*DD(I)**2+1.D0/D1**2) ! HSP2= 2.D0*D2 - 2.D0/SQRT(4.D0*DD(I)**2+1.D0/D2**2) HSP1= HSP1/P2 HSP2= HSP2/P2 ! D3= D1 + DF*(HSP(I)/27.21D0-HSP1)/(HSP2-HSP1) D1= D2 D2= D3 10 CONTINUE DO 20 J=1,JMAX QF=Q2-Q1 ! HPP1= 4.D0*Q1 - 8.D0/SQRT(4.D0*QQ(I)**2+1.D0/Q1**2) ! 1 + 4.D0/SQRT(8.D0*QQ(I)**2+1.D0/Q1**2) ! HPP2= 4.D0*Q2 - 8.D0/SQRT(4.D0*QQ(I)**2+1.D0/Q2**2) ! 1 + 4.D0/SQRT(8.D0*QQ(I)**2+1.D0/Q2**2) HPP1= HPP1/P4 HPP2= HPP2/P4 ! Q3= Q1 + QF*(HPP/27.21D0-HPP1)/(HPP2-HPP1) Q1= Q2 Q2= Q3 20 CONTINUE ! AM(I)= GSS(I)/27.21D0 AD(I)= D2 AQ(I)= Q2 AMM(I)=AM(I) diff -cdN ../src.old//compare.csh ./compare.csh *** ../src.old//compare.csh --- ./compare.csh Mon Jan 30 11:19:07 1995 *************** *** 0 **** --- 1,6 ---- + #!/usr/bin/tcsh + foreach x (*.out) + tr "0" " " <$x >/tmp/old.$$ + tr "0" " " /tmp/new.$$ + diff -t /tmp/old.$$ /tmp/new.$$ >$x:r.diff + end diff -cdN ../src.old//compfg.f ./compfg.f *** ../src.old//compfg.f Tue Apr 20 03:38:10 1993 --- ./compfg.f Thu Mar 9 18:14:58 1995 *************** *** 2,11 **** IMPLICIT DOUBLE PRECISION (A-H,O-Z) INCLUDE 'SIZES' DIMENSION XPARAM(MAXPAR),GRAD(MAXPAR) ! LOGICAL LGRAD, FULSCF COMMON /GEOVAR/ NVAR,LOC(2,MAXPAR),IDUMY,DUMY(MAXPAR) COMMON /GEOSYM/ NDEP,LOCPAR(MAXPAR),IDEPFN(MAXPAR),LOCDEP(MAXPAR) ! COMMON /GEOM / GEO(3,NUMATM) COMMON /ATHEAT/ ATHEAT COMMON /WMATRX/ WJ(N2ELEC), WK(N2ELEC) COMMON /ENUCLR/ ENUCLR --- 2,11 ---- IMPLICIT DOUBLE PRECISION (A-H,O-Z) INCLUDE 'SIZES' DIMENSION XPARAM(MAXPAR),GRAD(MAXPAR) ! LOGICAL LGRAD, FULSCF, LIMSCF COMMON /GEOVAR/ NVAR,LOC(2,MAXPAR),IDUMY,DUMY(MAXPAR) COMMON /GEOSYM/ NDEP,LOCPAR(MAXPAR),IDEPFN(MAXPAR),LOCDEP(MAXPAR) ! COMMON /GEOM / GEO(3,NUMATM), XCOORD(3,NUMATM) COMMON /ATHEAT/ ATHEAT COMMON /WMATRX/ WJ(N2ELEC), WK(N2ELEC) COMMON /ENUCLR/ ENUCLR *************** *** 128,134 **** ENDIF IF(INT.AND.ANALYT)REWIND 2 C COSMO change A. Klamt ! IF (.NOT. USEPS) THEN C end of COSMO change IF(TIMES)CALL TIMER('BEFORE HCORE') IF(INT)CALL HCORE(COORD, H, W, WJ, WK, ENUCLR) --- 128,135 ---- ENDIF IF(INT.AND.ANALYT)REWIND 2 C COSMO change A. Klamt ! * IF (.NOT. USEPS) THEN ! IF (.NOT. ISEPS) THEN C end of COSMO change IF(TIMES)CALL TIMER('BEFORE HCORE') IF(INT)CALL HCORE(COORD, H, W, WJ, WK, ENUCLR) *************** *** 152,159 **** C COSMO change A. Klamt 18.7.91 ENDIF IF (ISEPS) THEN C The following routine constructs the dielectric screening surface ! CALL CONSTS (COORD,.TRUE.) C The following routine constructs dielectric response matrix CCMAT CALL BTOC (COORD) C A. Klamt 18.7.91 --- 153,162 ---- C COSMO change A. Klamt 18.7.91 ENDIF IF (ISEPS) THEN + INDEPS=INDEX(KEYWRD,'EPS=') + CALL INITSV (INDEPS) C The following routine constructs the dielectric screening surface ! CALL CONSTS (COORD) C The following routine constructs dielectric response matrix CCMAT CALL BTOC (COORD) C A. Klamt 18.7.91 *************** *** 171,177 **** ELSE ELECT=0.D0 ENDIF ! ESCF=(ELECT+ENUCLR)*23.060542301389D0+ATHEAT IF(ESCF.LT.EMIN.OR.EMIN.EQ.0.D0) EMIN=ESCF DO 61 I=1,NNHCO CALL DIHED(COORD,NHCO(1,I),NHCO(2,I),NHCO(3,I),NHCO(4,I),ANGLE) --- 174,180 ---- ELSE ELECT=0.D0 ENDIF ! ESCF=(ELECT+ENUCLR)*23.061D0+ATHEAT IF(ESCF.LT.EMIN.OR.EMIN.EQ.0.D0) EMIN=ESCF DO 61 I=1,NNHCO CALL DIHED(COORD,NHCO(1,I),NHCO(2,I),NHCO(3,I),NHCO(4,I),ANGLE) diff -cdN ../src.old//consts.f ./consts.f *** ../src.old//consts.f Tue Apr 20 03:38:10 1993 --- ./consts.f Thu Mar 9 18:15:05 1995 *************** *** 10,16 **** 1 COSURF(3,LENABC), SRAD(NUMATM),ABCMAT(LENAB2), 2 TM(3,3,NUMATM),QDEN(MAXDEN),DIRTM(3,NPPA), 3 BH(LENABC) ! 4 /SOLVI/ IATSP(LENABC+1),NAR(LENABC) COMMON /DIRVEC/ DIRVEC(3,NPPA), NN(3,NUMATM) COMMON /MOLKST/ NUMAT,NAT(NUMATM),NFIRST(NUMATM),NMIDLE(NUMATM), 1 NLAST(NUMATM), NORBS, NELECS,NALPHA,NBETA, --- 10,17 ---- 1 COSURF(3,LENABC), SRAD(NUMATM),ABCMAT(LENAB2), 2 TM(3,3,NUMATM),QDEN(MAXDEN),DIRTM(3,NPPA), 3 BH(LENABC) ! 4 /SOLVI/ IATSP(LENABC+1),NAR(LENABC), NNX(2,NUMATM) ! x /SOLVPS/ NPSX, NPS2X COMMON /DIRVEC/ DIRVEC(3,NPPA), NN(3,NUMATM) COMMON /MOLKST/ NUMAT,NAT(NUMATM),NFIRST(NUMATM),NMIDLE(NUMATM), 1 NLAST(NUMATM), NORBS, NELECS,NALPHA,NBETA, *************** *** 20,25 **** --- 21,30 ---- COMMON /CHANEL/ IFILES(30) EQUIVALENCE(IW,IFILES(6)) EQUIVALENCE (ABCMAT(LENABC*LENABC+1),XSP) + + NPS = NPSX + NPS2 = NPS2X + ISUP=(NPS.GT.0) N0(1)=NPS2 N0(2)=-NPS *************** *** 45,55 **** INSET=1 IATSP(LENABC+1)=0 NPS = 0 DO 340 I=1,NUMAT DS=SQRT(4.D0/NSPA) IF (NAT(I) .EQ. 1) DS=2*DS C2DS=COS(2.D0*DS) - AREA=0.D0 R=SRAD(I) RI=R-RDS DO 20 IX=1,3 --- 50,60 ---- INSET=1 IATSP(LENABC+1)=0 NPS = 0 + AREA=0.D0 DO 340 I=1,NUMAT DS=SQRT(4.D0/NSPA) IF (NAT(I) .EQ. 1) DS=2*DS C2DS=COS(2.D0*DS) R=SRAD(I) RI=R-RDS DO 20 IX=1,3 *************** *** 58,64 **** IF(ISUP) THEN IF (NPS .GE. NPS3) STOP 'NPS .GT. NPS3' NPS2=NPS3 ! IF (IATSP(NPS0) .NE. I) GO TO 340 DO 30 IPS=NPS2,LENABC+1 30 IF(IATSP(IPS) .NE. I) GO TO 40 40 NPS3=IPS --- 63,69 ---- IF(ISUP) THEN IF (NPS .GE. NPS3) STOP 'NPS .GT. NPS3' NPS2=NPS3 ! * IF (IATSP(NPS0) .NE. I) GO TO 340 DO 30 IPS=NPS2,LENABC+1 30 IF(IATSP(IPS) .NE. I) GO TO 40 40 NPS3=IPS *************** *** 122,141 **** DIST1=0.D0 DO 80 IX=1,3 80 DIST1=DIST1+(XA(IX)-COORD(IX,NN1))**2 ! DIST=1./SQRT(DIST1) TM(1,1,I)=(COORD(1,NN1)-XA(1))*DIST TM(1,2,I)=(COORD(2,NN1)-XA(2))*DIST TM(1,3,I)=(COORD(3,NN1)-XA(3))*DIST END IF 90 IF (NN2 .EQ. 0) THEN ! TM(2,1,I)=-TM(1,2,I) ! TM(2,2,I)=TM(1,1,I) TM(2,3,I)=0.D0 ELSE DIST2=0.D0 DO 100 IX=1,3 100 DIST2=DIST2+(XA(IX)-COORD(IX,NN2))**2 ! DIST=1./SQRT(DIST2) XX(1)=(COORD(1,NN2)-XA(1))*DIST XX(2)=(COORD(2,NN2)-XA(2))*DIST XX(3)=(COORD(3,NN2)-XA(3))*DIST --- 127,147 ---- DIST1=0.D0 DO 80 IX=1,3 80 DIST1=DIST1+(XA(IX)-COORD(IX,NN1))**2 ! DIST=1.D0/SQRT(DIST1) TM(1,1,I)=(COORD(1,NN1)-XA(1))*DIST TM(1,2,I)=(COORD(2,NN1)-XA(2))*DIST TM(1,3,I)=(COORD(3,NN1)-XA(3))*DIST END IF 90 IF (NN2 .EQ. 0) THEN ! DIST=SQRT(TM(1,3,I)**2+TM(1,2,I)**2+TM(1,1,I)**2) ! TM(2,1,I)=-TM(1,2,I)/DIST ! TM(2,2,I)=TM(1,1,I)/DIST TM(2,3,I)=0.D0 ELSE DIST2=0.D0 DO 100 IX=1,3 100 DIST2=DIST2+(XA(IX)-COORD(IX,NN2))**2 ! DIST=1.D0/SQRT(DIST2) XX(1)=(COORD(1,NN2)-XA(1))*DIST XX(2)=(COORD(2,NN2)-XA(2))*DIST XX(3)=(COORD(3,NN2)-XA(3))*DIST *************** *** 163,168 **** --- 169,195 ---- X=XX(1)*TM(1,IX,I)+XX(2)*TM(2,IX,I)+XX(3)*TM(3,IX,I) DIRTM(IX,J)=X 110 CONTINUE + C FIND THE POINTS OF THE BASIC GRID ON THE SAS + NAREA=0 + DO 160 J = 1,NPPA + DIN(J)=.FALSE. + DO 130 IX=1,3 + XX(IX) = XA(IX) + DIRTM(IX,J)* R + 130 CONTINUE + DO 150 K = 1, NUMAT + IF (K . EQ. I) GO TO 150 + DIST=0.D0 + DO 140 IX=1,3 + DIST = DIST + (XX(IX) - COORD(IX,K))**2 + 140 CONTINUE + DIST=SQRT(DIST)-SRAD(K) + IF (DIST .LT. 0) GO TO 160 + 150 CONTINUE + NAREA=NAREA+1 + DIN(J)=.TRUE. + 160 CONTINUE + IF( NAREA.EQ.0 ) GOTO 340 + AREA=AREA+NAREA*RI*RI IF (ISUP) THEN DO 120 J=NPS2,NPS3-1 NPS=NPS+1 *************** *** 192,217 **** COSURF(3,NPS)=XX(1)*TM(1,3,I)+XX(2)*TM(2,3,I)+XX(3)*TM(3,3,I) 45 CONTINUE ENDIF - C FIND THE POINTS OF THE BASIC GRID ON THE SAS - NAREA=0 - DO 160 J = 1,NPPA - DIN(J)=.FALSE. - DO 130 IX=1,3 - XX(IX) = XA(IX) + DIRTM(IX,J)* R - 130 CONTINUE - DO 150 K = 1, NUMAT - IF (K . EQ. I) GO TO 150 - DIST=0. - DO 140 IX=1,3 - DIST = DIST + (XX(IX) - COORD(IX,K))**2 - 140 CONTINUE - DIST=SQRT(DIST)-SRAD(K) - IF (DIST .LT. 0) GO TO 160 - 150 CONTINUE - NAREA=NAREA+1 - DIN(J)=.TRUE. - 160 CONTINUE - AREA=AREA+NAREA*RI*RI 200 SDIS0=SDIS DO 210 IPS=NPS0,NPS NAR(IPS)=0 --- 219,224 ---- *************** *** 325,331 **** NARJ=NAR(JPS) NSETFJ=NSETF(JPS) J=IATSP(JPS) ! DIST=0. DO 370 IX=1,3 XJ(IX)=COORD(IX,J)-XI(IX) 370 DIST=DIST+(XSP(IX,JPS)-XA(IX))**2 --- 332,338 ---- NARJ=NAR(JPS) NSETFJ=NSETF(JPS) J=IATSP(JPS) ! DIST=0.D0 DO 370 IX=1,3 XJ(IX)=COORD(IX,J)-XI(IX) 370 DIST=DIST+(XSP(IX,JPS)-XA(IX))**2 *************** *** 360,368 **** J2=NSET(L) C AA=((DIRVEC(1,J2)*RJ-XX(1))**2+(DIRVEC(2,J2)*RJ C & -XX(2))**2+(DIRVEC(3,J2)*RJ-XX(3))**2) ! AIJ=AIJ+((DIRVEC(1,J2)*RJ-XX(1))**2+(DIRVEC(2,J2 ! 1)*RJ -XX(2))**2+(DIRVEC(3,J2)*RJ-XX(3))**2)**-.5 ! 2D0 420 CONTINUE END IF 430 CONTINUE --- 367,380 ---- J2=NSET(L) C AA=((DIRVEC(1,J2)*RJ-XX(1))**2+(DIRVEC(2,J2)*RJ C & -XX(2))**2+(DIRVEC(3,J2)*RJ-XX(3))**2) ! C ***** Modified by Jiro Toyoda at 1994-05-25 ***** ! C AIJ=AIJ+((DIRVEC(1,J2)*RJ-XX(1))**2+(DIRVEC(2,J2 ! C 1)*RJ -XX(2))**2+(DIRVEC(3,J2)*RJ-XX(3))**2)**-.5 ! C 2D0 ! AIJ=AIJ+((DIRVEC(1,J2)*RJ-XX(1))**2 ! 1 +(DIRVEC(2,J2)*RJ-XX(2))**2 ! 2 +(DIRVEC(3,J2)*RJ-XX(3))**2)**(-.5D0) ! C ***************************** at 1994-05-25 ***** 420 CONTINUE END IF 430 CONTINUE *************** *** 376,382 **** --- 388,402 ---- 450 CONTINUE C INVERT A-MATRIX CALL DGETRF(NPS,NPS,ABCMAT,NPS,IPIV,INFO) + IF( INFO.NE.0 ) THEN + WRITE(*,*) ' DGETRF FAILED WITH ERROR CODE ', INFO + STOP 'CONSTS' + ENDIF CALL DGETRI(NPS,ABCMAT,NPS,IPIV,XSP, 3*LENABC,INFO) + IF( INFO.NE.0 ) THEN + WRITE(*,*) ' DGETRI FAILED WITH ERROR CODE ', INFO + STOP 'CONSTS' + ENDIF C STORE INV. A-MATRIX AS LOWER TRIANGLE II=0 DO 460 I=1,NPS diff -cdN ../src.old//cqden.f ./cqden.f *** ../src.old//cqden.f Tue Apr 20 03:38:10 1993 --- ./cqden.f Tue Jan 17 15:25:03 1995 *************** *** 8,14 **** COMMON /MOLKST/ NUMAT,NAT(NUMATM),NFIRST(NUMATM),NMIDLE(NUMATM), 1 NLAST(NUMATM), NORBS, NELECS,NALPHA,NBETA, 2 NCLOSE,NOPEN,NDUMY,FRACT ! COMMON /DENSTY/ P(MPACK) COMMON /CORE / CORE(107) IDEN=0 DO 30 I=1,NUMAT --- 8,14 ---- COMMON /MOLKST/ NUMAT,NAT(NUMATM),NFIRST(NUMATM),NMIDLE(NUMATM), 1 NLAST(NUMATM), NORBS, NELECS,NALPHA,NBETA, 2 NCLOSE,NOPEN,NDUMY,FRACT ! COMMON /DENSTY/ P(MPACK), PA(MPACK), PB(MPACK) COMMON /CORE / CORE(107) IDEN=0 DO 30 I=1,NUMAT diff -cdN ../src.old//dcart.f ./dcart.f *** ../src.old//dcart.f Tue Apr 20 03:38:10 1993 --- ./dcart.f Wed Jan 25 10:28:23 1995 *************** *** 77,83 **** DO 120 JK=K2L,K2U DO 120 KL=K3L,K3U JJJ=JJJ+1 ! KKK=KKK-1 DO 40 L=1,3 40 CDI(L,1)=COORD(L,JJ)+TVEC(L,1)*IK+TVEC(L,2)*JK+TVEC 1(L,3)*KL --- 77,83 ---- DO 120 JK=K2L,K2U DO 120 KL=K3L,K3U JJJ=JJJ+1 ! * KKK=KKK-1 DO 40 L=1,3 40 CDI(L,1)=COORD(L,JJ)+TVEC(L,1)*IK+TVEC(L,2)*JK+TVEC 1(L,3)*KL *************** *** 173,178 **** --- 173,179 ---- C DO 170 I=1,6 C 170 LSTOR1(I)=LSTOR2(I) IF ( .NOT. DEBUG) RETURN + IW = 6 WRITE(IW,'(//10X,''CARTESIAN COORDINATE DERIVATIVES'',//3X, 1''NUMBER ATOM '',5X,''X'',12X,''Y'',12X,''Z'',/)') IF(NCELLS.EQ.1)THEN *************** *** 186,191 **** --- 187,193 ---- 1 (I,NAT((I-1)/NCELLS+1),(DXYZ(J,I)+DXYZ(J,I+1)+DXYZ(J,I+2) 2,J=1,3),I=1,NUMTOT,3) ENDIF + IROT = 2 IF (ANADER) REWIND IROT C end of COSMO (A. Klamt) changes IF ( .NOT. DEBUG) RETURN diff -cdN ../src.old//denrot.f ./denrot.f *** ../src.old//denrot.f Tue Apr 20 03:38:10 1993 --- ./denrot.f Tue Jan 17 15:33:56 1995 *************** *** 2,8 **** IMPLICIT DOUBLE PRECISION (A-H,O-Z) INCLUDE 'SIZES' COMMON /DENSTY/ P(MPACK),PA(MPACK),PB(MPACK) ! COMMON /GEOM / GEO(3,NUMATM) COMMON /MOLKST/ NUMAT,NAT(NUMATM),NFIRST(NUMATM),NMIDLE(NUMATM), 1 NLAST(NUMATM), NORBS, NELECS,NALPHA,NBETA, 2 NCLOSE,NOPEN,NDUMY,FRACT --- 2,8 ---- IMPLICIT DOUBLE PRECISION (A-H,O-Z) INCLUDE 'SIZES' COMMON /DENSTY/ P(MPACK),PA(MPACK),PB(MPACK) ! COMMON /GEOM / GEO(3,NUMATM), XCOORD(3,NUMATM) COMMON /MOLKST/ NUMAT,NAT(NUMATM),NFIRST(NUMATM),NMIDLE(NUMATM), 1 NLAST(NUMATM), NORBS, NELECS,NALPHA,NBETA, 2 NCLOSE,NOPEN,NDUMY,FRACT diff -cdN ../src.old//deri2.f ./deri2.f *** ../src.old//deri2.f Tue Apr 20 03:38:12 1993 --- ./deri2.f Fri Jan 27 09:43:44 1995 *************** *** 79,85 **** COMMON /WORK2 / BAB(MMCI,MMCI), +DUMY(NMECI**4+2*NMECI**3+NMECI**2-MMCI*MMCI) COMMON /NUMCAL/ NUMCAL ! DIMENSION LCONV(60) LOGICAL FAIL, LCONV, DEBUG, LBAB CHARACTER KEYWRD*241 DATA ICALCN/0/ --- 79,85 ---- COMMON /WORK2 / BAB(MMCI,MMCI), +DUMY(NMECI**4+2*NMECI**3+NMECI**2-MMCI*MMCI) COMMON /NUMCAL/ NUMCAL ! DIMENSION LCONV(MMCI) LOGICAL FAIL, LCONV, DEBUG, LBAB CHARACTER KEYWRD*241 DATA ICALCN/0/ *************** *** 90,96 **** IF(ICALCN.NE.NUMCAL) THEN DEBUG=INDEX(KEYWRD,' DERI2').NE.0 ICALCN=NUMCAL ! MAXITE=MIN(60,INT(SQRT(NMECI**3.D0)),MPACK*2/NVAR) MAXITE=MIN(MAXITE,MIN(NW2,NW3)/MAX(MINEAR,NINEAR)) NFIRST=MIN(NVAR,1+MAXITE/4) ENDIF --- 90,96 ---- IF(ICALCN.NE.NUMCAL) THEN DEBUG=INDEX(KEYWRD,' DERI2').NE.0 ICALCN=NUMCAL ! MAXITE=MIN(MMCI,INT(SQRT(NMECI**3.D0)),MPACK*2/NVAR) MAXITE=MIN(MAXITE,MIN(NW2,NW3)/MAX(MINEAR,NINEAR)) NFIRST=MIN(NVAR,1+MAXITE/4) ENDIF diff -cdN ../src.old//dernvo.f ./dernvo.f *** ../src.old//dernvo.f Tue Apr 20 03:38:12 1993 --- ./dernvo.f Wed Jan 25 10:47:11 1995 *************** *** 43,48 **** --- 43,54 ---- * IN KCAL/MOL/ANGSTROM (3 * NUMAT OF THESE) * *********************************************************************** + C + C NW2 and NW3 should be set to *something*, probably sizes of WORK2 + C and WORK3 arrays? Since the code works with NW2 and NW3 set to zero + C by implicit initialization, we can as well do it explicitly.... -P.S. + C + PARAMETER (NW2=0,NW3=0) COMMON /MOLKST/ NUMAT,NAT(NUMATM),NFIRST(NUMATM),NMIDLE(NUMATM) 1 ,NLAST(NUMATM), NORBS, NELECS,NALPHA,NBETA 2 ,NCLOSE,NOPEN,NDUMY,FRACT diff -cdN ../src.old//dfock2.f ./dfock2.f *** ../src.old//dfock2.f Tue Apr 20 03:38:12 1993 --- ./dfock2.f Wed Jan 25 10:47:35 1995 *************** *** 111,117 **** IF(II.EQ.JJ) GOTO 260 JA=NFIRST(JJ) JB=NLAST(JJ) ! JC=NMIDLE(JJ) IF(IB-IA.GE.3.AND.JB-JA.GE.3)THEN C C HEAVY-ATOM - HEAVY-ATOM --- 111,117 ---- IF(II.EQ.JJ) GOTO 260 JA=NFIRST(JJ) JB=NLAST(JJ) ! * JC=NMIDLE(JJ) IF(IB-IA.GE.3.AND.JB-JA.GE.3)THEN C C HEAVY-ATOM - HEAVY-ATOM diff -cdN ../src.old//dfpsav.f ./dfpsav.f *** ../src.old//dfpsav.f Tue Apr 20 03:38:12 1993 --- ./dfpsav.f Tue Jan 17 15:33:50 1995 *************** *** 23,34 **** COMMON /ALPARM/ ALPARM(3,MAXPAR),X0, X1, X2, ILOOP COMMON /PPARAM/ CURRT COMMON /GPARAM/ CURRT1,CURRT2 ! COMMON /PROFIL/ PROFIL COMMON /SURF / SURF COMMON /KLOOP / KLOOP COMMON /IJLP / IJLP, ILP, JLP, JLP1, IONE COMMON /REACTN/ STEP, GEOA(3,NUMATM), GEOVEC(3,NUMATM),CALCST ! COMMON /GEOM / GEO(3,NUMATM) COMMON /GEOKST/ NATOMS,LABELS(NUMATM), 1 NA(NUMATM),NB(NUMATM),NC(NUMATM) COMMON /ELEMTS/ ELEMNT(107) --- 23,37 ---- COMMON /ALPARM/ ALPARM(3,MAXPAR),X0, X1, X2, ILOOP COMMON /PPARAM/ CURRT COMMON /GPARAM/ CURRT1,CURRT2 ! C ***** Modified by Jiro Toyoda at 1994-05-25 ***** ! C COMMON /PROFIL/ PROFIL ! COMMON /PROFIC/ PROFIL ! C ***************************** at 1994-05-25 ***** COMMON /SURF / SURF COMMON /KLOOP / KLOOP COMMON /IJLP / IJLP, ILP, JLP, JLP1, IONE COMMON /REACTN/ STEP, GEOA(3,NUMATM), GEOVEC(3,NUMATM),CALCST ! COMMON /GEOM / GEO(3,NUMATM), XCOORD(3,NUMATM) COMMON /GEOKST/ NATOMS,LABELS(NUMATM), 1 NA(NUMATM),NB(NUMATM),NC(NUMATM) COMMON /ELEMTS/ ELEMNT(107) diff -cdN ../src.old//diegrd.f ./diegrd.f *** ../src.old//diegrd.f Tue Apr 20 03:38:12 1993 --- ./diegrd.f Thu Jan 26 10:32:35 1995 *************** *** 5,11 **** 1 COSURF(3,LENABC), SRAD(NUMATM),ABCMAT(LENAB2), 2 TM(3,3,NUMATM),QDEN(MAXDEN),DIRTM(3,NPPA), 3 QS(LENABC) ! 4 /SOLVI/ IATSP(LENABC+1),NAR(LENABC) COMMON /DIRVEC/ DIRVEC(3,NPPA), NN(3,NUMATM) COMMON /MOLKST/ NUMAT,NAT(NUMATM),NFIRST(NUMATM),NMIDLE(NUMATM), 1 NLAST(NUMATM), NORBS, NELECS,NALPHA,NBETA, --- 5,11 ---- 1 COSURF(3,LENABC), SRAD(NUMATM),ABCMAT(LENAB2), 2 TM(3,3,NUMATM),QDEN(MAXDEN),DIRTM(3,NPPA), 3 QS(LENABC) ! 4 /SOLVI/ IATSP(LENABC+1),NAR(LENABC), NNX(2,NUMATM) COMMON /DIRVEC/ DIRVEC(3,NPPA), NN(3,NUMATM) COMMON /MOLKST/ NUMAT,NAT(NUMATM),NFIRST(NUMATM),NMIDLE(NUMATM), 1 NLAST(NUMATM), NORBS, NELECS,NALPHA,NBETA, *************** *** 22,28 **** 20 DB(IX,I)=0.D0 DB(0,1)=1.D0 CALL CQDEN() ! FACT=-2*13.6058*.5292*FEPSI*23.061 DO 30 I=1,NPS 30 QS(I)=0.D0 I0=NPS2-NDEN --- 22,28 ---- 20 DB(IX,I)=0.D0 DB(0,1)=1.D0 CALL CQDEN() ! FACT=-2*13.6058D0*.5292D0*FEPSI*23.061D0 DO 30 I=1,NPS 30 QS(I)=0.D0 I0=NPS2-NDEN *************** *** 51,57 **** XL(IX)=XXX DIST2=DIST2+XXX*XXX 90 CONTINUE ! FF=QSK*QS(L)*FACT*DIST2**-1.5D0 DO 100 IX=1,3 DXYZ(IX,IAK)=DXYZ(IX,IAK)-XL(IX)*FF DXYZ(IX,IAL)=DXYZ(IX,IAL)+XL(IX)*FF --- 51,60 ---- XL(IX)=XXX DIST2=DIST2+XXX*XXX 90 CONTINUE ! C ***** Modified by Jiro Toyoda at 1994-05-25 ***** ! C FF=QSK*QS(L)*FACT*DIST2**-1.5D0 ! FF=QSK*QS(L)*FACT*DIST2**(-1.5D0) ! C ***************************** at 1994-05-25 ***** DO 100 IX=1,3 DXYZ(IX,IAK)=DXYZ(IX,IAK)-XL(IX)*FF DXYZ(IX,IAL)=DXYZ(IX,IAL)+XL(IX)*FF *************** *** 74,82 **** XX(IX)=XXX DIST2=DIST2+XXX*XXX 140 CONTINUE ! DDI=DD(NATI)*2*.529177 ! QQI2=(.529177*QQ(NATI))**2 ! FF0=-QSK*FACT*DIST2**-1.5D0 IF(IDEL .EQ. 0) GO TO 150 RM2=1.D0/DIST2 RM4=RM2**2 --- 77,88 ---- XX(IX)=XXX DIST2=DIST2+XXX*XXX 140 CONTINUE ! DDI=DD(NATI)*2*.529177D0 ! QQI2=(.529177D0*QQ(NATI))**2 ! C ***** Modified by Jiro Toyoda at 1994-05-25 ***** ! C FF0=-QSK*FACT*DIST2**-1.5D0 ! FF0=-QSK*FACT*DIST2**(-1.5D0) ! C ***************************** at 1994-05-25 ***** IF(IDEL .EQ. 0) GO TO 150 RM2=1.D0/DIST2 RM4=RM2**2 diff -cdN ../src.old//diis.f ./diis.f *** ../src.old//diis.f Tue Apr 20 03:38:12 1993 --- ./diis.f Tue Jan 17 12:18:16 1995 *************** *** 329,335 **** C CONTAINED IN BIGA) C 80 IF (BIGA) 100,90,100 ! 90 D=0.0 RETURN 100 DO 120 I=1,N IF (I-K) 110,120,110 --- 329,335 ---- C CONTAINED IN BIGA) C 80 IF (BIGA) 100,90,100 ! 90 D=0.0D0 RETURN 100 DO 120 I=1,N IF (I-K) 110,120,110 *************** *** 365,371 **** C C REPLACE PIVOT BY RECIPROCAL C ! A(KK)=1.0/BIGA 180 CONTINUE C C FINAL ROW AND COLUMN INTERCHANGE --- 365,371 ---- C C REPLACE PIVOT BY RECIPROCAL C ! A(KK)=1.0D0/BIGA 180 CONTINUE C C FINAL ROW AND COLUMN INTERCHANGE diff -cdN ../src.old//dipind.f ./dipind.f *** ../src.old//dipind.f Tue Apr 20 03:38:14 1993 --- ./dipind.f Tue Jan 17 15:33:41 1995 *************** *** 8,14 **** COMMON /CORE / CORE(107) COMMON /DENSTY/ P(MPACK),PA(MPACK),PB(MPACK) COMMON /MOLMEC/ HTYPE(4),NHCO(4,20),NNHCO,ITYPE ! COMMON /GEOM / GEO(3,NUMATM) COMMON /MOLKST/ NUMAT,NAT(NUMATM),NFIRST(NUMATM),NMIDLE(NUMATM), 1 NLAST(NUMATM),NORBS,NELECS,NALPHA,NBETA, 2 NCLOSE,NOPEN,NDUMY,FRACT --- 8,14 ---- COMMON /CORE / CORE(107) COMMON /DENSTY/ P(MPACK),PA(MPACK),PB(MPACK) COMMON /MOLMEC/ HTYPE(4),NHCO(4,20),NNHCO,ITYPE ! COMMON /GEOM / GEO(3,NUMATM), XCOORD(3,NUMATM) COMMON /MOLKST/ NUMAT,NAT(NUMATM),NFIRST(NUMATM),NMIDLE(NUMATM), 1 NLAST(NUMATM),NORBS,NELECS,NALPHA,NBETA, 2 NCLOSE,NOPEN,NDUMY,FRACT *************** *** 83,89 **** C IF (ICALCN.NE.NUMCAL) THEN DO 20 I=2,107 ! 20 HYF(I,1)= 5.0832*DD(I) WTMOL=0.D0 SUM=0.D0 DO 30 I=1,NUMAT --- 83,89 ---- C IF (ICALCN.NE.NUMCAL) THEN DO 20 I=2,107 ! 20 HYF(I,1)= 5.0832D0*DD(I) WTMOL=0.D0 SUM=0.D0 DO 30 I=1,NUMAT diff -cdN ../src.old//dipole.f ./dipole.f *** ../src.old//dipole.f Tue Apr 20 03:38:14 1993 --- ./dipole.f Tue Jan 17 12:19:00 1995 *************** *** 68,74 **** ICALCN=NUMCAL IF (FIRST) THEN DO 10 I=2,107 ! 10 HYF(I,1)= 5.0832*DD(I) WTMOL=0.D0 SUM=0.D0 DO 20 I=1,NUMAT --- 68,74 ---- ICALCN=NUMCAL IF (FIRST) THEN DO 10 I=2,107 ! 10 HYF(I,1)= 5.0832D0*DD(I) WTMOL=0.D0 SUM=0.D0 DO 20 I=1,NUMAT diff -cdN ../src.old//drc.f ./drc.f *** ../src.old//drc.f Tue Apr 20 03:38:14 1993 --- ./drc.f Wed Jan 25 10:48:43 1995 *************** *** 19,25 **** COMMON /GRADNT/ GRAD(MAXPAR),GNORM COMMON /NUMCAL/ NUMCAL COMMON /GEOSYM/ NDEP,LOCPAR(MAXPAR),IDEPFN(MAXPAR),LOCDEP(MAXPAR) ! COMMON /GEOM / GEO(3,NUMATM) COMMON /ATMASS/ ATMASS(NUMATM) COMMON /GEOVAR/ NVAR, LOC(2,MAXPAR), IDUMY, XPARAM(MAXPAR) COMMON /GEOKST/ NATOMS,LABELS(NUMATM), --- 19,25 ---- COMMON /GRADNT/ GRAD(MAXPAR),GNORM COMMON /NUMCAL/ NUMCAL COMMON /GEOSYM/ NDEP,LOCPAR(MAXPAR),IDEPFN(MAXPAR),LOCDEP(MAXPAR) ! COMMON /GEOM / GEO(3,NUMATM), XCOORD(3,NUMATM) COMMON /ATMASS/ ATMASS(NUMATM) COMMON /GEOVAR/ NVAR, LOC(2,MAXPAR), IDUMY, XPARAM(MAXPAR) COMMON /GEOKST/ NATOMS,LABELS(NUMATM), *************** *** 431,437 **** C C CONVERT ENERGY INTO KCAL/MOLE C ! EKIN=0.5*EKIN/4.184D10 C C IF IT IS A DAMPED DRC, MODIFY ETOT TO REFLECT LOSS OF KINETIC ENERGY C --- 431,437 ---- C C CONVERT ENERGY INTO KCAL/MOLE C ! EKIN=0.5D0*EKIN/4.184D10 C C IF IT IS A DAMPED DRC, MODIFY ETOT TO REFLECT LOSS OF KINETIC ENERGY C diff -cdN ../src.old//dvfill.f ./dvfill.f *** ../src.old//dvfill.f Tue Apr 20 03:38:14 1993 --- ./dvfill.f Tue Jan 17 12:20:56 1995 *************** *** 16,23 **** DIRVEC (2,1) = 0.D0 DIRVEC (3,1) = 0.D0 ND=1 ! R=SQRT(.8) ! H=SQRT(.2) DO 10 I= -1,1,2 DO 10 J= 1,5 ND=ND+1 --- 16,23 ---- DIRVEC (2,1) = 0.D0 DIRVEC (3,1) = 0.D0 ND=1 ! R=SQRT(.8D0) ! H=SQRT(.2D0) DO 10 I= -1,1,2 DO 10 J= 1,5 ND=ND+1 *************** *** 65,71 **** 90 CONTINUE IF (K .EQ. 2*KH) GO TO 140 C CREATE TO ADDITIONAL SUBGRIDS ! T=1./3 DO 110 I=1,20 NA=FSET(1,I) NB=FSET(2,I) --- 65,71 ---- 90 CONTINUE IF (K .EQ. 2*KH) GO TO 140 C CREATE TO ADDITIONAL SUBGRIDS ! T=1.D0/3.D0 DO 110 I=1,20 NA=FSET(1,I) NB=FSET(2,I) *************** *** 77,83 **** 100 DIRVEC(IX,ND)=DIRVEC(IX,NA)*(M-J1-J2-2*T) 1 +DIRVEC(IX,NB)*(J1+T)+DIRVEC(IX,NC)*(J2+T) 110 CONTINUE ! T=2./3 DO 130 I=1,20 NA=FSET(1,I) NB=FSET(2,I) --- 77,83 ---- 100 DIRVEC(IX,ND)=DIRVEC(IX,NA)*(M-J1-J2-2*T) 1 +DIRVEC(IX,NB)*(J1+T)+DIRVEC(IX,NC)*(J2+T) 110 CONTINUE ! T=2.D0/3.D0 DO 130 I=1,20 NA=FSET(1,I) NB=FSET(2,I) *************** *** 91,100 **** 130 CONTINUE C NORMALIZE ALL VECTORS 140 DO 170 I=1,NPPA ! DIST=0. DO 150 IX=1,3 150 DIST=DIST+DIRVEC(IX,I)**2 ! DIST=1./SQRT(DIST) DO 160 IX=1,3 160 DIRVEC(IX,I)=DIRVEC(IX,I)*DIST 170 CONTINUE --- 91,100 ---- 130 CONTINUE C NORMALIZE ALL VECTORS 140 DO 170 I=1,NPPA ! DIST=0.D0 DO 150 IX=1,3 150 DIST=DIST+DIRVEC(IX,I)**2 ! DIST=1.D0/SQRT(DIST) DO 160 IX=1,3 160 DIRVEC(IX,I)=DIRVEC(IX,I)*DIST 170 CONTINUE diff -cdN ../src.old//ef.f ./ef.f *** ../src.old//ef.f Tue Apr 20 03:38:14 1993 --- ./ef.f Wed Jan 25 17:49:50 1995 *************** *** 1,6 **** SUBROUTINE EF(XPARAM, NVAR, FUNCT) IMPLICIT DOUBLE PRECISION (A-H,O-Z) ! REAL*8 LAMDA,LAMDA0 INCLUDE 'SIZES' DIMENSION XPARAM(MAXPAR) ********************************************************************** --- 1,6 ---- SUBROUTINE EF(XPARAM, NVAR, FUNCT) IMPLICIT DOUBLE PRECISION (A-H,O-Z) ! DOUBLE PRECISION LAMDA,LAMDA0 INCLUDE 'SIZES' DIMENSION XPARAM(MAXPAR) ********************************************************************** *************** *** 27,38 **** C COMMON /MESAGE/ IFLEPO,ISCF COMMON /GEOVAR/ NDUM,LOC(2,MAXPAR), IDUMY, XARAM(MAXPAR) ! COMMON /GEOM / GEO(3,NUMATM) COMMON /GEOSYM/ NDEP,LOCPAR(MAXPAR),IDEPFN(MAXPAR),LOCDEP(MAXPAR) COMMON /ISTOPE/ AMS(107) COMMON /LAST / LAST COMMON /KEYWRD/ KEYWRD ! COMMON /TIME / TIME0 COMMON /GRADNT/ GRAD(MAXPAR),GNFINA COMMON /MOLKST/ NUMAT,NAT(NUMATM),NFIRST(NUMATM),NMIDLE(NUMATM), 1 NLAST(NUMATM), NORBS, NELECS,NALPHA,NBETA, --- 27,41 ---- C COMMON /MESAGE/ IFLEPO,ISCF COMMON /GEOVAR/ NDUM,LOC(2,MAXPAR), IDUMY, XARAM(MAXPAR) ! COMMON /GEOM / GEO(3,NUMATM), XCOORD(3,NUMATM) COMMON /GEOSYM/ NDEP,LOCPAR(MAXPAR),IDEPFN(MAXPAR),LOCDEP(MAXPAR) COMMON /ISTOPE/ AMS(107) COMMON /LAST / LAST COMMON /KEYWRD/ KEYWRD ! C ***** Modified by Jiro Toyoda at 1994-05-25 ***** ! C COMMON /TIME / TIME0 ! COMMON /TIMEC / TIME0 ! C ***************************** at 1994-05-25 ***** COMMON /GRADNT/ GRAD(MAXPAR),GNFINA COMMON /MOLKST/ NUMAT,NAT(NUMATM),NFIRST(NUMATM),NMIDLE(NUMATM), 1 NLAST(NUMATM), NORBS, NELECS,NALPHA,NBETA, *************** *** 43,56 **** CONVEX COMMON /NLLCOM/ HESS(MAXPAR,MAXPAR),BMAT(MAXPAR,MAXPAR), CONVEX 1PMAT(MAXPAR*MAXPAR) COMMON /NLLCOM/ HESS(MAXPAR,MAXPAR),BMAT(MAXPAR,MAXPAR), ! 1PMAT(MAXHES) CONVEX COMMON /SCRACH/ PVEC COMMON /SCFTYP/ EMIN, LIMSCF COMMON/OPTEF/OLDF(MAXPAR),D(MAXPAR),VMODE(MAXPAR), $U(MAXPAR,MAXPAR),DD,rmin,rmax,omin,xlamd,xlamd0,skal, $MODE,NSTEP,NEGREQ,IPRNT COMMON/THREADS/NUM_THREADS ! COMMON/FLUSH/NFLUSH DIMENSION IPOW(9), EIGVAL(MAXPAR),TVEC(MAXPAR),SVEC(MAXPAR), 1FX(MAXPAR),HESSC(MAXHES),UC(MAXPAR**2),oldfx(maxpar), --- 46,62 ---- CONVEX COMMON /NLLCOM/ HESS(MAXPAR,MAXPAR),BMAT(MAXPAR,MAXPAR), CONVEX 1PMAT(MAXPAR*MAXPAR) COMMON /NLLCOM/ HESS(MAXPAR,MAXPAR),BMAT(MAXPAR,MAXPAR), ! 1PMAT(MAXPAR**2) CONVEX COMMON /SCRACH/ PVEC COMMON /SCFTYP/ EMIN, LIMSCF COMMON/OPTEF/OLDF(MAXPAR),D(MAXPAR),VMODE(MAXPAR), $U(MAXPAR,MAXPAR),DD,rmin,rmax,omin,xlamd,xlamd0,skal, $MODE,NSTEP,NEGREQ,IPRNT COMMON/THREADS/NUM_THREADS ! C ***** Modified by Jiro Toyoda at 1994-05-25 ***** ! C COMMON/FLUSH/NFLUSH ! COMMON/FLUSHC/NFLUSH ! C ***************************** at 1994-05-25 ***** DIMENSION IPOW(9), EIGVAL(MAXPAR),TVEC(MAXPAR),SVEC(MAXPAR), 1FX(MAXPAR),HESSC(MAXHES),UC(MAXPAR**2),oldfx(maxpar), *************** *** 458,464 **** COMMON /TITLES/ KOMENT,TITLE COMMON /GEOKST/ NATOMS,LABELS(NUMATM), 1 NA(NUMATM),NB(NUMATM),NC(NUMATM) ! COMMON /GEOM / GEO(3,NUMATM) COMMON /LOCVAR/ LOCVAR(2,MAXPAR) COMMON /NUMSCF/ NSCF COMMON /KEYWRD/ KEYWRD --- 464,470 ---- COMMON /TITLES/ KOMENT,TITLE COMMON /GEOKST/ NATOMS,LABELS(NUMATM), 1 NA(NUMATM),NB(NUMATM),NC(NUMATM) ! COMMON /GEOM / GEO(3,NUMATM), XCOORD(3,NUMATM) COMMON /LOCVAR/ LOCVAR(2,MAXPAR) COMMON /NUMSCF/ NSCF COMMON /KEYWRD/ KEYWRD *************** *** 556,567 **** COMMON /NUMCAL/ NUMCAL COMMON /SCFTYP/ EMIN, LIMSCF COMMON /NLLCOM/ HESS(MAXPAR,MAXPAR),BMAT(MAXPAR,MAXPAR), ! *PMAT(MAXPAR) COMMON/OPTEF/OLDF(MAXPAR),D(MAXPAR),VMODE(MAXPAR), $U(MAXPAR,MAXPAR),DD,rmin,rmax,omin,xlamd,xlamd0,skal, $MODE,NSTEP,NEGREQ,IPRNT DIMENSION IPOW(9) LOGICAL RESTRT,SCF1,LDUM,LUPD,log,rrscal,donr,gnmin CHARACTER*241 KEYWRD,LINE CHARACTER CHDOT*1,ZERO*1,NINE*1,CH*1 DATA CHDOT,ZERO,NINE /'.','0','9'/ --- 562,576 ---- COMMON /NUMCAL/ NUMCAL COMMON /SCFTYP/ EMIN, LIMSCF COMMON /NLLCOM/ HESS(MAXPAR,MAXPAR),BMAT(MAXPAR,MAXPAR), ! *PMAT(MAXPAR**2) COMMON/OPTEF/OLDF(MAXPAR),D(MAXPAR),VMODE(MAXPAR), $U(MAXPAR,MAXPAR),DD,rmin,rmax,omin,xlamd,xlamd0,skal, $MODE,NSTEP,NEGREQ,IPRNT DIMENSION IPOW(9) LOGICAL RESTRT,SCF1,LDUM,LUPD,log,rrscal,donr,gnmin + C ***** Added by Jiro Toyoda at 1994-05-25 ***** + LOGICAL LIMSCF + C ***************************** at 1994-05-25 ***** CHARACTER*241 KEYWRD,LINE CHARACTER CHDOT*1,ZERO*1,NINE*1,CH*1 DATA CHDOT,ZERO,NINE /'.','0','9'/ *************** *** 712,719 **** 1osmin,ts,lrjk,lorjk,rrscal,donr) C This version forms geometry step by either pure NR, P-RFO or QA C algorithm, under the condition that the steplength is less than dmax ! IMPLICIT REAL*8(A-H,O-Z) ! REAL*8 LAMDA,lamda0 INCLUDE 'SIZES' logical ts,rscal,frodo1,frodo2,lrjk,lorjk,rrscal,donr DIMENSION EIGVAL(MAXPAR),FX(MAXPAR) --- 721,728 ---- 1osmin,ts,lrjk,lorjk,rrscal,donr) C This version forms geometry step by either pure NR, P-RFO or QA C algorithm, under the condition that the steplength is less than dmax ! IMPLICIT DOUBLE PRECISION(A-H,O-Z) ! DOUBLE PRECISION LAMDA,lamda0 INCLUDE 'SIZES' logical ts,rscal,frodo1,frodo2,lrjk,lorjk,rrscal,donr DIMENSION EIGVAL(MAXPAR),FX(MAXPAR) *************** *** 1009,1015 **** C 4 : READ IN FROM FTN009 (DURING RESTART, PARTLY OR WHOLE, C ALREADY DONE AT THIS POINT) COMMON /GEOVAR/ NDUM,LOC(2,MAXPAR), IDUMY, XARAM(MAXPAR) ! COMMON /GEOM / GEO(3,NUMATM) COMMON /GEOSYM/ NDEP,LOCPAR(MAXPAR),IDEPFN(MAXPAR),LOCDEP(MAXPAR) COMMON /LAST / LAST COMMON /KEYWRD/ KEYWRD --- 1018,1024 ---- C 4 : READ IN FROM FTN009 (DURING RESTART, PARTLY OR WHOLE, C ALREADY DONE AT THIS POINT) COMMON /GEOVAR/ NDUM,LOC(2,MAXPAR), IDUMY, XARAM(MAXPAR) ! COMMON /GEOM / GEO(3,NUMATM), XCOORD(3,NUMATM) COMMON /GEOSYM/ NDEP,LOCPAR(MAXPAR),IDEPFN(MAXPAR),LOCDEP(MAXPAR) COMMON /LAST / LAST COMMON /KEYWRD/ KEYWRD *************** *** 1021,1028 **** COMMON /NUMCAL/ NUMCAL COMMON /SIGMA2/ GNEXT1(MAXPAR), GMIN1(MAXPAR) COMMON /NLLCOM/ HESS(MAXPAR,MAXPAR),BMAT(MAXPAR,MAXPAR), ! *PMAT(MAXPAR) ! COMMON /SCRACH/ PVEC COMMON /TIMDMP/ TLEFT, TDUMP COMMON/OPTEF/OLDF(MAXPAR),D(MAXPAR),VMODE(MAXPAR), $U(MAXPAR,MAXPAR),DD,rmin,rmax,omin,xlamd,xlamd0,skal, --- 1030,1037 ---- COMMON /NUMCAL/ NUMCAL COMMON /SIGMA2/ GNEXT1(MAXPAR), GMIN1(MAXPAR) COMMON /NLLCOM/ HESS(MAXPAR,MAXPAR),BMAT(MAXPAR,MAXPAR), ! *PMAT(MAXPAR**2) ! COMMON /SCRACH/ PVEC(MAXPAR**2) COMMON /TIMDMP/ TLEFT, TDUMP COMMON/OPTEF/OLDF(MAXPAR),D(MAXPAR),VMODE(MAXPAR), $U(MAXPAR,MAXPAR),DD,rmin,rmax,omin,xlamd,xlamd0,skal, *************** *** 1271,1277 **** C END SUBROUTINE PRJFC(F,xparam,nvar) ! IMPLICIT REAL*8(A-H,O-Z) INCLUDE 'SIZES' C C CALCULATES PROJECTED FORCE CONSTANT MATRIX (F). --- 1280,1286 ---- C END SUBROUTINE PRJFC(F,xparam,nvar) ! IMPLICIT DOUBLE PRECISION(A-H,O-Z) INCLUDE 'SIZES' C C CALCULATES PROJECTED FORCE CONSTANT MATRIX (F). *************** *** 1295,1300 **** --- 1304,1311 ---- * P(MAXPAR,MAXPAR),COF(MAXPAR,MAXPAR) DIMENSION TENS(3,3,3),ROT(3,3),SCR(3,3),ISCR(6),CMASS(3) dimension coord(3,numatm),dx(maxpar),xparam(maxpar) + DIMENSION DETX(2) + EQUIVALENCE (DET,DETX(1)) PARAMETER (ZERO=0.0d+00, ONE=1.0d+00, EPS=1.0d-14, * CUT5=1.0d-05, CUT8=1.0d-08) C *************** *** 1439,1445 **** CALL DGEFA(ROT,3,3,ISCR,INFO) IF(INFO.NE.0) STOP DET=ZERO ! CALL DGEDI(ROT,3,3,ISCR,DET,SCR,1) C 22 CONTINUE c WRITE (6,702) --- 1450,1456 ---- CALL DGEFA(ROT,3,3,ISCR,INFO) IF(INFO.NE.0) STOP DET=ZERO ! CALL DGEDI(ROT,3,3,ISCR,DETX,SCR,1) C 22 CONTINUE c WRITE (6,702) *************** *** 1523,1529 **** IMPLICIT DOUBLE PRECISION (A-H,O-Z) INCLUDE 'SIZES' COMMON /NLLCOM/ HESS(MAXPAR,MAXPAR),BMAT(MAXPAR,MAXPAR), ! *PMAT(MAXPAR) COMMON/OPTEF/OLDF(MAXPAR),D(MAXPAR),VMODE(MAXPAR), $U(MAXPAR,MAXPAR),DD,rmin,rmax,omin,xlamd,xlamd0,skal, $MODE,NSTEP,NEGREQ,IPRNT --- 1534,1540 ---- IMPLICIT DOUBLE PRECISION (A-H,O-Z) INCLUDE 'SIZES' COMMON /NLLCOM/ HESS(MAXPAR,MAXPAR),BMAT(MAXPAR,MAXPAR), ! *PMAT(MAXPAR**2) COMMON/OPTEF/OLDF(MAXPAR),D(MAXPAR),VMODE(MAXPAR), $U(MAXPAR,MAXPAR),DD,rmin,rmax,omin,xlamd,xlamd0,skal, $MODE,NSTEP,NEGREQ,IPRNT *************** *** 1570,1576 **** $U(MAXPAR,MAXPAR),DD,rmin,rmax,omin,xlamd,xlamd0,skal, $MODE,NSTEP,NEGREQ,IPRNT CONVEX COMMON /NLLCOM/ HESS(MAXPAR,MAXPAR*3) ! COMMON /NLLCOM/ HESS(MAXPAR,MAXPAR) COMMON /GRADNT/ GRAD(MAXPAR),GNFINA C DATA ZERO/0.0D0/ --- 1581,1588 ---- $U(MAXPAR,MAXPAR),DD,rmin,rmax,omin,xlamd,xlamd0,skal, $MODE,NSTEP,NEGREQ,IPRNT CONVEX COMMON /NLLCOM/ HESS(MAXPAR,MAXPAR*3) ! COMMON /NLLCOM/ HESS(MAXPAR,MAXPAR), BMAT(MAXPAR,MAXPAR), ! . PMAT(MAXPAR**2) COMMON /GRADNT/ GRAD(MAXPAR),GNFINA C DATA ZERO/0.0D0/ *************** *** 1760,1766 **** C *********************************************************************** SUBROUTINE DGEDI(A,LDA,N,IPVT,DET,WORK,JOB) ! IMPLICIT REAL*8(A-H,O-Z) DIMENSION A(LDA,1),DET(2),WORK(1),IPVT(1) C C DGEDI COMPUTES THE DETERMINANT AND INVERSE OF A MATRIX --- 1772,1778 ---- C *********************************************************************** SUBROUTINE DGEDI(A,LDA,N,IPVT,DET,WORK,JOB) ! IMPLICIT DOUBLE PRECISION(A-H,O-Z) DIMENSION A(LDA,1),DET(2),WORK(1),IPVT(1) C C DGEDI COMPUTES THE DETERMINANT AND INVERSE OF A MATRIX *************** *** 1881,1887 **** RETURN END SUBROUTINE DGEFA(A,LDA,N,IPVT,INFO) ! IMPLICIT REAL*8(A-H,O-Z) DIMENSION A(LDA,1),IPVT(1) C C DGEFA FACTORS A DOUBLE PRECISION MATRIX BY GAUSSIAN ELIMINATION. --- 1893,1899 ---- RETURN END SUBROUTINE DGEFA(A,LDA,N,IPVT,INFO) ! IMPLICIT DOUBLE PRECISION(A-H,O-Z) DIMENSION A(LDA,1),IPVT(1) C C DGEFA FACTORS A DOUBLE PRECISION MATRIX BY GAUSSIAN ELIMINATION. *************** *** 1980,1986 **** C*MODULE BLAS1 *DECK DSCAL SUBROUTINE DSCAL(N,DA,DX,INCX) IMPLICIT DOUBLE PRECISION(A-H,O-Z) ! DIMENSION DX(1) C C SCALES A VECTOR BY A CONSTANT. C DX(I) = DA * DX(I) --- 1992,1998 ---- C*MODULE BLAS1 *DECK DSCAL SUBROUTINE DSCAL(N,DA,DX,INCX) IMPLICIT DOUBLE PRECISION(A-H,O-Z) ! DIMENSION DX(*) C C SCALES A VECTOR BY A CONSTANT. C DX(I) = DA * DX(I) *************** *** 2022,2028 **** C*MODULE BLAS1 *DECK DSWAP SUBROUTINE DSWAP (N,DX,INCX,DY,INCY) IMPLICIT DOUBLE PRECISION(A-H,O-Z) ! DIMENSION DX(1),DY(1) C C INTERCHANGES TWO VECTORS. C DX(I) <==> DY(I) --- 2034,2040 ---- C*MODULE BLAS1 *DECK DSWAP SUBROUTINE DSWAP (N,DX,INCX,DY,INCY) IMPLICIT DOUBLE PRECISION(A-H,O-Z) ! DIMENSION DX(*),DY(*) C C INTERCHANGES TWO VECTORS. C DX(I) <==> DY(I) diff -cdN ../src.old//elements.dat ./elements.dat *** ../src.old//elements.dat --- ./elements.dat Thu Jan 26 14:22:19 1995 *************** *** 0 **** --- 1,662 ---- + 1SCF MINDO GRADIENTS PRECISE SYMMETRY + METHANE HEAT OF FORMATION (MINDO/3) = -6.278, I.P.=13.30 + TAKEN FROM "CORRECT" PROGRAM + H 0.0000000 0 0.000000 0 0.000000 0 0 0 0 -0.0096 + C 1.1019593 1 0.000000 0 0.000000 0 1 0 0 0.0386 + H 1.1019593 0 109.471221 0 0.000000 0 2 1 0 -0.0096 + H 1.1019593 0 109.471221 0 -120.000000 0 2 1 3 -0.0096 + H 1.1019593 0 109.471221 0 120.000000 0 2 1 3 -0.0096 + + 2 1 3 4 5 + + 1SCF GRADIENTS PRECISE SYMMETRY + METHANE HEAT OF FORMATION (MNDO) = -11.947, I.P.=13.87 + (DEWAR, M.J.S., THIEL, W., J.AM.CHEM.SOC. 99, 4907 1977.) + H 0.0000000 0 0.000000 0 0.000000 0 0 0 0 -0.0176 + C 1.1042316 1 0.000000 0 0.000000 0 1 0 0 0.0704 + H 1.1042316 0 109.471221 0 0.000000 0 2 1 0 -0.0176 + H 1.1042316 0 109.471221 0 -120.000000 0 2 1 3 -0.0176 + H 1.1042316 0 109.471221 0 120.000000 0 2 1 3 -0.0176 + + 2 1 3 4 5 + + 1SCF GRADIENTS AM1 SYMMETRY + METHANE HEAT OF FORMATION (AM1) = -8.777, I.P.= 13.31 + (DEWAR, M.J.S., ET.AL. J.AM.CHEM.SOC., 107 3902 1985) + H 0.0000000 0 0.000000 0 0.000000 0 0 0 0 0.0665 + C 1.1116115 1 0.000000 0 0.000000 0 1 0 0 -0.2659 + H 1.1116115 0 109.471221 0 0.000000 0 2 1 0 0.0665 + H 1.1116115 0 109.471221 0 -120.000000 0 2 1 3 0.0665 + H 1.1116115 0 109.471221 0 120.000000 0 2 1 3 0.0665 + + 2 1 3 4 5 + + PM3 PRECISE SYMMETRY 1SCF GRADIENTS + METHANE HEAT OF FORMATION (PM3) = -13.015, I.P.=13.64 + (TAKEN FROM "CORRECT" PROGRAM [MOPAC 4.20]) + H 0.0000000 0 0.000000 0 0.000000 0 0 0 0 0.0276 + C 1.0870010 1 0.000000 0 0.000000 0 1 0 0 -0.1104 + H 1.0870010 0 109.471221 0 0.000000 0 2 1 0 0.0276 + H 1.0870010 0 109.471221 0 -120.000000 0 2 1 3 0.0276 + H 1.0870010 0 109.471221 0 120.000000 0 2 1 3 0.0276 + + 2 1 3 4 5 + + GRADIENTS PRECISE 1SCF + Lithium Hydride HEAT OF FORMATION (MNDO)= 23.206 Kcal/mol + + Li 0.0000000 0 0.000000 0 0.000000 0 0 0 0 0.4382 + H 1.3761355 1 0.000000 0 0.000000 0 1 0 0 -0.4382 + + 1SCF GRADIENTS PRECISE + BEO HEAT OF FORMATION (MNDO)= 38.582, I.P.=11.23 + (H.O.F. TAKEN FROM "CORRECT" PROGRAM) + Be 0.0000000 0 0.000000 0 0.000000 0 0 0 0 0.4463 + O 1.3354373 1 0.000000 0 0.000000 0 1 0 0 -0.4463 + + 1SCF GRADIENTS PRECISE PM3 + BEO HEAT OF FORMATION (PM3)= 53.045, I.P.=10.17 + (H.O.F. TAKEN FROM "CORRECT" PROGRAM) + Be 0.0000000 0 0.000000 0 0.000000 0 0 0 0 0.6261 + O 1.3039522 1 0.000000 0 0.000000 0 1 0 0 -0.6261 + + 1SCF GRADIENTS PRECISE SYMMETRY MINDO/3 + BF3 HEAT OF FORMATION (MINDO/3) = -270.161, I.P.=12.35 + (H.O.F. TAKEN FROM "CORRECT" PROGRAM) + B 0.0000000 0 0.000000 0 0.000000 0 0 0 0 1.3345 + XX 1.3023343 1 0.000000 0 0.000000 0 1 0 0 + XX 1.0000000 0 120.000000 0 0.000000 0 2 1 0 + F 1.3023343 0 90.000000 0 180.000000 0 1 2 3 -0.4448 + F 1.3023343 0 90.000000 0 60.000000 0 1 2 3 -0.4448 + F 1.3023343 0 90.000000 0 -60.000000 0 1 2 3 -0.4448 + + 2 1 4 5 6 + + 1SCF GRADIENTS PRECISE SYMMETRY + BF3 HEAT OF FORMATION (MNDO) = -260.976, I.P.=16.22 + (H.O.F. TAKEN FROM "CORRECT" PROGRAM) + B 0.0000000 0 0.000000 0 0.000000 0 0 0 0 0.5270 + XX 1.3160242 1 0.000000 0 0.000000 0 1 0 0 + XX 1.0000000 0 120.000000 0 0.000000 0 2 1 0 + F 1.3160242 0 90.000000 0 180.000000 0 1 2 3 -0.1757 + F 1.3160242 0 90.000000 0 60.000000 0 1 2 3 -0.1757 + F 1.3160242 0 90.000000 0 -60.000000 0 1 2 3 -0.1757 + + 2 1 4 5 6 + + AM1 1SCF GRADIENTS PRECISE SYMMETRY + BF3 HEAT OF FORMATION (AM1) = -272.147, I.P.=14.94 + (H.O.F. TAKEN FROM "CORRECT" PROGRAM) + B 0.0000000 0 0.000000 0 0.000000 0 0 0 0 0.4411 + XX 1.3063979 1 0.000000 0 0.000000 0 1 0 0 + XX 1.0000000 0 120.000000 0 0.000000 0 2 1 0 + F 1.3063979 0 90.000000 0 180.000000 0 1 2 3 -0.1470 + F 1.3063979 0 90.000000 0 60.000000 0 1 2 3 -0.1470 + F 1.3063979 0 90.000000 0 -60.000000 0 1 2 3 -0.1470 + + 2 1 4 5 6 + + 1SCF MINDO GRADIENTS PRECISE SYMMETRY + METHANE HEAT OF FORMATION (MINDO/3) = -6.278, I.P.=13.30 + TAKEN FROM "CORRECT" PROGRAM + H 0.0000000 0 0.000000 0 0.000000 0 0 0 0 -0.0096 + C 1.1019593 1 0.000000 0 0.000000 0 1 0 0 0.0386 + H 1.1019593 0 109.471221 0 0.000000 0 2 1 0 -0.0096 + H 1.1019593 0 109.471221 0 -120.000000 0 2 1 3 -0.0096 + H 1.1019593 0 109.471221 0 120.000000 0 2 1 3 -0.0096 + + 2 1 3 4 5 + + 1SCF GRADIENTS PRECISE SYMMETRY + METHANE HEAT OF FORMATION (MNDO) = -11.947, I.P.=13.87 + (DEWAR, M.J.S., THIEL, W., J.AM.CHEM.SOC. 99, 4907 1977.) + H 0.0000000 0 0.000000 0 0.000000 0 0 0 0 -0.0176 + C 1.1042316 1 0.000000 0 0.000000 0 1 0 0 0.0704 + H 1.1042316 0 109.471221 0 0.000000 0 2 1 0 -0.0176 + H 1.1042316 0 109.471221 0 -120.000000 0 2 1 3 -0.0176 + H 1.1042316 0 109.471221 0 120.000000 0 2 1 3 -0.0176 + + 2 1 3 4 5 + + 1SCF GRADIENTS AM1 SYMMETRY + METHANE HEAT OF FORMATION (AM1) = -8.777, I.P.= 13.31 + (DEWAR, M.J.S., ET.AL. J.AM.CHEM.SOC., 107 3902 1985) + H 0.0000000 0 0.000000 0 0.000000 0 0 0 0 0.0665 + C 1.1116115 1 0.000000 0 0.000000 0 1 0 0 -0.2659 + H 1.1116115 0 109.471221 0 0.000000 0 2 1 0 0.0665 + H 1.1116115 0 109.471221 0 -120.000000 0 2 1 3 0.0665 + H 1.1116115 0 109.471221 0 120.000000 0 2 1 3 0.0665 + + 2 1 3 4 5 + + PM3 PRECISE SYMMETRY 1SCF GRADIENTS + METHANE HEAT OF FORMATION (PM3) = -13.015, I.P.=13.64 + (TAKEN FROM "CORRECT" PROGRAM [MOPAC 4.20]) + H 0.0000000 0 0.000000 0 0.000000 0 0 0 0 0.0276 + C 1.0870010 1 0.000000 0 0.000000 0 1 0 0 -0.1104 + H 1.0870010 0 109.471221 0 0.000000 0 2 1 0 0.0276 + H 1.0870010 0 109.471221 0 -120.000000 0 2 1 3 0.0276 + H 1.0870010 0 109.471221 0 120.000000 0 2 1 3 0.0276 + + 2 1 3 4 5 + + 1SCF GRADIENTS SYMMETRY PRECISE MINDO/3 + AMMONIA HEAT OF FORMATION (MINDO/3) = -9.135, I.P.=10.07 + (H.O.F. TAKEN FROM "CORRECT" PROGRAM) + N 0.0000000 0 0.000000 0 0.000000 0 0 0 0 -0.1669 + XX 1.0312340 1 0.000000 0 0.000000 0 1 0 0 + XX 1.0000000 0 120.000000 0 0.000000 0 2 1 0 + H 1.0312340 0 114.343228 1 180.000000 0 1 2 3 0.0556 + H 1.0312340 0 114.343228 0 60.000000 0 1 2 3 0.0556 + H 1.0312340 0 114.343228 0 -60.000000 0 1 2 3 0.0556 + + 2 1 4 5 6 + 4 2 5 6 + + 1SCF GRADIENTS SYMMETRY PRECISE + AMMONIA HEAT OF FORMATION (MNDO) = -6.371, I.P.=11.19 + (H.O.F. TAKEN FROM "CORRECT" PROGRAM) + N 0.0000000 0 0.000000 0 0.000000 0 0 0 0 -0.2268 + XX 1.0073111 1 0.000000 0 0.000000 0 1 0 0 + XX 1.0000000 0 120.000000 0 0.000000 0 2 1 0 + H 1.0073111 0 113.414743 1 180.000000 0 1 2 3 0.0756 + H 1.0073111 0 113.414743 0 60.000000 0 1 2 3 0.0756 + H 1.0073111 0 113.414743 0 -60.000000 0 1 2 3 0.0756 + + 2 1 4 5 6 + 4 2 5 6 + + 1SCF GRADIENTS AM1 SYMMETRY PRECISE + AMMONIA HEAT OF FORMATION (AM1) = -7.283, I.P.=10.42 + (DEWAR, M.J.S., ET.AL. J.AM.CHEM.SOC., 107 3902 1985) + N 0.0000000 0 0.000000 0 0.000000 0 0 0 0 -0.3957 + XX 0.9978448 1 0.000000 0 0.000000 0 1 0 0 + XX 1.0000000 0 120.000000 0 0.000000 0 2 1 0 + H 0.9978448 0 109.855124 1 180.000000 0 1 2 3 0.1319 + H 0.9978448 0 109.855124 0 60.000000 0 1 2 3 0.1319 + H 0.9978448 0 109.855124 0 -60.000000 0 1 2 3 0.1319 + + 2 1 4 5 6 + 4 2 5 6 + + 1SCF GRADIENTS PM3 SYMMETRY PRECISE + AMMONIA HEAT OF FORMATION (PM3) = -3.066, I.P.=9.6956 + (H.O.F. TAKEN FROM "CORRECT" PROGRAM [MOPAC 4.20]) + N 0.0000000 0 0.000000 0 0.000000 0 0 0 0 0.0065 + XX 0.9994640 1 0.000000 0 0.000000 0 1 0 0 + XX 1.0000000 0 120.000000 0 0.000000 0 2 1 0 + H 0.9994640 0 110.865210 1 180.000000 0 1 2 3 -0.0022 + H 0.9994640 0 110.865210 0 60.000000 0 1 2 3 -0.0022 + H 0.9994640 0 110.865210 0 -60.000000 0 1 2 3 -0.0022 + + 2 1 4 5 6 + 4 2 5 6 + + GRADIENTS SYMMETRY PRECISE 1SCF MINDO3 + CO2 HEAT OF FORMATION (MINDO/3) = -95.733, I.P.=12.74 + TAKEN FROM "CORRECT" PROGRAM + O 0.0000000 0 0.000000 0 0.000000 0 0 0 0 -0.4758 + C 1.1798152 1 0.000000 0 0.000000 0 1 0 0 0.9517 + O 1.1798152 0 180.000000 0 180.000000 0 2 1 0 -0.4758 + + 2 1 3 + + 1SCF GRADIENTS SYMMETRY PRECISE + CARBON DIOXIDE HEAT OF FORMATION (MNDO)= -75.079, I.P.=12.79 + (DEWAR, M.J.S., THIEL, W., J.AM.CHEM.SOC. 99, 4907 1977.) + O 0.0000000 0 0.000000 0 0.000000 0 0 0 0 -0.2240 + C 1.1862049 1 0.000000 0 0.000000 0 1 0 0 0.4480 + O 1.1862049 0 180.000000 0 0.000000 0 2 1 0 -0.2240 + + 2 1 3 + + 1SCF GRADIENTS AM1 SYMMETRY PRECISE + CARBON DIOXIDE HEAT OF FORMATION (AM1) = -79.829, I.P.=13.21 + (DEWAR, M.J.S., ET.AL. J.AM.CHEM.SOC., 107 3902 1985) + O 0.0000000 0 0.000000 0 0.000000 0 0 0 0 -0.2057 + C 1.1893594 1 0.000000 0 0.000000 0 1 0 0 0.4114 + O 1.1893594 0 180.000000 0 0.000000 0 2 1 0 -0.2057 + + 2 1 3 + + 1SCF GRADIENTS PM3 SYMMETRY PRECISE + CARBON DIOXIDE HEAT OF FORMATION (PM3) = -85.039, I.P.=12.735 + TAKEN FROM 'CORRECT' PROGRAM [MOPAC 4.20]) + O 0.0000000 0 0.000000 0 0.000000 0 0 0 0 -0.2588 + C 1.1806109 1 0.000000 0 0.000000 0 1 0 0 0.5177 + O 1.1806109 0 180.000000 0 180.000000 0 2 1 0 -0.2588 + + 2 1 3 + + GRADIENTS SYMMETRY MINDO/3 1SCF + CF4 HEAT OF FORMATION (MINDO/3) = -223.856, I.P.=13.49 + (H.O.F. TAKEN FROM "CORRECT" PROGRAM) + F 0.0000000 0 0.000000 0 0.000000 0 0 0 0 -0.4330 + C 1.3032006 1 0.000000 0 0.000000 0 1 0 0 1.7320 + F 1.3032006 0 109.471000 0 0.000000 0 2 1 0 -0.4330 + F 1.3032006 0 109.471000 0 -120.000000 0 2 1 3 -0.4330 + F 1.3032006 0 109.471000 0 120.000000 0 2 1 3 -0.4330 + + 2 1 3 4 5 + + 1SCF GRADIENTS SYMMETRY + CF4 HEAT OF FORMATION (MNDO) = -214.177, I.P.=16.81 + (H.O.F. TAKEN FROM "CORRECT" PROGRAM) + F 0.0000000 0 0.000000 0 0.000000 0 0 0 0 -0.2039 + C 1.3469465 1 0.000000 0 0.000000 0 1 0 0 0.8157 + F 1.3469465 0 109.471000 0 0.000000 0 2 1 0 -0.2039 + F 1.3469465 0 109.471000 0 -120.000000 0 2 1 3 -0.2039 + F 1.3469465 0 109.471000 0 120.000000 0 2 1 3 -0.2039 + + 2 1 3 4 5 + + 1SCF GRADIENTS SYMMETRY AM1 + CF4 HEAT OF FORMATION (AM1) = -225.709, I.P. = 15.32 + (H.O.F. TAKEN FROM "CORRECT" PROGRAM) + F 0.0000000 0 0.000000 0 0.000000 0 0 0 0 -0.1442 + C 1.3575716 1 0.000000 0 0.000000 0 1 0 0 0.5767 + F 1.3575716 0 109.471000 0 0.000000 0 2 1 0 -0.1442 + F 1.3575716 0 109.471000 0 -120.000000 0 2 1 3 -0.1442 + F 1.3575716 0 109.471000 0 120.000000 0 2 1 3 -0.1442 + + 2 1 3 4 5 + + 1SCF GRADIENTS PM3 SYMMETRY + CF4 HEAT OF FORMATION (PM3) = -225.091, I.P.=16.79 + (H.O.F. TAKEN FROM "CORRECT" PROGRAM) + F 0.0000000 0 0.000000 0 0.000000 0 0 0 0 -0.1148 + C 1.3367553 1 0.000000 0 0.000000 0 1 0 0 0.4592 + F 1.3367553 0 109.471000 0 0.000000 0 2 1 0 -0.1148 + F 1.3367553 0 109.471000 0 -120.000000 0 2 1 3 -0.1148 + F 1.3367553 0 109.471000 0 120.000000 0 2 1 3 -0.1148 + + 2 1 3 4 5 + + 1SCF GRADIENTS PM3 SYMMETRY + MgF2 HEAT OF FORMATION (PM3) = -160.680 I.P.=13.889 + (H.O.F. TAKEN FROM "CORRECT" PROGRAM [MOPAC 6.0]) + F 0.0000000 0 23.000000 0 0.000000 0 0 0 0 -0.3525 + Mg 1.7623532 1 0.000000 0 0.000000 0 1 0 0 0.7051 + F 1.7623532 0 110.177698 1 180.000000 0 2 1 0 -0.3525 + + 2 1 3 + + 1SCF GRADIENTS PRECISE + ALUMINUM FLUORIDE HEAT OF FORM'N (MNDO)= -83.560, I.P.=8.62 + (DAVIS, ET.AL. J. COMP. CHEM. 4 443, 1981.) + Al 0.0000000 0 0.000000 0 0.000000 0 0 0 0 0.4020 + F 1.5602339 1 0.000000 0 0.000000 0 1 0 0 -0.4020 + + 1SCF GRADIENTS PRECISE AM1 + ALUMINUM FLUORIDE HEAT OF FORM'N (AM1) = -77.868 I.P.=8.90 + DEWAR AND HOLDER, ORGANOMETALLICS, 9, 508-511 (1990) + Al 0.0000000 0 0.000000 0 0.000000 0 0 0 0 0.3295 + F 1.5580834 1 0.000000 0 0.000000 0 1 0 0 -0.3295 + + 1SCF GRADIENTS PM3 PRECISE + ALUMINUM FLUORIDE HEAT OF FORM'N (PM3) = -50.129 I.P.=9.29 + (TAKEN FROM MOPAC 4.20) + Al 0.0000000 0 0.000000 0 0.000000 0 0 0 0 0.2164 + F 1.6521053 1 0.000000 0 0.000000 0 1 0 0 -0.2164 + + GRADIENTS PRECISE MINDO/3 1SCF + SIH HEAT OF FORMATION (MINDO/3)= 82.879, I.P.=7.44 + FROM "CORRECT" PROGRAM + Si 0.0000000 0 0.000000 0 0.000000 0 0 0 0 0.1421 + H 1.5053410 1 0.000000 0 0.000000 0 1 0 0 -0.1421 + + 1SCF GRADIENTS PRECISE + SIH HEAT OF FORMATION (MNDO)= 90.219, I.P.=5.97 + ORGANOMETALLICS 5 375 (1986) + Si 0.0000000 0 0.000000 0 0.000000 0 0 0 0 0.4169 + H 1.3743513 1 0.000000 0 0.000000 0 1 0 0 -0.4169 + + AM1 PRECISE 1SCF GRADIENTS + SiH HEAT OF FORMATION SHOULD BE 89.818 KCAL + (TAKEN FROM "CORRECT" PROGRAM) + H 0.0000000 0 0.000000 0 0.000000 0 0 0 0 -0.2794 + Si 1.4536433 1 0.000000 0 0.000000 0 1 0 0 -0.7206 + + 1SCF GRADIENTS PM3 PRECISE + SIH HEAT OF FORMATION (PM3) = 94.571, I.P.=7.07 + (TAKEN FROM "CORRECT" PROGRAM [MOPAC 4.20]) + Si 0.0000000 0 0.000000 0 0.000000 0 0 0 0 0.2514 + H 1.5050665 1 0.000000 0 0.000000 0 1 0 0 -0.2514 + + GRADIENTS PRECISE SYMMETRY MINDO/3 1SCF + PF3 HEAT OF FORMATION (MINDO/3) = 2.522, I.P.=9.843 + (H.O.F. TAKEN FROM "CORRECT" PROGRAM) + P 0.0000000 0 0.000000 0 0.000000 0 0 0 0 -0.0964 + XX 1.4175870 1 0.000000 0 0.000000 0 1 0 0 + XX 1.0000000 0 120.000000 0 0.000000 0 2 1 0 + H 1.4175870 0 62.357890 1 180.000000 0 1 2 3 0.0321 + H 1.4175870 0 62.357890 0 60.000000 0 1 2 3 0.0321 + H 1.4175870 0 62.357890 0 -60.000000 0 1 2 3 0.0321 + + 2 1 4 5 6 + 4 2 5 6 + + GRADIENTS PRECISE SYMMETRY 1SCF + PH3 HEAT OF FORMATION (MNDO) = +3.936 I.P.=11.34 + (H.O.F. TAKEN FROM "CORRECT" PROGRAM) + P 0.0000000 0 0.000000 0 0.000000 0 0 0 0 0.2680 + XX 1.3397630 1 0.000000 0 0.000000 0 1 0 0 + XX 1.0000000 0 120.000000 0 0.000000 0 2 1 0 + H 1.3397630 0 59.171866 1 180.000000 0 1 2 3 -0.0893 + H 1.3397630 0 59.171866 0 60.000000 0 1 2 3 -0.0893 + H 1.3397630 0 59.171866 0 -60.000000 0 1 2 3 -0.0893 + + 2 1 4 5 6 + 4 2 5 6 + + AM1 GRADIENTS PRECISE SYMMETRY 1SCF + AM1 HEAT OF FORMATION (AM1) = +10.196 I.P.=10.42 + (H.O.F. TAKEN FROM "CORRECT" PROGRAM) + P 0.0000000 0 0.000000 0 0.000000 0 0 0 0 -0.0396 + XX 1.3632745 1 0.000000 0 0.000000 0 1 0 0 + XX 1.0000000 0 120.000000 0 0.000000 0 2 1 0 + H 1.3632745 0 59.450121 1 180.000000 0 1 2 3 0.0132 + H 1.3632745 0 59.450121 0 60.000000 0 1 2 3 0.0132 + H 1.3632745 0 59.450121 0 -60.000000 0 1 2 3 0.0132 + + 2 1 4 5 6 + 4 2 5 6 + + GRADIENTS PM3 PRECISE SYMMETRY 1SCF + PH3 HEAT OF FORMATION (PM3) = +0.223 I.P.=8.674 + (H.O.F. TAKEN FROM "CORRECT" PROGRAM [MOPAC 4.20]) + P 0.0000000 0 0.000000 0 0.000000 0 0 0 0 0.4898 + XX 1.3238810 1 0.000000 0 0.000000 0 1 0 0 + XX 1.0000000 0 120.000000 0 0.000000 0 2 1 0 + H 1.3238810 0 59.922627 1 180.000000 0 1 2 3 -0.1633 + H 1.3238810 0 59.922627 0 60.000000 0 1 2 3 -0.1633 + H 1.3238810 0 59.922627 0 -60.000000 0 1 2 3 -0.1633 + + 2 1 4 5 6 + 4 2 5 6 + + GRADIENTS 1SCF MINDO SYMMETRY + H2S HEAT OF FORMATION (MINDO/3) = -2.584 + (H.O.F. TAKEN FROM "CORRECT" PROGRAM) + H 0.0000000 0 0.000000 0 0.000000 0 0 0 0 0.1383 + S 1.3369590 1 0.000000 0 0.000000 0 1 0 0 -0.2767 + H 1.3369590 0 99.619050 1 0.000000 0 2 1 0 0.1383 + + 2 1 3 + + GRADIENTS SYMMETRY 1SCF + H2S HEAT OF FORMATION (MNDO) = 3.831 + (H.O.F. TAKEN FROM "CORRECT" PROGRAM) + H 0.0000000 0 0.000000 0 0.000000 0 0 0 0 -0.0338 + S 1.2992680 1 0.000000 0 0.000000 0 1 0 0 0.0676 + H 1.2992680 0 98.034913 1 0.000000 0 2 1 0 -0.0338 + + 2 1 3 + + 1SCF GRADIENTS SYMMETRY AM1 + H2S HEAT OF FORMATION (AM1) = 1.206 + (H.O.F. TAKEN FROM "CORRECT" PROGRAM) + H 0.0000000 0 0.000000 0 0.000000 0 0 0 0 0.0483 + S 1.3225899 1 0.000000 0 0.000000 0 1 0 0 -0.0967 + H 1.3225899 0 95.503378 1 0.000000 0 2 1 0 0.0483 + + 2 1 3 + + 1SCF GRADIENTS PM3 SYMMETRY + H2S HEAT OF FORMATION (PM3) = -0.913 I.P.=9.628 + (H.O.F. TAKEN FROM "CORRECT" PROGRAM [MOPAC 4.20]) + H 0.0000000 0 0.000000 0 0.000000 0 0 0 0 -0.0161 + S 1.2903390 1 0.000000 0 0.000000 0 1 0 0 0.0323 + H 1.2903390 0 93.513427 1 0.000000 0 2 1 0 -0.0161 + + 2 1 3 + + 1SCF MINDO/3 GRADIENTS PRECISE + HCl HEAT OF FORMATION (MINDO/3)=-21.057, I.P.=12.11 + (H.O.F. TAKEN FROM "CORRECT" PROGRAM) + H 0.0000000 0 0.000000 0 0.000000 0 0 0 0 0.2248 + Cl 1.2298671 1 0.000000 0 0.000000 0 1 0 0 -0.2248 + + 1SCF GRADIENTS PRECISE + HCl HEAT OF FORMATION (MNDO)=-15.259, I.P.=13.00 + (H.O.F. TAKEN FROM "CORRECT" PROGRAM) + H 0.0000000 0 0.000000 0 0.000000 0 0 0 0 0.1829 + Cl 1.3481939 1 0.000000 0 0.000000 0 1 0 0 -0.1829 + + 1SCF GRADIENTS AM1 PRECISE + HCl HEAT OF FORMATION (AM1)= -24.608, I.P.= 12.33 + (H.O.F. TAKEN FROM "CORRECT" PROGRAM) + H 0.0000000 0 0.000000 0 0.000000 0 0 0 0 0.1681 + Cl 1.2835617 1 0.000000 0 0.000000 0 1 0 0 -0.1681 + + 1SCF GRADIENTS PM3 PRECISE + HCl HEAT OF FORMATION (PM3) = -20.465, I.P.=11.06 + (H.O.F. TAKEN FROM "CORRECT" PROGRAM [MOPAC 4.20]) + H 0.0000000 0 0.000000 0 0.000000 0 0 0 0 0.0970 + Cl 1.2675466 1 0.000000 0 0.000000 0 1 0 0 -0.0970 + + 1SCF MNDO GRADIENTS PRECISE + Dimethylzinc HEAT OF FORMATION (MNDO) = 19.876, I.P.=10.542 + + Zn 0.0000000 0 0.000000 0 0.000000 0 0 0 0 0.3698 + C 1.8839020 1 0.000000 0 0.000000 0 1 0 0 -0.1531 + C 1.8839020 1 180.000000 1 0.000000 0 1 2 0 -0.1531 + H 1.1105540 1 111.319038 1 0.000000 1 2 1 3 -0.0106 + H 1.1105540 1 111.319038 1 120.000000 1 3 1 4 -0.0106 + H 1.1105540 1 111.319038 1 120.000000 1 2 1 4 -0.0106 + H 1.1105540 1 111.319038 1 -120.000000 1 2 1 4 -0.0106 + H 1.1105540 1 111.319038 1 -120.000000 1 3 1 4 -0.0106 + H 1.1105540 1 111.319038 1 0.000000 1 3 1 4 -0.0106 + + SYMMETRY 1SCF AM1 GRADIENTS PRECISE + Dimethylzinc HEAT OF FORMATION (AM1) = 19.842, I.P.=9.738 + + Zn 0.0000000 0 12.000000 0 0.000000 0 0 0 0 0.5041 + C 1.8991284 1 0.000000 0 0.000000 0 1 0 0 -0.5090 + C 1.8991284 0 180.000000 0 0.000000 0 1 2 0 -0.5090 + H 1.1144983 1 109.222291 1 0.000000 0 2 1 3 0.0857 + H 1.1144983 0 109.222291 0 120.000000 0 3 1 4 0.0857 + H 1.1144983 0 109.222291 0 120.000000 0 2 1 4 0.0857 + H 1.1144983 0 109.222291 0 -120.000000 0 2 1 4 0.0857 + H 1.1144983 0 109.222291 0 -120.000000 0 3 1 4 0.0857 + H 1.1144983 0 109.222291 0 120.000000 0 3 1 8 0.0857 + + 2 1 3 + 4 1 5 6 7 8 9 + 4 2 5 6 7 8 9 + + PM3 1SCF GRADIENTS SYMMETRY + Zn(Me)2 HEAT OF FORMATION (PM3) = 8.208 I.P.=10.282 + (H.O.F. TAKEN FROM "CORRECT" PROGRAM [MOPAC 6.0]) + Zn 0.0000000 0 12.000000 0 0.000000 0 0 0 0 0.2462 + C 1.9374110 1 0.000000 0 0.000000 0 1 0 0 -0.3101 + C 1.9374110 0 180.000000 0 180.000000 0 1 2 0 -0.3101 + H 1.0952406 1 109.381903 1 -169.819541 1 2 1 3 0.0623 + H 1.0952371 1 109.382653 1 -69.910708 1 3 1 4 0.0623 + H 1.0952339 1 109.382574 1 120.001583 1 2 1 4 0.0623 + H 1.0952386 1 109.378431 1 -119.997715 1 2 1 4 0.0623 + H 1.0952380 1 109.379670 1 170.090429 1 3 1 4 0.0623 + H 1.0952414 1 109.380883 1 -119.997445 1 3 1 8 0.0623 + + 2 1 3 + + 1SCF GRADIENTS PM3 SYMMETRY + GaCl3 HEAT OF FORMATION (PM3) = -79.665 I.P.=11.918 + (H.O.F. TAKEN FROM "CORRECT" PROGRAM [MOPAC 6.0]) + Cl 0.0000000 0 27.000000 0 0.000000 0 0 0 0 -0.3498 + Ga 1.8938618 1 0.000000 0 0.000000 0 1 0 0 1.0494 + Cl 1.8938618 0 119.999625 1 0.000000 0 2 1 0 -0.3498 + Cl 1.8938618 0 119.999625 0 -179.999724 1 2 1 3 -0.3498 + + 2 1 3 4 + 3 2 4 + + 1SCF GRADIENTS PRECISE + GERMANIUM FLUORIDE HEAT OF FORM'N (MNDO)=-16.389, I.P.=6.00 + + Ge 0.0000000 0 0.000000 0 0.000000 0 0 0 0 0.5274 + F 1.7038791 1 0.000000 0 0.000000 0 1 0 0 -0.5274 + + 1SCF AM1 GRADIENTS PRECISE + GERMANIUM FLUORIDE HEAT OF FORM'N (AM1)= -19.735, I.P.=7.196 + + Ge 0.0000000 0 0.000000 0 0.000000 0 0 0 0 0.4169 + F 1.6567951 1 0.000000 0 0.000000 0 1 0 0 -0.4169 + + 1SCF PM3 GRADIENTS PRECISE + GERMANIUM FLUORIDE HEAT OF FORM'N (PM3)= -3.332, I.P.=10.856 + + Ge 0.0000000 0 0.000000 0 0.000000 0 0 0 0 0.2057 + F 1.7110624 1 0.000000 0 0.000000 0 1 0 0 -0.2057 + + 1SCF GRADIENTS PM3 SYMMETRY + AsH3 HEAT OF FORMATION (PM3) = 12.682 I.P.=9.909 + (H.O.F. TAKEN FROM "CORRECT" PROGRAM [MOPAC 6.00]) + H 0.0000000 0 12.000000 0 0.000000 0 0 0 0 -0.1230 + As 1.5202769 1 0.000000 0 0.000000 0 1 0 0 0.3691 + H 1.5202769 0 94.228408 1 0.000000 0 2 1 0 -0.1230 + H 1.5202769 0 94.228408 0 94.565278 1 2 1 3 -0.1230 + + 2 1 3 4 + 3 2 4 + + 1SCF GRADIENTS PM3 SYMMETRY + SeCl2 HEAT OF FORMATION (PM3) = -38.011 I.P.=9.548 + (H.O.F. TAKEN FROM "CORRECT" PROGRAM [MOPAC 6.00]) + Cl 0.0000000 0 12.000000 0 0.000000 0 0 0 0 -0.0491 + Se 2.1637888 1 0.000000 0 0.000000 0 1 0 0 0.0982 + Cl 2.1637888 0 99.674382 1 0.000000 0 2 1 0 -0.0491 + + 2 1 3 + + 1SCF GRADIENTS PRECISE + HBr HEAT OF FORMATION (MNDO)=3.642, I.P. = 12.10 + (H.O.F. TAKEN FROM "CORRECT" PROGRAM) + H 0.0000000 0 0.000000 0 0.000000 0 0 0 0 0.1082 + Br 1.4396202 1 0.000000 0 0.000000 0 1 0 0 -0.1082 + + 1SCF GRADIENTS AM1 PRECISE + HBr HEAT OF FORMATION (AM1)= -10.502, I.P.=11.46 + (H.O.F. TAKEN FROM "CORRECT" PROGRAM) + H 0.0000000 0 0.000000 0 0.000000 0 0 0 0 0.0871 + Br 1.4210939 1 0.000000 0 0.000000 0 1 0 0 -0.0871 + + 1SCF GRADIENTS PM3 PRECISE + HBr HEAT OF FORMATION (PM3) = 5.312 I.P.=12.13 + (H.O.F. TAKEN FROM "CORRECT" PROGRAM [MOPAC 4.20]) + H 0.0000000 0 0.000000 0 0.000000 0 0 0 0 0.1235 + Br 1.4707126 1 0.000000 0 0.000000 0 1 0 0 -0.1235 + + 1SCF GRADIENTS PM3 SYMMETRY + CdCl2 HEAT OF FORMATION (PM3) =-48.586 I.P.=11.297 + (H.O.F. TAKEN FROM "CORRECT" PROGRAM [MOPAC 6.00]) + Cl 0.0000000 0 12.000000 0 0.000000 0 0 0 0 -0.6788 + Cd 2.2252540 1 0.000000 0 0.000000 0 1 0 0 1.3576 + Cl 2.2252540 0 179.999507 1 0.000000 0 2 1 0 -0.6788 + + 2 1 3 + + 1SCF GRADIENTS PM3 SYMMETRY + InCl3 HEAT OF FORMATION (PM3) = -72.782 I.P.=10.836 + (H.O.F. TAKEN FROM "CORRECT" PROGRAM [MOPAC 6.00]) + Cl 0.0000000 0 27.000000 0 0.000000 0 0 0 0 -0.0100 + In 2.2812226 1 0.000000 0 0.000000 0 1 0 0 0.0301 + Cl 2.2812226 0 120.000568 1 0.000000 0 2 1 0 -0.0100 + Cl 2.2812226 0 120.000568 0 179.999620 1 2 1 3 -0.0100 + + 2 1 3 4 + 3 2 4 + + 1SCF GRADIENTS PRECISE + SNF HEAT OF FORMATION (MNDO)= -20.423, I.P.= 7.06 + (H.O.F. TAKEN FROM "CORRECT" PROGRAM) + Sn 0.0000000 0 0.000000 0 0.000000 0 0 0 0 0.4676 + F 1.8630613 1 0.000000 0 0.000000 0 1 0 0 -0.4676 + + 1SCF PM3 GRADIENTS PRECISE + SNF HEAT OF FORMATION (PM3)= -17.474, I.P.= 7.28 + (H.O.F. TAKEN FROM "CORRECT" PROGRAM) + Sn 0.0000000 0 0.000000 0 0.000000 0 0 0 0 0.3758 + F 1.9277109 1 0.000000 0 0.000000 0 1 0 0 -0.3758 + + 1SCF GRADIENTS PM3 SYMMETRY + SbCl3 HEAT OF FORMATION (PM3) = -72.438 I.P.=11.006 + (H.O.F. TAKEN FROM "CORRECT" PROGRAM [MOPAC 6.00]) + Cl 0.0000000 0 27.000000 0 0.000000 0 0 0 0 -0.2999 + Sb 2.3202383 1 0.000000 0 0.000000 0 1 0 0 0.8998 + Cl 2.3202383 0 97.025723 1 0.000000 0 2 1 0 -0.2999 + Cl 2.3202383 0 97.025723 0 -98.004356 1 2 1 3 -0.2999 + + 2 1 3 4 + 3 2 4 + + 1SCF GRADIENTS PM3 SYMMETRY + TeH2 HEAT OF FORMATION (PM3) = 23.766 I.P.=8.804 + (H.O.F. TAKEN FROM "CORRECT" PROGRAM [MOPAC 6.00]) + H 0.0000000 0 15.000000 0 0.000000 0 0 0 0 -0.0634 + Te 1.6752840 1 0.000000 0 0.000000 0 1 0 0 0.1268 + H 1.6752840 0 88.308549 1 180.000000 0 2 1 0 -0.0634 + + 2 1 3 + + 1SCF GRADIENTS PRECISE + ICL HEAT OF FORMATION (MNDO)= -6.700, I.P.=11.58 + (H.O.F. TAKEN FROM "CORRECT" PROGRAM) + I 0.0000000 0 0.000000 0 0.000000 0 0 0 0 0.2147 + Cl 2.2623801 1 0.000000 0 0.000000 0 1 0 0 -0.2147 + + AM1 PRECISE GRADIENTS 1SCF + ICL HEAT OF FORMATION (AM1) = -4.600, I.P.=11.08 + (H.O.F. TAKEN FROM "CORRECT" PROGRAM [MOPAC 6.00]) + I 0.0000000 0 0.000000 0 0.000000 0 0 0 0 0.1738 + Cl 2.2184513 1 0.000000 0 0.000000 0 1 0 0 -0.1738 + + PM3 PRECISE 1SCF GRADIENTS + ICL HEAT OF FORMATION (PM3) = 10.779, I.P.=9.74 + (H.O.F. TAKEN FROM "CORRECT" PROGRAM [MOPAC 5.00]) + I 0.0000000 0 0.000000 0 0.000000 0 0 0 0 0.0116 + Cl 2.1916378 1 0.000000 0 0.000000 0 1 0 0 -0.0116 + + 1SCF GRADIENTS + HgCl2 HEAT OF FORMATION (MND0)= -36.932 I.P.=12.599 + (H.O.F. TAKEN FROM "CORRECT" PROGRAM [MOPAC 6.00]) + Cl 0.0000000 0 12.000000 0 0.000000 0 0 0 0 -0.3154 + Hg 2.2674477 1 0.000000 0 0.000000 0 1 0 0 0.6307 + Cl 2.2674477 1 179.998898 1 180.000000 0 2 1 0 -0.3154 + + 1SCF GRADIENTS AM1 + HgCl2 HEAT OF FORMATION (AM1)= -44.833 I.P.=11.929 + (H.O.F. TAKEN FROM "CORRECT" PROGRAM [MOPAC 6.00]) + Cl 0.0000000 0 12.000000 0 0.000000 0 0 0 0 -0.3226 + Hg 2.2388527 1 0.000000 0 0.000000 0 1 0 0 0.6452 + Cl 2.2388527 1 179.997918 1 180.000000 0 2 1 0 -0.3226 + + 1SCF GRADIENTS PM3 + HgCl2 HEAT OF FORMATION (PM3) = -32.655 I.P.=10.775 + (H.O.F. TAKEN FROM "CORRECT" PROGRAM [MOPAC 6.00]) + Cl 0.0000000 0 12.000000 0 0.000000 0 0 0 0 -0.3439 + Hg 2.2446750 1 0.000000 0 0.000000 0 1 0 0 0.6878 + Cl 2.2446761 1 179.990824 1 0.000000 0 2 1 0 -0.3439 + + PRECISE 1SCF GRADIENTS + PBF HEAT OF FORMATION (MNDO)= -22.575, I.P.= 7.45 + (H.O.F. TAKEN FROM "CORRECT" PROGRAM) + Pb 0.0000000 0 0.000000 0 0.000000 0 0 0 0 0.4818 + F 1.9952996 1 0.000000 0 0.000000 0 1 0 0 -0.4818 + + PRECISE PM3 1SCF GRADIENTS + PBF HEAT OF FORMATION (PM3)= -20.958, I.P.= 7.36 + (H.O.F. TAKEN FROM "CORRECT" PROGRAM) + Pb 0.0000000 0 0.000000 0 0.000000 0 0 0 0 0.3959 + F 2.0276037 1 0.000000 0 0.000000 0 1 0 0 -0.3959 + + 1SCF GRADIENTS PM3 SYMMETRY + BiCl3 HEAT OF FORMATION (PM3) =-42.615 I.P.=10.551 + (H.O.F. TAKEN FROM "CORRECT" PROGRAM [MOPAC 6.00]) + Cl 0.0000000 0 12.000000 0 0.000000 0 0 0 0 -0.3177 + Bi 2.4194239 1 0.000000 0 0.000000 0 1 0 0 0.9530 + Cl 2.4194239 0 99.935484 1 0.000000 0 2 1 0 -0.3177 + Cl 2.4194239 0 99.935484 0 -102.035208 1 2 1 3 -0.3177 + + 2 1 3 4 + 3 2 4 diff -cdN ../src.old//esp.f.orig ./esp.f.orig *** ../src.old//esp.f.orig Tue Jan 26 01:11:52 1993 --- ./esp.f.orig *************** *** 1,1912 **** - SUBROUTINE ESP - IMPLICIT DOUBLE PRECISION (A-H,O-Z) - INCLUDE 'SIZES' - C*********************************************************************** - C - C THIS IS A DRIVER ROUTINE FOR ELECTROSTATIC POTENTIAL GENERATION - C WRITTEN BY K.M.MERZ FEB. 1989 AT UCSF - C - C*********************************************************************** - COMMON /KEYWRD/ KEYWRD - CHARACTER*241 KEYWRD - C - C SET STANDARD PARAMETERS FOR THE SURFACE GENERATION - C - IF(INDEX(KEYWRD,'SCALE=') .NE. 0)THEN - SCALE = READA(KEYWRD,INDEX(KEYWRD,'SCALE=')) - ELSE - SCALE = 1.4D0 - ENDIF - C - IF(INDEX(KEYWRD,'DEN=') .NE. 0)THEN - DEN = READA(KEYWRD,INDEX(KEYWRD,'DEN=')) - ELSE - DEN = 1.0D0 - ENDIF - C - IF(INDEX(KEYWRD,'SCINCR=') .NE. 0)THEN - SCINCR = READA(KEYWRD,INDEX(KEYWRD,'SCINCR=')) - ELSE - SCINCR = 0.20D0 - ENDIF - C - IF(INDEX(KEYWRD,'NSURF=') .NE. 0)THEN - N = READA(KEYWRD,INDEX(KEYWRD,'NSURF=')) - ELSE - N = 4 - ENDIF - C - TIME1=SECOND() - C - C NOW CALCULATE THE SURFACE POINTS - C - IF(INDEX(KEYWRD,'WILLIAMS') .NE. 0) THEN - CALL PDGRID - ELSE - DO 10 I = 1,N - CALL SURFAC(SCALE,DEN,I) - SCALE = SCALE + SCINCR - 10 CONTINUE - ENDIF - C - C NEXT CALCULATE THE ESP AT THE POINTS CALCULATED BY SURFAC - C - CALL POTCAL - C - C END OF CALCULATION - C - TIME1=SECOND()-TIME1 - WRITE(6,20) 'TIME TO CALCULATE ESP:',TIME1,' SECONDS' - 20 FORMAT(/9X,A,F8.2,A) - RETURN - END - SUBROUTINE PDGRID - C - C ROUTINE TO CALCULATE WILLIAMS SURFACE - C - IMPLICIT DOUBLE PRECISION (A-H,O-Z) - INCLUDE 'SIZES' - DIMENSION IZ(100),XYZ(3,100),VDERW(53),DIST(100) - DIMENSION XMIN(3),XMAX(3),COORD(3,NUMATM) - COMMON /GEOM/ GEO(3,NUMATM) - COMMON /GEOKST/ NATOMS,LABELS(NUMATM), NABC(3*NUMATM) - C - COMMON /ABC/ CO(3,NUMATM),IAN(NUMATM),NATOM - COMMON /WORK1/ POTPT(3,MESP), WORK1D(4*MESP) - COMMON /POTESP/ XC,YC,ZC,ESPNUC,ESPELE,NESP - C - DATA VDERW/53*0.0D0/ - VDERW(1)=2.4D0 - VDERW(5)=3.0D0 - VDERW(6)=2.9D0 - VDERW(7)=2.7D0 - VDERW(8)=2.6D0 - VDERW(9)=2.55D0 - VDERW(15)=3.1D0 - VDERW(16)=3.05D0 - VDERW(17)=3.0D0 - VDERW(35)=3.15D0 - VDERW(53)=3.35D0 - SHELL=1.2D0 - NESP=0 - GRID=0.8D0 - CLOSER=0.D0 - C CHECK IF VDERW IS DEFINED FOR ALL ATOMS - C - C CONVERT INTERNAL TO CARTESIAN COORDINATES - C - CALL GMETRY(GEO,COORD) - C - C STRIP COORDINATES AND ATOM LABEL FOR DUMMIES (I.E. 99) - C - ICNTR = 0 - DO 20 I=1,NATOMS - DO 10 J=1,3 - 10 CO(J,I) = COORD(J,I) - IF(LABELS(I) .EQ. 99) GOTO 20 - ICNTR = ICNTR + 1 - IAN(ICNTR) = LABELS(I) - 20 CONTINUE - NATOM=ICNTR - C - DO 30 I=1,NATOM - J=IAN(I) - IF (VDERW(J).EQ.0.0D0) GO TO 40 - 30 CONTINUE - GO TO 50 - 40 CONTINUE - WRITE(6,*) 'VAN DER WAALS'' RADIUS NOT DEFINED FOR ATOM',I - WRITE(6,*) 'IN WILLIAMS SURFACE ROUTINE PDGRID!' - STOP - C NOW CREATE LIMITS FOR A BOX - 50 DO 100 IX = 1,3 - XMIN(IX)= 100000.0D0 - XMAX(IX)=-100000.0D0 - DO 90 IA = 1,NATOM - IF (CO(IX,IA)-XMIN(IX))60,70,70 - 60 XMIN(IX)=CO(IX,IA) - 70 IF (CO(IX,IA)-XMAX(IX))90,90,80 - 80 XMAX(IX)=CO(IX,IA) - 90 CONTINUE - 100 CONTINUE - C ADD (OR SUBTRACT) THE MAXIMUM VDERW PLUS SHELL - VDMAX=0.0D0 - DO 110 I=1,53 - IF (VDERW(I).GT.VDMAX) VDMAX=VDERW(I) - 110 CONTINUE - DO 120 I=1,3 - XMIN(I)=XMIN(I)-VDMAX-SHELL - 120 XMAX(I)=XMAX(I)+VDMAX+SHELL - C STEP GRID BACK FROM ZERO TO FIND STARTING POINTS - XSTART=0.0D0 - 130 XSTART=XSTART-GRID - IF (XSTART.GT.XMIN(1)) GO TO 130 - YSTART=0.0D0 - 140 YSTART=YSTART-GRID - IF (YSTART.GT.XMIN(2)) GO TO 140 - ZSTART=0.0D0 - 150 ZSTART=ZSTART-GRID - IF (ZSTART.GT.XMIN(3)) GO TO 150 - NPNT=0 - ZGRID=ZSTART - 160 YGRID=YSTART - 170 XGRID=XSTART - 180 DO 190 L=1,NATOM - JZ=IAN(L) - DIST(L)=SQRT((CO(1,L)-XGRID)**2+(CO(2,L)-YGRID)**2+ - 1 (CO(3,L)-ZGRID)**2) - C REJECT GRID POINT IF ANY ATOM IS TOO CLOSE - IF(DIST(L).LT.(VDERW(JZ)-CLOSER)) GO TO 220 - 190 CONTINUE - C BUT AT LEAST ONE ATOM MUST BE CLOSE ENOUGH - DO 200 L=1,NATOM - JZ=IAN(L) - IF(DIST(L).GT.(VDERW(JZ)+SHELL)) GO TO 200 - GO TO 210 - 200 CONTINUE - GO TO 220 - 210 NPNT=NPNT+1 - NESP=NESP+1 - POTPT(1,NESP)=XGRID - POTPT(2,NESP)=YGRID - POTPT(3,NESP)=ZGRID - 220 XGRID=XGRID+GRID - IF (XGRID.LE.XMAX(1)) GO TO 180 - YGRID=YGRID+GRID - IF (YGRID.LE.XMAX(2)) GO TO 170 - ZGRID=ZGRID+GRID - IF (ZGRID.LE.XMAX(3)) GO TO 160 - RETURN - END - C*********************************************************************** - SUBROUTINE SURFAC(SCALE,DENS,IPT) - IMPLICIT DOUBLE PRECISION (A-H,O-Z) - INCLUDE 'SIZES' - C*********************************************************************** - C - C THIS SUBROUTINE CALCULATES THE MOLECULAR SURFACE OF A MOLECULE - C GIVEN THE COORDINATES OF ITS ATOMS. VAN DER WAALS' RADII FOR - C THE ATOMS AND THE PROBE RADIUS MUST ALSO BE SPECIFIED. - C - C ON INPUT SCALE = INITIAL VAN DER WAALS' SCALE FACTOR - C DENS = DENSITY OF POINTS PER UNIT AREA - C - C THIS SUBROUTINE WAS LIFTED FROM MICHAEL CONNOLLY'S SURFACE - C PROGRAM FOR UCSF GRAPHICS SYSTEM BY U.CHANDRA SINGH AND - C P.A.KOLLMAN AND MODIFIED FOR USE IN QUEST. K.M.MERZ - C ADAPTED AND CLEANED UP THIS PROGRAM FOR USE IN AMPAC/MOPAC - C IN FEB. 1989 AT UCSF. - C - C*********************************************************************** - COMMON /GEOM/ GEO(3,NUMATM) - COMMON /GEOKST/ NATOMS,LABELS(NUMATM), - 1 NA(NUMATM),NB(NUMATM),NC(NUMATM) - COMMON /KEYWRD/ KEYWRD - C - COMMON /ABC/ CO(3,NUMATM),IAN(NUMATM),NATOM - COMMON /WORK1/ POTPT(3,MESP), PAD1(2*MESP), RAD(MESP), - 1IAS(MESP) - COMMON /POTESP/ XC,YC,ZC,ESPNUC,ESPELE,NESP - C - CHARACTER*241 KEYWRD - C - C CARTESIAN COORDINATE AND ATOM LABELS - C - DIMENSION COORD(3,NUMATM),VANDER(100) - DIMENSION CON(3,1000),ROT(3,3) - C - C NEIGHBOR ARRAYS - C - C THIS SAME DIMENSION FOR THE MAXIMUM NUMBER OF NEIGHBORS - C IS USED TO DIMENSION ARRAYS IN THE LOGICAL FUNCTION COLLID - C - DIMENSION INBR(200),CNBR(3,200),RNBR(200) - LOGICAL SNBR(200),MNBR(200) - C - C ARRAYS FOR ALL ATOMS - C - C IATOM, JATOM AND KATOM COORDINATES - C - DIMENSION CI(3), IELDAT(56), TEMP0(3) - C - C GEOMETRIC CONSTRUCTION VECTORS - C - DIMENSION CW(3,2) - C - C LOGICAL VARIABLES - C - LOGICAL SI - C - C LOGICAL FUNCTIONS - C - LOGICAL COLLID - C - C DATA FOR VANDER VALL RADII - C - CHARACTER MARKER*3, MARKSS*3, MYNAM*3, IELDAT*4, NAMATM*4 - DATA VANDER/1.20D0,1.20D0,1.37D0,1.45D0,1.45D0,1.50D0,1.50D0, - 1 1.40D0,1.35D0,1.30D0,1.57D0,1.36D0,1.24D0,1.17D0, - 2 1.80D0,1.75D0,1.70D0,17*0.0D0,2.3D0,65*0.0D0/ - DATA MARKER/'A '/,MARKSS/'SS0'/,MYNAM/'UC '/ - C - DATA IELDAT/' BQ',' H ',' HE',' LI',' BE',' B ', - 1 ' C ',' N ',' O ',' F ',' NE',' NA', - 2 ' MG',' AL',' SI',' P ',' S ',' CL', - 3 ' AR',' K ',' CA',' SC',' TI',' V ', - 4 ' CR',' MN',' FE',' CO',' NI',' CU', - 5 ' ZN',' GA',' GE',' AS',' SE',' BR', - 6 ' KR',' RB',' SR',' Y',' ZR',' NB', - 7 ' MO',' TC',' RU',' RH',' PD',' AG', - 8 ' CD',' IN',' SN',' SB',' TE',' I', - 9 ' X',' CS'/ - PI=4.D0*ATAN(1.D0) - C INSERT VAN DER WAAL RADII FOR ZINC - VANDER(30)=1.00D0 - C - C CONVERT INTERNAL TO CARTESIAN COORDINATES - C - CALL GMETRY(GEO,COORD) - C - C STRIP COORDINATES AND ATOM LABEL FOR DUMMIES (I.E. 99) - C - ICNTR = 0 - DO 20 I=1,NATOMS - DO 10 J=1,3 - 10 CO(J,I) = COORD(J,I) - IF(LABELS(I) .EQ. 99) GOTO 20 - ICNTR = ICNTR + 1 - IAN(ICNTR) = LABELS(I) - 20 CONTINUE - C - C ONLY VAN DER WAALS' TYPE SURFACE IS GENERATED - C - IOP = 1 - RW =0.0D0 - NATOM = ICNTR - DEN = DENS - DO 30 I=1,NATOM - IPOINT = IAN(I) - RAD(I) = VANDER(IPOINT)*SCALE - IF (RAD(I) .LT. 0.01D0) THEN - WRITE(6,'(T2,''VAN DER WAALS'''' RADIUS FOR ATOM '',I3, - 1 '' IS ZERO, SUPPLY A VALUE IN SUBROUTINE SURFAC)'' - 2 )') - ENDIF - IAS(I) = 2 - 30 CONTINUE - C - C BIG LOOP FOR EACH ATOM - C - DO 110 IATOM = 1, NATOM - IF (IAS(IATOM) .EQ. 0) GO TO 110 - C - C TRANSFER VALUES FROM LARGE ARRAYS TO IATOM VARIABLES - C - NAMATM =IELDAT(IAN(IATOM)+1) - RI = RAD(IATOM) - SI = IAS(IATOM) .EQ. 2 - DO 40 K = 1,3 - CI(K) = CO(K,IATOM) - 40 CONTINUE - C - C GATHER THE NEIGHBORING ATOMS OF IATOM - C - NNBR = 0 - DO 60 JATOM = 1, NATOM - IF (IATOM .EQ. JATOM .OR. IAS(JATOM) .EQ. 0) GO TO 60 - D2 = DIST2(CI,CO(1,JATOM)) - IF (D2 .GE. (2*RW+RI+RAD(JATOM)) ** 2) GO TO 60 - C - C WE HAVE A NEW NEIGHBOR - C TRANSFER ATOM COORDINATES, RADIUS AND SURFACE REQUEST NUMBER - C - NNBR = NNBR + 1 - IF (NNBR .GT. 200)THEN - WRITE (6,'(''ERROR'',2X,''TOO MANY NEIGHBORS:'',I5)')NNBR - STOP - ENDIF - INBR(NNBR) = JATOM - DO 50 K = 1,3 - CNBR(K,NNBR) = CO(K,JATOM) - 50 CONTINUE - RNBR(NNBR) = RAD(JATOM) - SNBR(NNBR) = IAS(JATOM) .EQ. 2 - 60 CONTINUE - C - C CONTACT SURFACE - C - IF (.NOT. SI) GO TO 110 - NCON = (4 * PI * RI ** 2) * DEN - IF (NCON .GT. 1000) NCON = 1000 - C - C THIS CALL MAY DECREASE NCON SOMEWHAT - C - IF ( NCON .EQ. 0) THEN - WRITE(6,'(T2,''VECTOR LENGTH OF ZERO IN SURFAC'')') - STOP - ENDIF - CALL GENUN(CON,NCON) - AREA = (4 * PI * RI ** 2) / NCON - C - C CONTACT PROBE PLACEMENT LOOP - C - DO 100 I = 1,NCON - DO 70 K = 1,3 - CW(K,1) = CI(K) + (RI + RW) * CON(K,I) - 70 CONTINUE - C - C CHECK FOR COLLISION WITH NEIGHBORING ATOMS - C - IF (COLLID(CW(1,1),RW,CNBR,RNBR,MNBR,NNBR,1, - 1 JNBR,KNBR)) GO TO 100 - DO 80 KK=1,3 - TEMP0(KK) =CI(KK)+RI*CON(KK,I) - 80 CONTINUE - C - C STORE POINT IN POTPT AND INCREMENT NESP - C - NESP = NESP + 1 - IF (NESP .GT. MESP) THEN - WRITE(6,90) - 90 FORMAT(/'ERROR - TO MANY POINTS GENERATED IN SURFAC') - WRITE(6,'('' REDUCE NSURF, SCALE, DEN, OR SCINCR'')') - STOP - ENDIF - POTPT(1,NESP) = TEMP0(1) - POTPT(2,NESP) = TEMP0(2) - POTPT(3,NESP) = TEMP0(3) - 100 CONTINUE - 110 CONTINUE - RETURN - END - C**************************************************************** - FUNCTION DIST2(A,B) - C - C DETERMINE DISTANCES BETWEEN NEIGHBORING ATOMS - C - IMPLICIT DOUBLE PRECISION (A-H,O-Z) - DIMENSION A(3) - DIMENSION B(3) - DIST2 = (A(1)-B(1))**2 + (A(2)-B(2))**2 + (A(3)-B(3))**2 - RETURN - END - C**************************************************************** - LOGICAL FUNCTION COLLID(CW,RW,CNBR,RNBR,MNBR,NNBR,ISHAPE, - 1JNBR,KNBR) - C**************************************************************** - C - C COLLISION CHECK OF PROBE WITH NEIGHBORING ATOMS - C USED BY SURFAC ONLY. - C - C**************************************************************** - IMPLICIT DOUBLE PRECISION (A-H,O-Z) - DIMENSION CW(3) - DIMENSION CNBR(3,200) - DIMENSION RNBR(200) - LOGICAL MNBR(200) - IF (NNBR .LE. 0) GO TO 20 - C - C CHECK WHETHER PROBE IS TOO CLOSE TO ANY NEIGHBOR - C - DO 10 I = 1, NNBR - IF (ISHAPE .GT. 1 .AND. I .EQ. JNBR) GO TO 10 - IF (ISHAPE .EQ. 3 .AND. (I .EQ. KNBR .OR. .NOT. MNBR(I))) - 1 GO TO 10 - SUMRAD = RW + RNBR(I) - VECT1 = DABS(CW(1) - CNBR(1,I)) - IF (VECT1 .GE. SUMRAD) GO TO 10 - VECT2 = DABS(CW(2) - CNBR(2,I)) - IF (VECT2 .GE. SUMRAD) GO TO 10 - VECT3 = DABS(CW(3) - CNBR(3,I)) - IF (VECT3 .GE. SUMRAD) GO TO 10 - SR2 = SUMRAD ** 2 - DD2 = VECT1 ** 2 + VECT2 ** 2 + VECT3 ** 2 - IF (DD2 .LT. SR2) GO TO 30 - 10 CONTINUE - 20 CONTINUE - COLLID = .FALSE. - GO TO 40 - 30 CONTINUE - COLLID = .TRUE. - 40 CONTINUE - RETURN - END - C**************************************************************** - SUBROUTINE GENUN(U,N) - C**************************************************************** - C - C GENERATE UNIT VECTORS OVER SPHERE. USED BY SURFAC ONLY. - C - C**************************************************************** - IMPLICIT DOUBLE PRECISION (A-H,O-Z) - DIMENSION U(3,N) - PI=4.D0*ATAN(1.D0) - NEQUAT = SQRT(N * PI) - NVERT = NEQUAT/2 - NU = 0 - DO 20 I = 1,NVERT+1 - FI = (PI * (I-1)) / NVERT - Z = COS(FI) - XY = SIN(FI) - NHOR = NEQUAT * XY - IF (NHOR .LT. 1) NHOR = 1 - DO 10 J = 1,NHOR - FJ = (2.D0 * PI * (J-1)) / NHOR - X = DCOS(FJ) * XY - Y = DSIN(FJ) * XY - IF (NU .GE. N) GO TO 30 - NU = NU + 1 - U(1,NU) = X - U(2,NU) = Y - U(3,NU) = Z - 10 CONTINUE - 20 CONTINUE - 30 CONTINUE - N = NU - RETURN - END - C*********************************************************************** - SUBROUTINE POTCAL - IMPLICIT DOUBLE PRECISION (A-H,O-Z) - INCLUDE 'SIZES' - C*********************************************************************** - C - C THIS SUBROUTINE CALCULATES THE TOTAL ELECTROSTATIC POTENTIAL - C THE NUCLEAR CONTRIBUTION IS EVALUATED BY NUCPOT - C THE ELECTRONIC CONTRIBUTION IS EVALUATED BY ELESP - C ESPFIT FITS THE QUANTUM POTENTIAL TO A CLASSICAL POINT CHARGE - C MODEL. - C THIS SUBROUTINE WAS WRITTEN BY B.H.BESLER AND K.M.MERZ IN FEB. - C 1989 AT UCSF - C - C*********************************************************************** - COMMON /KEYWRD/ KEYWRD - COMMON /CORE/ TORE(107) - COMMON /ELEMTS/ ELEMNT(107) - COMMON /DENSTY/ P(MPACK),PA(MPACK),PB(MPACK) - COMMON /POTESP/ XC,YC,ZC,ESPNUC,ESPELE,NESP - COMMON /WORK1/ POTPT(3,MESP), ES(MESP), ESP(MESP), WORK1D(2*MESP) - COMMON /ABC/ CO(3,NUMATM),IAN(NUMATM),NATOM - COMMON /DIPSTO/ UX,UY,UZ,CH(NUMATM) - COMMON /ESPF/ AL((NUMATM+4)**2),A(NUMATM,NUMATM),B(NUMATM), - 1Q(NUMATM+4),QSC(NUMATM+4),CF, ESPFD(MAXORB**2-NUMATM-5) - CHARACTER*241 KEYWRD - CHARACTER *2 ELEMNT - LOGICAL DEBUG,WRTESP,CEQUIV(NUMATM,NUMATM) - C - C DEBUG PRINTING - RESULTS IN COPIOUS OUTPUT - C - DEBUG = (INDEX(KEYWRD,'DEBUG') .NE. 0) - C - C - CALL ELESP - BOHR = 0.529167D00 - C - C NOW FIT THE ELECTROSTATIC POTENTIAL - C - WRITE(6,'(//12X,''ELECTROSTATIC POTENTIAL CHARGES'',/)') - IZ=0 - IF(INDEX(KEYWRD,'CHARGE=') .NE. 0) IZ=READA(KEYWRD,INDEX(KEYWRD, - 1'CHARGE=')) - C - C DIPOLAR CONSTRAINTS IF DESIRED - C - IF(INDEX(KEYWRD,'DIPOLE') .NE. 0) THEN - IDIP = 1 - IF(IZ .NE. 0)THEN - IDIP = 0 - WRITE(6,'(/12X,'' DIPOLE CONSTRAINTS NOT USED'')') - WRITE(6,'(12X,'' CHARGED MOLECULE'',/)') - ENDIF - ELSE - IDIP = 0 - ENDIF - IF (IDIP .EQ. 1) THEN - WRITE(6,'(/12X,''DIPOLE CONSTRAINTS WILL BE USED'',/)') - ENDIF - C - C GET X,Y,Z DIPOLE COMPONENTS IF DESIRED - C - IF(INDEX(KEYWRD,'DIPX=') .NE. 0) THEN - DX = READA(KEYWRD,INDEX(KEYWRD,'DIPX=')) - ELSE - DX = UX - ENDIF - IF(INDEX(KEYWRD,'DIPY=') .NE. 0) THEN - DY = READA(KEYWRD,INDEX(KEYWRD,'DIPY=')) - ELSE - DY = UY - ENDIF - IF(INDEX(KEYWRD,'DIPZ=') .NE. 0) THEN - DZ = READA(KEYWRD,INDEX(KEYWRD,'DIPZ=')) - ELSE - DZ = UZ - ENDIF - CALL ESPFIT(IDIP,NATOM,NESP,IZ,ESP,POTPT,CO,DX,DY,DZ,RMS,RRMS) - C - C WRITE OUT OUR RESULTS TO CHANNEL 6 - C THE CHARGES ARE SCALED TO REPRODUCE 6-31G* CHARGES FOR MNDO ONLY - C AM1 AND MINDO/3 CHARGES ARE NOT SCALED DUE TO THE LOW COORELATION - C COEFFICIENT. SEE BESLER,MERZ,KOLLMAN IN J. COMPUT. CHEM. - C (IN PRESS) - C - IF((INDEX(KEYWRD,'AM1') .NE. 0) .OR. - 1(INDEX(KEYWRD,'MINDO') .NE. 0) .OR. - 2(INDEX(KEYWRD,'PM3') .NE. 0))THEN - WRITE(6,'(15X,''ATOM NO. TYPE CHARGE'')') - DO 10 I=1,NATOM - WRITE(6,'(17X,I2,9X,A2,1X,F10.4)')I,ELEMNT(IAN(I)),Q(I) - 10 CONTINUE - ELSE - C - C MNDO CALCULATION-SCALE THE CHARGES. TEST FOR SLOPE KEYWORD - C - IF(INDEX(KEYWRD,'SLOPE=') .NE. 0) THEN - SLOPE = READA(KEYWRD,INDEX(KEYWRD,'SLOPE=')) - ELSE - SLOPE = 1.422D0 - ENDIF - DO 20 I=1,NATOM - QSC(I) = SLOPE*Q(I) - 20 CONTINUE - WRITE(6,'(7X,''ATOM NO. TYPE CHARGE SCALED CHARGE'')') - DO 30 I=1,NATOM - WRITE(6,'(9X,I2,9X,A2,1X,F10.4,2X,F10.4)')I,ELEMNT(IAN(I - 1)), Q(I),QSC(I) - 30 CONTINUE - ENDIF - WRITE(6,'(/12X,A,4X,I6)') 'THE NUMBER OF POINTS IS:',NESP - WRITE(6,'(12X,A,4X,F9.4)') 'THE RMS DEVIATION IS:',RMS - WRITE(6,'(12X,A,3X,F9.4)') 'THE RRMS DEVIATION IS:',RRMS - C - C CALCULATE DIPOLE MOMENT IF NEUTRAL MOLECULE - C - IF (IZ .NE. 0) THEN - GO TO 60 - ELSE - WRITE(6,40) - 40 FORMAT (//5X,'DIPOLE MOMENT EVALUATED FROM ' - 1,'THE POINT CHARGES',/) - DO 50 I=1,NATOM - DIPX=DIPX+CO(1,I)*Q(I)/BOHR - DIPY=DIPY+CO(2,I)*Q(I)/BOHR - DIPZ=DIPZ+CO(3,I)*Q(I)/BOHR - 50 CONTINUE - DIP=SQRT(DIPX**2+DIPY**2+DIPZ**2) - WRITE(6,'(12X,'' X Y Z TOTAL'')') - WRITE(6,'(8X,4F9.4)')DIPX*CF,DIPY*CF,DIPZ*CF,DIP*CF - ENDIF - 60 CONTINUE - C DETERMINE WHICH CHARGES SHOULD BE EQUIVALENT BY SYMMETRY AND - C AVERAGE THEM IF DESIRED - IF(INDEX(KEYWRD,'SYMAVG') .NE. 0) THEN - DO 70 I=1,NATOM - DO 70 J=1,NATOM - CEQUIV(I,J)=.FALSE. - IF(ABS(ABS(CH(I))-ABS(CH(J))) .LT. 1.D-5) CEQUIV(I,J)=.T - 1RUE. - 70 CONTINUE - DO 90 I=1,NATOM - IEQ=0 - QSC(I)=0.D0 - DO 80 J=1,NATOM - IF(CEQUIV(I,J)) THEN - QSC(I)=QSC(I)+ABS(Q(J)) - IEQ=IEQ+1 - ENDIF - 80 CONTINUE - CH(I)=Q(I)/ABS(Q(I))*QSC(I)/IEQ - 90 CONTINUE - WRITE(6,*) ' ' - WRITE(6,*)' ELECTROSTATIC POTENTIAL CHARGES AVERAGED FOR' - WRITE(6,*)' SYMMETRY EQUIVALENT ATOMS' - WRITE(6,*) ' ' - IF((INDEX(KEYWRD,'AM1') .NE. 0) .OR. - 1(INDEX(KEYWRD,'MINDO') .NE. 0) .OR. - 2(INDEX(KEYWRD,'PM3') .NE. 0))THEN - WRITE(6,'(7X,''ATOM NO. TYPE CHARGE'')') - DO 100 I=1,NATOM - WRITE(6,'(9X,I2,9X,A2,1X,F10.4)')I,ELEMNT(IAN(I)), - 1 CH(I) - 100 CONTINUE - ELSE - WRITE(6,'(7X,''ATOM NO. TYPE CHARGE SCALED CHARGE'') - 1') - DO 110 I=1,NATOM - WRITE(6,'(9X,I2,9X,A2,1X,F10.4,2X,F10.4)')I,ELEMNT(IA - 1N(I)), CH(I),CH(I)*SLOPE - 110 CONTINUE - ENDIF - ENDIF - RETURN - END - SUBROUTINE ELESP - IMPLICIT DOUBLE PRECISION (A-H,O-Z) - C*********************************************************************** - C ELESP LOADS THE STO-6G BASIS SET ONTO THE ATOMS, PERFOMS THE - C DEORTHOGONALIZATION OF THE COEFFICIENTS AND EVALUATES THE - C ELECTRONIC CONTRIBUTION TO THE ESP. IT WAS WRITTEN BY B.H.BESLER - C AND K.M.MERZ IN FEB. 1989 AT UCSF. - C - C*********************************************************************** - CHARACTER*241 KEYWRD - DOUBLE PRECISION NORM,OVL - LOGICAL CALLED,POTWRT,RST,STO3G - INCLUDE 'SIZES' - COMMON/ESPF/ AL((NUMATM+4)**2),A(NUMATM,NUMATM),B(NUMATM), - 1Q(NUMATM+4),CESPM(MAXORB,MAXORB) - COMMON /DENSTY/ P(MPACK),PA(MPACK),PB(MPACK) - COMMON /POTESP/ XC,YC,ZC,ESPNUC,ESPELE,NESP - COMMON /ABC/ CO(3,NUMATM),IAN(NUMATM),NATOM - COMMON /WORK1/ POTPT(3,MESP), ES(MESP), ESP(MESP), WORK1D(2*MESP) - COMMON /STO6G/ ALLC(6,5,2),ALLZ(6,5,2) - COMMON /VECTOR/ C(MORB2*2+MAXORB*2) - COMMON /MOLKST/ NUMAT,NAT(NUMATM),NFIRST(NUMATM),NMIDLE(NUMATM), - 1 NLAST(NUMATM), NORBS, NELECS,NALPHA,NBETA, - 2 NCLOSE,NOPEN,NDUMY,FRACT - COMMON /KEYWRD/ KEYWRD - COMMON /ESPC/ CC(MAXPR),CEN(MAXPR,3),IAM(MAXPR,2),IND(MAXPR), - 1 EX(MAXPR),ESPI(MAXORB,MAXORB), - 2 FV(0:8,821),FAC(0:7), - 3 DEX(-1:96),TF(0:2),TEMP(MAXPR),ITEMP(MAXPR), - 4 OVL(MAXORB,MAXORB),FC(MAXPR*6) - 6 /CORE / TORE(107) - 7 /EXPONT/ ZS(107),ZP(107),ZD(107) - * - * END OF MINDO/3 COMMON BLOCKS - * - COMMON /INDX/ INDC(MAXORB) - DIMENSION CESPM2(MAXORB,MAXORB),SLA(10) - DIMENSION CESPML(MAXORB*MAXORB),CESP(MAXORB*MAXORB) - DATA BOHR/0.529167D0/ - PI=4.D0*ATAN(1.D0) - C - C PUT STO-6G BASIS SET ON ATOM CENTERS - C - DO 10 I=-1,10 - DEX(I)=DEX2(I) - 10 CONTINUE - DO 20 I=0,7 - FAC(I)=1.D0/FAC(I) - 20 CONTINUE - DO 30 M=0,8 - K=1 - FV(M,1)=1.D0/(2.D0*M+1.D0) - DO 30 T=0.05D0,41.D0,0.05D0 - K=K+1 - CALL FSUB(M,T,FVAL) - FV(M,K)=FVAL - 30 CONTINUE - C - C LOAD BASIS FUNCTIONS INTO ARRAYS - C - STO3G=(INDEX(KEYWRD,'STO3G') .NE. 0) - IF(STO3G) THEN - ICD=3 - CALL SETUP3 - ELSE - ICD=6 - CALL SETUPG - ENDIF - NC=0 - NPR=0 - DO 80 I=1,NATOM - IF (IAN(I) .LE. 2) THEN - DO 40 J=1,ICD - CC(NPR+J)=ALLC(J,1,1) - EX(NPR+J)=ALLZ(J,1,1)*ZS(1)**2 - CEN(NPR+J,1)=CO(1,I)/BOHR - CEN(NPR+J,2)=CO(2,I)/BOHR - CEN(NPR+J,3)=CO(3,I)/BOHR - IAM(NPR+J,1)=0 - IAM(NPR+J,2)=0 - FC(NPR+J)=I - 40 CONTINUE - NC=NC+1 - NPR=NPR+ICD - ELSE - C DETERMINE PRINCIPAL QUANTUM NUMBER(NQN) - C OF ORBITALS TO BE USED - C - NQN=2 - IF(IAN(I) .GT. 10 .AND. IAN(I) .LE. 18) NQN=3 - IF(IAN(I) .GT. 18 .AND. IAN(I) .LE. 36) NQN=4 - IF(IAN(I) .GT. 36 .AND. IAN(I) .LE. 54) NQN=5 - C - DO 50 J=1,ICD - CC(NPR+J)=ALLC(J,NQN,1) - EX(NPR+J)=ALLZ(J,NQN,1)*ZS(IAN(I))**2 - CEN(NPR+J,1)=CO(1,I)/BOHR - CEN(NPR+J,2)=CO(2,I)/BOHR - CEN(NPR+J,3)=CO(3,I)/BOHR - IAM(NPR+J,1)=0 - IAM(NPR+J,2)=0 - 50 CONTINUE - NC=NC+1 - NPR=NPR+ICD - DO 70 K=1,3 - DO 60 J=1,ICD - CC(NPR+J)=ALLC(J,NQN,2) - EX(NPR+J)=ALLZ(J,NQN,2)*ZP(IAN(I))**2 - CEN(NPR+J,1)=CO(1,I)/BOHR - CEN(NPR+J,2)=CO(2,I)/BOHR - CEN(NPR+J,3)=CO(3,I)/BOHR - IAM(NPR+J,1)=1 - IAM(NPR+J,2)=K - 60 CONTINUE - NC=NC+1 - NPR=NPR+ICD - 70 CONTINUE - ENDIF - 80 CONTINUE - C - C CALCULATE NORMALIZATION CONSTANTS AND INCLUDE - C THEM IN THE CONTRACTION COEFFICIENTS - C - DO 90 I=1,NPR - NORM=(2.D0*EX(I)/PI)**0.75D0*(4.D0*EX(I))**(IAM(I,1)/2.D0)/ - 1 SQRT(DEX(2*IAM(I,1)-1)) - CC(I)=CC(I)*NORM - 90 CONTINUE - IPR=0 - C - C PERFORM SORT OF PRIMITIVES BY ANGULAR MOMENTUM - C - IS=0 - IP=0 - IPC=0 - ISC=0 - J=0 - DO 100 I=1,NPR - IF (IAM(I,1) .EQ. 0) THEN - IS=IS+1 - IND(IS)=I - ENDIF - 100 CONTINUE - IP=IS - DO 110 I=1,NPR - IF (IAM(I,1) .EQ. 1 .AND. IAM(I,2) .EQ. 1) THEN - IP=IP+1 - IND(IP)=I - ENDIF - 110 CONTINUE - DO 120 I=1,NPR - IF (IAM(I,1) .EQ. 1 .AND. IAM(I,2) .EQ. 2) THEN - IP=IP+1 - IND(IP)=I - ENDIF - 120 CONTINUE - DO 130 I=1,NPR - IF (IAM(I,1) .EQ. 1 .AND. IAM(I,2) .EQ. 3) THEN - IP=IP+1 - IND(IP)=I - ENDIF - 130 CONTINUE - DO 140 I=1,NC - IN=I*ICD-ICD+1 - IF (IAM(IN,1) .EQ. 0) THEN - ISC=ISC+1 - INDC(ISC)=I - ENDIF - 140 CONTINUE - IPC=ISC - DO 150 I=1,NC - IN=I*ICD-ICD+1 - IF (IAM(IN,1) .EQ. 1 .AND. IAM(IN,2) .EQ. 1) THEN - IPC=IPC+1 - INDC(IPC)=I - ENDIF - 150 CONTINUE - DO 160 I=1,NC - IN=I*ICD-ICD+1 - IF (IAM(IN,1) .EQ. 1 .AND. IAM(IN,2) .EQ. 2) THEN - IPC=IPC+1 - INDC(IPC)=I - ENDIF - 160 CONTINUE - DO 170 I=1,NC - IN=I*ICD-ICD+1 - IF (IAM(IN,1) .EQ. 1 .AND. IAM(IN,2) .EQ. 3) THEN - IPC=IPC+1 - INDC(IPC)=I - ENDIF - 170 CONTINUE - DO 180 I=1,NPR - TEMP(I)=CC(IND(I)) - 180 CONTINUE - DO 190 I=1,NPR - CC(I)=TEMP(I) - 190 CONTINUE - DO 200 I=1,NPR - TEMP(I)=EX(IND(I)) - 200 CONTINUE - DO 210 I=1,NPR - EX(I)=TEMP(I) - 210 CONTINUE - DO 220 I=1,NPR - TEMP(I)=CEN(IND(I),1) - 220 CONTINUE - DO 230 I=1,NPR - CEN(I,1)=TEMP(I) - 230 CONTINUE - DO 240 I=1,NPR - TEMP(I)=CEN(IND(I),2) - 240 CONTINUE - DO 250 I=1,NPR - CEN(I,2)=TEMP(I) - 250 CONTINUE - DO 260 I=1,NPR - TEMP(I)=CEN(IND(I),3) - 260 CONTINUE - DO 270 I=1,NPR - CEN(I,3)=TEMP(I) - 270 CONTINUE - DO 280 I=1,NPR - ITEMP(I)=IAM(IND(I),1) - 280 CONTINUE - DO 290 I=1,NPR - IAM(I,1)=ITEMP(I) - 290 CONTINUE - DO 300 I=1,NPR - ITEMP(I)=IAM(IND(I),2) - 300 CONTINUE - DO 310 I=1,NPR - IAM(I,2)=ITEMP(I) - 310 CONTINUE - C CALCULATE OVERLAP MATRIX OF STO-6G FUNCTIONS - C - DO 320 J=1,NC - CALL OVLP(J,1,IS,IP,NPR,NC,ICD) - 320 CONTINUE - C - DO 330 J=1,NC - DO 330 K=1,NC - CESPM2(INDC(J),INDC(K))=OVL(J,K) - 330 CONTINUE - DO 340 J=1,NC - DO 340 K=1,NC - OVL(J,K)=CESPM2(J,K) - 340 CONTINUE - L=0 - DO 350 I=1,NC - DO 350 J=1,I - L=L+1 - CESP(L)=OVL(I,J) - 350 CONTINUE - C - C DEORTHOGONALIZE THE COEFFICIENTS AND REFORM THE DENSITY MATRIX - C - CALL RSP(CESP,NC,1,TEMP,CESPML) - DO 360 I=1,NC - DO 360 J=1,I - SUM=0.D0 - DO 360 K=1,NC - SUM=SUM+CESPML(I+(K-1)*NC)/SQRT(TEMP(K))*CESPML(J+(K-1)*N - 1C) - CESP(I+(J-1)*NC)=SUM - CESP(J+(I-1)*NC)=SUM - 360 CONTINUE - CALL MULT(C,CESP,CESPML,NC) - CALL DENSIT(CESPML,NC,NC,NCLOSE,NOPEN,FRACT,CESP,2) - C - C NOW CALCULATE THE ELECTRONIC CONTRIBUTION TO THE ELECTROSTATIC POT - C - L=0 - DO 370 I=1,NC - DO 370 J=1,I - L=L+1 - CESPM(I,J)=CESP(L) - CESPM(J,I)=CESP(L) - 370 CONTINUE - IPX=(NPR-IS)/3 - IPE=IS+IPX - DO 380 I=1,NESP - ES(I)=0.D0 - 380 CONTINUE - CALL NAICAS(ISC,IS,IP,NPR,NC,IPE,IPX,ICD) - CALL NAICAP(ISC,IS,IP,NPR,NC,IPE,IPX,ICD) - C CALCULATE TOTAL ESP AND FORM ARRAYS FOR ESPFIT - DO 400 I=1,NESP - ESP(I)=0.D0 - DO 390 J=1,NATOM - RA=SQRT((CO(1,J)-POTPT(1,I))**2+(CO(2,J)-POTPT(2,I))**2+(CO( - 13,J)-POTPT(3,I))**2) - ESP(I)=ESP(I)+TORE(IAN(J))/(RA/BOHR) - 390 CONTINUE - ESP(I)=ESP(I)-ES(I) - DO 400 J=1,NATOM - RIJ=SQRT((CO(1,J)-POTPT(1,I))**2+(CO(2,J)-POTPT(2,I))**2 - 1+(CO(3,J)-POTPT(3,I))**2)/BOHR - B(J)=B(J)+ESP(I)*1.D0/RIJ - 400 CONTINUE - C - C IF REQUESTED WRITE OUT ELECTRIC POTENTIAL DATA TO - C UNIT 21 - C - POTWRT=(INDEX(KEYWRD,'POTWRT') .NE. 0) - IF(POTWRT) THEN - OPEN(21,STATUS='NEW') - WRITE(21,'(I5)') NESP - DO 410 I=1,NESP - 410 WRITE(21,420) ESP(I),POTPT(1,I)/BOHR,POTPT(2,I)/BOHR, - 1POTPT(3,I) - ENDIF - 420 FORMAT(1X,4E16.7) - RETURN - END - DOUBLE PRECISION FUNCTION DEX2(M) - IMPLICIT DOUBLE PRECISION (A-H,O-Z) - IF(M .LT. 2) THEN - DEX2=1 - ELSE - DEX2=1 - DO 10 I=1,M,2 - 10 DEX2=DEX2*I - ENDIF - RETURN - END - BLOCK DATA ESPBLO - IMPLICIT DOUBLE PRECISION (A-H, O-Z) - INCLUDE 'SIZES' - COMMON /ESPC/ CC(MAXPR),CEN(MAXPR,3),IAM(MAXPR,2),IND(MAXPR), - 1 EX(MAXPR),ESPI(MAXORB,MAXORB), - 2 FV(0:8,821),FAC(0:7), - 3 DEX(-1:96),TF(0:2),TEMP(MAXPR),ITEMP(MAXPR), - 4 OVL(MAXORB,MAXORB),FC(MAXPR*6) - DATA TF/33.D0,37.D0,41.D0/ - DATA FAC/1.D0,1.D0,2.D0,6.D0,24.D0,120.D0,720.D0,5040.D0/ - END - C*********************************************************************** - SUBROUTINE ESPFIT(IDIP,NATOM,NESP,IZ,ESP,POTPT,CO, - 1DX,DY,DZ,RMS,RRMS) - IMPLICIT DOUBLE PRECISION (A-H,O-Z) - INCLUDE 'SIZES' - C*********************************************************************** - C - C THIS ROUTINE FITS THE ELECTROSTATIC POTENTIAL TO A MONOPOLE - C EXPANSION. FITTING TO THE DIPOLE MONENT CAN ALSO BE DONE. - C THIS ROUTINE WAS WRITTEN BY B.H.BESLER AND K.M.MERZ - C IN FEB. 1989 AT UCSF. - C - C ON INPUT: IDIP = FLAG TO INDICATE IF THE DIPOLE IS FIT - C NATOM = NUMBER OF ATOMS - C NESP = NUMBER OF ESP POINTS - C IZ = MOLECULAR CHARGE - C ESP = TOTAL ESP AT THE POINTS - C POTPT = ESP POINTS - C CO = COORDINATES - C DX = X COMPONENT OF THE DIPOLE - C DY = Y COMPONENT OF THE DIPOLE - C DZ = Z COMPONENT OF THE DIPOLE - C - C ON OUTPUT: Q = ESP CHARGES - C RMS = ROOT MEAN SQUARE FIT - C RRMS = RELATIVE ROOT MEAN SQUARE FIT - C - C FOR MORE DETAILS SEE: BESLER,MERZ,KOLLMAN J. COMPUT. CHEM. - C (IN PRESS) - C*********************************************************************** - COMMON/ESPF/ AL((NUMATM+4)**2),A(NUMATM,NUMATM),B(NUMATM), - 1Q(NUMATM+4),QSC(NUMATM+4),CF, ESPFD(MAXORB**2-NUMATM-5) - DIMENSION CO(3,*),ESP(*),POTPT(3,*) - BOHR = 0.529167D00 - C CONVERSION FACTOR FOR DEBYE TO ATOMIC UNITS - CF=5.2917715D-11*1.601917D-19/3.33564D-30 - C - C THE FOLLOWING SETS UP THE LINEAR EQUATION A*Q=B - C SET UP THE A(J,K) ARRAY - C - DO 20 K=1,NATOM - DO 10 J=1,NATOM - DO 10 I=1,NESP - RIK=SQRT((CO(1,K)-POTPT(1,I))**2+(CO(2,K)-POTPT(2,I))**2 - 1 +(CO(3,K)-POTPT(3,I))**2)/BOHR - RIJ=SQRT((CO(1,J)-POTPT(1,I))**2+(CO(2,J)-POTPT(2,I))**2 - 1 +(CO(3,J)-POTPT(3,I))**2)/BOHR - A(J,K)=A(J,K)+1.D0/RIK*1.D0/RIJ - 10 CONTINUE - A(NATOM+1,K)=1.D0 - A(K,NATOM+1)=1.D0 - A(NATOM+1,NATOM+1)=0.D0 - IF(IDIP .EQ. 1) THEN - A(NATOM+2,K)=CO(1,K)/BOHR - A(K,NATOM+2)=CO(1,K)/BOHR - A(NATOM+2,NATOM+2)=0.D0 - A(NATOM+3,K)=CO(2,K)/BOHR - A(K,NATOM+3)=CO(2,K)/BOHR - A(NATOM+3,NATOM+3)=0.D0 - A(NATOM+4,K)=CO(3,K)/BOHR - A(K,NATOM+4)=CO(3,K)/BOHR - A(NATOM+4,NATOM+4)=0.D0 - ENDIF - 20 CONTINUE - B(NATOM+1)=FLOAT(IZ) - B(NATOM+2)=DX/CF - B(NATOM+3)=DY/CF - B(NATOM+4)=DZ/CF - C - C INSERT CHARGE AND DIPOLAR (IF DESIRED) CONSTRAINTS - C - IF(IDIP .EQ. 1) THEN - L=0 - DO 30 I=1,NATOM+4 - DO 30 J=1,NATOM+4 - L=L+1 - 30 AL(L)=A(I,J) - ELSE - L=0 - DO 40 I=1,NATOM+1 - DO 40 J=1,NATOM+1 - L=L+1 - 40 AL(L)=A(I,J) - ENDIF - IF (IDIP .EQ. 1) THEN - CALL OSINV(AL,NATOM+4,DET) - ELSE - CALL OSINV(AL,NATOM+1,DET) - ENDIF - IF(IDIP .EQ. 1) THEN - L=0 - DO 50 I=1,NATOM+4 - DO 50 J=1,NATOM+4 - L=L+1 - 50 A(I,J)=AL(L) - ELSE - L=0 - DO 60 I=1,NATOM+1 - DO 60 J=1,NATOM+1 - L=L+1 - 60 A(I,J)=AL(L) - ENDIF - C - C SOLVE FOR THE CHARGES - C - IF(IDIP .EQ. 1) THEN - DO 70 I=1,NATOM+4 - DO 70 J=1,NATOM+4 - Q(I)=Q(I)+A(I,J)*B(J) - 70 CONTINUE - ELSE - DO 80 I=1,NATOM+1 - DO 80 J=1,NATOM+1 - Q(I)=Q(I)+A(I,J)*B(J) - 80 CONTINUE - ENDIF - C - C CALCULATE ROOT MEAN SQUARE FITS AND RELATIVE ROOT MEAN SQUARE FITS - C - CTOT=0.0 - DO 100 I=1,NESP - ESPC=0.D0 - DO 90 J=1,NATOM - RIJ=SQRT((CO(1,J)-POTPT(1,I))**2+(CO(2,J)-POTPT(2,I))**2 - 1 +(CO(3,J)-POTPT(3,I))**2)/BOHR - 90 ESPC=ESPC+Q(J)/RIJ - RMS=RMS+(ESPC-ESP(I))**2 - 100 RRMS=RRMS+ESP(I)**2 - RMS=SQRT(RMS/NESP) - RRMS=RMS/SQRT(RRMS/NESP) - RMS=RMS*627.51D0 - RETURN - END - C*********************************************************************** - SUBROUTINE FSUB(N,X,FVAL) - IMPLICIT DOUBLE PRECISION (A-H,O-Z) - C*********************************************************************** - C - C CALCULATE THE FM(T). KINDLY SUPPLIED BY RUS PITZER AND CLEANED UP - C BY K.M.MERZ IN FEB. 1989 AT UCSF. - C - C ON INPUT: N = INDEX - C X = EXPONENT - C ON OUTPUT: FVAL = VALUE OF THE FUNCTION - C - C FOR MORE DETAILS SEE: OBARA AND SAIKA J. CHEM. PHYS. 1986,84,3963 - C*********************************************************************** - DIMENSION FF(21),TERM(200),A(10),RT(10) - DATA A0, A1S2, PIE4, A1 - 1 /0.0D0,0.5D0,0.7853981633974483096156608D0,1.0D0/ - DATA XSW /24.0D0/ - E=A1S2*EXP(-X) - FAC0=N - FAC0=FAC0+A1S2 - IF(X.GT.XSW) GO TO 50 - C - C USE POWER SERIES - C - 10 FAC=FAC0 - TERM0=E/FAC - SUM=TERM0 - KU=(X-FAC0) - IF(KU.LT.1) GO TO 30 - C - C SUM INCREASING TERMS FORWARDS - C - DO 20 K=1,KU - FAC=FAC+A1 - TERM0=TERM0*X/FAC - SUM=SUM+TERM0 - 20 CONTINUE - 30 I=1 - FAC=FAC+A1 - TERM(1)=TERM0*X/FAC - SUMA=SUM+TERM(1) - IF(SUM.EQ.SUMA) GO TO 90 - 40 I=I+1 - FAC=FAC+A1 - TERM(I)=TERM(I-1)*X/FAC - SUM1=SUMA - SUMA=SUMA+TERM(I) - IF(SUM1-SUMA) 40,90,40 - C - C USE ASYMPTOTIC SERIES - C - 50 SUM=SQRT(PIE4/X) - IF(N.EQ.0) GO TO 70 - FAC=-A1S2 - DO 60 K=1,N - FAC=FAC+A1 - SUM=SUM*FAC/X - 60 CONTINUE - 70 I=1 - TERM(1)=-E/X - SUMA=SUM+TERM(1) - IF(SUM.EQ.SUMA) GO TO 90 - FAC=FAC0 - KU=(X+FAC0-A1) - DO 80 I=2,KU - FAC=FAC-A1 - TERM(I)=TERM(I-1)*FAC/X - SUM1=SUMA - SUMA=SUMA+TERM(I) - IF(SUM1.EQ.SUMA) GO TO 90 - 80 CONTINUE - C - C XSW SET TOO LOW. USE POWER SERIES. - C - GO TO 10 - C - C SUM DECREASING TERMS BACKWARDS - C - 90 SUM1=A0 - DO 100 K=1,I - SUM1=SUM1+TERM(I+1-K) - 100 CONTINUE - FF(N+1)=SUM+SUM1 - C - C USE RECURRENCE RELATION - C - IF(N.EQ.0) GOTO 120 - DO 110 K=1,N - FAC0=FAC0-A1 - FF(N+1-K)=(E+X*FF(N+2-K))/FAC0 - 110 CONTINUE - 120 FVAL=FF(N+1) - RETURN - END - SUBROUTINE SETUP3 - IMPLICIT DOUBLE PRECISION (A-H,O-Z) - INCLUDE 'SIZES' - COMMON /NATYPE/ NZTYPE(107),MTYPE(30),LTYPE - COMMON /STO6G/ ALLC(6,5,2),ALLZ(6,5,2) - C SET-UP THE STEWART'S STO-3G EXPANSIONS - C FROM J. CHEM. PHYS. 52 431. - C 1S - ALLZ(1,1,1) =2.227660584D00 - ALLZ(2,1,1) =4.057711562D-01 - ALLZ(3,1,1) =1.098175104D-01 - C - ALLC(1,1,1) =1.543289673D-01 - ALLC(2,1,1) =5.353281423D-01 - ALLC(3,1,1) =4.446345422D-01 - C 2S - ALLZ(1,2,1) =2.581578398D00 - ALLZ(2,2,1) =1.567622104D-01 - ALLZ(3,2,1) =6.018332272D-02 - C - ALLC(1,2,1) =-5.994474934D-02 - ALLC(2,2,1) =5.960385398D-01 - ALLC(3,2,1) =4.581786291D-01 - C 2P - ALLZ(1,2,2) =9.192379002D-01 - ALLZ(2,2,2) =2.359194503D-01 - ALLZ(3,2,2) =8.009805746D-02 - C - ALLC(1,2,2) =1.623948553D-01 - ALLC(2,2,2) =5.661708862D-01 - ALLC(3,2,2) =4.223071752D-01 - C 3S - ALLZ(1,3,1) =5.641487709D-01 - ALLZ(2,3,1) =6.924421391D-02 - ALLZ(3,3,1) =3.269529097D-02 - C - ALLC(1,3,1) =-1.782577972D-01 - ALLC(2,3,1) =8.612761663D-01 - ALLC(3,3,1) =2.261841969D-01 - C 3P - ALLZ(1,3,2) =2.692880368D00 - ALLZ(2,3,2) =1.489359592D-01 - ALLZ(3,3,2) =5.739585040D-02 - C - ALLC(1,3,2) =-1.061945788D-02 - ALLC(2,3,2) =5.218564264D-01 - ALLC(3,3,2) =5.450015143D-01 - C 4S - ALLZ(1,4,1) =2.267938753D-01 - ALLZ(2,4,1) =4.448178019D-02 - ALLZ(3,4,1) =2.195294664D-02 - C - ALLC(1,4,1) =-3.349048323D-01 - ALLC(2,4,1) =1.056744667D00 - ALLC(3,4,1) =1.256661680D-01 - C 4P - ALLZ(1,4,2) =4.859692220D-01 - ALLZ(2,4,2) =7.430216918D-02 - ALLZ(3,4,2) =3.653340923D-02 - C - ALLC(1,4,2) =-6.147823411D-02 - ALLC(2,4,2) =6.604172234D-01 - ALLC(3,4,2) =3.932639495D-01 - C 5S - ALLZ(1,5,1) =1.080198458D-01 - ALLZ(2,5,1) =4.408119382D-02 - ALLZ(3,5,1) =2.610811810D-02 - C - ALLC(1,5,1) =-6.617401158D-01 - ALLC(2,5,1) =7.467595004D-01 - ALLC(3,5,1) =7.146490945D-01 - C 5P - ALLZ(1,5,2) =2.127482317D-01 - ALLZ(2,5,2) =4.729648620D-02 - ALLZ(3,5,2) =2.604865324D-02 - C - ALLC(1,5,2) =-1.389529695D-01 - ALLC(2,5,2) =8.076691064D-01 - ALLC(3,5,2) =2.726029342D-01 - C - RETURN - END - SUBROUTINE OVLP(IC,IESP,IS,IP,NPR,NC,ICD) - IMPLICIT DOUBLE PRECISION (A-H,O-Z) - C*********************************************************************** - C - C OVLP CALCULATES THE OVERLAP INTEGRALS FOR A STO-6G BASIS SET. - C THE RESULTING INTEGRALS ARE USED IN THE DEORTHOGONALIZATION - C PROCESS. - C THE CODE WAS WRITTEN BY B.H.BESLER AND K.M.MERZ IN FEB. 1989 - C AT UCSF. - C - C ON INPUT: IC = LOOP INDEX - C IESP = LOOP INDEX - C IS = NUMBER OF S ORBITALS - C IP = NUMBER OF P ORBITALS - C NPR = NUMBER OF PRIMITIVES - C NC = NUMBER OF CONTRACTED FUNCTIONS - C - C ON OUTPUT: OVL IS FILLED WITH THE OVERLAP INTEGRAL VALUE - C - C FOR FURTHER INFO SEE: OBARA & SAIKA J.CHEM.PHYS. 1986,84,3963 - C*********************************************************************** - LOGICAL CALLED - DOUBLE PRECISION NAI,NAI1,NAI2 - INCLUDE 'SIZES' - COMMON /DENSTY/ P(MPACK),PA(MPACK),PB(MPACK) - COMMON /POTESP/ XC,YC,ZC,ESPNUC,ESPELE,NESP - COMMON /ABC/ CO(3,NUMATM),IAN(NUMATM),NATOM - COMMON /WORK1/ POTPT(3,MESP), ES(MESP), ESP(MESP), WORK1D(2*MESP) - COMMON /EXPONT/ ZS(107),ZP(107),ZD(107) - COMMON /STO6G/ ALLC(6,5,2),ALLZ(6,5,2) - COMMON /ESPC/ CC(MAXPR),CEN(MAXPR,3),IAM(MAXPR,2),IND(MAXPR), - 1EX(MAXPR),ESPI(MAXORB,MAXORB),FV(0:8,821), - 2FAC(0:7),DEX(-1:96),TF(0:2), - 3TEMP(MAXPR),ITEMP(MAXPR),OVL(MAXORB,MAXORB),XDMY(MAXPR*6) - COMMON/X/ DX(MAXPR),DY(MAXPR),DZ(MAXPR),F1(MAXPR,6),F2(MAXPR,6), - 1TD(MAXPR),CE(MAXPR,6),U(MAXPR,6),EXS(MAXPR,6),EXPN(MAXPR,6), - 2NAI(MAXPR,6),EWCX(MAXPR,6),EWCY(MAXPR,6),EWCZ(MAXPR,6),F0(MAXPR,6) - 3,NAI1(MAXPR,6),NAI2(MAXPR,6) - DATA BOHR/0.529167D0/ - C - C CALCULATE DISTANCE ARRAYS - C - PI=4.D0*ATAN(1.D0) - IPR=IC*ICD-ICD+1 - ISTART=IPR - DO 10 I=ISTART,NPR - DX(I)=CEN(IPR,1)-CEN(I,1) - DY(I)=CEN(IPR,2)-CEN(I,2) - DZ(I)=CEN(IPR,3)-CEN(I,3) - TD(I)=DX(I)**2+DY(I)**2+DZ(I)**2 - 10 CONTINUE - C - C CALCULATE EXPONENT SUM - C - DO 20 I=ISTART,NPR - DO 20 J=1,ICD - EXS(I,J)=1.D0/(EX(IPR+J-1)+EX(I)) - CE(I,J)=EX(IPR+J-1)*EX(I)*EXS(I,J) - 20 CONTINUE - C - C CALCULATE EXPONENT WEIGHTED CENTERS - C - DO 30 I=ISTART,NPR - DO 30 J=1,ICD - EWCX(I,J)=(EX(I)*CEN(I,1)+EX(IPR+J-1) - 1*CEN(IPR+J-1,1))*EXS(I,J) - EWCY(I,J)=(EX(I)*CEN(I,2)+EX(IPR+J-1) - 1*CEN(IPR+J-1,2))*EXS(I,J) - EWCZ(I,J)=(EX(I)*CEN(I,3)+EX(IPR+J-1) - 1*CEN(IPR+J-1,3))*EXS(I,J) - 30 CONTINUE - DO 40 I=1,NPR - DO 40 J=1,ICD - EXPN(I,J)=EXP(-CE(I,J)*TD(I)) - NAI(I,J)=(PI*EXS(I,J))**1.5D0*EXPN(I,J) - EXPN(I,J)=NAI(I,J) - 40 CONTINUE - C - C CALCULATE (S||P) ESP INTEGRALS - C - IF((IAM(IPR,1) .EQ. 0) .AND. (IS .NE. IP)) THEN - NP=IS+1 - DO 80 I=NP,NPR - DO 80 J=1,ICD - GO TO (50,60,70),IAM(I,2) - 50 NAI(I,J)=(EWCX(I,J)-CEN(I,1))*EXPN(I,J) - go TO 80 - 60 NAI(I,J)=(EWCY(I,J)-CEN(I,2))*EXPN(I,J) - GO TO 80 - 70 NAI(I,J)=(EWCZ(I,J)-CEN(I,3))*EXPN(I,J) - 80 CONTINUE - ENDIF - C - C CALCULATE (P||S) ESP INTEGRALS - C - IF((IAM(IPR,1) .EQ. 1) .AND. (IS .NE. IP)) THEN - NP=IS+1 - DO 120 I= ISTART,NPR - DO 120 J=1,ICD - GO TO (90,100,110),IAM(IPR+J-1,2) - 90 NAI(I,J)=(EWCX(I,J)-CEN(IPR+J-1,1))*EXPN(I,J) - GO TO 120 - 100 NAI(I,J)=(EWCY(I,J)-CEN(IPR+J-1,2))*EXPN(I,J) - GO TO 120 - 110 NAI(I,J)=(EWCZ(I,J)-CEN(IPR+J-1,3))*EXPN(I,J) - 120 CONTINUE - ENDIF - C - C CALCULATE (P||P) ESP INTEGRALS - C - IF((IAM(IPR,1) .EQ. 1) .AND. (IS .NE. IP)) THEN - DO 160 I=ISTART,NPR - DO 160 J=1,ICD - GO TO (130,140,150),IAM(I,2) - 130 NAI(I,J)=(EWCX(I,J)-CEN(I,1))*NAI(I,J) - IF(IAM(IPR+J-1,2) .EQ. IAM(I,2)) - 1NAI(I,J)=NAI(I,J)+EXS(I,J)*0.5D0 - 2 *EXPN(I,J) - GO TO 160 - 140 NAI(I,J)=(EWCY(I,J)-CEN(I,2))*NAI(I,J) - IF(IAM(IPR+J-1,2) .EQ. IAM(I,2)) - 1NAI(I,J)=NAI(I,J)+EXS(I,J)*0.5D0 - 2 *EXPN(I,J) - GO TO 160 - 150 NAI(I,J)=(EWCZ(I,J)-CEN(I,3))*NAI(I,J) - IF(IAM(IPR+J-1,2) .EQ. IAM(I,2)) - 1NAI(I,J)=NAI(I,J)+EXS(I,J)*0.5D0 - 2 *EXPN(I,J) - 160 CONTINUE - ENDIF - IPS=IC*ICD-ICD+1 - DO 180 I=IC,NC - JPS=I*ICD-ICD+1 - OVL(IC,I)=0.D0 - DO 170 J=JPS,JPS+ICD-1 - DO 170 K=IPS,IPS+ICD-1 - OVL(IC,I)=OVL(IC,I)+CC(J)*CC(K)*NAI(J,K-IPS+1) - 170 CONTINUE - OVL(I,IC)=OVL(IC,I) - 180 CONTINUE - RETURN - END - SUBROUTINE NAICAS(ISC,IS,IP,NPR,NC,IPE,IPX,ICD) - IMPLICIT DOUBLE PRECISION(A-H,O-Z) - C*********************************************************************** - C - C THIS SUBROUTINE EVALUATES (S|S) , (S|P) TYPE NUCLEAR ATTRACTION - C INTEGRALS FOR A STO-NG BASIS SET - C WRITTEN BY B.H. BESLER AT FORD SCIENTIFIC RESEARCH LABS IN - C DECEMBER 1989. - C - C ON INPUT: IC = LOOP INDEX OF THE GAUSSIAN - C IESP = LOOP INDEX OF THE ESP POINT - C IPE = INDEX OF LAST Px PRIMITIVE - C IPX = NUMBER OF Px PRIMITIVES - C IS = NUMBER OS S ORBITALS - C ISC = NUMBER OF CONTRACTED S ORBITALS - C IP = NUMBER OF P ORBITALS - C NPR = NUMBER OF PRIMITIVES - C NC = NUMBER OF CONTRACTED FUNCTIONS - C - C - C FOR MORE INFO SEE: OBARA&SAIKA J.CHEM.PHYS. 1986,84,3963. - C*********************************************************************** - INCLUDE 'SIZES' - DOUBLE PRECISION NAI,NAI1,NAI2 - CHARACTER*241 KEYWRD - COMMON/KEYWRD/ KEYWRD - COMMON/ESPF/ AL((NUMATM+4)**2),A(NUMATM,NUMATM),B(NUMATM), - 1Q(NUMATM+4),CESPM(MAXORB,MAXORB) - COMMON /INDX/ INDC(MAXORB) - COMMON /DENSTY/ P(MPACK),PA(MPACK),PB(MPACK) - COMMON /POTESP/ XC,YC,ZC,ESPNUC,ESPELE,NESP - COMMON /ABC/ CO(3,NUMATM),IAN(NUMATM),NATOM - COMMON /WORK1/ POTPT(3,MESP), ES(MESP), ESP(MESP), WORK1D(2*MESP) - COMMON /EXPONT/ ZS(107),ZP(107),ZD(107) - COMMON /STO6G/ ALLC(6,5,2),ALLZ(6,5,2) - COMMON /ESPC/ CC(MAXPR),CEN(MAXPR,3),IAM(MAXPR,2),IND(MAXPR), - 1EX(MAXPR),ESPI(MAXORB,MAXORB),FV(0:8,821), - 2FAC(0:7),DEX(-1:96),TF(0:2), - 3TEMP(MAXPR),ITEMP(MAXPR),OVL(MAXORB,MAXORB),EXSR(MAXPR,6) - COMMON/X/ DX(MAXPR),DY(MAXPR),DZ(MAXPR),F1(MAXPR,6),F2(MAXPR,6), - 1TD(MAXPR),CE(MAXPR,6),U(MAXPR,6),EXS(MAXPR,6),EXPN(MAXPR,6), - 2NAI(MAXPR,6),EWCX(MAXPR,6),EWCY(MAXPR,6),EWCZ(MAXPR,6),F0(MAXPR,6) - 3,NAI1(MAXPR,6),NAI2(MAXPR,6) - DATA BOHR/0.529167D0/ - C - C CALCULATE DISTANCE ARRAYS - C - WRITE(6,*) - PI=4.D0*ATAN(1.D0) - IPX2=2*IPX - C IF THIS IS A RESTART RUN, READ IN RESTART INFO - IF(INDEX(KEYWRD,'ESPRST') .NE. 0) THEN - OPEN(UNIT=15,FILE='ESP.DUMP',STATUS='OLD',FORM='UNFORMATTED') - READ(15) JSTART,IESPS - IF(JSTART .EQ. ISC*2) THEN - CLOSE(15) - RETURN - ENDIF - DO 10 I=1,NESP - READ(15) ES(I) - 10 CONTINUE - CLOSE(15) - C - JSTART=JSTART+1 - ELSE - JSTART=1 - ENDIF - NP=IS+1 - DO 200 IC=JSTART,ISC - IPR=IC*ICD-ICD+1 - ISTART=IPR - DO 20 I=ISTART,IPE - DX(I)=CEN(IPR,1)-CEN(I,1) - DY(I)=CEN(IPR,2)-CEN(I,2) - DZ(I)=CEN(IPR,3)-CEN(I,3) - TD(I)=DX(I)**2+DY(I)**2+DZ(I)**2 - 20 CONTINUE - C - C CALCULATE EXPONENT SUM - C - DO 30 I=ISTART,IPE - DO 30 J=1,ICD - EXSR(I,J)=EX(IPR+J-1)+EX(I) - EXS(I,J)=1.D0/EXSR(I,J) - CE(I,J)=EX(IPR+J-1)*EX(I)*EXS(I,J) - EXPN(I,J)=EXP(-CE(I,J)*TD(I)) - 30 CONTINUE - C - C CALCULATE EXPONENT WEIGHTED CENTERS - C - DO 40 I=ISTART,IPE - DO 40 J=1,ICD - EWCX(I,J)=(EX(I)*CEN(I,1)+EX(IPR+J-1) - 1*CEN(IPR+J-1,1))*EXS(I,J) - EWCY(I,J)=(EX(I)*CEN(I,2)+EX(IPR+J-1) - 1*CEN(IPR+J-1,2))*EXS(I,J) - EWCZ(I,J)=(EX(I)*CEN(I,3)+EX(IPR+J-1) - 1*CEN(IPR+J-1,3))*EXS(I,J) - 40 CONTINUE - C - C BEGIN LOOP OVER ESP POINTS - C - DO 180 IESP=1,NESP - POTP1=POTPT(1,IESP)/BOHR - POTP2=POTPT(2,IESP)/BOHR - POTP3=POTPT(3,IESP)/BOHR - C - C BEGIN LOOP OVER COMPONENTS OF CONTRACTED FUNCTION IC - C - DO 150 J=1,ICD - C - C CALCULATE DISTANCE BETWEEN EXPONENT WEIGHTED AND PROBE POINT - C - DO 50 I=ISTART,IPE - U(I,J)=((EWCX(I,J)-POTP1)**2+(EWCY(I,J)-POTP2)**2+ - 1 (EWCZ(I,J)-POTP3)**2)*EXSR(I,J) - NAI(I,J)=SQRT(PI/U(I,J)) - 50 CONTINUE - C - C CALCULATE ESP INTEGRALS - C - DO 70 I=ISTART,IPE - IF(U(I,J) .LE. TF(0)) THEN - IREF=DNINT(U(I,J)*20.D0) - REF=0.05D0*IREF - RES=U(I,J)-REF - TERM=1.D0 - F0(I,J)=0.D0 - DO 60 K=0,6 - F=FV(K,IREF+1) - TS=F*TERM*FAC(K) - TERM=-TERM*RES - F0(I,J)=F0(I,J)+TS - 60 CONTINUE - ELSE - F0(I,J)=NAI(I,J)*0.5D0 - ENDIF - 70 CONTINUE - DO 90 I=NP,IPE - IF(U(I,J) .LE. TF(1)) THEN - IREF=DNINT(U(I,J)*20.D0) - REF=0.05D0*IREF - RES=U(I,J)-REF - TERM1=1.D0 - F1(I,J)=0.D0 - DO 80 K=0,6 - FI=FV(K+1,IREF+1) - TS1=FI*TERM1*FAC(K) - TERM1=-TERM1*RES - F1(I,J)=F1(I,J)+TS1 - 80 CONTINUE - ELSE - F1(I,J)=NAI(I,J)*0.25D0/U(I,J) - ENDIF - 90 CONTINUE - DO 100 I=ISTART,IS - 100 U(I,J)=2.D0*PI*EXS(I,J)*EXPN(I,J)*F0(I,J) - NP=IS+1 - DO 110 I=NP,IPE - NAI(I,J)=2.D0*PI*EXS(I,J)*EXPN(I,J)*F0(I,J) - NAI1(I,J)=2.D0*PI*EXS(I,J)*EXPN(I,J)*F1(I,J) - 110 CONTINUE - C - C CALCULATE (S||P) ESP INTEGRALS - C - IF((IAM(IPR,1) .EQ. 0) .AND. (IS .NE. IP)) THEN - DO 120 I=NP,IPE - 120 U(I,J)=(EWCX(I,J)-CEN(I,1))*NAI(I,J) - 1-(EWCX(I,J)-POTP1)*NAI1(I,J) - DO 130 I=IPE+1,IPE+1+IPX - 130 U(I,J)=(EWCY(I-IPX,J)-CEN(I-IPX,2))*NAI(I-IPX,J) - 1-(EWCY(I-IPX,J)-POTP2)*NAI1(I-IPX,J) - DO 140 I=IPE+1+IPX,NPR - 140 U(I,J)=(EWCZ(I-IPX2,J)-CEN(I-IPX2,3))*NAI(I-IPX2,J) - 1-(EWCZ(I-IPX2,J)-POTP3)*NAI1(I-IPX2,J) - ENDIF - 150 CONTINUE - IPS=IC*ICD-ICD+1 - DO 170 I=IC,NC - JPS=I*ICD-ICD+1 - ESPI(I,IC)=0.D0 - DO 160 J=JPS,JPS+ICD-1 - DO 160 K=IPS,IPS+ICD-1 - ESPI(I,IC)=ESPI(I,IC)+CC(J)*CC(K)*U(J,K-IPS+1) - 160 CONTINUE - ES(IESP)=ES(IESP)+2.D0*CESPM(INDC(I),INDC(IC))*ESPI(I,IC) - 170 CONTINUE - ES(IESP)=ES(IESP)-CESPM(INDC(IC),INDC(IC))*ESPI(IC,IC) - 180 CONTINUE - C WRITE OUT RESTART INFORMATION - OPEN(UNIT=15,FILE='ESP.DUMP',STATUS='UNKNOWN',FORM='UNFORMATTED - 1') - IESPS=0 - WRITE(15) IC,IESPS - DO 190 I=1,NESP - WRITE(15) ES(I) - 190 CONTINUE - CLOSE(15) - C - WRITE(6,'(A,F6.2,A)') - 1'NAICAS DUMPED: ',100.D0/ISC*IC,' PERCENT COMPLETE' - 200 CONTINUE - RETURN - END - SUBROUTINE NAICAP(ISC,IS,IP,NPR,NC,IPE,IPX,ICD) - IMPLICIT DOUBLE PRECISION(A-H,O-Z) - C*********************************************************************** - C THIS ROUTINE EVALUATES (P|P) NUCLEAR ATTRACTION INTEGRALS OVER - C - C A STO-NG BASIS SET. - C WRITTEN BY B.H. BESLER AT FORD SCIENTIFIC RESEARCH LABS IN - C SEPT. 1989 - C - C ON INPUT: IC = LOOP INDEX OF THE GAUSSIAN - C ICD = CONTRACTION DEPTH OF BASIS SET - C IESP = LOOP INDEX OF THE ESP POINT - C IS = NUMBER OS S PRIMITIVES - C IPE = INDEX OF LAST PX PRIMITIVE - C IPX = NUMBER OF PX PRIMITIVES - C IS = NUMBER OS S PRIMITIVES - C ISC = NUMBER OF CONTRACTED - C NPR = NUMBER OF PRIMITIVES - C NC = NUMBER OF CONTRACTED FUNCTIONS - C - C - C FOR MORE INFO SEE: OBARA&SAIKA J.CHEM.PHYS. 1986,84,3963. - C*********************************************************************** - INCLUDE 'SIZES' - DOUBLE PRECISION NAI,NAI1,NAI2 - CHARACTER*241 KEYWRD - COMMON /KEYWRD/ KEYWRD - COMMON/ESPF/ AL((NUMATM+4)**2),A(NUMATM,NUMATM),B(NUMATM), - 1Q(NUMATM+4),CESPM(MAXORB,MAXORB) - COMMON /INDX/ INDC(MAXORB) - COMMON /DENSTY/ P(MPACK),PA(MPACK),PB(MPACK) - COMMON /POTESP/ XC,YC,ZC,ESPNUC,ESPELE,NESP - COMMON /ABC/ CO(3,NUMATM),IAN(NUMATM),NATOM - COMMON /WORK1/ POTPT(3,MESP), ES(MESP), ESP(MESP), WORK1D(2*MESP) - COMMON /EXPONT/ ZS(107),ZP(107),ZD(107) - COMMON /STO6G/ ALLC(6,5,2),ALLZ(6,5,2) - COMMON /ESPC/ CC(MAXPR),CEN(MAXPR,3),IAM(MAXPR,2),IND(MAXPR), - 1EX(MAXPR),ESPI(MAXORB,MAXORB),FV(0:8,821), - 2FAC(0:7),DEX(-1:96),TF(0:2), - 3TEMP(MAXPR),ITEMP(MAXPR),OVL(MAXORB,MAXORB),EXSR(MAXPR,6) - COMMON/X/ DX(MAXPR),DY(MAXPR),DZ(MAXPR),F1(MAXPR,6),F2(MAXPR,6), - 1TD(MAXPR),CE(MAXPR,6),U(MAXPR,6),EXS(MAXPR,6),EXPN(MAXPR,6), - 2NAI(MAXPR,6),EWCX(MAXPR,6),EWCY(MAXPR,6),EWCZ(MAXPR,6),F0(MAXPR,6) - 3,NAI1(MAXPR,6),NAI2(MAXPR,6) - COMMON/FP/ PF0(MAXHES),PF1(MAXHES),PF2(MAXHES),ID(MAXPAR), - 1PEXS(MAXHES),PCE(MAXHES),PEXPN(MAXHES),PTD(MAXHES), - 2PEWCX(MAXHES),PEWCY(MAXHES),PEWCZ(MAXHES),IRD(MAXHES) - DATA BOHR/0.529167D0/ - C SET NUMBER OF EQUALLY SPACED DUMPS - IDN=10 - C - IDC=0 - WRITE(6,*) - IPX2=2*IPX - PI=4.D0*ATAN(1.D0) - NP=IS+1 - C SETUP INDEX ARRAY - DO 10 I=NP,IPE - IRD(I)=I-IS - IRD(I+IPX)=I-IS - IRD(I+IPX2)=I-IS - 10 CONTINUE - C - C CALCULATE QUANTITIES INVARIANT WITH ESP POINT FOR - C (P|P) ESP INTEGRALS - C - IL=L - L=0 - DO 30 I=NP,IPE - DO 20 J=I,IPE - L=L+1 - PTD(L)=(CEN(I,1)-CEN(J,1))**2+(CEN(I,2)-CEN(J,2))**2+ - 1(CEN(I,3)-CEN(J,3))**2 - PEXS(L)=1.d0/(EX(I)+EX(J)) - PCE(L)=EX(I)*EX(J)*PEXS(L) - PEXPN(L)=EXP(-PCE(L)*PTD(L)) - PEWCX(L)=(EX(I)*CEN(I,1)+EX(J)*CEN(J,1))*PEXS(L) - PEWCY(L)=(EX(I)*CEN(I,2)+EX(J)*CEN(J,2))*PEXS(L) - PEWCZ(L)=(EX(I)*CEN(I,3)+EX(J)*CEN(J,3))*PEXS(L) - 20 CONTINUE - C - C SET UP OTHER INDEX ARRAY FOR PACKED SYMMETRIC ARRAY - C STORAGE - C - ID(I-IS)=L-IPX - 30 CONTINUE - C - C READ IN RESTART INFORMATION IF THIS IS A RESTART - C - IF(INDEX(KEYWRD,'ESPRST') .NE. 0) THEN - OPEN(UNIT=15,FILE='ESP.DUMP',STATUS='UNKNOWN',FORM='UNFORMATTED - 1') - READ(15) JSTART,IESPS - IF(JSTART .NE. ISC*2) THEN - IESPS=0 - CLOSE(15) - GOTO 50 - ENDIF - DO 40 I=1,NESP - READ(15) ES(I) - 40 CONTINUE - CLOSE(15) - IDC=FLOAT(IESPS)/FLOAT(NESP)*10 - ELSE - IESPS=0 - ENDIF - 50 CONTINUE - C - C LOOP OVER ESP PROBE POINTS - C - DO 250 IESP=IESPS+1,NESP - POTP1=POTPT(1,IESP)/BOHR - POTP2=POTPT(2,IESP)/BOHR - POTP3=POTPT(3,IESP)/BOHR - C CALCULATE QUANTITY U - C - L=0 - DO 60 I=NP,IPE - DO 60 J=I,IPE - L=L+1 - PTD(L)=((PEWCX(L)-POTP1)**2+(PEWCY(L)-POTP2)**2+ - 1 (PEWCZ(L)-POTP3)**2)/PEXS(L) - PCE(L)=SQRT(PI/PTD(L)) - 60 CONTINUE - C - C CALCULATE F0, F1, AND F2(U) USING TAYLOR SERIES - C OR ASYMPTOTIC EXPANSION - C - IL=L - L=0 - DO 100 I=1,IL - IF(PTD(I) .LE. TF(0)) THEN - IREF=DNINT(PTD(I)*20.D0) - REF=0.05D0*IREF - RES=PTD(I)-REF - TERM=1.D0 - PF0(I)=0.D0 - DO 70 K=0,6 - F=FV(K,IREF+1) - TS=F*TERM*FAC(K) - TERM=-TERM*RES - PF0(I)=PF0(I)+TS - 70 CONTINUE - ELSE - PF0(I)=PCE(I)*0.5D0 - ENDIF - IF(PTD(I) .LE. TF(1)) THEN - IREF=DNINT(PTD(I)*20.D0) - REF=0.05D0*IREF - RES=PTD(I)-REF - TERM1=1.D0 - PF1(I)=0.D0 - DO 80 K=0,6 - FI=FV(K+1,IREF+1) - TS1=FI*TERM1*FAC(K) - TERM1=-TERM1*RES - PF1(I)=PF1(I)+TS1 - 80 CONTINUE - ELSE - PF1(I)=PCE(I)*0.25D0/PTD(I) - ENDIF - IF(PTD(I) .LE. TF(2)) THEN - IREF=DNINT(PTD(I)*20.D0) - REF=0.05D0*IREF - RES=PTD(I)-REF - TERM2=1.D0 - PF2(I)=0.D0 - DO 90 K=0,6 - FII=FV(K+2,IREF+1) - TS2=FII*TERM2*FAC(K) - TERM2=-TERM2*RES - PF2(I)=PF2(I)+TS2 - 90 CONTINUE - ELSE - PF2(I)=PCE(I)*0.375D0/(PTD(I)*PTD(I)) - ENDIF - 100 CONTINUE - C - C CALCULATE (S||S) TYPE INTEGRALS - C - DO 110 I=1,IL - PF0(I)=2.D0*PI*PEXS(I)*PEXPN(I)*PF0(I) - PTD(I)=PF0(I) - PF1(I)=2.D0*PI*PEXS(I)*PEXPN(I)*PF1(I) - PF2(I)=2.D0*PI*PEXS(I)*PEXPN(I)*PF2(I) - 110 CONTINUE - C - DO 230 IC=ISC+1,NC - IPR=IC*ICD-ICD+1 - ISTART=IPR - DO 200 J=1,ICD - C - C CALCULATE (P||S) ESP INTEGRALS - C - IF((IAM(IPR,1) .EQ. 1) .AND. (IS .NE. IP)) THEN - DO 150 I=ISTART,NPR - IN=IPR+J-1 - IR=IRD(I)+ID(IRD(IN)) - IR2=ID(IRD(I))+IRD(IN) - IF(IR2 .LE. IR ) IR=IR2 - GO TO (120,130,140),IAM(IN,2) - 120 NAI2(I,J)=(PEWCX(IR)-CEN(IN,1))*PF1(IR)-PF2(IR)* - 1 (PEWCX(IR)-POTP1) - NAI(I,J)=(PEWCX(IR)-CEN(IN,1))*PF0(IR)-PF1(IR)* - 1 (PEWCX(IR)-POTP1) - GO TO 150 - 130 NAI2(I,J)=(PEWCY(IR)-CEN(IN,2))*PF1(IR)-PF2(IR)* - 1 (PEWCY(IR)-POTP2) - NAI(I,J)=(PEWCY(IR)-CEN(IN,2))*PF0(IR)-PF1(IR)* - 1 (PEWCY(IR)-POTP2) - GO TO 150 - 140 NAI2(I,J)=(PEWCZ(IR)-CEN(IN,3))*PF1(IR)-PF2(IR)* - 1 (PEWCZ(IR)-POTP3) - NAI(I,J)=(PEWCZ(IR)-CEN(IN,3))*PF0(IR)-PF1(IR)* - 1 (PEWCZ(IR)-POTP3) - 150 CONTINUE - ENDIF - C - C CALCULATE (P||P) ESP INTEGRALS - C - IF((IAM(IPR,1) .EQ. 1) .AND. (IS .NE. IP)) THEN - DO 190 I=ISTART,NPR - IN=IPR+J-1 - IR=IRD(I)+ID(IRD(IN)) - IR2=ID(IRD(I))+IRD(IN) - IF(IR2 .LE. IR ) IR=IR2 - GO TO (160,170,180),IAM(I,2) - 160 NAI(I,J)=(PEWCX(IR)-CEN(I,1))*NAI(I,J)-(PEWCX(IR)-P - 1OTP1)* NAI2(I,J) - IF(IAM(IN,2) .EQ. IAM(I,2)) NAI(I,J)=NAI(I,J)+PEXS( - 1IR)* 0.5D0*(PTD(IR)-PF1(IR)) - GO TO 190 - 170 NAI(I,J)=(PEWCY(IR)-CEN(I,2))*NAI(I,J)-(PEWCY(IR)-P - 1OTP2)* NAI2(I,J) - IF(IAM(IN,2) .EQ. IAM(I,2)) NAI(I,J)=NAI(I,J)+PEXS( - 1IR)* 0.5D0*(PTD(IR)-PF1(IR)) - GO TO 190 - 180 NAI(I,J)=(PEWCZ(IR)-CEN(I,3))*NAI(I,J)-(PEWCZ(IR)-P - 1OTP3)* NAI2(I,J) - IF(IAM(IN,2) .EQ. IAM(I,2)) NAI(I,J)=NAI(I,J)+PEXS( - 1IR)* 0.5D0*(PTD(IR)-PF1(IR)) - 190 CONTINUE - ENDIF - 200 CONTINUE - C - C FORM INTEGRALS OVER CONTRACTED FUNCTIONS - C - IPS=IC*ICD-ICD+1 - DO 220 I=IC,NC - JPS=I*ICD-ICD+1 - ESPI(I,IC)=0.D0 - DO 210 J=JPS,JPS+ICD-1 - DO 210 K=IPS,IPS+ICD-1 - ESPI(I,IC)=ESPI(I,IC)+CC(J)*CC(K)*NAI(J,K-IPS+1) - 210 CONTINUE - ES(IESP)=ES(IESP)+2.D0*CESPM(INDC(I),INDC(IC))*ESPI(I,IC) - 220 CONTINUE - ES(IESP)=ES(IESP)-CESPM(INDC(IC),INDC(IC))*ESPI(IC,IC) - 230 CONTINUE - C - C WRITE OUT RESTART INFORMATION EVERY NESP/10 POINTS - C - IF(MOD(IESP,NESP/IDN) .EQ. 0) THEN - OPEN(UNIT=15,FILE='ESP.DUMP',STATUS='UNKNOWN',FORM='UNFORMAT - 1TED') - JSTART=ISC*2 - WRITE(15) JSTART,IESP - DO 240 I=1,NESP - WRITE(15) ES(I) - 240 CONTINUE - CLOSE(15) - IDC=IDC+1 - WRITE(6,'(A,F6.2,A)') - 1'NAICAP DUMPED: ',100.D0/IDN*IDC,' PERCENT COMPLETE' - ENDIF - 250 CONTINUE - RETURN - END --- 0 ---- diff -cdN ../src.old//f2c_mopac.c ./f2c_mopac.c *** ../src.old//f2c_mopac.c --- ./f2c_mopac.c Fri Jan 27 15:27:35 1995 *************** *** 0 **** --- 1,38 ---- + #include + #include + #include + #include + #include + #include + #include + + real etime_(real tim_buf[2]) + { + static char first_call = 1 ; + static double start ; + struct time tim ; + struct date dat ; + double hrs, mins, secs, time ; + + gettime( &tim ) ; + getdate( &dat ) ; + hrs = (double)dat.da_day * 24.0 + (double)tim.ti_hour ; + mins = hrs * 60.0 + (double) tim.ti_min ; + secs = mins * 60.0 + (double) tim.ti_sec ; + time = secs + (double) tim.ti_hund / 100.0 ; + if( first_call ){ + first_call = 0 ; + start = time ; + } + tim_buf[0] = time - start ; + tim_buf[1] = 0 ; + return time - start ; + } + + void fdate_(char *buf, ftnlen len) + { + time_t t = time(NULL) ; + char * p = asctime(localtime(&t)) ; + + memcpy( buf, p, min( len, 24 ) ) ; + } Binary files ../src.old//f77pc and ./f77pc differ diff -cdN ../src.old//f77pc.c ./f77pc.c *** ../src.old//f77pc.c --- ./f77pc.c Thu Jan 26 15:22:15 1995 *************** *** 0 **** --- 1,102 ---- + #include + #include + + #define F2C "f2c" + #define GCC "gcc" + #define MAXCMD (31*1024) + + #ifndef EXIT_SUCCESS + #define EXIT_SUCCESS 0 + #endif + #ifndef EXIT_FAILURE + #define EXIT_FAILURE ~EXIT_SUCCESS + #endif + + int + FortranFile( char *p ) + { + p += strlen( p ) - 2 ; + return strcmp( p, ".f" ) == 0 || strcmp( p, ".F" ) == 0 ; + } + + int + FortranArg( char *p ) + { + return strcmp ( p, "-A" ) == 0 || strcmp ( p, "-p" ) == 0 || + strncmp( p, "-Nn", 3 ) == 0 || strncmp( p, "-T", 2 ) == 0 ; + } + + int + CommonArg( char *p ) + { + return strcmp( p, "-g" ) == 0 ; + } + + char * + MakeCName( char *p ) + { + char *c = malloc( strlen( p ) + 1 ) ; + + strcpy( c, p ) ; + c[ strlen( c ) - 1 ] = 'c' ; + return c ; + } + + int + RunCompiler( char **args ) + { + char cmd[ MAXCMD ] = "" ; + int i ; + + for( i = 0 ; args[ i ] != NULL ; i++ ){ + strcat( cmd, args[ i ] ) ; + if( args[ i+1 ] != NULL ) + strcat( cmd, " " ) ; + } + return system( cmd ) ; + } + + int + main( int argc, char *argv[] ) + { + char **ftn_fils ; + char **ftn_args ; + char **fin_args ; + int n_ftn_fils = 0 ; + int n_ftn_args = 1 ; + int n_fin_args = 1 ; + int i ; + + if( ( ftn_fils = calloc( sizeof( char * ), argc + 1 ) ) == NULL || + ( ftn_args = calloc( sizeof( char * ), argc + 1 ) ) == NULL || + ( fin_args = calloc( sizeof( char * ), argc + 1 ) ) == NULL ){ + perror( "Out of memory in f77 driver!\n" ) ; + return EXIT_FAILURE ; + } + ftn_args[0] = F2C ; + fin_args[0] = GCC ; + for( i = 1 ; i < argc ; i++ ){ + if( FortranFile( argv[i] ) ){ + ftn_fils[ n_ftn_fils++ ] = argv[i] ; + fin_args[ n_fin_args++ ] = MakeCName( argv[i] ) ; + } + else if( FortranArg( argv[i] ) ){ + ftn_args[ n_ftn_args++ ] = argv[i] ; + } + else if( CommonArg( argv[i] ) ){ + ftn_args[ n_ftn_args++ ] = argv[i] ; + fin_args[ n_fin_args++ ] = argv[i] ; + } + else { + fin_args[ n_fin_args++ ] = argv[i] ; + } + } + for( i = 0 ; i < n_ftn_fils ; i++ ){ + ftn_args[n_ftn_args] = ftn_fils[i] ; + if( RunCompiler( ftn_args ) != 0 ){ + fprintf( stderr, "Intermediate compiling %s\n", ftn_fils[i] ) ; + return EXIT_FAILURE ; + } + } + return RunCompiler( fin_args ) ; + } diff -cdN ../src.old//fdummy.f ./fdummy.f *** ../src.old//fdummy.f --- ./fdummy.f Mon Jan 30 15:45:15 1995 *************** *** 0 **** --- 1,20 ---- + SUBROUTINE GREENF + WRITE(6,10000) + RETURN + 10000 FORMAT(// + .' ************************************************************' + .' * GREEN FUNCTIONS I.P. CORRECTION IS NOT INCLUDED, SO *' + .' * GREENF WAS IGNORED *' + .' ************************************************************' + .//) + END + SUBROUTINE ESP + WRITE(6,10000) + RETURN + 10000 FORMAT(// + .' ************************************************************' + .' * ELECTROSTATIC POTENTIAL CODE NOT INCLUDED, SO *' + .' * ESP WAS IGNORED *' + .' ************************************************************' + .//) + END diff -cdN ../src.old//ffhpol.f ./ffhpol.f *** ../src.old//ffhpol.f Tue Apr 20 03:38:14 1993 --- ./ffhpol.f Wed Jan 25 17:26:58 1995 *************** *** 14,20 **** C C*********************************************************************** COMMON /CORE / CORE(107) ! COMMON /GEOM / GEO(3,NUMATM) COMMON /MOLKST/ NUMAT,NAT(NUMATM),NFIRST(NUMATM),NMIDLE(NUMATM), 1 NLAST(NUMATM),NORS,NELECS,NALPHA,NBETA, 2 NCLOSE,NOPEN,NDUMY,FRACT --- 14,20 ---- C C*********************************************************************** COMMON /CORE / CORE(107) ! COMMON /GEOM / GEO(3,NUMATM), XCOORD(3,NUMATM) COMMON /MOLKST/ NUMAT,NAT(NUMATM),NFIRST(NUMATM),NMIDLE(NUMATM), 1 NLAST(NUMATM),NORS,NELECS,NALPHA,NBETA, 2 NCLOSE,NOPEN,NDUMY,FRACT *************** *** 41,47 **** 1 DIPE4(3),APOLE4(6),BETAE4(9),GAMME4(6), 2 DIPDP(3),APOLDP(6),BETADP(9),GAMMDP(6), 3 DIP1P(3),DIP1M(3),DIP2P(3),DIP2M(3) ! DIMENSION IPTBD(6) DATA IPTBD /5,7,4,9,6,8/ C Energy: a.u. to kcal/mole AUTOKC = 23.061D+00*27.2107D+00 --- 41,47 ---- 1 DIPE4(3),APOLE4(6),BETAE4(9),GAMME4(6), 2 DIPDP(3),APOLDP(6),BETADP(9),GAMMDP(6), 3 DIP1P(3),DIP1M(3),DIP2P(3),DIP2M(3) ! DIMENSION IPTBD(6), GRAD(MAXPAR) DATA IPTBD /5,7,4,9,6,8/ C Energy: a.u. to kcal/mole AUTOKC = 23.061D+00*27.2107D+00 *************** *** 66,72 **** WRITE (6,10) EFVAL 10 FORMAT (//' APPLIED ELECTRIC FIELD MAGNITUDE: ',F15.5) SFE = 1.D00/EFVAL ! WRITE (6,20) 6.74834*ATPOL 20 FORMAT (//' ATOMIC CONTRIBUTION TO THE POLARIZABILITY: ',F15.6,/, 1 ' (IT IS ONLY APPLIED TO THE E4 RESULT)') C....................................................................... --- 66,72 ---- WRITE (6,10) EFVAL 10 FORMAT (//' APPLIED ELECTRIC FIELD MAGNITUDE: ',F15.5) SFE = 1.D00/EFVAL ! WRITE (6,20) 6.74834D0*ATPOL 20 FORMAT (//' ATOMIC CONTRIBUTION TO THE POLARIZABILITY: ',F15.6,/, 1 ' (IT IS ONLY APPLIED TO THE E4 RESULT)') C....................................................................... *************** *** 140,146 **** IVL = (ID*(ID+1))/2 ETERM = 2.5D00*HEAT0 - (4.D00/3.D00)*(HEAT1P + HEAT1M) 1 + (1.D00/12.0D00)*(HEAT2P + HEAT2M) ! APOLE4(IVL) = ETERM*SFE*SFE/AUTOKC + ATPOL*6.74834 C C BETA C --- 140,146 ---- IVL = (ID*(ID+1))/2 ETERM = 2.5D00*HEAT0 - (4.D00/3.D00)*(HEAT1P + HEAT1M) 1 + (1.D00/12.0D00)*(HEAT2P + HEAT2M) ! APOLE4(IVL) = ETERM*SFE*SFE/AUTOKC + ATPOL*6.74834D0 C C BETA C *************** *** 191,199 **** DO 140 JD = 1,IDM1 HNUCJ = 0.0D00 DO 90 I = 1,NUMAT ! HNUCJ = HNUCJ + EFVAL*GEO(JD,I)*CORE(NAT(I))*51.4257 90 CONTINUE ! HNUCJ = HNUCJ*23.061 DO 100 I = 1,3 EFIELD(I) = 0.0D00 100 CONTINUE --- 191,199 ---- DO 140 JD = 1,IDM1 HNUCJ = 0.0D00 DO 90 I = 1,NUMAT ! HNUCJ = HNUCJ + EFVAL*GEO(JD,I)*CORE(NAT(I))*51.4257D0 90 CONTINUE ! HNUCJ = HNUCJ*23.061D0 DO 100 I = 1,3 EFIELD(I) = 0.0D00 100 CONTINUE diff -cdN ../src.old//flepo.f ./flepo.f *** ../src.old//flepo.f Tue Apr 20 03:38:14 1993 --- ./flepo.f Tue Jan 17 12:25:46 1995 *************** *** 12,18 **** COMMON /PATH / LATOM,LPARAM,REACT(200) COMMON /GRADNT/ GRAD(MAXPAR),GNORM COMMON /MESAGE/ IFLEPO,ISCF ! COMMON /TIME / TIME0 COMMON /FMATRX/ HESINV(MAXPAR**2+MAXPAR*3+1), IDUMY(4) COMMON /SCFTYP/ EMIN, LIMSCF COMMON /TIMDMP/ TLEFT, TDUMP --- 12,21 ---- COMMON /PATH / LATOM,LPARAM,REACT(200) COMMON /GRADNT/ GRAD(MAXPAR),GNORM COMMON /MESAGE/ IFLEPO,ISCF ! C ***** Modified by Jiro Toyoda at 1994-05-25 ***** ! C COMMON /TIME / TIME0 ! COMMON /TIMEC / TIME0 ! C ***************************** at 1994-05-25 ***** COMMON /FMATRX/ HESINV(MAXPAR**2+MAXPAR*3+1), IDUMY(4) COMMON /SCFTYP/ EMIN, LIMSCF COMMON /TIMDMP/ TLEFT, TDUMP *************** *** 141,147 **** IPRT = 6 TDEL = 0.06D0 NRST = 30 ! SFACT = 1.5 DELL = 0.01D0 EINC = 0.3D0 IGG1 = 3 --- 144,150 ---- IPRT = 6 TDEL = 0.06D0 NRST = 30 ! SFACT = 1.5D0 DELL = 0.01D0 EINC = 0.3D0 IGG1 = 3 diff -cdN ../src.old//fmat.f ./fmat.f *** ../src.old//fmat.f Tue Apr 20 03:38:14 1993 --- ./fmat.f Wed Jan 25 16:06:58 1995 *************** *** 1,7 **** SUBROUTINE FMAT(FMATRX, NREAL, TSCF, TDER, DELDIP, HEAT) IMPLICIT DOUBLE PRECISION (A-H,O-Z) INCLUDE 'SIZES' ! COMMON /SYMOPS/ R(14,120), NSYM, IPO(NUMATM,120) DIMENSION FMATRX(*), DELDIP(3,*) *********************************************************************** * --- 1,7 ---- SUBROUTINE FMAT(FMATRX, NREAL, TSCF, TDER, DELDIP, HEAT) IMPLICIT DOUBLE PRECISION (A-H,O-Z) INCLUDE 'SIZES' ! COMMON /SYMOPS/ R(14,120), NSYM, IPO(NUMATM,120), NENT DIMENSION FMATRX(*), DELDIP(3,*) *********************************************************************** * *************** *** 27,33 **** COMMON /DENSTY/ P(MPACK),PDUMY(2,MPACK) COMMON /TIMDMP/ TLEFT, TDUMP COMMON /ATMASS/ ATMASS(NUMATM) ! COMMON /TIME / TIME0 COMMON /CORE / CORE(107) COMMON /MOLKST/ NUMAT,NAT(NUMATM),NFIRST(NUMATM),NMIDLE(NUMATM), 1 NLAST(NUMATM), NORBS, NELECS,NALPHA,NBETA, --- 27,36 ---- COMMON /DENSTY/ P(MPACK),PDUMY(2,MPACK) COMMON /TIMDMP/ TLEFT, TDUMP COMMON /ATMASS/ ATMASS(NUMATM) ! C ***** Modified by Jiro Toyoda at 1994-05-25 ***** ! C COMMON /TIME / TIME0 ! COMMON /TIMEC / TIME0 ! C ***************************** at 1994-05-25 ***** COMMON /CORE / CORE(107) COMMON /MOLKST/ NUMAT,NAT(NUMATM),NFIRST(NUMATM),NMIDLE(NUMATM), 1 NLAST(NUMATM), NORBS, NELECS,NALPHA,NBETA, diff -cdN ../src.old//fock2.f ./fock2.f *** ../src.old//fock2.f Tue Apr 20 03:38:14 1993 --- ./fock2.f Wed Jan 25 17:10:06 1995 *************** *** 3,9 **** IMPLICIT DOUBLE PRECISION (A-H,O-Z) INCLUDE 'SIZES' DIMENSION F(*), PTOT(*), WJ(*), WK(*), NFIRST(*), NMIDLE(*), ! 1 NLAST(*), P(*), W(*) DOUBLE PRECISION WJ,WK C*********************************************************************** C --- 3,9 ---- IMPLICIT DOUBLE PRECISION (A-H,O-Z) INCLUDE 'SIZES' DIMENSION F(*), PTOT(*), WJ(*), WK(*), NFIRST(*), NMIDLE(*), ! 1 NLAST(*), P(*), W(*), NAT(*) DOUBLE PRECISION WJ,WK C*********************************************************************** C diff -cdN ../src.old//force.dat ./force.dat *** ../src.old//force.dat --- ./force.dat Thu Jan 26 14:22:19 1995 *************** *** 0 **** --- 1,65 ---- + FORCE + TEST FOR FORCE CALCULATION + ROOTS SHOULD BE WITHIN ONE CM**(-1) OF 1210, 1215, 1490, 2114, 3256, 3302. + H 0.000000 0 0.000000 0 0.000000 0 0 0 0 -0.0009 + C 1.106143 1 0.000000 0 0.000000 0 1 0 0 0.2920 + H 1.106078 1 113.047446 1 0.000000 0 2 1 0 -0.0008 + O 1.216552 1 123.459523 1 180.002569 1 2 1 3 -0.2903 + 0 0.000000 0 0.000000 0 0.000000 0 0 0 0 + T=3 FORCE NOINTER NOXYZ SYMMETRY + FORCE CALCULATION OF FORMALDEHYDE + HIGHEST FREQUENCY SHOULD BE 3303 CM(-1) + XX 0.000000 0 0.000000 0 0.000000 0 0 0 0 + H 1.000000 0 0.000000 0 0.000000 0 1 0 0 -0.0010 + C 1.106004 1 180.000000 0 0.000000 0 2 1 0 0.2922 + H 1.106004 0 112.940520 1 180.000000 0 3 2 1 -0.0010 + O 1.216533 1 123.529882 1 180.000000 0 3 2 4 -0.2902 + XX 0.970000 1 118.281126 1 180.000000 0 3 2 4 + 0 0.000000 0 0.000000 0 0.000000 0 0 0 0 + 3, 1, 4, + + t=1h RESTART FORCE NOINTER NOXYZ SYMMETRY + FORCE CALCULATION OF FORMALDEHYDE + HIGHEST FREQUENCY SHOULD BE 3303 CM(-1) + XX 0.000000 0 0.000000 0 0.000000 0 0 0 0 + H 1.000000 0 0.000000 0 0.000000 0 1 0 0 -0.0010 + C 1.106004 1 180.000000 0 0.000000 0 2 1 0 0.2922 + H 1.106004 0 112.940520 1 180.000000 0 3 2 1 -0.0010 + O 1.216533 1 123.529882 1 180.000000 0 3 2 4 -0.2902 + XX 0.970000 1 118.281126 1 180.000000 0 3 2 4 + 0 0.000000 0 0.000000 0 0.000000 0 0 0 0 + 3, 1, 4, + + FORCE ISOTOPE thermo(298,298) rot=5 + FORCE CALCULATION ON ETHYL RADICAL (NON-VARIATIONAL) + HIGHEST FREQUENCY SHOULD BE 3450 +/- 1.0 CM(-1) + C 0.000000 0 0.000000 0 0.000000 0 0 0 0 + C 1.479146 1 0.000000 0 0.000000 0 1 0 0 + H 1.109475 1 111.328433 1 0.000000 0 2 1 0 + H 1.109470 1 111.753160 1 120.288410 1 2 1 3 + H 1.109843 1 110.103163 1 240.205278 1 2 1 3 + H 1.082055 1 121.214083 1 38.110989 1 1 2 3 + H 1.081797 1 121.521232 1 217.450268 1 1 2 3 + 0 0.000000 0 0.000000 0 0.000000 0 0 0 0 + T=40 FORCE + FORCE CALCULATION ON ETHYL RADICAL (NON-VARIATIONAL) + HIGHEST FREQUENCY SHOULD BE 3450 +/- 1.0 CM(-1) + C 0.000000 0 0.000000 0 0.000000 0 0 0 0 + C 1.479146 1 0.000000 0 0.000000 0 1 0 0 + H 1.109475 1 111.328433 1 0.000000 0 2 1 0 + H 1.109470 1 111.753160 1 120.288410 1 2 1 3 + H 1.109843 1 110.103163 1 240.205278 1 2 1 3 + H 1.082055 1 121.214083 1 38.110989 1 1 2 3 + H 1.081797 1 121.521232 1 217.450268 1 1 2 3 + 0 0.000000 0 0.000000 0 0.000000 0 0 0 0 + t=1d RESTART FORCE + FORCE CALCULATION ON ETHYL RADICAL (NON-VARIATIONAL) + HIGHEST FREQUENCY SHOULD BE 3450 +/-1.0 CM(-1) + C 0.000000 0 0.000000 0 0.000000 0 0 0 0 + C 1.479146 1 0.000000 0 0.000000 0 1 0 0 + H 1.109475 1 111.328433 1 0.000000 0 2 1 0 + H 1.109470 1 111.753160 1 120.288410 1 2 1 3 + H 1.109843 1 110.103163 1 240.205278 1 2 1 3 + H 1.082055 1 121.214083 1 38.110989 1 1 2 3 + H 1.081797 1 121.521232 1 217.450268 1 1 2 3 + 0 0.000000 0 0.000000 0 0.000000 0 0 0 0 diff -cdN ../src.old//force.f ./force.f *** ../src.old//force.f Tue Apr 20 03:38:14 1993 --- ./force.f Wed Jan 25 16:06:44 1995 *************** *** 14,22 **** COMMON /ELEMTS/ ELEMNT(107) COMMON /LAST / LAST COMMON /MESAGE/ IFLEPO,ISCF ! COMMON /SYMOPS/ R(14,120), NSYM, IPO(NUMATM,120) COMMON /SIMBOL/ SIMBOL(MAXPAR) ! COMMON /GEOM / GEO(3,NUMATM) COMMON /COORD / COORD(3,NUMATM) *********************************************************************** * --- 14,22 ---- COMMON /ELEMTS/ ELEMNT(107) COMMON /LAST / LAST COMMON /MESAGE/ IFLEPO,ISCF ! COMMON /SYMOPS/ R(14,120), NSYM, IPO(NUMATM,120), NENT COMMON /SIMBOL/ SIMBOL(MAXPAR) ! COMMON /GEOM / GEO(3,NUMATM), XCOORD(3,NUMATM) COMMON /COORD / COORD(3,NUMATM) *********************************************************************** * diff -cdN ../src.old//freqcy.f ./freqcy.f *** ../src.old//freqcy.f Tue Apr 20 03:38:16 1993 --- ./freqcy.f Wed Jan 25 17:22:27 1995 *************** *** 17,28 **** 1 NLAST(NUMATM), NORBS, NELECS,NALPHA,NBETA, 2 NCLOSE,NOPEN,NDUMY,FRACT COMMON /NLLCOM/ FMAT2D(2*MAXPAR**2), VEC(MAXPAR**2) ! COMMON /SYMOPS/ R(14,120), NSYM, IPO(NUMATM,120) COMMON /ATMASS/ ATMASS(NUMATM) COMMON /KEYWRD/ KEYWRD COMMON /SCRACH/ OLDF(MAXPAR**2) CHARACTER KEYWRD*241 DIMENSION WTMASS(MAXPAR), SHIFT(6), SEC(MAXPAR**2) EQUIVALENCE (SEC,OLDF) SAVE FACT DATA FACT/6.023D23/ --- 17,32 ---- 1 NLAST(NUMATM), NORBS, NELECS,NALPHA,NBETA, 2 NCLOSE,NOPEN,NDUMY,FRACT COMMON /NLLCOM/ FMAT2D(2*MAXPAR**2), VEC(MAXPAR**2) ! COMMON /SYMOPS/ R(14,120), NSYM, IPO(NUMATM,120), NENT COMMON /ATMASS/ ATMASS(NUMATM) COMMON /KEYWRD/ KEYWRD COMMON /SCRACH/ OLDF(MAXPAR**2) + COMMON /WORK1 / DUMMY1(NPULAY*4), DUMMY2(NPULAY*2), + . DUMMY3(NPULAY*2), ALBAND(NPULAY*13) + CHARACTER KEYWRD*241 DIMENSION WTMASS(MAXPAR), SHIFT(6), SEC(MAXPAR**2) + COMPLEX SEC, VEC EQUIVALENCE (SEC,OLDF) SAVE FACT DATA FACT/6.023D23/ diff -cdN ../src.old//geometry.dat ./geometry.dat *** ../src.old//geometry.dat --- ./geometry.dat Thu Jan 26 14:22:19 1995 *************** *** 0 **** --- 1,232 ---- + SYMMETRY geo-ok ef + GEOMETRY OPTIMIZATION OF C2H4 USING EIGENVECTOR FOLLOWING + FINAL HEAT OF FORMATION SHOULD BE 15.405 KCAL USING 9 SCF'S + C 0.000000 0 0.000000 0 0.000000 0 0 0 0 -0.0920 + C 0.700000 1 0.000000 0 0.000000 0 1 0 0 -0.0930 + H 1.100000 1 120.000000 1 0.000000 0 2 1 0 0.0462 + H 1.100000 0 120.000000 0 180.000000 0 2 1 3 0.0462 + H 1.100000 0 120.000000 0 0.000000 0 1 2 3 0.0461 + H 1.100000 0 120.000000 0 180.000000 0 1 2 3 0.0465 + 0 0.000000 0 0.000000 0 0.000000 0 0 0 0 + 3, 1, 4, + 3, 1, 5, + 3, 1, 6, + 3, 2, 4, + 3, 2, 5, + 3, 2, 6, + + + GEOMETRY OPTIMIZATION OF CH3 USING DFP (NON-VARIATIONALLY OPTIMIZED) + HEAT OF FORMATION SHOULD BE 25.796 + C 0.000000 0 0.000000 0 0.000000 0 0 0 0 + H 1.000000 1 0.000000 0 0.000000 0 0 0 0 + H 1.400000 1 110.000000 1 0.000000 0 1 2 0 + H 1.200000 1 120.000000 0 180.000000 0 1 2 3 + 0 0.000000 0 0.000000 0 0.000000 0 0 0 0 + NLLSQ SYMMETRY DUMP=6 + GRADIENT MINIMIZATION OF C2H4 USING NLLSQ + FINAL HEAT OF FORMATION SHOULD BE 15.405 KCAL IN 24 SCF'S + C 0.000000 0 0.000000 0 0.000000 0 0 0 0 -0.0920 + C 1.300000 1 0.000000 0 0.000000 0 1 0 0 -0.0930 + H 1.100000 1 120.000000 1 0.000000 0 2 1 0 0.0462 + H 1.100000 0 120.000000 0 180.000000 0 2 1 3 0.0462 + H 1.100000 0 120.000000 0 0.000000 0 1 2 3 0.0461 + H 1.100000 0 120.000000 0 180.000000 0 1 2 3 0.0465 + 0 0.000000 0 0.000000 0 0.000000 0 0 0 0 + 3, 1, 4, + 3, 1, 5, + 3, 1, 6, + 3, 2, 4, + 3, 2, 5, + 3, 2, 6, + + PRECISE SYMMETRY + REACTION PATH, C=O STRETCH + HEAT OF FORMATION SHOULD BE -32.88, -32.87, -32.65, -32.18, -30.56, -28.12 + XX 0.000000 0 0.000000 0 0.000000 0 0 0 0 + H 1.000000 0 0.000000 0 0.000000 0 1 0 0 -0.0010 + C 1.106004 1 180.000000 0 0.000000 0 2 1 0 0.2922 + H 1.106004 0 112.940520 1 180.000000 0 3 2 1 -0.0010 + O 1.216533 -1 123.529882 1 180.000000 0 3 2 4 -0.2902 + XX 0.970000 1 118.281126 1 180.000000 0 3 2 4 + 0 0.000000 0 0.000000 0 0.000000 0 0 0 0 + 3, 1, 4, + + 1.22 1.23 1.24 1.26 1.28 + + BAR=0.05 SADDLE + SADDLE CALCULATION, CH2O - HCOH + FINAL HEAT OF FORMATION SHOULD BE MORE THAN 75 KCAL/MOL + XX 0.000000 0 0.000000 0 0.000000 0 0 0 0 + O 1.008000 1 0.000000 0 0.000000 0 1 0 0 -0.2904 + C 1.217034 1 97.664390 1 0.000000 0 2 1 0 0.2921 + H 1.105388 1 123.492803 1 0.000000 1 3 2 1 -0.0008 + H 1.305403 1 80.509198 1 180.014148 1 3 2 1 -0.0008 + XX 0.958000 1 117.593577 1 180.000000 1 3 2 4 + 0 0.000000 0 0.000000 0 0.000000 0 0 0 0 + XX 0.000000 0 0.000000 0 0.000000 0 0 0 0 + O 1.008000 1 0.000000 0 0.000000 0 1 0 0 -0.2115 + C 1.299808 1 107.868467 1 0.000000 0 2 1 0 0.0071 + H 1.109933 1 111.309147 1 0.000000 1 3 2 1 -0.0137 + H 1.886033 1 27.738198 1 180.000000 1 3 2 1 0.2181 + XX 0.958000 1 117.593577 1 180.000000 1 3 2 4 + 0 0.000000 0 0.000000 0 0.000000 0 0 0 0 + XYZ BAR=0.2 SADDLE + SADDLE CALCULATION, CH2O - HCOH + Heat of formation should be 75.7 Kcal/mol, gradient: < 10. + XX 0.000000 0 0.000000 0 0.000000 0 0 0 0 + O 1.008000 1 0.000000 0 0.000000 0 1 0 0 -0.2904 + C 1.217034 1 97.664390 1 0.000000 0 2 1 0 0.2921 + H 1.105388 1 123.492803 1 0.000000 1 3 2 1 -0.0008 + H 1.305403 1 100.509198 1 180.014148 1 3 2 1 -0.0008 + XX 0.958000 1 117.593577 1 180.000000 1 3 2 4 + 0 0.000000 0 0.000000 0 0.000000 0 0 0 0 + XX 0.000000 0 0.000000 0 0.000000 0 0 0 0 + O 1.008000 1 0.000000 0 0.000000 0 1 0 0 -0.2115 + C 1.299808 1 107.868467 1 0.000000 0 2 1 0 0.0071 + H 1.109933 1 111.309147 1 0.000000 1 3 2 1 -0.0137 + H 1.886033 1 27.738198 1 180.000000 1 3 2 1 0.2181 + XX 0.938000 1 116.447661 1 180.000000 1 3 2 4 + 0 0.000000 0 0.000000 0 0.000000 0 0 0 0 + PRECISE SYMMETRY POINT=6 STEP=0.01 + REACTION PATH, C=O STRETCH + HEAT OF FORMATION SHOULD BE -32.83, -32.87, -32.65, -32.18, -31.48, -30.56 + XX 0.000000 0 0.000000 0 0.000000 0 0 0 0 + H 1.000000 0 0.000000 0 0.000000 0 1 0 0 -0.0010 + C 1.106004 1 180.000000 0 0.000000 0 2 1 0 0.2922 + H 1.106004 0 112.940520 1 180.000000 0 3 2 1 -0.0010 + O 1.21 -1 123.529882 1 180.000000 0 3 2 4 -0.2902 + XX 0.970000 1 118.281126 1 180.000000 0 3 2 4 + 0 0.000000 0 0.000000 0 0.000000 0 0 0 0 + 3, 1, 4, + + SYMMETRY STEP1=0.02 STEP2=1.0 POINT1=10 POINT2=11 + REACTION PATH, C=O STRETCH + + O + C 1.2 1 + H 0.9 -1 117 -1 + H 0.9 0 130 0 180 0 2 1 3 + + 3 1 4 + 3 2 4 + + T=0.7 SYMMETRY + GEOMETRY OPTIMIZATION OF C2H4 USING DFP + + C 0.000000 0 0.000000 0 0.000000 0 0 0 0 -0.0920 + C 1.300000 1 0.000000 0 0.000000 0 1 0 0 -0.0930 + H 1.100000 1 120.000000 1 0.000000 0 2 1 0 0.0462 + H 1.100000 0 120.000000 0 180.000000 0 2 1 3 0.0462 + H 1.100000 0 120.000000 0 0.000000 0 1 2 3 0.0461 + H 1.100000 0 120.000000 0 180.000000 0 1 2 3 0.0465 + 0 0.000000 0 0.000000 0 0.000000 0 0 0 0 + 3, 1, 4, + 3, 1, 5, + 3, 1, 6, + 3, 2, 4, + 3, 2, 5, + 3, 2, 6, + + t=1h RESTART SYMMETRY + GEOMETRY OPTIMIZATION OF C2H4 USING DFP + FINAL HEAT OF FORMATION SHOULD BE 15.405 KCAL IN 8 SCF'S + C 0.000000 0 0.000000 0 0.000000 0 0 0 0 -0.0920 + C 1.300000 1 0.000000 0 0.000000 0 1 0 0 -0.0930 + H 1.100000 1 120.000000 1 0.000000 0 2 1 0 0.0462 + H 1.100000 0 120.000000 0 180.000000 0 2 1 3 0.0462 + H 1.100000 0 120.000000 0 0.000000 0 1 2 3 0.0461 + H 1.100000 0 120.000000 0 180.000000 0 1 2 3 0.0465 + 0 0.000000 0 0.000000 0 0.000000 0 0 0 0 + 3, 1, 4, + 3, 1, 5, + 3, 1, 6, + 3, 2, 4, + 3, 2, 5, + 3, 2, 6, + + T=3 NLLSQ SYMMETRY + GRADIENT MINIMIZATION OF C2H4 USING NLLSQ + + C 0.000000 0 0.000000 0 0.000000 0 0 0 0 -0.0920 + C 1.300000 1 0.000000 0 0.000000 0 1 0 0 -0.0930 + H 1.100000 1 120.000000 1 0.000000 0 2 1 0 0.0462 + H 1.100000 0 120.000000 0 180.000000 0 2 1 3 0.0462 + H 1.100000 0 120.000000 0 0.000000 0 1 2 3 0.0461 + H 1.100000 0 120.000000 0 180.000000 0 1 2 3 0.0465 + 0 0.000000 0 0.000000 0 0.000000 0 0 0 0 + 3, 1, 4, + 3, 1, 5, + 3, 1, 6, + 3, 2, 4, + 3, 2, 5, + 3, 2, 6, + + t=1d RESTART NLLSQ SYMMETRY + GRADIENT MINIMIZATION OF C2H4 USING NLLSQ + FINAL HEAT OF FORMATION SHOULD BE 15.405 KCAL + C 0.000000 0 0.000000 0 0.000000 0 0 0 0 -0.0920 + C 1.300000 1 0.000000 0 0.000000 0 1 0 0 -0.0930 + H 1.100000 1 120.000000 1 0.000000 0 2 1 0 0.0462 + H 1.100000 0 120.000000 0 180.000000 0 2 1 3 0.0462 + H 1.100000 0 120.000000 0 0.000000 0 1 2 3 0.0461 + H 1.100000 0 120.000000 0 180.000000 0 1 2 3 0.0465 + 0 0.000000 0 0.000000 0 0.000000 0 0 0 0 + 3, 1, 4, + 3, 1, 5, + 3, 1, 6, + 3, 2, 4, + 3, 2, 5, + 3, 2, 6, + + T=1.5 SIGMA SYMMETRY + GRADIENT MINIMIZATION OF C2H4 USING SIGMA, DONE WITH RESTARTS + (SHOULD TAKE ABOUT 12 SCF CALCULATIONS) + C 0.000000 0 0.000000 0 0.000000 0 0 0 0 -0.0920 + C 1.300000 1 0.000000 0 0.000000 0 1 0 0 -0.0930 + H 1.100000 1 120.000000 1 0.000000 0 2 1 0 0.0462 + H 1.100000 0 120.000000 0 180.000000 0 2 1 3 0.0462 + H 1.100000 0 120.000000 0 0.000000 0 1 2 3 0.0461 + H 1.100000 0 120.000000 0 180.000000 0 1 2 3 0.0465 + 0 0.000000 0 0.000000 0 0.000000 0 0 0 0 + 3, 1, 4, + 3, 1, 5, + 3, 1, 6, + 3, 2, 4, + 3, 2, 5, + 3, 2, 6, + + RESTART SIGMA SYMMETRY t=60m + GRADIENT MINIMIZATION OF C2H4 USING SIGMA, DONE WITH RESTARTS + FINAL HEAT OF FORMATION SHOULD BE 15.405 KCAL 13 SCF CALC'NS + C 0.000000 0 0.000000 0 0.000000 0 0 0 0 -0.0920 + C 1.300000 1 0.000000 0 0.000000 0 1 0 0 -0.0930 + H 1.100000 1 120.000000 1 0.000000 0 2 1 0 0.0462 + H 1.100000 0 120.000000 0 180.000000 0 2 1 3 0.0462 + H 1.100000 0 120.000000 0 0.000000 0 1 2 3 0.0461 + H 1.100000 0 120.000000 0 180.000000 0 1 2 3 0.0465 + 0 0.000000 0 0.000000 0 0.000000 0 0 0 0 + 3, 1, 4, + 3, 1, 5, + 3, 1, 6, + 3, 2, 4, + 3, 2, 5, + 3, 2, 6, + + IRC=1 DRC=3.0 T=30 KINETIC=10 + DRC/IRC STARTING FROM INITIAL GEOMETRY + + C 0.000000 0 0.000000 0 0.000000 0 0 0 0 -0.0902 + H 1.078283 1 0.000000 0 0.000000 0 1 0 0 0.0302 + H 1.078224 1 120.066593 1 0.000000 0 1 2 0 0.0301 + H 1.078207 1 120.000000 0 180.000000 0 1 2 3 0.0300 + 0 0.000000 0 0.000000 0 0.000000 0 0 0 0 + RESTART DRC=3 T=10 + DRC/IRC STARTING FROM INITIAL GEOMETRY + + C 0.000000 0 0.000000 0 0.000000 0 0 0 0 -0.0902 + H 1.078283 1 0.000000 0 0.000000 0 1 0 0 0.0302 + H 1.078224 1 120.066593 1 0.000000 0 1 2 0 0.0301 + H 1.078207 1 120.000000 0 180.000000 0 1 2 3 0.0300 + 0 0.000000 0 0.000000 0 0.000000 0 0 0 0 + diff -cdN ../src.old//geout.f ./geout.f *** ../src.old//geout.f Tue Apr 20 03:38:16 1993 --- ./geout.f Tue Jan 17 15:32:32 1995 *************** *** 7,13 **** * FROM ANY POINT IN THE PROGRAM AND DOES NOT AFFECT ANYTHING. * ********************************************************************** ! COMMON /GEOM / GEO(3,NUMATM) COMMON /GEOKST/ NATOMS,LABELS(NUMATM), 1NA(NUMATM),NB(NUMATM),NC(NUMATM) COMMON /GEOVAR/ NVAR,LOC(2,MAXPAR),IDUMY,XPARAM(MAXPAR) --- 7,13 ---- * FROM ANY POINT IN THE PROGRAM AND DOES NOT AFFECT ANYTHING. * ********************************************************************** ! COMMON /GEOM / GEO(3,NUMATM), XCOORD(3,NUMATM) COMMON /GEOKST/ NATOMS,LABELS(NUMATM), 1NA(NUMATM),NB(NUMATM),NC(NUMATM) COMMON /GEOVAR/ NVAR,LOC(2,MAXPAR),IDUMY,XPARAM(MAXPAR) diff -cdN ../src.old//geoutg.f ./geoutg.f *** ../src.old//geoutg.f Tue Apr 20 03:38:16 1993 --- ./geoutg.f Tue Jan 17 15:32:27 1995 *************** *** 7,13 **** COMMON /SIMBOL/ SIMBOL(MAXPAR) COMMON /GEOSYM/ NDEP,LOCPAR(MAXPAR),IDEPFN(MAXPAR),LOCDEP(MAXPAR) COMMON /ATOMTX/ LTXT, TXTATM(NUMATM) ! COMMON /GEOM / GEO(3,NUMATM) ************************************************************************ * * GEOUTG WRITES OUT THE GEOMETRY IN GAUSSIAN-8X STYLE --- 7,13 ---- COMMON /SIMBOL/ SIMBOL(MAXPAR) COMMON /GEOSYM/ NDEP,LOCPAR(MAXPAR),IDEPFN(MAXPAR),LOCDEP(MAXPAR) COMMON /ATOMTX/ LTXT, TXTATM(NUMATM) ! COMMON /GEOM / GEO(3,NUMATM), XCOORD(3,NUMATM) ************************************************************************ * * GEOUTG WRITES OUT THE GEOMETRY IN GAUSSIAN-8X STYLE diff -cdN ../src.old//getgeo.f ./getgeo.f *** ../src.old//getgeo.f Tue Apr 20 03:38:16 1993 --- ./getgeo.f Thu Jan 26 09:53:40 1995 *************** *** 27,33 **** COMMON /ATMASS/ ATMASS(NUMATM) COMMON /ATOMTX/ LTXT, TXTATM(NUMATM) COMMON /KEYWRD/ KEYWRD ! DIMENSION ISTART(40), XYZ(3,NUMATM), VALUE(4) LOGICAL LEADSP, IRCDRC CHARACTER KEYWRD*241, TXTATM*8, SIMBOL*10, LTXT*1 CHARACTER ELEMNT(107)*2, LINE*80, SPACE*1, NINE*1,ZERO*1, --- 27,33 ---- COMMON /ATMASS/ ATMASS(NUMATM) COMMON /ATOMTX/ LTXT, TXTATM(NUMATM) COMMON /KEYWRD/ KEYWRD ! DIMENSION ISTART(40), XYZ(3,NUMATM), VALUE(40) LOGICAL LEADSP, IRCDRC CHARACTER KEYWRD*241, TXTATM*8, SIMBOL*10, LTXT*1 CHARACTER ELEMNT(107)*2, LINE*80, SPACE*1, NINE*1,ZERO*1, diff -cdN ../src.old//gover.f ./gover.f *** ../src.old//gover.f Tue Apr 20 03:38:16 1993 --- ./gover.f Tue Jan 17 15:01:13 1995 *************** *** 79,92 **** IF((ADB*R).LT.90.D0) THEN ABN=1.0D0 GO TO(50,10,20,30),IS ! 10 ABN=2.*TOMB*Z(I,K)*SQRT(Z(J,L))/AMB GO TO 50 ! 20 ABN=-2.*TOMB*Z(J,L)*SQRT(Z(I,K))/AMB GO TO 50 30 ABN=-ADB*TOMB IF(NAT.EQ.NBT) ABN=ABN+0.5D0 40 ABN=4.0D0*ABN*SQRT(APB)/AMB ! 50 S(K,L)=SQRT((2.*SQRT(APB)/AMB)**3)*EXP(-ADB*R)*ABN ENDIF 60 CONTINUE SG(KA,KB)=0.0D0 --- 79,93 ---- IF((ADB*R).LT.90.D0) THEN ABN=1.0D0 GO TO(50,10,20,30),IS ! 10 ABN=2.D0*TOMB*Z(I,K)*SQRT(Z(J,L))/AMB GO TO 50 ! 20 ABN=-2.D0*TOMB*Z(J,L)*SQRT(Z(I,K))/AMB GO TO 50 30 ABN=-ADB*TOMB IF(NAT.EQ.NBT) ABN=ABN+0.5D0 40 ABN=4.0D0*ABN*SQRT(APB)/AMB ! 50 S(K,L)=SQRT((2.D0*SQRT(APB)/AMB)**3)*EXP(-ADB*R)* ! . ABN ENDIF 60 CONTINUE SG(KA,KB)=0.0D0 diff -cdN ../src.old//greenf.f ./greenf.f *** ../src.old//greenf.f Tue Apr 20 03:38:16 1993 --- ./greenf.f Mon Jan 30 15:39:10 1995 *************** *** 12,17 **** --- 12,18 ---- COMMON/DOD1/NMUX,LM6,LM7 COMMON /CHANEL/ IFILES(30) EQUIVALENCE(IW,IFILES(6)) + * IW=6 WRITE(IW,10) 10 FORMAT(///) *************** *** 105,111 **** * NLAST(NUMATM),NORBS,NELECS,NALPHA,NBETA,NCLOSE,NOPEN, * NDUMY,FRACT CHARACTER LINE*80 ! DIMENSION VALUE(3) NRA=6 NAMB=NORBS-NCLOSE READ(5,'(A)') LINE --- 106,112 ---- * NLAST(NUMATM),NORBS,NELECS,NALPHA,NBETA,NCLOSE,NOPEN, * NDUMY,FRACT CHARACTER LINE*80 ! DIMENSION VALUE(40) NRA=6 NAMB=NORBS-NCLOSE READ(5,'(A)') LINE *************** *** 149,156 **** COMMON/WMATRX/W(N2ELEC),WK(N2ELEC) COMMON/CIPARM/ICI1,ICI2,IOUT2 COMMON/DOD1/NMUX,LM6,LM7 ! PARAMETER (IGREEN=600000) ! COMMON/FMCOM/X(600000) COMMON /CHANEL/ IFILES(30) EQUIVALENCE(IW,IFILES(6)) IF(MEMORY.GT.IGREEN)THEN --- 150,156 ---- COMMON/WMATRX/W(N2ELEC),WK(N2ELEC) COMMON/CIPARM/ICI1,ICI2,IOUT2 COMMON/DOD1/NMUX,LM6,LM7 ! COMMON/FMCOM/X(IGREEN) COMMON /CHANEL/ IFILES(30) EQUIVALENCE(IW,IFILES(6)) IF(MEMORY.GT.IGREEN)THEN *************** *** 657,663 **** GO TO 170 190 AS1=AS1+(2.D0*P(NUMB)-P(NUMB1))* 1(2.D0*P(NUMB2)-P(NUMB3))*P(NUMB4)/ ! 2((EIG(J)+EIG(I)-EIG(M)-EIG(N))*(EIG(K)+EIG(I)-EIG(M2)-EIG(N))) 200 CONTINUE AS1=-AS1 DO 400 M=KYR1,KYR2 --- 657,663 ---- GO TO 170 190 AS1=AS1+(2.D0*P(NUMB)-P(NUMB1))* 1(2.D0*P(NUMB2)-P(NUMB3))*P(NUMB4)/ ! 2((EIG(J)+EIG(I)-EIG(M)-EIG(N))*(EIG(K)+EIG(I)-EIG(M)-EIG(N))) 200 CONTINUE AS1=-AS1 DO 400 M=KYR1,KYR2 *************** *** 948,954 **** C================================================================= C SUBROUTINE CSUM(P,NDIS,EP) ! IMPLICIT REAL*8(A-H,O-Z) ************************************************************ * CALCULATION 'CI' VALUES FOR GREEN'S FUNCTION METHOD * * SUBROUTINE WRITTEN BY DR. DAVID DANOVICH, DEPARTMENT OF * --- 948,954 ---- C================================================================= C SUBROUTINE CSUM(P,NDIS,EP) ! IMPLICIT DOUBLE PRECISION (A-H,O-Z) ************************************************************ * CALCULATION 'CI' VALUES FOR GREEN'S FUNCTION METHOD * * SUBROUTINE WRITTEN BY DR. DAVID DANOVICH, DEPARTMENT OF * *************** *** 958,964 **** INCLUDE 'SIZES' DIMENSION P(*) COMMON/DOD/ITL(200),IT(200) ! COMMON/VECTOR/C(MORB2),EIG(MAXORB) COMMON/PEREM/NYR,IY,IGGV,IGGW COMMON/CSUC/CS1,CS2,CS3,CS4,CS5,CS6 KYR2=NYR+IGGV --- 958,964 ---- INCLUDE 'SIZES' DIMENSION P(*) COMMON/DOD/ITL(200),IT(200) ! COMMON/VECTOR/C(MORB2),EIG(MAXORB),CBETA(MORB2),EIGBET(MAXORB) COMMON/PEREM/NYR,IY,IGGV,IGGW COMMON/CSUC/CS1,CS2,CS3,CS4,CS5,CS6 KYR2=NYR+IGGV *************** *** 1979,1985 **** COMMON/DSMD/DS1,DS2,DS3,DS4,DS5,DS6 COMMON/SUMA/SU2R,EPS,SUM1,SUM2 COMMON/VECTOR/C(MORB2),EIG(MAXORB),CBETA(MORB2),EIGB(MAXORB) ! DIMENSION VALUE(10) CHARACTER LINE*80 WRITE(6,1) INTSO,NORBS 1 FORMAT(//5X,'number of nonzero integrals =',I10,5X, --- 1979,1985 ---- COMMON/DSMD/DS1,DS2,DS3,DS4,DS5,DS6 COMMON/SUMA/SU2R,EPS,SUM1,SUM2 COMMON/VECTOR/C(MORB2),EIG(MAXORB),CBETA(MORB2),EIGB(MAXORB) ! DIMENSION VALUE(40) CHARACTER LINE*80 WRITE(6,1) INTSO,NORBS 1 FORMAT(//5X,'number of nonzero integrals =',I10,5X, diff -cdN ../src.old//grid.f ./grid.f *** ../src.old//grid.f Tue Apr 20 03:38:16 1993 --- ./grid.f Tue Jan 17 15:32:21 1995 *************** *** 24,30 **** * 6. Write out UNIMAP irregular data UMP.DAT * ************************************************************************ ! COMMON /GEOM / GEO(3,NUMATM) COMMON /GEOVAR/ NVAR,LOC(2,MAXPAR), IDUMY, XPARAM(MAXPAR) COMMON /GRADNT/ GRAD(MAXPAR),GNORM COMMON /GRAVEC/ COSINE --- 24,30 ---- * 6. Write out UNIMAP irregular data UMP.DAT * ************************************************************************ ! COMMON /GEOM / GEO(3,NUMATM), XCOORD(3,NUMATM) COMMON /GEOVAR/ NVAR,LOC(2,MAXPAR), IDUMY, XPARAM(MAXPAR) COMMON /GRADNT/ GRAD(MAXPAR),GNORM COMMON /GRAVEC/ COSINE *************** *** 104,111 **** C THESE PARAMETERS NEED TO BE DUMPED IN '.RES' CURRT1=START1 CURRT2=START2 ! IONE=-1.D0 ! CPUTOT=0.0 IJLP=0 ILP=1 JLP=1 --- 104,111 ---- C THESE PARAMETERS NEED TO BE DUMPED IN '.RES' CURRT1=START1 CURRT2=START2 ! IONE=-1 ! CPUTOT=0.0D0 IJLP=0 ILP=1 JLP=1 *************** *** 170,176 **** WRITE(12,'(/'' TOTAL CPU TIME IN FLEPO : '',F10.3/)') CPUTOT C C WRITE OUT THE GRIDS ! IONE=1.D0 ILOOP=1 JLOOP1=1 DO 50 IJ=1,NPTS1*NPTS2 --- 170,176 ---- WRITE(12,'(/'' TOTAL CPU TIME IN FLEPO : '',F10.3/)') CPUTOT C C WRITE OUT THE GRIDS ! IONE=1 ILOOP=1 JLOOP1=1 DO 50 IJ=1,NPTS1*NPTS2 diff -cdN ../src.old//hqrii.f ./hqrii.f *** ../src.old//hqrii.f Tue Apr 20 03:38:16 1993 --- ./hqrii.f Tue Jan 17 12:30:38 1995 *************** *** 44,50 **** KP1=K+1 KRANK=KRANK+K W(2,K)=A(KRANK) ! SUM=0. JRANK=KRANK DO 10 J=KP1,N W(2,J)=A(JRANK+K) --- 44,50 ---- KP1=K+1 KRANK=KRANK+K W(2,K)=A(KRANK) ! SUM=0.D0 JRANK=KRANK DO 10 J=KP1,N W(2,J)=A(JRANK+K) diff -cdN ../src.old//initsv.f ./initsv.f *** ../src.old//initsv.f Tue Apr 20 03:38:16 1993 --- ./initsv.f Thu Mar 9 18:02:32 1995 *************** *** 1,11 **** SUBROUTINE INITSV (INDEPS) IMPLICIT DOUBLE PRECISION (A-H,O-Z) INCLUDE 'SIZES' ! COMMON / SOLV / FEPSI,RDS,DISEX2,NSPA,NPS,NPS2,NDEN, 1 COSURF(3,LENABC), SRAD(NUMATM),ABCMAT(LENAB2), 2 TM(3,3,NUMATM),QDEN(MAXDEN),DIRTM(3,NPPA), 3 BH(LENABC) ! 4 /SOLVI/ IATSP(LENABC+1),NAR(LENABC) COMMON /DIRVEC/ DIRVEC(3,NPPA), NN(3,NUMATM) COMMON /MOLKST/ NUMAT,NAT(NUMATM),NFIRST(NUMATM),NMIDLE(NUMATM), 1 NLAST(NUMATM), NORBS, NELECS,NALPHA,NBETA, --- 1,12 ---- SUBROUTINE INITSV (INDEPS) IMPLICIT DOUBLE PRECISION (A-H,O-Z) INCLUDE 'SIZES' ! COMMON / SOLV / FEPSI,RDS,DISEX2,NSPA,NPSX,NPS2X,NDEN, 1 COSURF(3,LENABC), SRAD(NUMATM),ABCMAT(LENAB2), 2 TM(3,3,NUMATM),QDEN(MAXDEN),DIRTM(3,NPPA), 3 BH(LENABC) ! 4 /SOLVI/ IATSP(LENABC+1),NAR(LENABC), NNX(2,NUMATM) ! x /SOLVPS/ NPS, NPS2 COMMON /DIRVEC/ DIRVEC(3,NPPA), NN(3,NUMATM) COMMON /MOLKST/ NUMAT,NAT(NUMATM),NFIRST(NUMATM),NMIDLE(NUMATM), 1 NLAST(NUMATM), NORBS, NELECS,NALPHA,NBETA, *************** *** 37,51 **** EPSI=READA(KEYWRD,INDEPS) FEPSI=(EPSI-1.D0)/(EPSI+0.5D0) NPS=0 NDEN=3*NORBS-2*NUMAT MAXNPS=SQRT(2*LENAB2+0.251)-NDEN-0.5 MAXNPS=MIN(MAXNPS,LENABC) ! WRITE(IW,*) 'MAXIMUM NUMBER OF SEGMENTS ALLOWED:',MAXNPS IF ((NDEN*(NDEN+1))/2 .GT. LENAB2) THEN WRITE(IW,*) 'PARAMETER LENABC IS TOO SMALL FOR THIS SYSTEM' STOP 'PARAMETER LENABC IS TOO SMALL FOR THIS SYSTEM' ENDIF ! RSOLV=1. INRSOL=INDEX(KEYWRD,'RSOLV=') IF (INRSOL .NE. 0) THEN RSOLV=READA(KEYWRD,INRSOL) --- 38,53 ---- EPSI=READA(KEYWRD,INDEPS) FEPSI=(EPSI-1.D0)/(EPSI+0.5D0) NPS=0 + IW=6 NDEN=3*NORBS-2*NUMAT MAXNPS=SQRT(2*LENAB2+0.251)-NDEN-0.5 MAXNPS=MIN(MAXNPS,LENABC) ! * WRITE(IW,*) 'MAXIMUM NUMBER OF SEGMENTS ALLOWED:',MAXNPS IF ((NDEN*(NDEN+1))/2 .GT. LENAB2) THEN WRITE(IW,*) 'PARAMETER LENABC IS TOO SMALL FOR THIS SYSTEM' STOP 'PARAMETER LENABC IS TOO SMALL FOR THIS SYSTEM' ENDIF ! RSOLV=1.D0 INRSOL=INDEX(KEYWRD,'RSOLV=') IF (INRSOL .NE. 0) THEN RSOLV=READA(KEYWRD,INRSOL) diff -cdN ../src.old//interp.f ./interp.f *** ../src.old//interp.f Tue Apr 20 03:38:16 1993 --- ./interp.f Tue Jan 17 15:03:00 1995 *************** *** 81,87 **** DO 90 J=1,N 90 VEC(I,J)=CP(I,J) EOLD=E ! XOLD=1.0 MODE=2 RETURN C --- 81,87 ---- DO 90 J=1,N 90 VEC(I,J)=CP(I,J) EOLD=E ! XOLD=1.0D0 MODE=2 RETURN C *************** *** 286,292 **** DO 550 K=1,MINPQ CK=COS(XNOW*THETA(K)) SK=SIN(XNOW*THETA(K)) ! IF(DEBUG)WRITE(6,'('' ROTATION ANGLE:'',F12.4)')SK*57.29578 DO 540 I=1,N CP(I,K) =CK*VEC(I,K)-SK*VEC(I,NP+K) 540 CP(I,NP+K)=SK*VEC(I,K)+CK*VEC(I,NP+K) --- 286,292 ---- DO 550 K=1,MINPQ CK=COS(XNOW*THETA(K)) SK=SIN(XNOW*THETA(K)) ! IF(DEBUG)WRITE(6,'('' ROTATION ANGLE:'',F12.4)')SK*57.29578D0 DO 540 I=1,N CP(I,K) =CK*VEC(I,K)-SK*VEC(I,NP+K) 540 CP(I,NP+K)=SK*VEC(I,K)+CK*VEC(I,NP+K) *************** *** 305,311 **** 580 ROLD=XOLD*THETA(1)*57.29578D0 RNOW=XNOW*THETA(1)*57.29578D0 RMIN=XMIN*THETA(1)*57.29578D0 ! IF(DEBUG)WRITE(6,600) XOLD,EOLD*23.061,DEOLD,ROLD 1, XNOW,ENOW*23.061D0,DENOW,RNOW 2, XMIN,EMIN*23.061D0,DEMIN,RMIN EOLD=ENOW --- 305,311 ---- 580 ROLD=XOLD*THETA(1)*57.29578D0 RNOW=XNOW*THETA(1)*57.29578D0 RMIN=XMIN*THETA(1)*57.29578D0 ! IF(DEBUG)WRITE(6,600) XOLD,EOLD*23.061D0,DEOLD,ROLD 1, XNOW,ENOW*23.061D0,DENOW,RNOW 2, XMIN,EMIN*23.061D0,DEMIN,RMIN EOLD=ENOW *************** *** 388,394 **** C SKIP INTERVAL IF PNTS ARE TOO CLOSE TOGETHER C IF(DX.LE.CLOSE) GO TO 110 ! X1=0.0 IF(K.EQ.1) X1=XSTART-X(1) X2=DX IF(K.EQ.N1) X2=XSTOP-X(N1) --- 388,394 ---- C SKIP INTERVAL IF PNTS ARE TOO CLOSE TOGETHER C IF(DX.LE.CLOSE) GO TO 110 ! X1=0.0D0 IF(K.EQ.1) X1=XSTART-X(1) X2=DX IF(K.EQ.N1) X2=XSTOP-X(N1) *************** *** 419,425 **** C CUBIC IS DOMINATED BY QUADRATIC TERM C 60 R=AC3/BB ! XK=-(((0.039063*R+0.0625)*R+0.125)*R+0.5)*C/B 70 IF(XK.LT.X1.OR.XK.GT.X2) GO TO 90 80 FM=((A*XK+B)*XK+C)*XK+F(K) IF(FM.GT.FMIN) GO TO 90 --- 419,425 ---- C CUBIC IS DOMINATED BY QUADRATIC TERM C 60 R=AC3/BB ! XK=-(((0.039063D0*R+0.0625D0)*R+0.125D0)*R+0.5D0)*C/B 70 IF(XK.LT.X1.OR.XK.GT.X2) GO TO 90 80 FM=((A*XK+B)*XK+C)*XK+F(K) IF(FM.GT.FMIN) GO TO 90 *************** *** 717,723 **** * * ************************************************************************ ! D=1.0 NK=-N DO 180 K=1,N NK=NK+N --- 717,723 ---- * * ************************************************************************ ! D=1.0D0 NK=-N DO 180 K=1,N NK=NK+N *************** *** 756,762 **** A(JK)=A(JI) 70 A(JI)=HOLO 80 IF (ABS(BIGA)-TOL) 90,100,100 ! 90 D=0.0 RETURN 100 DO 120 I=1,N IF (I-K) 110,120,110 --- 756,762 ---- A(JK)=A(JI) 70 A(JI)=HOLO 80 IF (ABS(BIGA)-TOL) 90,100,100 ! 90 D=0.0D0 RETURN 100 DO 120 I=1,N IF (I-K) 110,120,110 *************** *** 780,786 **** 160 A(KJ)=A(KJ)/BIGA 170 CONTINUE D=MIN(D*BIGA,1.D10) ! A(KK)=1.0/BIGA 180 CONTINUE K=N 190 K=K-1 --- 780,786 ---- 160 A(KJ)=A(KJ)/BIGA 170 CONTINUE D=MIN(D*BIGA,1.D10) ! A(KK)=1.0D0/BIGA 180 CONTINUE K=N 190 K=K-1 diff -cdN ../src.old//iter.f ./iter.f *** ../src.old//iter.f Tue Apr 20 03:38:16 1993 --- ./iter.f Tue Jan 17 12:33:48 1995 *************** *** 15,21 **** COMMON /PATH / LATOM,LPARAM,REACT(200) COMMON /NUMCAL/ NUMCAL COMMON /SCFTYP/ EMIN, LIMSCF ! COMMON /TIME / TIME0 LOGICAL FULSCF, RAND, LIMSCF DOUBLE PRECISION WJ, WK C*********************************************************************** --- 15,24 ---- COMMON /PATH / LATOM,LPARAM,REACT(200) COMMON /NUMCAL/ NUMCAL COMMON /SCFTYP/ EMIN, LIMSCF ! C ***** Modified by Jiro Toyoda at 1994-05-25 ***** ! C COMMON /TIME / TIME0 ! COMMON /TIMEC / TIME0 ! C ***************************** at 1994-05-25 ***** LOGICAL FULSCF, RAND, LIMSCF DOUBLE PRECISION WJ, WK C*********************************************************************** *************** *** 466,472 **** 170 FB(L)=H(L)+SHIFTB*PB(L) 180 FB(L)=FB(L)-SHIFTB ELSEIF (RAND.AND.LAST.EQ.0.AND.NITER.LT.2.AND.FULSCF)THEN ! RANDOM=0.001 DO 190 I=1,LINEAR RANDOM=-RANDOM 190 FB(I)=H(I)+RANDOM --- 469,475 ---- 170 FB(L)=H(L)+SHIFTB*PB(L) 180 FB(L)=FB(L)-SHIFTB ELSEIF (RAND.AND.LAST.EQ.0.AND.NITER.LT.2.AND.FULSCF)THEN ! RANDOM=0.001D0 DO 190 I=1,LINEAR RANDOM=-RANDOM 190 FB(I)=H(I)+RANDOM *************** *** 632,638 **** 1 WRITE(6,'('' ITERATION'',I3,'' PLS='',2E10.3,'' ENERGY '', 2F14.7,'' DELTAE'',F13.7)')NITER,PL,PLB,ESCF,DIFF close (6) ! OPEN(UNIT=6,FILE=GETNAM('FOR006'),ACCESS='APPEND') ENDIF IF(INCITR)EOLD=ESCF ************************************************************************ --- 635,647 ---- 1 WRITE(6,'('' ITERATION'',I3,'' PLS='',2E10.3,'' ENERGY '', 2F14.7,'' DELTAE'',F13.7)')NITER,PL,PLB,ESCF,DIFF close (6) ! C ***** Modified by Jiro Toyoda at 1994-05-25 ***** ! C OPEN(UNIT=6,FILE=GETNAM('FOR006'),ACCESS='APPEND') ! OPEN(UNIT=6,FILE=GETNAM('FOR006')) ! 9990 read (6,'()',end=9999) ! goto 9990 ! 9999 continue ! C ***************************** at 1994-05-25 ***** ENDIF IF(INCITR)EOLD=ESCF ************************************************************************ *************** *** 834,840 **** C# CALL TIMER('AFTER MECI') EE=EE+SUM IF(PRTPL)THEN ! ESCF=(EE+ENUCLR)*23.061 +ATHEAT WRITE(6,'(27X,''AFTER MECI, ENERGY '',F14.7)')ESCF ENDIF ENDIF --- 843,849 ---- C# CALL TIMER('AFTER MECI') EE=EE+SUM IF(PRTPL)THEN ! ESCF=(EE+ENUCLR)*23.061D0+ATHEAT WRITE(6,'(27X,''AFTER MECI, ENERGY '',F14.7)')ESCF ENDIF ENDIF diff -cdN ../src.old//jcarin.f ./jcarin.f *** ../src.old//jcarin.f Tue Apr 20 03:38:16 1993 --- ./jcarin.f Tue Jan 17 15:32:14 1995 *************** *** 18,24 **** 3 /GEOVAR/ NVAR,LOC(2,MAXPAR), IDUMY, YPARAM(MAXPAR) 4 /EULER / TVEC(3,3),ID 5 /UCELL / L1L,L2L,L3L,L1U,L2U,L3U ! 6 /GEOM / GEO(3,NUMATM) DIMENSION COORD(3,*),XPARAM(*),B(NVAR,*), COOLD(3,NUMATM*27) LOGICAL PRECI C --- 18,24 ---- 3 /GEOVAR/ NVAR,LOC(2,MAXPAR), IDUMY, YPARAM(MAXPAR) 4 /EULER / TVEC(3,3),ID 5 /UCELL / L1L,L2L,L3L,L1U,L2U,L3U ! 6 /GEOM / GEO(3,NUMATM), XCOORD(3,NUMATM) DIMENSION COORD(3,*),XPARAM(*),B(NVAR,*), COOLD(3,NUMATM*27) LOGICAL PRECI C diff -cdN ../src.old//keys.dat ./keys.dat *** ../src.old//keys.dat --- ./keys.dat Thu Jan 26 14:22:19 1995 *************** *** 0 **** --- 1,50 ---- + 1SCF C.I.=2 MECI LARGE VECTORS DENSITY & HCORE FOCK ENPART ITRY=40 + MULLIK LOCAL PI BONDS 1electron DEBUG GRADIENTS COMPFG denout + CALCULATED HEAT OF FORMATION SHOULD BE = -32.995 KCAL + XX 0.000000 0 0.000000 0 0.000000 0 0 0 0 + H 1.000000 0 0.000000 0 0.000000 0 1 0 0 -0.0009 + C 1.106060 1 180.000000 0 180.000000 0 2 1 0 0.2921 + H 1.106071 1 112.948031 1 180.000000 0 3 2 1 -0.0010 + O 1.216607 1 123.532498 1 180.000000 0 3 2 4 -0.2902 + XX 0.978174 1 118.749470 1 180.000000 0 3 2 4 + 0 0.000000 0 0.000000 0 0.000000 0 0 0 0 + 1SCF T=23M GRADIENTS MOLDAT PL EIGS ITER TIMES C.I.=3 MECI VECTORS ENPART + + setup=mnrsk3.key DEBUG large + 1SCF - TEST MNDO CALCULATION OF FORMALDEHYDE +large + CALCULATED HEAT OF FORMATION SHOULD BE = -39.819 KCAL + H 0.0000000 0 0.000000 0 0.000000 0 0 0 0 0.0033 + C 1.1038875 1 0.000000 0 0.000000 0 1 0 0 0.2397 + H 1.1038853 1 113.887246 1 0.000000 0 2 1 0 0.0033 + O 1.2268927 1 123.055522 1 -179.999565 1 2 1 3 -0.2463 + + SPIN LOCAL ENPART UHF TRIPLET + 1SCF - UHF TRIPLET TEST MNDO CALCULATION OF FORMALDEHYDE + CALCULATED HEAT OF FORMATION SHOULD BE = 15.712 + XX 0.000000 0 0.000000 0 0.000000 0 0 0 0 + H 1.000000 0 0.000000 0 0.000000 0 1 0 0 0.1199 + C 1.087803 1 180.000000 0 180.000000 0 2 1 0 -0.1975 + H 1.086619 1 121.677600 1 -179.315636 1 3 2 1 0.1190 + O 1.298843 1 119.396428 1 177.755070 1 3 2 4 -0.0413 + XX 0.960000 1 117.708168 1 179.427042 1 3 2 4 + 0 0.000000 0 0.000000 0 0.000000 0 0 0 0 + 0scf aigout symmetry + Formaldehyde + Verify that Gaussian Z-matrix is correct in the output + o + c 1.2 1 + h 1.1 1 120 1 + h 1.1 0 120 0 180 0 2 1 3 + + 3 1 4 + 3 2 4 + + POLAR DEBUG ANALYT GNORM=0.02 T=30M LINMIN EXTERNAL=PARAS.DAT PM3 & + graph search dep + External param's turn PM3 into AM1 HEAT: -31.4977 + XX 0.000000 0 0.000000 0 0.000000 0 0 0 0 + H 1.000000 0 0.000000 0 0.000000 0 1 0 0 -0.0011 + C 1.106118 1 180.000000 0 180.000000 0 2 1 0 0.2923 + H 1.106135 1 112.894927 1 180.000000 0 3 2 1 -0.0011 + O 1.216395 1 123.560741 1 180.000000 0 3 2 4 -0.2901 + XX 2.166435 0 150.770198 0 0.000000 0 3 2 4 + 0 0.000000 0 0.000000 0 0.000000 0 0 0 0 diff -cdN ../src.old//labels.log ./labels.log *** ../src.old//labels.log Fri Apr 2 01:57:32 1993 --- ./labels.log *************** *** 1,37 **** - This is TeX, C Version 3.14t3 (format=lplain 92.3.26) 2 APR 1993 08:57 - **labels.tex - (labels.tex - LaTeX Version 2.09 <7 Dec 1989> - (/usr/local/lib/tex/inputs/jjps.sty - Document Style `letter' <20 Sep 88>. - \longindentation=\dimen99 - \indentedwidth=\dimen100 - \labelcount=\count79 - ) - Overfull \hbox (249.2949pt too wide) in paragraph at lines 20--21 - [][] - - \hbox(794.96988+0.0)x365.0 - .\hbox(0.0+0.0)x0.0 - .\hbox(794.96988+0.0)x614.2949, glue set 578.15991fil - ..\glue 36.135 - ..\hbox(808.49876+0.0)x0.0 - ...\hbox(103.86638+0.0)x0.0, glue set - 221.96324fil, shifted -704.63239 [] - ..\glue 0.0 plus 1.0fil minus 1.0fil - .\penalty 10000 - .\glue(\parfillskip) 0.0 plus 1.0fil - .\glue(\rightskip) 0.0 - - [1 - - ] [2] ) - Here is how much of TeX's memory you used: - 86 strings out of 4463 - 750 string characters out of 63241 - 24947 words of memory out of 262141 - 2049 multiletter control sequences out of 9500 - 19297 words of font info for 73 fonts, out of 72000 for 255 - 14 hyphenation exceptions out of 607 - 11i,7n,10p,160b,163s stack positions out of 300i,40n,60p,3000b,4000s - - Output written on labels.dvi (2 pages, 680 bytes). --- 0 ---- diff -cdN ../src.old//linmin.f ./linmin.f *** ../src.old//linmin.f Tue Apr 20 03:38:16 1993 --- ./linmin.f Wed Jan 25 17:26:00 1995 *************** *** 1,7 **** SUBROUTINE LINMIN(XPARAM,ALPHA,PVECT,NVAR,FUNCT,OKF,IC, DOTT) IMPLICIT DOUBLE PRECISION (A-H,O-Z) INCLUDE 'SIZES' ! DIMENSION XPARAM(NVAR),PVECT(NVAR) COMMON /GRAVEC/ COSINE COMMON /NUMCAL/ NUMCAL C********************************************************************* --- 1,7 ---- SUBROUTINE LINMIN(XPARAM,ALPHA,PVECT,NVAR,FUNCT,OKF,IC, DOTT) IMPLICIT DOUBLE PRECISION (A-H,O-Z) INCLUDE 'SIZES' ! DIMENSION XPARAM(NVAR),PVECT(NVAR),GRAD(MAXPAR) COMMON /GRAVEC/ COSINE COMMON /NUMCAL/ NUMCAL C********************************************************************* *************** *** 57,63 **** ALPHA=1.D0 DELTA1 = 0.00005D0 DELTA2 = 0.00001D0 ! IF(INDEX(KEYWRD,'PREC') .NE. 0) DELTA1=0.0000005 MAXLIN=30 ENDIF COSINE=99.99D0 --- 57,63 ---- ALPHA=1.D0 DELTA1 = 0.00005D0 DELTA2 = 0.00001D0 ! IF(INDEX(KEYWRD,'PREC') .NE. 0) DELTA1=0.0000005D0 MAXLIN=30 ENDIF COSINE=99.99D0 *************** *** 161,173 **** GO TO 80 70 ALPHA=3.0D00*VT(LEFT)-2.0D00*VT(CENTER) 80 S=ALPHA-ALPOLD ! IF (ABS(S).GT.XMAXM) S=SIGN(XMAXM,S)*(1+0.01*(XMAXM/S)) ALPHA=S+ALPOLD GO TO 100 90 ALPHA=-BETA/(2.0D00*ALPHA) S=ALPHA-ALPOLD XXM=2.0D00*XMAXM ! IF (ABS(S).GT.XXM) S=SIGN(XXM,S)*(1+0.01*(XXM/S)) ALPHA=S+ALPOLD 100 CONTINUE C --- 161,173 ---- GO TO 80 70 ALPHA=3.0D00*VT(LEFT)-2.0D00*VT(CENTER) 80 S=ALPHA-ALPOLD ! IF (ABS(S).GT.XMAXM) S=SIGN(XMAXM,S)*(1+0.01D0*(XMAXM/S)) ALPHA=S+ALPOLD GO TO 100 90 ALPHA=-BETA/(2.0D00*ALPHA) S=ALPHA-ALPOLD XXM=2.0D00*XMAXM ! IF (ABS(S).GT.XXM) S=SIGN(XXM,S)*(1+0.01D0*(XXM/S)) ALPHA=S+ALPOLD 100 CONTINUE C diff -cdN ../src.old//local.f ./local.f *** ../src.old//local.f Tue Apr 20 03:38:16 1993 --- ./local.f Tue Jan 17 12:36:32 1995 *************** *** 104,110 **** DO 100 J=1,NUMAT IL=NFIRST(J) IU=NLAST(J) ! X=0.0 C$DOIT ASIS DO 90 K=IL,IU 90 X=X+C(K,I)**2 --- 104,110 ---- DO 100 J=1,NUMAT IL=NFIRST(J) IU=NLAST(J) ! X=0.0D0 C$DOIT ASIS DO 90 K=IL,IU 90 X=X+C(K,I)**2 diff -cdN ../src.old//makpol.f ./makpol.f *** ../src.old//makpol.f Tue Apr 20 03:38:18 1993 --- ./makpol.f Wed Jan 25 16:46:07 1995 *************** *** 15,24 **** * ************************************************************************ ! CHARACTER KEYWRD*241, TXTATM*8 COMMON /KEYWRD/ KEYWRD COMMON /GEOVAR/ NVAR, LOC(2,MAXPAR), IDUMY, XPARAM(MAXPAR) ! COMMON /GEOM / GEO(3,NUMATM) COMMON /ATOMTX/ LTXT, TXTATM(NUMATM) COMMON /SIMBOL/ SIMBOL(MAXPAR) COMMON /EULER / TVEC(3,3), ID --- 15,24 ---- * ************************************************************************ ! CHARACTER KEYWRD*241, TXTATM*8, SIMBOL*10, LTXT*1 COMMON /KEYWRD/ KEYWRD COMMON /GEOVAR/ NVAR, LOC(2,MAXPAR), IDUMY, XPARAM(MAXPAR) ! COMMON /GEOM / GEO(3,NUMATM), XCOORD(3,NUMATM) COMMON /ATOMTX/ LTXT, TXTATM(NUMATM) COMMON /SIMBOL/ SIMBOL(MAXPAR) COMMON /EULER / TVEC(3,3), ID *************** *** 26,31 **** --- 26,32 ---- 1NA(NUMATM),NB(NUMATM),NC(NUMATM) COMMON /GEOSYM/ NDEP, LOCPAR(MAXPAR), IDEPFN(MAXPAR), 1 LOCDEP(MAXPAR) + IOFF=0 MERS=READA(KEYWRD,INDEX(KEYWRD,' MERS')) DO 270 I=1,NATOMS 270 IF(LABELS(I).EQ.99)LABELS(I)=100 diff -cdN ../src.old//matou1.f ./matou1.f *** ../src.old//matou1.f Tue Apr 20 03:38:18 1993 --- ./matou1.f Wed Jan 25 16:54:46 1995 *************** *** 10,16 **** COMMON /ELEMTS/ ELEMNT(107) COMMON/SYMRES/ TRANS,RTR,SIG,NAME,NAMO(MXDIM),JNDEX(MXDIM),ISTA(2) COMMON /KEYWRD/ KEYWRD ! CHARACTER*80 KEYWRD LOGICAL ALLPRT C********************************************************************** C --- 10,16 ---- COMMON /ELEMTS/ ELEMNT(107) COMMON/SYMRES/ TRANS,RTR,SIG,NAME,NAMO(MXDIM),JNDEX(MXDIM),ISTA(2) COMMON /KEYWRD/ KEYWRD ! CHARACTER*241 KEYWRD, NAME*4, NAMO*4, ISTA*4 LOGICAL ALLPRT C********************************************************************** C diff -cdN ../src.old//matout.f ./matout.f *** ../src.old//matout.f Tue Apr 20 03:38:18 1993 --- ./matout.f Thu Jan 26 09:50:53 1995 *************** *** 1,4 **** ! SUBROUTINE MATOUT (A,B,NC,NR,NDIM) IMPLICIT DOUBLE PRECISION (A-H,O-Z) INCLUDE 'SIZES' DIMENSION A(NDIM,NDIM), B(NDIM) --- 1,4 ---- ! SUBROUTINE MATOUT (A,B,NC,NNR,NDIM) IMPLICIT DOUBLE PRECISION (A-H,O-Z) INCLUDE 'SIZES' DIMENSION A(NDIM,NDIM), B(NDIM) *************** *** 25,30 **** --- 25,31 ---- DIMENSION NATOM(4*MAXHEV+3*MAXLIT ) SAVE ATORBS DATA ATORBS/' S','PX','PY','PZ','X2','XZ','Z2','YZ','XY'/ + NR = NNR IF(NUMAT.EQ.0)GOTO 30 IF(NLAST(NUMAT).NE.NR) GOTO 30 DO 20 I=1,NUMAT diff -cdN ../src.old//meci.f ./meci.f *** ../src.old//meci.f Tue Apr 20 03:38:18 1993 --- ./meci.f Tue Jan 17 15:04:26 1995 *************** *** 129,135 **** DO 40 J=1,NMOS 40 X=X+OCCA(J) XX=X+X ! NE=XX+0.5 NELEC=(NELECS-NE+1)/2 ENDIF PRNT=(DEBUG.OR.LAST.EQ.3.AND.PRNT2) --- 129,135 ---- DO 40 J=1,NMOS 40 X=X+OCCA(J) XX=X+X ! NE=XX+0.5D0 NELEC=(NELECS-NE+1)/2 ENDIF PRNT=(DEBUG.OR.LAST.EQ.3.AND.PRNT2) *************** *** 180,186 **** RJKAA(I,J)=XY(I,I,J,J)-XY(I,J,I,J) 80 RJKAB(I,J)=XY(I,I,J,J) DO 100 I=1,NMOS ! X=0.0 DO 90 J=1,NMOS X=X+(RJKAA(I,J)+RJKAB(I,J))*OCCA(J) 90 CONTINUE --- 180,186 ---- RJKAA(I,J)=XY(I,I,J,J)-XY(I,J,I,J) 80 RJKAB(I,J)=XY(I,I,J,J) DO 100 I=1,NMOS ! X=0.0D0 DO 90 J=1,NMOS X=X+(RJKAA(I,J)+RJKAB(I,J))*OCCA(J) 90 CONTINUE *************** *** 210,216 **** K=READA(KEYWRD,I) LAB=K IF(PRNT)WRITE(6,'('' MICROSTATES READ IN'')') ! NTOT=XX+0.5 REWIND 5 DO 150 I=1,1000 READ(5,'(A)')LINE --- 210,216 ---- K=READA(KEYWRD,I) LAB=K IF(PRNT)WRITE(6,'('' MICROSTATES READ IN'')') ! NTOT=XX+0.5D0 REWIND 5 DO 150 I=1,1000 READ(5,'(A)')LINE diff -cdN ../src.old//mecid.f ./mecid.f *** ../src.old//mecid.f Tue Apr 20 03:38:18 1993 --- ./mecid.f Tue Jan 17 12:36:44 1995 *************** *** 28,34 **** COMMON /XYIJKL/ XY(NMECI,NMECI,NMECI,NMECI) GSE=0.D0 DO 20 I=1,NMOS ! X=0.0 DO 10 J=1,NMOS 10 X=X+(2.D0*XY(I,I,J,J)-XY(I,J,I,J))*OCCA(J) EIGA(I)=EIGS(I+NELEC)-X --- 28,34 ---- COMMON /XYIJKL/ XY(NMECI,NMECI,NMECI,NMECI) GSE=0.D0 DO 20 I=1,NMOS ! X=0.0D0 DO 10 J=1,NMOS 10 X=X+(2.D0*XY(I,I,J,J)-XY(I,J,I,J))*OCCA(J) EIGA(I)=EIGS(I+NELEC)-X diff -cdN ../src.old//moldat.f ./moldat.f *** ../src.old//moldat.f Tue Apr 20 03:38:18 1993 --- ./moldat.f Tue Jan 17 15:32:00 1995 *************** *** 39,45 **** 2ALPAM1(107), EISOLA(107), DDAM1(107), QQAM1(107), AMAM1(107), 3ADAM1(107), AQAM1(107) ,GSSAM1(107), GSPAM1(107), GPPAM1(107), 4GP2AM1(107), HSPAM1(107),POLVOA(107) ! COMMON /GEOM / GEO(3,NUMATM) PARAMETER (MDUMY=MAXPAR**2-MPACK) COMMON /SCRACH/ RXYZ(MPACK), XDUMY(MDUMY) * --- 39,45 ---- 2ALPAM1(107), EISOLA(107), DDAM1(107), QQAM1(107), AMAM1(107), 3ADAM1(107), AQAM1(107) ,GSSAM1(107), GSPAM1(107), GPPAM1(107), 4GP2AM1(107), HSPAM1(107),POLVOA(107) ! COMMON /GEOM / GEO(3,NUMATM), XCOORD(3,NUMATM) PARAMETER (MDUMY=MAXPAR**2-MPACK) COMMON /SCRACH/ RXYZ(MPACK), XDUMY(MDUMY) * diff -cdN ../src.old//mopac.f ./mopac.f *** ../src.old//mopac.f Tue Apr 20 03:38:18 1993 --- ./mopac.f Thu Mar 9 18:03:02 1995 *************** *** 22,28 **** COMMON /GEOSYM/ NDEP,LOCPAR(MAXPAR),IDEPFN(MAXPAR),LOCDEP(MAXPAR) COMMON /GEOKST/ NATOMS,LABELS(NUMATM), 1NA(NUMATM),NB(NUMATM),NC(NUMATM) ! COMMON /GEOM / GEO(3,NUMATM) COMMON /GRADNT/ GRAD(MAXPAR),GNORM COMMON /MOLKST/ NUMAT,NAT(NUMATM),NFIRST(NUMATM),NMIDLE(NUMATM), 1 NLAST(NUMATM), NORBS, NELECS,NALPHA,NBETA, --- 22,28 ---- COMMON /GEOSYM/ NDEP,LOCPAR(MAXPAR),IDEPFN(MAXPAR),LOCDEP(MAXPAR) COMMON /GEOKST/ NATOMS,LABELS(NUMATM), 1NA(NUMATM),NB(NUMATM),NC(NUMATM) ! COMMON /GEOM / GEO(3,NUMATM), XCOORD(3,NUMATM) COMMON /GRADNT/ GRAD(MAXPAR),GNORM COMMON /MOLKST/ NUMAT,NAT(NUMATM),NFIRST(NUMATM),NMIDLE(NUMATM), 1 NLAST(NUMATM), NORBS, NELECS,NALPHA,NBETA, *************** *** 31,37 **** COMMON /LAST / LAST COMMON /ATOMIC/ EISOL(107),EHEAT(107) COMMON /NUMCAL/ NUMCAL ! COMMON /TIME / TIME0 COMMON /PATH / LATOM,LPARAM,REACT(200) C COSMO change LOGICAL ISEPS, USEPS , UPDA --- 31,40 ---- COMMON /LAST / LAST COMMON /ATOMIC/ EISOL(107),EHEAT(107) COMMON /NUMCAL/ NUMCAL ! C ***** Modified by Jiro Toyoda at 1994-05-25 ***** ! C COMMON /TIME / TIME0 ! COMMON /TIMEC / TIME0 ! C ***************************** at 1994-05-25 ***** COMMON /PATH / LATOM,LPARAM,REACT(200) C COSMO change LOGICAL ISEPS, USEPS , UPDA *************** *** 91,98 **** INDEPS=INDEX(KEYWRD,'EPS=') IF (INDEPS .NE. 0) THEN ISEPS = .TRUE. UPDA =.TRUE. ! CALL INITSV (INDEPS) END IF C A.KLAMT 18.7.91 C end of COSMO change --- 94,102 ---- INDEPS=INDEX(KEYWRD,'EPS=') IF (INDEPS .NE. 0) THEN ISEPS = .TRUE. + USEPS = .TRUE. UPDA =.TRUE. ! * CALL INITSV (INDEPS) END IF C A.KLAMT 18.7.91 C end of COSMO change *************** *** 213,219 **** C IF YOU WANT TO USE THE ESP PROGRAM, UNCOMMENT THE LINE C "C# CALL ESP", ADD "ESP, " TO MOPAC.OPT, THEN COMPILE ESP AND C MNDO, AND RELINK. ! C# CALL ESP ENDIF 50 TIM=SECOND()-TIME0 LIMSCF=.FALSE. --- 217,223 ---- C IF YOU WANT TO USE THE ESP PROGRAM, UNCOMMENT THE LINE C "C# CALL ESP", ADD "ESP, " TO MOPAC.OPT, THEN COMPILE ESP AND C MNDO, AND RELINK. ! CALL ESP ENDIF 50 TIM=SECOND()-TIME0 LIMSCF=.FALSE. *************** *** 230,237 **** * THE JOB STARTS. * ************************************************************************ - DATA I/0/ SAVE I C# WRITE(6,*)GETNAM('FOR005') OPEN(UNIT=2,FILE=GETNAM('FOR005'),STATUS='UNKNOWN') C --- 234,241 ---- * THE JOB STARTS. * ************************************************************************ SAVE I + DATA I/0/ C# WRITE(6,*)GETNAM('FOR005') OPEN(UNIT=2,FILE=GETNAM('FOR005'),STATUS='UNKNOWN') C diff -cdN ../src.old//mullik.f ./mullik.f *** ../src.old//mullik.f Tue Apr 20 03:38:18 1993 --- ./mullik.f Tue Jan 17 15:31:48 1995 *************** *** 18,24 **** 3 NCLOSE,NOPEN,NDUMY,FRACT 4 /KEYWRD/ KEYWRD 5 /BETAS / BETAS(107),BETAP(107),BETAD(107) ! COMMON /GEOM / GEO(3,NUMATM) COMMON /EXPONT/ ZS(107),ZP(107),ZD(107) CHARACTER KEYWRD*241, GETNAM*80 LOGICAL GRAPH --- 18,24 ---- 3 NCLOSE,NOPEN,NDUMY,FRACT 4 /KEYWRD/ KEYWRD 5 /BETAS / BETAS(107),BETAP(107),BETAD(107) ! COMMON /GEOM / GEO(3,NUMATM), XCOORD(3,NUMATM) COMMON /EXPONT/ ZS(107),ZP(107),ZD(107) CHARACTER KEYWRD*241, GETNAM*80 LOGICAL GRAPH diff -cdN ../src.old//nch34+.dat ./nch34+.dat *** ../src.old//nch34+.dat --- ./nch34+.dat Thu Mar 9 16:45:50 1995 *************** *** 0 **** --- 1,21 ---- + AM1 PRECISE CHARGE=+1 DEBUG VERBOSE GRAD COMPFG EPS=78.4 + N(CH3)4+, Heat of formation should be 101.1 according to JCS, Perkin Trans. + II, 1993 pp. 799-805 + N 0.000000 0 0.000000 0 0.000000 0 0 0 0 + C 1.540000 1 0.000000 0 0.000000 0 1 0 0 + H 1.122530 1 109.471221 1 0.000000 0 2 1 0 + H 1.122530 1 109.471221 1 120.000000 1 2 1 3 + H 1.122530 1 109.471221 1 -120.000000 1 2 1 3 + C 1.493820 1 109.471221 1 -60.000000 1 1 2 3 + H 1.122530 1 109.471221 1 180.000000 1 6 1 2 + H 1.122530 1 109.471221 1 -60.000000 1 6 1 2 + H 1.122530 1 109.471221 1 60.000000 1 6 1 2 + C 1.493820 1 109.471221 1 180.000000 1 1 2 3 + H 1.122530 1 109.471221 1 180.000000 1 10 1 2 + H 1.122530 1 109.471221 1 -60.000000 1 10 1 2 + H 1.122530 1 109.471221 1 60.000000 1 10 1 2 + C 1.493820 1 109.471221 1 60.000000 1 1 2 3 + H 1.122530 1 109.471221 1 60.000000 1 14 1 2 + H 1.122530 1 109.471221 1 180.000000 1 14 1 2 + H 1.122530 1 109.471221 1 -60.000000 1 14 1 2 + 0 0.000000 0 0.000000 0 0.000000 0 0 0 0 diff -cdN ../src.old//nllsq.f ./nllsq.f *** ../src.old//nllsq.f Tue Apr 20 03:38:18 1993 --- ./nllsq.f Thu Jan 26 10:59:58 1995 *************** *** 40,46 **** C TOLS6 = ABSOLUTE TOLERANCE ON X FOR LINEAR SEARCHES C NRST = NUMBER OF CYCLES BETWEEN SIDESTEPS C ********** ! COMMON /TIME / TIME0 COMMON /NLLSQI/ NCOUNT COMMON /NUMSCF/ NSCF DIMENSION Y(MAXPAR), EFS(MAXPAR), P(MAXPAR) --- 40,49 ---- C TOLS6 = ABSOLUTE TOLERANCE ON X FOR LINEAR SEARCHES C NRST = NUMBER OF CYCLES BETWEEN SIDESTEPS C ********** ! C ***** Modified by Jiro Toyoda at 1994-05-25 ***** ! C COMMON /TIME / TIME0 ! COMMON /TIMEC / TIME0 ! C ***************************** at 1994-05-25 ***** COMMON /NLLSQI/ NCOUNT COMMON /NUMSCF/ NSCF DIMENSION Y(MAXPAR), EFS(MAXPAR), P(MAXPAR) *************** *** 49,57 **** --- 52,62 ---- COMMON /NLLCOM/ Q(MAXPAR,MAXPAR),R(MAXPAR,MAXPAR*2) COMMON /NLLCO2/ DDDUM(6),EFSLST(MAXPAR),XLAST(MAXPAR),IIIUM(7) LOGICAL MIDDLE, RESFIL, MINPRT, LOG + SAVE IXSO EQUIVALENCE ( IIIUM(2), ICYC),(IIIUM(3), IRST), 1(IIIUM(4),JRST), 2(DDDUM(2),ALF), (DDDUM(3),SSQ),(DDDUM(4), PN) + DATA IXSO/0/ MIDDLE=(INDEX(KEYWRD,'RESTART') .NE. 0) LOG=(INDEX(KEYWRD,'NOLOG') .EQ. 0) IFLEPO=10 diff -cdN ../src.old//oldgeo.dat ./oldgeo.dat *** ../src.old//oldgeo.dat --- ./oldgeo.dat Thu Jan 26 14:22:19 1995 *************** *** 0 **** --- 1,65 ---- + SYMMETRY gnorm=0 PRECISE + Formaldehyde, for Demonstration Purposes + + O + C 1.2 1 + H 1.1 1 120 1 + H 1.1 0 120 0 180 0 2 1 3 + + 3 1 4 + 3 2 4 + + oldgeo force isotope + Do a force calculation on previous geometry + + oldgeo am1 nllsq gnorm=0 DERIV DEBUG DCART + Calculate the AM1 geometry, starting with the MNDO optimized geometry + + oldgeo force AM1 + Do a FORCE calculation on the AM1 geometry + + oldgeo restart force + Re-do the FORCE calculation using the MNDO hessian + + oldgeo pm3 ef gnorm=0 + Calculate the PM3 geometry, starting with the AM1 geometry + + oldgeo force PM3 + Do a FORCE calculation on the PM3 geometry + + charge=1 + Formaldehyde, for Demonstration Purposes + + O + C 1.2 1 + H 1.1 1 120 1 + H 1.2 1 120 1 150 1 2 1 3 + + oldgeo force CHARGE=1 + FORCE calculation on CH2O(+), RHF + + oldgeo uhf CHARGE=1 + Optimize the CH2O(+) geometry, UHF, starting with RHF geometry + + oldgeo force CHARGE=1 uhf + Do a force calculation on UHF geometry. + + charge=1 T=1M DUMP=1 UHF + Formaldehyde, for Demonstration Purposes + + O + C 1.2 1 + H 1.1 1 120 1 + H 1.2 1 120 1 150 1 2 1 3 + + oldgeo force CHARGE=1 t=1h dump=23m + RHF force calculation + + oldgeo uhf RESTART CHARGE=1 t=1h + Restart geometry optimization in UHF + + oldgeo force CHARGE=1 uhf + + + + diff -cdN ../src.old//paras.dat ./paras.dat *** ../src.old//paras.dat --- ./paras.dat Thu Jan 26 14:22:20 1995 *************** *** 0 **** --- 1,56 ---- + USS H -11.396427 + ZS H 1.188078 + BETAS H -6.173787 + ALP H 2.882324 + FN11 H 0.122796 + FN12 H 0.005090 + FN13 H -0.018336 + FN21 H 5.000000 + FN22 H 5.000000 + FN23 H 2.000000 + FN31 H 1.2 + FN32 H 1.8 + FN33 H 2.1 + USS C -52.028658 + UPP C -39.614239 + ZS C 1.808665 + ZP C 1.685116 + BETAS C -15.715783 + BETAP C -7.719283 + ALP C 2.648274 + FN11 C 0.011355 + FN12 C 0.045924 + FN13 C -0.020061 + FN14 C -0.001260 + FN21 C 5. + FN22 C 5. + FN23 C 5. + FN24 C 5. + FN31 C 1.6 + FN32 C 1.85 + FN33 C 2.05 + FN34 C 2.65 + USS O -97.83 + UPP O -78.262380 + ZS O 3.108032 + ZP O 2.524039 + BETAS O -29.272773 + BETAP O -29.272773 + ALP O 4.455371 + FN11 O 0.280962 + FN12 O 0.081430 + FN21 O 5. + FN22 O 7. + FN31 O 0.847918 + FN32 O 1.445071 + GSS H 12.848 + GSS C 12.230 + GSP C 11.470 + GPP C 11.080 + GP2 C 9.840 + HSP C 2.430 + GSS O 15.420 + GSP O 14.480 + GPP O 14.520 + GP2 O 12.980 + HSP O 3.940 diff -cdN ../src.old//parsav.f ./parsav.f *** ../src.old//parsav.f Tue Apr 20 03:38:18 1993 --- ./parsav.f Tue Jan 17 15:31:40 1995 *************** *** 17,23 **** 1 LOCDEP(MAXPAR) COMMON /GEOKST/ NATOMS,LABELS(NUMATM), 1 NA(NUMATM),NB(NUMATM),NC(NUMATM) ! COMMON /GEOM / GEO(3,NUMATM) COMMON /MOLKST/ NUMAT,NAT(NUMATM),NFIRST(NUMATM),NMIDLE(NUMATM), 1 NLAST(NUMATM), NORBS, NELECS,NALPHA,NBETA, 2 NCLOSE,NOPEN,NDUMY,FRACT --- 17,23 ---- 1 LOCDEP(MAXPAR) COMMON /GEOKST/ NATOMS,LABELS(NUMATM), 1 NA(NUMATM),NB(NUMATM),NC(NUMATM) ! COMMON /GEOM / GEO(3,NUMATM), XCOORD(3,NUMATM) COMMON /MOLKST/ NUMAT,NAT(NUMATM),NFIRST(NUMATM),NMIDLE(NUMATM), 1 NLAST(NUMATM), NORBS, NELECS,NALPHA,NBETA, 2 NCLOSE,NOPEN,NDUMY,FRACT diff -cdN ../src.old//partxy.f ./partxy.f *** ../src.old//partxy.f Tue Apr 20 03:38:18 1993 --- ./partxy.f Tue Jan 17 14:35:43 1995 *************** *** 12,18 **** COMMON /NUMCAL/ NUMCAL DIMENSION W(N2ELEC*2) EQUIVALENCE (W,WJ) - REAL WJ, WK CHARACTER*241 KEYWRD C------------------------------------------------------------------ C --- 12,17 ---- diff -cdN ../src.old//pathk.f ./pathk.f *** ../src.old//pathk.f Tue Apr 20 03:38:18 1993 --- ./pathk.f Tue Jan 17 15:31:33 1995 *************** *** 10,23 **** * The reaction profile is archived. * ************************************************************************ ! COMMON /GEOM / GEO(3,NUMATM) COMMON /GEOVAR/ NVAR,LOC(2,MAXPAR), IDUMY, XPARAM(MAXPAR) COMMON /GRADNT/ GRAD(MAXPAR),GNORM COMMON /GRAVEC/ COSINE COMMON /PATH / LATOM, LPARAM, REACT(200) COMMON /PPARAM/ CURRT COMMON /KLOOP / KLOOP ! COMMON /PROFIL/ PROFIL COMMON /KEYWRD/ KEYWRD DIMENSION GD(MAXPAR),XLAST(MAXPAR),MDFP(20),XDFP(20) DIMENSION PROFIL(200) --- 10,26 ---- * The reaction profile is archived. * ************************************************************************ ! COMMON /GEOM / GEO(3,NUMATM), XCOORD(3,NUMATM) COMMON /GEOVAR/ NVAR,LOC(2,MAXPAR), IDUMY, XPARAM(MAXPAR) COMMON /GRADNT/ GRAD(MAXPAR),GNORM COMMON /GRAVEC/ COSINE COMMON /PATH / LATOM, LPARAM, REACT(200) COMMON /PPARAM/ CURRT COMMON /KLOOP / KLOOP ! C ***** Modified by Jiro Toyoda at 1994-05-25 ***** ! C COMMON /PROFIL/ PROFIL ! COMMON /PROFIC/ PROFIL ! C ***************************** at 1994-05-25 ***** COMMON /KEYWRD/ KEYWRD DIMENSION GD(MAXPAR),XLAST(MAXPAR),MDFP(20),XDFP(20) DIMENSION PROFIL(200) *************** *** 40,46 **** ENDIF C KLOOP=1 ! CPUTOT=0.0 CURRT=GEO(LPARAM,LATOM) PROFIL(1)=0.D0 IF (INDEX(KEYWRD,'RESTART').NE.0) THEN --- 43,49 ---- ENDIF C KLOOP=1 ! CPUTOT=0.0D0 CURRT=GEO(LPARAM,LATOM) PROFIL(1)=0.D0 IF (INDEX(KEYWRD,'RESTART').NE.0) THEN diff -cdN ../src.old//paths.f ./paths.f *** ../src.old//paths.f Tue Apr 20 03:38:18 1993 --- ./paths.f Tue Jan 17 15:31:26 1995 *************** *** 4,11 **** COMMON /PATH / LATOM,LPARAM,REACT(200) COMMON /GEOVAR/ NVAR, LOC(2,MAXPAR), IDUMY, XPARAM(MAXPAR) COMMON /KEYWRD/ KEYWRD ! COMMON /TIME / TIME0 ! COMMON /GEOM / GEO(3,NUMATM) COMMON /ALPARM/ ALPARM(3,MAXPAR),X0, X1, X2, ILOOP ************************************************************************ * --- 4,14 ---- COMMON /PATH / LATOM,LPARAM,REACT(200) COMMON /GEOVAR/ NVAR, LOC(2,MAXPAR), IDUMY, XPARAM(MAXPAR) COMMON /KEYWRD/ KEYWRD ! C ***** Modified by Jiro Toyoda at 1994-05-25 ***** ! C COMMON /TIME / TIME0 ! COMMON /TIMEC / TIME0 ! C ***************************** at 1994-05-25 ***** ! COMMON /GEOM / GEO(3,NUMATM), XCOORD(3,NUMATM) COMMON /ALPARM/ ALPARM(3,MAXPAR),X0, X1, X2, ILOOP ************************************************************************ * diff -cdN ../src.old//polar.f ./polar.f *** ../src.old//polar.f Tue Apr 20 03:38:18 1993 --- ./polar.f Thu Jan 26 11:01:59 1995 *************** *** 17,23 **** COMMON /WORK1/ X1,X2,X3,X4,X5,X6,X7,X8,X9,X10, 1 XDUMY(21*MPACK-10*MAXORB*MAXORB) COMMON /WORK3/ X11,X12,XDUMY1(4*MPACK-2*MAXORB*MAXORB) ! COMMON /SCRACH/ X13, XDUMY2(MAXALL*MAXALL-MAXORB*MAXORB) C.. COMMON /TITLES/ KOMENT,TITLE COMMON /POLVOL/ POLVOL(107) --- 17,23 ---- COMMON /WORK1/ X1,X2,X3,X4,X5,X6,X7,X8,X9,X10, 1 XDUMY(21*MPACK-10*MAXORB*MAXORB) COMMON /WORK3/ X11,X12,XDUMY1(4*MPACK-2*MAXORB*MAXORB) ! COMMON /SCRACH/ X13, XDUMY2(MAXPAR*MAXPAR-MAXORB*MAXORB) C.. COMMON /TITLES/ KOMENT,TITLE COMMON /POLVOL/ POLVOL(107) *************** *** 41,47 **** COMMON /CHANEL/ IFILES(30) EQUIVALENCE(IW,IFILES(6)), (IR,IFILES(5)) DIMENSION GRAD(MAXPAR),ROTVEC(3,3), TEMPV(3,3), DATAEV(10) ! 1,VALUE(10) CHARACTER KEYWRD*241, TYPE*7, KOMENT*81, TITLE*81 CHARACTER POLKEY*241, LINE*80 LOGICAL LET, LIMSCF --- 41,47 ---- COMMON /CHANEL/ IFILES(30) EQUIVALENCE(IW,IFILES(6)), (IR,IFILES(5)) DIMENSION GRAD(MAXPAR),ROTVEC(3,3), TEMPV(3,3), DATAEV(10) ! 1,VALUE(40) CHARACTER KEYWRD*241, TYPE*7, KOMENT*81, TITLE*81 CHARACTER POLKEY*241, LINE*80 LOGICAL LET, LIMSCF *************** *** 60,66 **** C IF LET IS SPECIFIED, THE INPUT ORIENTATION WILL BE USED. C IF (.NOT.LET) THEN ! MASS = 1.0D00 CALL AXIS(COORD,NUMAT,A,B,C,SUMW,MASS,ROTVEC) WRITE(6,20) 20 FORMAT (/' ROTATION MATRIX FOR ORIENTATION OF MOLECULE:'/) --- 60,66 ---- C IF LET IS SPECIFIED, THE INPUT ORIENTATION WILL BE USED. C IF (.NOT.LET) THEN ! MASS = 1 CALL AXIS(COORD,NUMAT,A,B,C,SUMW,MASS,ROTVEC) WRITE(6,20) 20 FORMAT (/' ROTATION MATRIX FOR ORIENTATION OF MOLECULE:'/) *************** *** 251,257 **** OMEGA=DATAEV(I) OMEGAU = OMEGA/27.2113961D+00 IF (OMEGA.LT.1.0D-8) THEN ! WAVLEN = 999999.99 C# WRITE(6,401) OMEGA WRITE(6,260) 260 FORMAT(//,' ',65(1H*),/, --- 251,257 ---- OMEGA=DATAEV(I) OMEGAU = OMEGA/27.2113961D+00 IF (OMEGA.LT.1.0D-8) THEN ! WAVLEN = 999999.99D0 C# WRITE(6,401) OMEGA WRITE(6,260) 260 FORMAT(//,' ',65(1H*),/, *************** *** 259,265 **** 2 ' ',65('*')) ELSE WRITE(6,270) OMEGA,OMEGAU,1239.8424D0/OMEGA, ! 1 8065.541*OMEGA 270 FORMAT(//,' ',70(1H*), 1 /' CALCULATION FOR A FREQUENCY OF ',F10.5,' EV =', 2 F14.5,' A.U. '/18X,'WAVELENGTH OF ',F10.2,' NM =', --- 259,265 ---- 2 ' ',65('*')) ELSE WRITE(6,270) OMEGA,OMEGAU,1239.8424D0/OMEGA, ! 1 8065.541D0*OMEGA 270 FORMAT(//,' ',70(1H*), 1 /' CALCULATION FOR A FREQUENCY OF ',F10.5,' EV =', 2 F14.5,' A.U. '/18X,'WAVELENGTH OF ',F10.2,' NM =', *************** *** 541,547 **** C X: ID=1 Y: ID=2 Z: ID=3 C DO 70 ID = 1,3 ! CMPTIM = SECOND(1) LAST = .FALSE. C C CALCULATE THE DIPOLE MATRIX. --- 541,547 ---- C X: ID=1 Y: ID=2 Z: ID=3 C DO 70 ID = 1,3 ! CMPTIM = SECOND() LAST = .FALSE. C C CALCULATE THE DIPOLE MATRIX. *************** *** 589,595 **** CALL HPLUSF (F,H1,NORBS) C.............................................................. IF (.NOT.LAST) GO TO 20 ! CMPTIM = SECOND(1) - CMPTIM WRITE(6,30) ICOUNT,CMPTIM,DIFF,DELA 30 FORMAT (/' CONVERGED IN',I4,' ITERATIONS IN',F10.2,' SECONDS', 1 /' DENSITY CONVERG. TO ',1PD12.5, --- 589,595 ---- CALL HPLUSF (F,H1,NORBS) C.............................................................. IF (.NOT.LAST) GO TO 20 ! CMPTIM = SECOND() - CMPTIM WRITE(6,30) ICOUNT,CMPTIM,DIFF,DELA 30 FORMAT (/' CONVERGED IN',I4,' ITERATIONS IN',F10.2,' SECONDS', 1 /' DENSITY CONVERG. TO ',1PD12.5, *************** *** 720,726 **** 2 NCLOSE,NOPEN,NDUMY,FRACT COMMON /VECTOR/ C(MORB2),EIGS(MAXORB),CA(MORB2),DUMY(MAXORB) COMMON /WMATRX/ W(N2ELEC*2) ! COMMON /COORD/ COORD(3,NUMATM) COMMON /OMVAL/ OMEGA COMMON /CHANEL/ IFILES(30) EQUIVALENCE(IW,IFILES(6)) --- 720,726 ---- 2 NCLOSE,NOPEN,NDUMY,FRACT COMMON /VECTOR/ C(MORB2),EIGS(MAXORB),CA(MORB2),DUMY(MAXORB) COMMON /WMATRX/ W(N2ELEC*2) ! COMMON /GEOM / GEO(3,NUMATM), COORD(3,NUMATM) COMMON /OMVAL/ OMEGA COMMON /CHANEL/ IFILES(30) EQUIVALENCE(IW,IFILES(6)) *************** *** 767,773 **** BAVY = 0.0D+00 BAVZ = 0.0D+00 DO 90 ID = 1,9 ! CMPTIM = SECOND(1) IA=IDA(ID) IB=IDB(ID) LAST = .FALSE. --- 767,773 ---- BAVY = 0.0D+00 BAVZ = 0.0D+00 DO 90 ID = 1,9 ! CMPTIM = SECOND() IA=IDA(ID) IB=IDB(ID) LAST = .FALSE. *************** *** 888,894 **** CALL HPLUSF(F,DA,NORBS) C.............................................................. IF (.NOT.LAST) GO TO 40 ! CMPTIM = SECOND(1) - CMPTIM WRITE(6,50) ICOUNT,CMPTIM 50 FORMAT(/' CONVERGED IN',I4,' ITERATIONS IN',F10.2, 1 ' SECONDS') --- 888,894 ---- CALL HPLUSF(F,DA,NORBS) C.............................................................. IF (.NOT.LAST) GO TO 40 ! CMPTIM = SECOND() - CMPTIM WRITE(6,50) ICOUNT,CMPTIM 50 FORMAT(/' CONVERGED IN',I4,' ITERATIONS IN',F10.2, 1 ' SECONDS') *************** *** 906,912 **** C CALCULATES THE AVERAGE VALUE OF BETA C IF ((ID .EQ. 1) .AND. (IC .EQ. 1)) THEN ! BAVX = BAVX + 3.0*BETAW ELSEIF (((ID.EQ.5).OR.(ID.EQ.9)).AND. (IC .EQ. 1)) THEN BAVX = BAVX + BETAW ELSEIF (((ID.EQ.2).OR.(ID .EQ. 4)) .AND. (IC .EQ. 2)) THEN --- 906,912 ---- C CALCULATES THE AVERAGE VALUE OF BETA C IF ((ID .EQ. 1) .AND. (IC .EQ. 1)) THEN ! BAVX = BAVX + 3.0D0*BETAW ELSEIF (((ID.EQ.5).OR.(ID.EQ.9)).AND. (IC .EQ. 1)) THEN BAVX = BAVX + BETAW ELSEIF (((ID.EQ.2).OR.(ID .EQ. 4)) .AND. (IC .EQ. 2)) THEN *************** *** 917,923 **** C CALCULATES AVERAGE BETA IN Y-DIRECTION C IF ((ID .EQ. 5) .AND. (IC .EQ. 2)) THEN ! BAVY = BAVY + 3.0*BETAW ELSEIF (((ID.EQ.2).OR.(ID .EQ. 4)) .AND. (IC .EQ. 1)) THEN BAVY = BAVY + BETAW ELSEIF (((ID.EQ.1).OR.(ID .EQ. 9)) .AND. (IC .EQ. 2)) THEN --- 917,923 ---- C CALCULATES AVERAGE BETA IN Y-DIRECTION C IF ((ID .EQ. 5) .AND. (IC .EQ. 2)) THEN ! BAVY = BAVY + 3.0D0*BETAW ELSEIF (((ID.EQ.2).OR.(ID .EQ. 4)) .AND. (IC .EQ. 1)) THEN BAVY = BAVY + BETAW ELSEIF (((ID.EQ.1).OR.(ID .EQ. 9)) .AND. (IC .EQ. 2)) THEN *************** *** 928,934 **** C CALCULATES AVERAGE BETA IN THE Z-DIRECTION C IF ((ID .EQ. 9) .AND. (IC .EQ. 3)) THEN ! BAVZ = BAVZ + 3.0 * BETAW ELSEIF (((ID.EQ.3).OR.(ID .EQ. 7)) .AND. (IC .EQ. 1)) THEN BAVZ = BAVZ + BETAW ELSEIF (((ID.EQ.6).OR.(ID .EQ. 8)) .AND. (IC .EQ. 2)) THEN --- 928,934 ---- C CALCULATES AVERAGE BETA IN THE Z-DIRECTION C IF ((ID .EQ. 9) .AND. (IC .EQ. 3)) THEN ! BAVZ = BAVZ + 3.0D0 * BETAW ELSEIF (((ID.EQ.3).OR.(ID .EQ. 7)) .AND. (IC .EQ. 1)) THEN BAVZ = BAVZ + BETAW ELSEIF (((ID.EQ.6).OR.(ID .EQ. 8)) .AND. (IC .EQ. 2)) THEN *************** *** 1027,1033 **** BAVY = 0.0D+00 BAVZ = 0.0D+00 DO 80 ID = 1,6 ! CMPTIM = SECOND(1) IA=IDA(ID) IB=IDB(ID) LAST = .FALSE. --- 1027,1033 ---- BAVY = 0.0D+00 BAVZ = 0.0D+00 DO 80 ID = 1,6 ! CMPTIM = SECOND() IA=IDA(ID) IB=IDB(ID) LAST = .FALSE. *************** *** 1135,1141 **** CALL HPLUSF(F,DA,NORBS) C.............................................................. IF (.NOT.LAST) GO TO 30 ! CMPTIM = SECOND(1) - CMPTIM WRITE(6,40) ICOUNT,CMPTIM 40 FORMAT(/' CONVERGED IN',I4,' ITERATIONS IN',F10.2, 1 ' SECONDS') --- 1135,1141 ---- CALL HPLUSF(F,DA,NORBS) C.............................................................. IF (.NOT.LAST) GO TO 30 ! CMPTIM = SECOND() - CMPTIM WRITE(6,40) ICOUNT,CMPTIM 40 FORMAT(/' CONVERGED IN',I4,' ITERATIONS IN',F10.2, 1 ' SECONDS') *************** *** 1162,1192 **** C CALCULATE AVERAGE BETA IN THE X-DIRECTION C IF ((ID .EQ. 1) .AND. (IC .EQ. 1)) THEN ! BAVX = BAVX + 3.0 * BETAW ELSEIF ((ID .EQ. 2) .AND. (IC .EQ. 2)) THEN ! BAVX = BAVX + 2.0 * BETAW ELSEIF ((ID .EQ. 3) .AND. (IC .EQ. 3)) THEN ! BAVX = BAVX + 2.0 * BETAW ELSEIF (((ID.EQ.4).OR.(ID .EQ. 6)) .AND. (IC .EQ. 1)) THEN BAVX = BAVX + BETAW ENDIF C CALCULATES AVERAGE BETA IN THE Y-DIRECTION IF ((ID .EQ. 4) .AND. (IC .EQ. 2)) THEN ! BAVY = BAVY + 3.0 * BETAW ELSEIF ((ID .EQ. 2) .AND. (IC .EQ. 1)) THEN ! BAVY = BAVY + 2.0 * BETAW ELSEIF ((ID .EQ. 5) .AND. (IC .EQ. 3)) THEN ! BAVY = BAVY + 2.0 * BETAW ELSEIF (((ID.EQ.1).OR.(ID .EQ. 6)) .AND. (IC .EQ. 2)) THEN BAVY = BAVY + BETAW ENDIF C CALCULATES AVERAGE BETA IN THE Z-DIRECTION IF ((ID .EQ. 6) .AND. (IC .EQ. 3)) THEN ! BAVZ = BAVZ + 3.0 * BETAW ELSEIF ((ID .EQ. 3) .AND. (IC .EQ. 1)) THEN ! BAVZ = BAVZ + 2.0 * BETAW ELSEIF ((ID .EQ. 5) .AND. (IC .EQ. 2)) THEN ! BAVZ = BAVZ + 2.0 * BETAW ELSEIF (((ID.EQ.4) .OR. (ID.EQ.1)) .AND. (IC .EQ. 3)) THEN BAVZ = BAVZ + BETAW ENDIF --- 1162,1192 ---- C CALCULATE AVERAGE BETA IN THE X-DIRECTION C IF ((ID .EQ. 1) .AND. (IC .EQ. 1)) THEN ! BAVX = BAVX + 3.0D0 * BETAW ELSEIF ((ID .EQ. 2) .AND. (IC .EQ. 2)) THEN ! BAVX = BAVX + 2.0D0 * BETAW ELSEIF ((ID .EQ. 3) .AND. (IC .EQ. 3)) THEN ! BAVX = BAVX + 2.0D0 * BETAW ELSEIF (((ID.EQ.4).OR.(ID .EQ. 6)) .AND. (IC .EQ. 1)) THEN BAVX = BAVX + BETAW ENDIF C CALCULATES AVERAGE BETA IN THE Y-DIRECTION IF ((ID .EQ. 4) .AND. (IC .EQ. 2)) THEN ! BAVY = BAVY + 3.0D0 * BETAW ELSEIF ((ID .EQ. 2) .AND. (IC .EQ. 1)) THEN ! BAVY = BAVY + 2.0D0 * BETAW ELSEIF ((ID .EQ. 5) .AND. (IC .EQ. 3)) THEN ! BAVY = BAVY + 2.0D0 * BETAW ELSEIF (((ID.EQ.1).OR.(ID .EQ. 6)) .AND. (IC .EQ. 2)) THEN BAVY = BAVY + BETAW ENDIF C CALCULATES AVERAGE BETA IN THE Z-DIRECTION IF ((ID .EQ. 6) .AND. (IC .EQ. 3)) THEN ! BAVZ = BAVZ + 3.0D0 * BETAW ELSEIF ((ID .EQ. 3) .AND. (IC .EQ. 1)) THEN ! BAVZ = BAVZ + 2.0D0 * BETAW ELSEIF ((ID .EQ. 5) .AND. (IC .EQ. 2)) THEN ! BAVZ = BAVZ + 2.0D0 * BETAW ELSEIF (((ID.EQ.4) .OR. (ID.EQ.1)) .AND. (IC .EQ. 3)) THEN BAVZ = BAVZ + BETAW ENDIF *************** *** 1352,1358 **** C CHECK FOR CONVERGENCE C DIFF = 0.0D00 ! MAXU = -1000.00 DO 100 I = 1,NORBS DO 90 J = 1,NORBS UDIF = UAB(I,J)-UOLD1(I,J) --- 1352,1358 ---- C CHECK FOR CONVERGENCE C DIFF = 0.0D00 ! MAXU = -1000.00D0 DO 100 I = 1,NORBS DO 90 J = 1,NORBS UDIF = UAB(I,J)-UOLD1(I,J) *************** *** 2377,2387 **** C CALCULATE THE AVERAGE GAMMA VALUE C IF (IE .LE. 3) THEN ! GAV = GAV + 3.0*YY ELSEIF (IE .GT. 9) THEN GAV = GAV + YY ELSE ! GAV = GAV + 2.0*YY ENDIF C C WRITE GAMMA(ABCD) --- 2377,2387 ---- C CALCULATE THE AVERAGE GAMMA VALUE C IF (IE .LE. 3) THEN ! GAV = GAV + 3.0D0*YY ELSEIF (IE .GT. 9) THEN GAV = GAV + YY ELSE ! GAV = GAV + 2.0D0*YY ENDIF C C WRITE GAMMA(ABCD) *************** *** 2610,2620 **** C CALCULATE THE AVERAGE GAMMA VALUE C IF (IE .LE. 3) THEN ! GAV = GAV + 3.0*YY ELSEIF (IE .GT. 9) THEN GAV = GAV + YY ELSE ! GAV = GAV + 2.0*YY ENDIF C C WRITE GAMMA(ABCD) --- 2610,2620 ---- C CALCULATE THE AVERAGE GAMMA VALUE C IF (IE .LE. 3) THEN ! GAV = GAV + 3.0D0*YY ELSEIF (IE .GT. 9) THEN GAV = GAV + YY ELSE ! GAV = GAV + 2.0D0*YY ENDIF C C WRITE GAMMA(ABCD) *************** *** 2670,2676 **** CALL DAREAD (G2Z,MAXSQ,19) C XXX CALL BETCOM (U1X,G1X,U2X,G2X,NCLOSE,NORBS,BXXX) ! BAVX = BAVX +3.0 * BXXX C YXX CALL BETCOM (U1X,G1X,U2Y,G2Y,NCLOSE,NORBS,BYXX) BAVY = BAVY + BYXX --- 2670,2676 ---- CALL DAREAD (G2Z,MAXSQ,19) C XXX CALL BETCOM (U1X,G1X,U2X,G2X,NCLOSE,NORBS,BXXX) ! BAVX = BAVX +3.0D0 * BXXX C YXX CALL BETCOM (U1X,G1X,U2Y,G2Y,NCLOSE,NORBS,BYXX) BAVY = BAVY + BYXX *************** *** 2706,2712 **** BAVX = BAVX + BXYY C YYY CALL BETCOM (U1Y,G1Y,U2Y,G2Y,NCLOSE,NORBS,BYYY) ! BAVY = BAVY + 3.0*BYYY C ZYY CALL BETCOM (U1Y,G1Y,U2Z,G2Z,NCLOSE,NORBS,BZYY) BAVZ = BAVZ + BZYY --- 2706,2712 ---- BAVX = BAVX + BXYY C YYY CALL BETCOM (U1Y,G1Y,U2Y,G2Y,NCLOSE,NORBS,BYYY) ! BAVY = BAVY + 3.0D0*BYYY C ZYY CALL BETCOM (U1Y,G1Y,U2Z,G2Z,NCLOSE,NORBS,BZYY) BAVZ = BAVZ + BZYY *************** *** 2742,2748 **** BAVY = BAVY + BYZZ C ZZZ CALL BETCOM (U1Z,G1Z,U2Z,G2Z,NCLOSE,NORBS,BZZZ) ! BAVZ = BAVZ + 3.0 * BZZZ C BAVX = BAVX/5.0D+00 BAVY = BAVY/5.0D+00 --- 2742,2748 ---- BAVY = BAVY + BYZZ C ZZZ CALL BETCOM (U1Z,G1Z,U2Z,G2Z,NCLOSE,NORBS,BZZZ) ! BAVZ = BAVZ + 3.0D0 * BZZZ C BAVX = BAVX/5.0D+00 BAVY = BAVY/5.0D+00 *************** *** 2827,2833 **** CALL DAREAD (G1Z,MAXSQ,13) C XXX CALL BETALL (U1X,G1X,U0X,G0X,U1X,G1X,NCLOSE,NORBS,BXXX) ! BAVX = BAVX + 3.0 * BXXX C YXX CALL BETALL (U1Y,G1Y,U0X,G0X,U1X,G1X,NCLOSE,NORBS,BYXX) BAVY = BAVY + BYXX --- 2827,2833 ---- CALL DAREAD (G1Z,MAXSQ,13) C XXX CALL BETALL (U1X,G1X,U0X,G0X,U1X,G1X,NCLOSE,NORBS,BXXX) ! BAVX = BAVX + 3.0D0 * BXXX C YXX CALL BETALL (U1Y,G1Y,U0X,G0X,U1X,G1X,NCLOSE,NORBS,BYXX) BAVY = BAVY + BYXX *************** *** 2863,2869 **** BAVX = BAVX + BXYY C YYY CALL BETALL (U1Y,G1Y,U0Y,G0Y,U1Y,G1Y,NCLOSE,NORBS,BYYY) ! BAVY = BAVY + 3.0 * BYYY C ZYY CALL BETALL (U1Z,G1Z,U0Y,G0Y,U1Y,G1Y,NCLOSE,NORBS,BZYY) BAVZ = BAVZ + BZYY --- 2863,2869 ---- BAVX = BAVX + BXYY C YYY CALL BETALL (U1Y,G1Y,U0Y,G0Y,U1Y,G1Y,NCLOSE,NORBS,BYYY) ! BAVY = BAVY + 3.0D0 * BYYY C ZYY CALL BETALL (U1Z,G1Z,U0Y,G0Y,U1Y,G1Y,NCLOSE,NORBS,BZYY) BAVZ = BAVZ + BZYY *************** *** 2899,2905 **** BAVY = BAVY + BYZZ C ZZZ CALL BETALL (U1Z,G1Z,U0Z,G0Z,U1Z,G1Z,NCLOSE,NORBS,BZZZ) ! BAVZ = BAVZ + 3.0 * BZZZ C BAVX = BAVX/5.0D+00 BAVY = BAVY/5.0D+00 --- 2899,2905 ---- BAVY = BAVY + BYZZ C ZZZ CALL BETALL (U1Z,G1Z,U0Z,G0Z,U1Z,G1Z,NCLOSE,NORBS,BZZZ) ! BAVZ = BAVZ + 3.0D0 * BZZZ C BAVX = BAVX/5.0D+00 BAVY = BAVY/5.0D+00 *************** *** 2985,2991 **** C C XXX CALL BETAL1 (U0X,G0X,U1X,G1X,U1X,G1X,NCLOSE,NORBS,BXXX) ! BAVX = BAVX + 3.0* BXXX C YXX CALL BETAL1 (U0Y,G0Y,U1X,G1X,U1X,G1X,NCLOSE,NORBS,BYXX) BAVY = BAVY + BYXX --- 2985,2991 ---- C C XXX CALL BETAL1 (U0X,G0X,U1X,G1X,U1X,G1X,NCLOSE,NORBS,BXXX) ! BAVX = BAVX + 3.0D0* BXXX C YXX CALL BETAL1 (U0Y,G0Y,U1X,G1X,U1X,G1X,NCLOSE,NORBS,BYXX) BAVY = BAVY + BYXX *************** *** 3021,3027 **** BAVX = BAVX + BXYY C YYY CALL BETAL1 (U0Y,G0Y,U1Y,G1Y,U1Y,G1Y,NCLOSE,NORBS,BYYY) ! BAVY = BAVY + 3.0 * BYYY C ZYY CALL BETAL1 (U0Z,G0Z,U1Y,G1Y,U1Y,G1Y,NCLOSE,NORBS,BZYY) BAVZ = BAVZ + BZYY --- 3021,3027 ---- BAVX = BAVX + BXYY C YYY CALL BETAL1 (U0Y,G0Y,U1Y,G1Y,U1Y,G1Y,NCLOSE,NORBS,BYYY) ! BAVY = BAVY + 3.0D0 * BYYY C ZYY CALL BETAL1 (U0Z,G0Z,U1Y,G1Y,U1Y,G1Y,NCLOSE,NORBS,BZYY) BAVZ = BAVZ + BZYY *************** *** 3057,3063 **** BAVY = BAVY + BYZZ C ZZZ CALL BETAL1 (U0Z,G0Z,U1Z,G1Z,U1Z,G1Z,NCLOSE,NORBS,BZZZ) ! BAVZ = BAVZ + 3.0 * BZZZ C BAVX = BAVX/5.0D+00 BAVY = BAVY/5.0D+00 --- 3057,3063 ---- BAVY = BAVY + BYZZ C ZZZ CALL BETAL1 (U0Z,G0Z,U1Z,G1Z,U1Z,G1Z,NCLOSE,NORBS,BZZZ) ! BAVZ = BAVZ + 3.0D0 * BZZZ C BAVX = BAVX/5.0D+00 BAVY = BAVY/5.0D+00 diff -cdN ../src.old//powsav.f ./powsav.f *** ../src.old//powsav.f Tue Apr 20 03:38:20 1993 --- ./powsav.f Tue Jan 17 15:31:17 1995 *************** *** 24,30 **** 1 LOCDEP(MAXPAR) COMMON /GEOKST/ NATOMS,LABELS(NUMATM), 1 NA(NUMATM),NB(NUMATM),NC(NUMATM) ! COMMON /GEOM / GEO(3,NUMATM) COMMON /LOCVAR/ LOCVAR(2,MAXPAR) COMMON /KEYWRD/ KEYWRD COMMON /VALVAR/ VALVAR(MAXPAR),NUMVAR --- 24,30 ---- 1 LOCDEP(MAXPAR) COMMON /GEOKST/ NATOMS,LABELS(NUMATM), 1 NA(NUMATM),NB(NUMATM),NC(NUMATM) ! COMMON /GEOM / GEO(3,NUMATM), XCOORD(3,NUMATM) COMMON /LOCVAR/ LOCVAR(2,MAXPAR) COMMON /KEYWRD/ KEYWRD COMMON /VALVAR/ VALVAR(MAXPAR),NUMVAR diff -cdN ../src.old//powsq.f ./powsq.f *** ../src.old//powsq.f Tue Apr 20 03:38:20 1993 --- ./powsq.f Tue Jan 17 15:30:53 1995 *************** *** 25,34 **** C ***** TEXAS. DECEMBER 1973 ***** C COMMON /GEOVAR/ NDUM,LOC(2,MAXPAR), IDUMY, XARAM(MAXPAR) ! COMMON /GEOM / GEO(3,NUMATM) COMMON /LAST / LAST COMMON /KEYWRD/ KEYWRD ! COMMON /TIME / TIME0 COMMON /NUMSCF/ NSCF COMMON /GEOSYM/ NDEP, LOCPAR(MAXPAR), IDEPFN(MAXPAR), 1 LOCDEP(MAXPAR) --- 25,37 ---- C ***** TEXAS. DECEMBER 1973 ***** C COMMON /GEOVAR/ NDUM,LOC(2,MAXPAR), IDUMY, XARAM(MAXPAR) ! COMMON /GEOM / GEO(3,NUMATM), XCOORD(3,NUMATM) COMMON /LAST / LAST COMMON /KEYWRD/ KEYWRD ! C ***** Modified by Jiro Toyoda at 1994-05-25 ***** ! C COMMON /TIME / TIME0 ! COMMON /TIMEC / TIME0 ! C ***************************** at 1994-05-25 ***** COMMON /NUMSCF/ NSCF COMMON /GEOSYM/ NDEP, LOCPAR(MAXPAR), IDEPFN(MAXPAR), 1 LOCDEP(MAXPAR) diff -cdN ../src.old//prtdrc.f ./prtdrc.f *** ../src.old//prtdrc.f Tue Apr 20 03:38:20 1993 --- ./prtdrc.f Thu Jan 26 10:35:35 1995 *************** *** 34,44 **** --- 34,46 ---- 1GEO(3*NUMATM), VREF(MAXPAR), VREF0(MAXPAR), TSTEPS(100), ETOT3(3), 2XTOT3(3) SAVE REFSCF, COTYPE + SAVE TURN LOGICAL TURN, PARMAX, LDRC, GOTURN CHARACTER*241 KEYWRD, TEXT1*3, TEXT2*2, COTYPE(3)*2 DATA ICALCN/0/ DATA REFSCF/0.D0/ DATA COTYPE/'BL','BA','DI'/ + DATA TURN/.FALSE./ IF (ICALCN.NE.NUMCAL) THEN ICALCN=NUMCAL DO 10 I=1,NVAR *************** *** 276,282 **** 100 TSTEPS(I)=(-BB+SIGN(SQRT(BB*BB-4.D0*(AA*C1)),BB))/(2.D0*A 1A) ENDIF ! FRACT=-.1 REFSCF=REFSCF+NFRACT*STEPH ENDIF ELSEIF(STEPT.NE.0.D0) THEN --- 278,284 ---- 100 TSTEPS(I)=(-BB+SIGN(SQRT(BB*BB-4.D0*(AA*C1)),BB))/(2.D0*A 1A) ENDIF ! FRACT=-.1D0 REFSCF=REFSCF+NFRACT*STEPH ENDIF ELSEIF(STEPT.NE.0.D0) THEN *************** *** 319,331 **** 1A) ENDIF REFX=REFX+NFRACT*STEPX ! FRACT=-.1 ENDIF ELSE C C PRINT EVERY POINT. C ! FRACT=0.0 ENDIF IF(FRACT.LT.-9.D0)GOTO 170 TURN=(TURN.OR.ABS(FRACT-1.D0).GT.1.D-6) --- 321,333 ---- 1A) ENDIF REFX=REFX+NFRACT*STEPX ! FRACT=-.1D0 ENDIF ELSE C C PRINT EVERY POINT. C ! FRACT=0.0D0 ENDIF IF(FRACT.LT.-9.D0)GOTO 170 TURN=(TURN.OR.ABS(FRACT-1.D0).GT.1.D-6) diff -cdN ../src.old//react1.f ./react1.f *** ../src.old//react1.f Tue Apr 20 03:38:20 1993 --- ./react1.f Tue Jan 17 15:27:42 1995 *************** *** 2,8 **** IMPLICIT DOUBLE PRECISION (A-H,O-Z) REAL PASTOR, PBSTOR INCLUDE 'SIZES' ! COMMON /GEOM / GEO(3,NUMATM) DIMENSION GEOA(3,NUMATM), GEOVEC(3,NUMATM), 1 PASTOR(MPACK), 2 PBSTOR(MPACK), XOLD(MAXPAR), GROLD(MAXPAR) --- 2,8 ---- IMPLICIT DOUBLE PRECISION (A-H,O-Z) REAL PASTOR, PBSTOR INCLUDE 'SIZES' ! COMMON /GEOM / GEO(3,NUMATM), XCOORD(3,NUMATM) DIMENSION GEOA(3,NUMATM), GEOVEC(3,NUMATM), 1 PASTOR(MPACK), 2 PBSTOR(MPACK), XOLD(MAXPAR), GROLD(MAXPAR) *************** *** 254,260 **** STEP=MIN(SWAP,0.5D0, 6.D0/GNORM, DELL,STEPMX*STEP0+0.005D0) STEP=MIN(0.2D0,STEP/STEP0)*STEP0 SWAP=SWAP+1.D0 ! DELL=DELL+0.1 WRITE(6,'('' BAR SHORTENED BY'',F12.7,'' PERCENT'')') 1STEP/STEP0*100.D0 STEP0=STEP0-STEP --- 254,260 ---- STEP=MIN(SWAP,0.5D0, 6.D0/GNORM, DELL,STEPMX*STEP0+0.005D0) STEP=MIN(0.2D0,STEP/STEP0)*STEP0 SWAP=SWAP+1.D0 ! DELL=DELL+0.1D0 WRITE(6,'('' BAR SHORTENED BY'',F12.7,'' PERCENT'')') 1STEP/STEP0*100.D0 STEP0=STEP0-STEP *************** *** 330,336 **** EOLD=ESCF SUM=GOLD GOLD=GNORM ! I=1.7+ONE*0.5 IF(GNORM.GT.10.D0)GOK(I)=.TRUE. GNORM=SUM DO 210 I=1,NATOMS --- 330,336 ---- EOLD=ESCF SUM=GOLD GOLD=GNORM ! I=1.7D0+ONE*0.5D0 IF(GNORM.GT.10.D0)GOK(I)=.TRUE. GNORM=SUM DO 210 I=1,NATOMS diff -cdN ../src.old//readmo.f ./readmo.f *** ../src.old//readmo.f Tue Apr 20 03:38:20 1993 --- ./readmo.f Thu Jan 26 11:07:21 1995 *************** *** 51,57 **** DIMENSION LOPT(3,NUMATM) CHARACTER KEYWRD*241, KOMENT*81, TITLE*81, LINE*80, BANNER*80 CHARACTER KEYS(80)*1, SPACE*1, SPACE2*2, CH*1, CH2*2 ! CHARACTER ELEMNT*2, IDATE*24, GETNAM*80, NAME*4 COMMON /KEYWRD/ KEYWRD COMMON /TITLES/ KOMENT,TITLE COMMON /GEOVAR/ NVAR, LOC(2,MAXPAR), IDUMY, XPARAM(MAXPAR) --- 51,57 ---- DIMENSION LOPT(3,NUMATM) CHARACTER KEYWRD*241, KOMENT*81, TITLE*81, LINE*80, BANNER*80 CHARACTER KEYS(80)*1, SPACE*1, SPACE2*2, CH*1, CH2*2 ! CHARACTER ELEMNT*2, IDATE*24, GETNAM*80, NAME*4, NAMO*4, ISTA*4 COMMON /KEYWRD/ KEYWRD COMMON /TITLES/ KOMENT,TITLE COMMON /GEOVAR/ NVAR, LOC(2,MAXPAR), IDUMY, XPARAM(MAXPAR) *************** *** 62,72 **** * NMIDLE(NUMATM),NLAST(NUMATM),NORBS,NELECS,NALPHA,NBETA, * NCLOSE,NOPEN,NDUMY,FRACT COMMON /OKMANY/ ISOK ! PARAMETER (MXDIM=MAXORB+NUMATM) COMMON /SYMRES/ TRANS,RTR,SIG,NAME,NAMO(MXDIM),INDX(MXDIM), * ISTA(2) COMMON /ISTOPE/ AMS(107) ! COMMON /GEOM / GEO(3,NUMATM) COMMON /NUMCAL/ NUMCAL COMMON /GEOKST/ NATOMS,LABELS(NUMATM), 1NA(NUMATM),NB(NUMATM),NC(NUMATM) --- 62,72 ---- * NMIDLE(NUMATM),NLAST(NUMATM),NORBS,NELECS,NALPHA,NBETA, * NCLOSE,NOPEN,NDUMY,FRACT COMMON /OKMANY/ ISOK ! PARAMETER (MXDIM=MAXPAR+NUMATM) COMMON /SYMRES/ TRANS,RTR,SIG,NAME,NAMO(MXDIM),INDX(MXDIM), * ISTA(2) COMMON /ISTOPE/ AMS(107) ! COMMON /GEOM / GEO(3,NUMATM), XCOORD(3,NUMATM) COMMON /NUMCAL/ NUMCAL COMMON /GEOKST/ NATOMS,LABELS(NUMATM), 1NA(NUMATM),NB(NUMATM),NC(NUMATM) *************** *** 74,80 **** 1 LOCDEP(MAXPAR) LOGICAL INT, AIGEO, ISOK SAVE SPACE, SPACE2, IREACT, INT ! DIMENSION COORD(3,NUMATM),VALUE(40) EQUIVALENCE (KEYS(1),KEYWRD) DATA SPACE, SPACE2/' ',' '/ CONVTR=2.D0*ASIN(1.D0)/180.D0 --- 74,80 ---- 1 LOCDEP(MAXPAR) LOGICAL INT, AIGEO, ISOK SAVE SPACE, SPACE2, IREACT, INT ! DIMENSION COORD(3,NUMATM),VALUE(40),C(1) EQUIVALENCE (KEYS(1),KEYWRD) DATA SPACE, SPACE2/' ',' '/ CONVTR=2.D0*ASIN(1.D0)/180.D0 *************** *** 429,434 **** --- 429,437 ---- 240 CONTINUE ENDIF ENDIF + C + C C is not actually used in this call. + C CALL SYMTRZ(COORD,C,NORBS,NORBS,.FALSE.,.FALSE.) WRITE(6,'(//'' MOLECULAR POINT GROUP : '',A4)') NAME IF( INDEX(KEYWRD,' XYZ') .NE. 0 )THEN diff -cdN ../src.old//setupg.f ./setupg.f *** ../src.old//setupg.f Tue Apr 20 03:38:20 1993 --- ./setupg.f Tue Jan 17 11:45:47 1995 *************** *** 4,10 **** COMMON /EXPONT/ ZS(107),ZP(107),ZD(107) COMMON /NATYPE/ NZTYPE(107),MTYPE(30),LTYPE COMMON /TEMP/ CC(60,6),ZZ(60,6) ! COMMON /STO6G/ ALLC(6,5,2),ALLZ(6,5,2) C SET-UP THE STEWART'S STO-6G EXPANSIONS C 1S ALLZ(1,1,1) =2.310303149D01 --- 4,10 ---- COMMON /EXPONT/ ZS(107),ZP(107),ZD(107) COMMON /NATYPE/ NZTYPE(107),MTYPE(30),LTYPE COMMON /TEMP/ CC(60,6),ZZ(60,6) ! COMMON /STO6G/ ALLC(6,6,2),ALLZ(6,6,2) C SET-UP THE STEWART'S STO-6G EXPANSIONS C 1S ALLZ(1,1,1) =2.310303149D01 diff -cdN ../src.old//sympro.f ./sympro.f *** ../src.old//sympro.f Tue Apr 20 03:38:20 1993 --- ./sympro.f Wed Jan 25 16:06:10 1995 *************** *** 2,8 **** IMPLICIT DOUBLE PRECISION (A-H,O-Z) INCLUDE 'SIZES' DIMENSION H(*), DELDIP(3,*) ! COMMON /SYMOPS/ R( 9,120), NSYM, IPO(NUMATM,120), NENT COMMON /SYMOPC/ ISYMT(6) CHARACTER*10 ISYMT COMMON /ATOMS/ COORD, NATOMS, NVAR --- 2,8 ---- IMPLICIT DOUBLE PRECISION (A-H,O-Z) INCLUDE 'SIZES' DIMENSION H(*), DELDIP(3,*) ! COMMON /SYMOPS/ R(14,120), NSYM, IPO(NUMATM,120), NENT COMMON /SYMOPC/ ISYMT(6) CHARACTER*10 ISYMT COMMON /ATOMS/ COORD, NATOMS, NVAR *************** *** 26,32 **** SUBROUTINE SYMR IMPLICIT DOUBLE PRECISION (A-H,O-Z) INCLUDE 'SIZES' ! COMMON /SYMOPS/ R(9,120), NSYM, IPO(NUMATM,120), NENT COMMON /SYMOPC/ ISYMT(6) CHARACTER*10 ISYMT ***************************************************************** --- 26,32 ---- SUBROUTINE SYMR IMPLICIT DOUBLE PRECISION (A-H,O-Z) INCLUDE 'SIZES' ! COMMON /SYMOPS/ R(14,120), NSYM, IPO(NUMATM,120), NENT COMMON /SYMOPC/ ISYMT(6) CHARACTER*10 ISYMT ***************************************************************** *************** *** 391,397 **** IMPLICIT DOUBLE PRECISION (A-H,O-Z) INCLUDE 'SIZES' DIMENSION H(*), DIP(3,*) ! COMMON /SYMOPS/ R( 9,120), NSYM, IPO(NUMATM,120), NENT COMMON /SYMOPC/ ISYMT(6) CHARACTER*10 ISYMT ***************************************************************** --- 391,397 ---- IMPLICIT DOUBLE PRECISION (A-H,O-Z) INCLUDE 'SIZES' DIMENSION H(*), DIP(3,*) ! COMMON /SYMOPS/ R(14,120), NSYM, IPO(NUMATM,120), NENT COMMON /SYMOPC/ ISYMT(6) CHARACTER*10 ISYMT ***************************************************************** *************** *** 454,472 **** C IF (K .GT. L) THEN IEL33 = (3*K*(3*K-1))/2 + 3*L ! TEMP(9) = 0.5 * H(IEL33) ! TEMP(8) = 0.5 * H(IEL33-1) ! TEMP(7) = 0.5 * H(IEL33-2) ! TEMP(6) = 0.5 * H(IEL33-K*3+1) ! TEMP(5) = 0.5 * H(IEL33-K*3) ! TEMP(4) = 0.5 * H(IEL33-K*3-1) ! TEMP(3) = 0.5 * H(IEL33-6*K+3) ! TEMP(2) = 0.5 * H(IEL33-6*K+2) ! TEMP(1) = 0.5 * H(IEL33-6*K+1) ELSE IEL33 = (3*L*(3*L-1))/2 + 3*K ! FACT = 1.0 ! IF (L .LT. I) FACT = 0.5 TEMP(9) = FACT * H(IEL33) TEMP(6) = FACT * H(IEL33-1) TEMP(3) = FACT * H(IEL33-2) --- 454,472 ---- C IF (K .GT. L) THEN IEL33 = (3*K*(3*K-1))/2 + 3*L ! TEMP(9) = 0.5D0 * H(IEL33) ! TEMP(8) = 0.5D0 * H(IEL33-1) ! TEMP(7) = 0.5D0 * H(IEL33-2) ! TEMP(6) = 0.5D0 * H(IEL33-K*3+1) ! TEMP(5) = 0.5D0 * H(IEL33-K*3) ! TEMP(4) = 0.5D0 * H(IEL33-K*3-1) ! TEMP(3) = 0.5D0 * H(IEL33-6*K+3) ! TEMP(2) = 0.5D0 * H(IEL33-6*K+2) ! TEMP(1) = 0.5D0 * H(IEL33-6*K+1) ELSE IEL33 = (3*L*(3*L-1))/2 + 3*K ! FACT = 1.0D0 ! IF (L .LT. I) FACT = 0.5D0 TEMP(9) = FACT * H(IEL33) TEMP(6) = FACT * H(IEL33-1) TEMP(3) = FACT * H(IEL33-2) *************** *** 495,509 **** C Now, to do the diagonal term C IEL33 = (3*K*(3*K+1))/2 ! TEMP(9) = 0.5 * H(IEL33) ! TEMP(8) = 0.5 * H(IEL33-1) ! TEMP(7) = 0.5 * H(IEL33-2) TEMP(6) = TEMP(8) ! TEMP(5) = 0.5 * H(IEL33-K*3) ! TEMP(4) = 0.5 * H(IEL33-K*3-1) TEMP(3) = TEMP(7) TEMP(2) = TEMP(4) ! TEMP(1) = 0.5 * H(IEL33-6*K+1) C CALL MAT33(R(1,N), TEMP, TEMP2) C --- 495,509 ---- C Now, to do the diagonal term C IEL33 = (3*K*(3*K+1))/2 ! TEMP(9) = 0.5D0 * H(IEL33) ! TEMP(8) = 0.5D0 * H(IEL33-1) ! TEMP(7) = 0.5D0 * H(IEL33-2) TEMP(6) = TEMP(8) ! TEMP(5) = 0.5D0 * H(IEL33-K*3) ! TEMP(4) = 0.5D0 * H(IEL33-K*3-1) TEMP(3) = TEMP(7) TEMP(2) = TEMP(4) ! TEMP(1) = 0.5D0 * H(IEL33-6*K+1) C CALL MAT33(R(1,N), TEMP, TEMP2) C *************** *** 553,559 **** IMPLICIT DOUBLE PRECISION (A-H,O-Z) INCLUDE 'SIZES' DIMENSION E(NUMAT*3), V(NUMAT*NUMAT*9) ! COMMON /SYMOPS/ R( 9,120), NSYM, IPO(NUMATM,120), NENT COMMON /SYMOPC/ ISYMT(6) CHARACTER*10 ISYMT ********************************************************************* --- 553,559 ---- IMPLICIT DOUBLE PRECISION (A-H,O-Z) INCLUDE 'SIZES' DIMENSION E(NUMAT*3), V(NUMAT*NUMAT*9) ! COMMON /SYMOPS/ R(14,120), NSYM, IPO(NUMATM,120), NENT COMMON /SYMOPC/ ISYMT(6) CHARACTER*10 ISYMT ********************************************************************* *************** *** 598,604 **** 1 V(J*3-1+K*NVAR)*R(6,N)+ 2 V(J*3 +K*NVAR)*R(9,N) 10 CONTINUE ! T2(K+1,N) = 0.0 DO 20 I = 1, NVAR T2(K+1,N) = T2(K+1,N) + T1(I)*V(I+K*NVAR) 20 CONTINUE --- 598,604 ---- 1 V(J*3-1+K*NVAR)*R(6,N)+ 2 V(J*3 +K*NVAR)*R(9,N) 10 CONTINUE ! T2(K+1,N) = 0.0D0 DO 20 I = 1, NVAR T2(K+1,N) = T2(K+1,N) + T1(I)*V(I+K*NVAR) 20 CONTINUE *************** *** 631,637 **** IMPLICIT DOUBLE PRECISION (A-H,O-Z) INCLUDE 'SIZES' DIMENSION H(*), DELDIP(3,*) ! COMMON /SYMOPS/ R( 9,120), NSYM, IPO(NUMATM,120), NENT COMMON /SYMOPC/ ISYMT(6) CHARACTER*10 ISYMT ***************************************************************** --- 631,637 ---- IMPLICIT DOUBLE PRECISION (A-H,O-Z) INCLUDE 'SIZES' DIMENSION H(*), DELDIP(3,*) ! COMMON /SYMOPS/ R(14,120), NSYM, IPO(NUMATM,120), NENT COMMON /SYMOPC/ ISYMT(6) CHARACTER*10 ISYMT ***************************************************************** *************** *** 821,827 **** SUBROUTINE SYMP IMPLICIT DOUBLE PRECISION (A-H,O-Z) INCLUDE 'SIZES' ! COMMON /SYMOPS/ R(9,120), NSYM, IPO(NUMATM,120), NENT COMMON /SYMOPC/ ISYMT(6) CHARACTER*10 ISYMT CHARACTER*5 OPER --- 821,827 ---- SUBROUTINE SYMP IMPLICIT DOUBLE PRECISION (A-H,O-Z) INCLUDE 'SIZES' ! COMMON /SYMOPS/ R(14,120), NSYM, IPO(NUMATM,120), NENT COMMON /SYMOPC/ ISYMT(6) CHARACTER*10 ISYMT CHARACTER*5 OPER *************** *** 1001,1007 **** GOTO 20 ENDIF ANG = ACOS(TRACE) ! AFULL = ACOS(-1.0)*2.D0 DO 10 I = 3, 18 ANS = I*ANG/AFULL IF (ABS(ANS - NINT(ANS)) .LE. 2.5D-3) THEN --- 1001,1007 ---- GOTO 20 ENDIF ANG = ACOS(TRACE) ! AFULL = ACOS(-1.0D0)*2.D0 DO 10 I = 3, 18 ANS = I*ANG/AFULL IF (ABS(ANS - NINT(ANS)) .LE. 2.5D-3) THEN diff -cdN ../src.old//symtry.f ./symtry.f *** ../src.old//symtry.f Tue Apr 20 03:38:20 1993 --- ./symtry.f Tue Jan 17 15:26:48 1995 *************** *** 1,7 **** SUBROUTINE SYMTRY IMPLICIT DOUBLE PRECISION (A-H,O-Z) INCLUDE 'SIZES' ! COMMON /GEOM / GEO(3,NUMATM) COMMON /GEOSYM/ NDEP, LOCPAR(MAXPAR), IDEPFN(MAXPAR), 1 LOCDEP(MAXPAR) C********************************************************************** --- 1,7 ---- SUBROUTINE SYMTRY IMPLICIT DOUBLE PRECISION (A-H,O-Z) INCLUDE 'SIZES' ! COMMON /GEOM / GEO(3,NUMATM), XCOORD(3,NUMATM) COMMON /GEOSYM/ NDEP, LOCPAR(MAXPAR), IDEPFN(MAXPAR), 1 LOCDEP(MAXPAR) C********************************************************************** diff -cdN ../src.old//symtrz.f ./symtrz.f *** ../src.old//symtrz.f Tue Apr 20 03:38:20 1993 --- ./symtrz.f Fri Jan 27 15:15:40 1995 *************** *** 167,173 **** INCLUDE 'SIZES' PARAMETER (MXDIM=MAXPAR+NUMATM) CHARACTER*4 NAME,NAMO,ISTA ! COMMON /S00002/ NUMAT,NORBS,NCDIM,IQUAL,NDORBS,IERROR COMMON /S00003/ IELEM(20),ELEM(3,3,20),CUB(3,3),JELEM(20,NUMATM) COMMON /S00004/ SHIFT(3),R(3,3),VECT(2,MXDIM) COMMON/SYMRES/ TRANS,RTR,SIG,NAME,NAMO(MXDIM),INDEX(MXDIM),ISTA(2) --- 167,173 ---- INCLUDE 'SIZES' PARAMETER (MXDIM=MAXPAR+NUMATM) CHARACTER*4 NAME,NAMO,ISTA ! COMMON /S00002/ NUMAT,NORBS,NADIM,NCDIM,IQUAL,NDORBS,IERROR COMMON /S00003/ IELEM(20),ELEM(3,3,20),CUB(3,3),JELEM(20,NUMATM) COMMON /S00004/ SHIFT(3),R(3,3),VECT(2,MXDIM) COMMON/SYMRES/ TRANS,RTR,SIG,NAME,NAMO(MXDIM),INDEX(MXDIM),ISTA(2) *************** *** 179,191 **** DATA TOLER,BIG/ 0.1D0,1.D35 / DO 2 I=1,3 DO 1 J=1,3 ! 1 CUB(I,J)=0. ! 2 CUB(I,I)=1. DO 3 I=1,20 CALL R00006(I,I) 3 IELEM(I)=0 DO 4 I=1,3 ! 4 SHIFT(I)=0. WMOL=0.D0 DO 5 I=1,NUMAT WMOL=WMOL+ATMASS(I) --- 179,191 ---- DATA TOLER,BIG/ 0.1D0,1.D35 / DO 2 I=1,3 DO 1 J=1,3 ! 1 CUB(I,J)=0.D0 ! 2 CUB(I,I)=1.D0 DO 3 I=1,20 CALL R00006(I,I) 3 IELEM(I)=0 DO 4 I=1,3 ! 4 SHIFT(I)=0.D0 WMOL=0.D0 DO 5 I=1,NUMAT WMOL=WMOL+ATMASS(I) *************** *** 198,204 **** 6 COORD(I,K)=COORD(I,K)-SHIFT(I) DO 7 J=1,I IJ=IJ+1 ! F(IJ)=0. DO 7 K=1,NUMAT TERM=ATMASS(K)*COORD(I,K)*COORD(J,K) 7 F(IJ)=F(IJ)+TERM --- 198,204 ---- 6 COORD(I,K)=COORD(I,K)-SHIFT(I) DO 7 J=1,I IJ=IJ+1 ! F(IJ)=0.D0 DO 7 K=1,NUMAT TERM=ATMASS(K)*COORD(I,K)*COORD(J,K) 7 F(IJ)=F(IJ)+TERM *************** *** 320,325 **** --- 320,326 ---- EW(I)=TOTAL-EW(I) DO 26 J=1,NUMAT 26 COORD(I,J)=COORD(I,J)+SHIFT(I) + JGROUP = 0 CALL R00008(JGROUP,NCODE) IF(JGROUP.LT.1) IERROR=2 TOTAL=EW(1)*EW(2)*EW(3)/(SIG*SIG) *************** *** 334,340 **** IMPLICIT DOUBLE PRECISION (A-H,O-Z) INCLUDE 'SIZES' PARAMETER (MXDIM=MAXPAR+NUMATM) ! COMMON /S00002/ NUMAT,NORBS,NCDIM,IQUAL,NDORBS,IERROR COMMON /S00004/ SHIFT(3),R(3,3),VECT(2,MXDIM) DIMENSION COORD(3,NUMATM) CALL R00005(COORD,-1) --- 335,341 ---- IMPLICIT DOUBLE PRECISION (A-H,O-Z) INCLUDE 'SIZES' PARAMETER (MXDIM=MAXPAR+NUMATM) ! COMMON /S00002/ NUMAT,NORBS,NADIM,NCDIM,IQUAL,NDORBS,IERROR COMMON /S00004/ SHIFT(3),R(3,3),VECT(2,MXDIM) DIMENSION COORD(3,NUMATM) CALL R00005(COORD,-1) *************** *** 352,363 **** IMPLICIT DOUBLE PRECISION (A-H,O-Z) INCLUDE 'SIZES' PARAMETER (MXDIM=MAXPAR+NUMATM) ! COMMON /S00002/ NUMAT,NORBS,NCDIM,IQUAL,NDORBS,IERROR COMMON /S00003/ IELEM(20),ELEM(3,3,20),CUB(3,3),JELEM(20,NUMATM) COMMON /S00004/ SHIFT(3),R(3,3),VECT(2,MXDIM) DIMENSION COORD(3,NUMATM),NAT(NUMATM),WINK(2) DATA BIG,TOLER / 1.D35,0.1/ ! DATA WINK(1),WINK(2)/ 0.955316618125, 0.6523581398 / GOTO (1,5),JUMP 1 IELEM(19)=1 INDEX=0 --- 353,364 ---- IMPLICIT DOUBLE PRECISION (A-H,O-Z) INCLUDE 'SIZES' PARAMETER (MXDIM=MAXPAR+NUMATM) ! COMMON /S00002/ NUMAT,NORBS,NADIM,NCDIM,IQUAL,NDORBS,IERROR COMMON /S00003/ IELEM(20),ELEM(3,3,20),CUB(3,3),JELEM(20,NUMATM) COMMON /S00004/ SHIFT(3),R(3,3),VECT(2,MXDIM) DIMENSION COORD(3,NUMATM),NAT(NUMATM),WINK(2) DATA BIG,TOLER / 1.D35,0.1/ ! DATA WINK(1),WINK(2)/ 0.955316618125D0, 0.6523581398D0 / GOTO (1,5),JUMP 1 IELEM(19)=1 INDEX=0 *************** *** 378,395 **** BUFF1=SQRT(R(1,3)**2+R(3,3)**2) IF(BUFF.GT.BUFF1) GOTO 3 R(1,1)= R(3,3)/BUFF1 ! R(2,1)=0. R(3,1)=-R(1,3)/BUFF1 GOTO 4 3 R(1,1)= R(2,3)/BUFF R(2,1)=-R(1,3)/BUFF ! R(3,1)=0. 4 R(1,2)= R(2,3)*R(3,1)-R(2,1)*R(3,3) R(2,2)= R(3,3)*R(1,1)-R(3,1)*R(1,3) R(3,2)= R(1,3)*R(2,1)-R(1,1)*R(2,3) CALL R00005(COORD,1) RETURN ! 5 WINK2=0. IF(IELEM(8).LT.1) GOTO 8 DO 6 I=1,2 JOTA=18-4*I --- 379,396 ---- BUFF1=SQRT(R(1,3)**2+R(3,3)**2) IF(BUFF.GT.BUFF1) GOTO 3 R(1,1)= R(3,3)/BUFF1 ! R(2,1)=0.D0 R(3,1)=-R(1,3)/BUFF1 GOTO 4 3 R(1,1)= R(2,3)/BUFF R(2,1)=-R(1,3)/BUFF ! R(3,1)=0.D0 4 R(1,2)= R(2,3)*R(3,1)-R(2,1)*R(3,3) R(2,2)= R(3,3)*R(1,1)-R(3,1)*R(1,3) R(3,2)= R(1,3)*R(2,1)-R(1,1)*R(2,3) CALL R00005(COORD,1) RETURN ! 5 WINK2=0.D0 IF(IELEM(8).LT.1) GOTO 8 DO 6 I=1,2 JOTA=18-4*I *************** *** 400,407 **** CALL R00007(NAT,COORD,JOTA) IF(IELEM(JOTA).GT.0) GOTO 7 WINK2=-WINK2 ! SINB=SIN(2.*WINK2) ! COSB=COS(2.*WINK2) CALL R00002(COORD,SINB,COSB,1,3) CALL R00007(NAT,COORD,JOTA) IF(IELEM(JOTA).GT.0) GOTO 7 --- 401,408 ---- CALL R00007(NAT,COORD,JOTA) IF(IELEM(JOTA).GT.0) GOTO 7 WINK2=-WINK2 ! SINB=SIN(2.D0*WINK2) ! COSB=COS(2.D0*WINK2) CALL R00002(COORD,SINB,COSB,1,3) CALL R00007(NAT,COORD,JOTA) IF(IELEM(JOTA).GT.0) GOTO 7 *************** *** 421,427 **** IF(IELEM(9).GT.0) GOTO 9 WINK2=-WINK2 GOTO 10 ! 9 CALL R00002(COORD,0.707106781186,0.707106781186,1,2) 10 CUB(1,1)=COS(WINK2) CUB(3,3)=CUB(1,1) CUB(1,3)=SIN(WINK2) --- 422,428 ---- IF(IELEM(9).GT.0) GOTO 9 WINK2=-WINK2 GOTO 10 ! 9 CALL R00002(COORD,0.707106781186D0,0.707106781186D0,1,2) 10 CUB(1,1)=COS(WINK2) CUB(3,3)=CUB(1,1) CUB(1,3)=SIN(WINK2) *************** *** 442,448 **** DIMENSION HELP(3,3),FMAT(3,3) DO 1 I=1,3 DO 1 J=1,3 ! HELP(I,J)=0. DO 1 K=1,3 DO 1 L=1,3 1 HELP(I,J)=HELP(I,J)+FMAT(I,L)*FMAT(J,K)*ELEM(L,K,IPLACE) --- 443,449 ---- DIMENSION HELP(3,3),FMAT(3,3) DO 1 I=1,3 DO 1 J=1,3 ! HELP(I,J)=0.D0 DO 1 K=1,3 DO 1 L=1,3 1 HELP(I,J)=HELP(I,J)+FMAT(I,L)*FMAT(J,K)*ELEM(L,K,IPLACE) *************** *** 458,464 **** IMPLICIT DOUBLE PRECISION (A-H,O-Z) INCLUDE 'SIZES' PARAMETER (MXDIM=MAXPAR+NUMATM) ! COMMON /S00002/ NUMAT,NORBS,NCDIM,IQUAL,NDORBS,IERROR COMMON /S00004/ SHIFT(3),R(3,3),VECT(2,MXDIM) DIMENSION COORD(3,NUMATM),HELP(3) IF(JUMP.LT.0) GOTO 3 --- 459,465 ---- IMPLICIT DOUBLE PRECISION (A-H,O-Z) INCLUDE 'SIZES' PARAMETER (MXDIM=MAXPAR+NUMATM) ! COMMON /S00002/ NUMAT,NORBS,NADIM,NCDIM,IQUAL,NDORBS,IERROR COMMON /S00004/ SHIFT(3),R(3,3),VECT(2,MXDIM) DIMENSION COORD(3,NUMATM),HELP(3) IF(JUMP.LT.0) GOTO 3 *************** *** 466,472 **** DO 1 J=1,3 1 HELP(J)=COORD(J,I) DO 2 J=1,3 ! COORD(J,I)=0. DO 2 K=1,3 2 COORD(J,I)=COORD(J,I)+R(K,J)*HELP(K) RETURN --- 467,473 ---- DO 1 J=1,3 1 HELP(J)=COORD(J,I) DO 2 J=1,3 ! COORD(J,I)=0.D0 DO 2 K=1,3 2 COORD(J,I)=COORD(J,I)+R(K,J)*HELP(K) RETURN *************** *** 474,480 **** DO 4 J=1,3 4 HELP(J)=COORD(J,I) DO 5 J=1,3 ! COORD(J,I)=0. DO 5 K=1,3 5 COORD(J,I)=COORD(J,I)+R(J,K)*HELP(K) RETURN --- 475,481 ---- DO 4 J=1,3 4 HELP(J)=COORD(J,I) DO 5 J=1,3 ! COORD(J,I)=0.D0 DO 5 K=1,3 5 COORD(J,I)=COORD(J,I)+R(J,K)*HELP(K) RETURN *************** *** 507,513 **** DATA J(1,18),J(2,18),J(3,18) / 12 , 0 , -1 / DATA J(1,19),J(2,19),J(3,19) / 5 , 0 , -1 / DATA J(1,20),J(2,20),J(3,20) / 0 , 0 , -1 / ! DATA TWOPI / 6.283185308 / DO 2 I=1,3 DO 1 K=1,3 1 ELEM(I,K,IPLACE)=0. --- 508,514 ---- DATA J(1,18),J(2,18),J(3,18) / 12 , 0 , -1 / DATA J(1,19),J(2,19),J(3,19) / 5 , 0 , -1 / DATA J(1,20),J(2,20),J(3,20) / 0 , 0 , -1 / ! DATA TWOPI / 6.283185308D0 / DO 2 I=1,3 DO 1 K=1,3 1 ELEM(I,K,IPLACE)=0. *************** *** 521,528 **** ELEM(1,2,IPLACE)=-ELEM(2,1,IPLACE) 3 IF((IOPER.EQ.8).OR.(IOPER.EQ.15)) CALL R00004(CUB,IPLACE) RETURN ! 4 ELEM(1,2,IPLACE)=1. ! ELEM(2,1,IPLACE)=1. RETURN END C --- 522,529 ---- ELEM(1,2,IPLACE)=-ELEM(2,1,IPLACE) 3 IF((IOPER.EQ.8).OR.(IOPER.EQ.15)) CALL R00004(CUB,IPLACE) RETURN ! 4 ELEM(1,2,IPLACE)=1.D0 ! ELEM(2,1,IPLACE)=1.D0 RETURN END C *************** *** 532,538 **** IMPLICIT DOUBLE PRECISION (A-H,O-Z) INCLUDE 'SIZES' DIMENSION NAT(NUMATM),COORD(3,NUMATM),HELP(3),E(3,3) ! COMMON /S00002/ NUMAT,NORBS,NCDIM,IQUAL,NDORBS,IERROR COMMON /S00003/ IELEM(20),ELEM(3,3,20),CUB(3,3),JELEM(20,NUMATM) DATA TOLER / 0.01 D0/ IRESUL=1 --- 533,539 ---- IMPLICIT DOUBLE PRECISION (A-H,O-Z) INCLUDE 'SIZES' DIMENSION NAT(NUMATM),COORD(3,NUMATM),HELP(3),E(3,3) ! COMMON /S00002/ NUMAT,NORBS,NADIM,NCDIM,IQUAL,NDORBS,IERROR COMMON /S00003/ IELEM(20),ELEM(3,3,20),CUB(3,3),JELEM(20,NUMATM) DATA TOLER / 0.01 D0/ IRESUL=1 *************** *** 932,938 **** .3HSIU , 1 , 1 , -1 , .3HPIU , 2 , 0 , -2 , .3HDEU , 2 , -2 , -2 / ! SIG=1. I=IGROUP IF(NCODE.LT.0) GOTO 2 IGROUP=0 --- 933,939 ---- .3HSIU , 1 , 1 , -1 , .3HPIU , 2 , 0 , -2 , .3HDEU , 2 , -2 , -2 / ! SIG=1.D0 I=IGROUP IF(NCODE.LT.0) GOTO 2 IGROUP=0 *************** *** 969,981 **** JX(2,1)=1 JX(3,1)=0 J2=J2+JX(2,K) ! BUFF=1. 3 IF(BUFF.LT.10.) GOTO 4 NZZ=JTAB(JGROUP) NZ=NZZ/10 FZ=NZ FN=NZZ-10*NZ ! BUFF=2.*COS(6.283185307179*FN/FZ) 4 T(I,K)=BUFF LINA=IGROUP-41 RETURN --- 970,982 ---- JX(2,1)=1 JX(3,1)=0 J2=J2+JX(2,K) ! BUFF=1.D0 3 IF(BUFF.LT.10.) GOTO 4 NZZ=JTAB(JGROUP) NZ=NZZ/10 FZ=NZ FN=NZZ-10*NZ ! BUFF=2.D0*COS(6.283185307179D0*FN/FZ) 4 T(I,K)=BUFF LINA=IGROUP-41 RETURN *************** *** 988,994 **** INCLUDE 'SIZES' PARAMETER (MXDIM=MAXPAR+NUMATM) COMMON /S00001/ T(12,12),JX(7,12),LINA,I1,J1,J2 ! COMMON /S00002/ NUMAT,NORBS,NCDIM,IQUAL,NDORBS,IERROR COMMON /S00003/ IELEM(20),ELEM(3,3,20),CUB(3,3),JELEM(20,NUMATM) COMMON /S00004/ SHIFT(3),R(3,3),VECT(2,MXDIM) DIMENSION HELP(3,3),NAT(NUMATM),COORD(3,NUMATM) --- 989,995 ---- INCLUDE 'SIZES' PARAMETER (MXDIM=MAXPAR+NUMATM) COMMON /S00001/ T(12,12),JX(7,12),LINA,I1,J1,J2 ! COMMON /S00002/ NUMAT,NORBS,NADIM,NCDIM,IQUAL,NDORBS,IERROR COMMON /S00003/ IELEM(20),ELEM(3,3,20),CUB(3,3),JELEM(20,NUMATM) COMMON /S00004/ SHIFT(3),R(3,3),VECT(2,MXDIM) DIMENSION HELP(3,3),NAT(NUMATM),COORD(3,NUMATM) *************** *** 1008,1014 **** IF(JOT.EQ.1) GOTO 5 DO 3 J=1,3 DO 3 K=1,3 ! HELP(J,K)=0. DO 3 L=1,3 3 HELP(J,K)=HELP(J,K)+ELEM(J,L,JOT)*ELEM(L,K,I) DO 4 J=1,3 --- 1009,1015 ---- IF(JOT.EQ.1) GOTO 5 DO 3 J=1,3 DO 3 K=1,3 ! HELP(J,K)=0.D0 DO 3 L=1,3 3 HELP(J,K)=HELP(J,K)+ELEM(J,L,JOT)*ELEM(L,K,I) DO 4 J=1,3 *************** *** 1033,1041 **** IMPLICIT DOUBLE PRECISION (A-H,O-Z) INCLUDE 'SIZES' PARAMETER (MXDIM=MAXPAR+NUMATM) ! CHARACTER*4 NAME,IFRA,NAMES, JX, NAMO, ISTA COMMON /S00001/ T(12,12),JX(7,12),LINA,I1,J1,J2 ! COMMON /S00002/ NUMAT,NORBS,NCDIM,IQUAL,NDORBS,IERROR COMMON /S00003/ IELEM(20),ELEM(3,3,20),CUB(3,3),JELEM(20,NUMATM) COMMON /S00004/ SHIFT(3),R(3,3),VECT(2,MXDIM) COMMON/SYMRES/TRANS,RTR,SIG,NAME,NAMO(MXDIM),INDEX(MXDIM),ISTA(2) --- 1034,1042 ---- IMPLICIT DOUBLE PRECISION (A-H,O-Z) INCLUDE 'SIZES' PARAMETER (MXDIM=MAXPAR+NUMATM) ! CHARACTER*4 NAME,ISTA COMMON /S00001/ T(12,12),JX(7,12),LINA,I1,J1,J2 ! COMMON /S00002/ NUMAT,NORBS,NADIM,NCDIM,IQUAL,NDORBS,IERROR COMMON /S00003/ IELEM(20),ELEM(3,3,20),CUB(3,3),JELEM(20,NUMATM) COMMON /S00004/ SHIFT(3),R(3,3),VECT(2,MXDIM) COMMON/SYMRES/TRANS,RTR,SIG,NAME,NAMO(MXDIM),INDEX(MXDIM),ISTA(2) *************** *** 1057,1063 **** I=0 3 IK=I+1 DO 4 J=1,J1 ! 4 CHAR(J)=0. 5 I=I+1 IF(I.GT.NORBS) GOTO 10 DO 6 J=1,J1 --- 1058,1064 ---- I=0 3 IK=I+1 DO 4 J=1,J1 ! 4 CHAR(J)=0.D0 5 I=I+1 IF(I.GT.NORBS) GOTO 10 DO 6 J=1,J1 *************** *** 1087,1103 **** IMPLICIT DOUBLE PRECISION (A-H,O-Z) INCLUDE 'SIZES' PARAMETER (MXDIM=MAXPAR+NUMATM) ! COMMON /S00002/ NUMAT,NORBS,NCDIM,IQUAL,NDORBS,IERROR COMMON /S00003/ IELEM(20),ELEM(3,3,20),CUB(3,3),JELEM(20,NUMATM) COMMON /S00004/ SHIFT(3),R(3,3),VECT(2,MXDIM) DIMENSION NTYPE(MXDIM),COEFF(NCDUM,NCDUM),E(3,3,20) DIMENSION H(5),P(3),D(5),IP(2,3),ID(2,5),LOC(2,50) EQUIVALENCE (ELEM(1,1,1),E(1,1,1)) ! R00011=1. IF(IOPER.EQ.1) RETURN DO 1 I=1,NORBS ! VECT(1,I)=0. ! 1 VECT(2,I)=0. DO 13 IATOM=1,NUMAT JATOM=JELEM(IOPER,IATOM) KI=0 --- 1088,1104 ---- IMPLICIT DOUBLE PRECISION (A-H,O-Z) INCLUDE 'SIZES' PARAMETER (MXDIM=MAXPAR+NUMATM) ! COMMON /S00002/ NUMAT,NORBS,NADIM,NCDIM,IQUAL,NDORBS,IERROR COMMON /S00003/ IELEM(20),ELEM(3,3,20),CUB(3,3),JELEM(20,NUMATM) COMMON /S00004/ SHIFT(3),R(3,3),VECT(2,MXDIM) DIMENSION NTYPE(MXDIM),COEFF(NCDUM,NCDUM),E(3,3,20) DIMENSION H(5),P(3),D(5),IP(2,3),ID(2,5),LOC(2,50) EQUIVALENCE (ELEM(1,1,1),E(1,1,1)) ! R00011=1.D0 IF(IOPER.EQ.1) RETURN DO 1 I=1,NORBS ! VECT(1,I)=0.D0 ! 1 VECT(2,I)=0.D0 DO 13 IATOM=1,NUMAT JATOM=JELEM(IOPER,IATOM) KI=0 *************** *** 1178,1192 **** KI=KI-5 GOTO 5 13 CONTINUE ! C1=0. ! C2=0. DO 14 I=1,NORBS C1=C1+VECT(1,I)*VECT(1,I) 14 C2=C2+VECT(1,I)*VECT(2,I) IF(ABS(C1).LT.1.E-5) GOTO 15 R00011=C2/C1 RETURN ! 15 R00011=100. RETURN 16 IERROR=98 RETURN --- 1179,1193 ---- KI=KI-5 GOTO 5 13 CONTINUE ! C1=0.D0 ! C2=0.D0 DO 14 I=1,NORBS C1=C1+VECT(1,I)*VECT(1,I) 14 C2=C2+VECT(1,I)*VECT(2,I) IF(ABS(C1).LT.1.E-5) GOTO 15 R00011=C2/C1 RETURN ! 15 R00011=100.D0 RETURN 16 IERROR=98 RETURN *************** *** 1199,1208 **** INCLUDE 'SIZES' PARAMETER (MXDIM=MAXPAR+NUMATM) COMMON /S00001/ T(12,12),JX(7,12),LINA,I1,J1,J2 ! COMMON /S00002/ NUMAT,NORBS,NCDIM,IQUAL,NDORBS,IERROR COMMON /S00003/ IELEM(20),ELEM(3,3,20),CUB(3,3),JELEM(20,NUMATM) COMMON /S00004/ SHIFT(3),R(3,3),VECT(2,MXDIM) DIMENSION D(5),H(5),T1(5,5,12),S(3,3) IF(NDORBS.GT.0) GOTO 4 NDORBS=1 DO 1 I=1,3 --- 1200,1210 ---- INCLUDE 'SIZES' PARAMETER (MXDIM=MAXPAR+NUMATM) COMMON /S00001/ T(12,12),JX(7,12),LINA,I1,J1,J2 ! COMMON /S00002/ NUMAT,NORBS,NADIM,NCDIM,IQUAL,NDORBS,IERROR COMMON /S00003/ IELEM(20),ELEM(3,3,20),CUB(3,3),JELEM(20,NUMATM) COMMON /S00004/ SHIFT(3),R(3,3),VECT(2,MXDIM) DIMENSION D(5),H(5),T1(5,5,12),S(3,3) + CHARACTER JX*4 IF(NDORBS.GT.0) GOTO 4 NDORBS=1 DO 1 I=1,3 *************** *** 1216,1226 **** CALL R00013(S,T1,K) 3 CONTINUE 4 DO 5 I=1,5 ! H(I)=0. DO 5 J=1,5 5 H(I)=H(I)+T1(I,J,1)*D(J) DO 6 I=1,5 ! D(I)=0. DO 6 J=1,5 6 D(I)=D(I)+T1(I,J,IOPER)*H(J) RETURN --- 1218,1228 ---- CALL R00013(S,T1,K) 3 CONTINUE 4 DO 5 I=1,5 ! H(I)=0.D0 DO 5 J=1,5 5 H(I)=H(I)+T1(I,J,1)*D(J) DO 6 I=1,5 ! D(I)=0.D0 DO 6 J=1,5 6 D(I)=D(I)+T1(I,J,IOPER)*H(J) RETURN *************** *** 1232,1239 **** IMPLICIT DOUBLE PRECISION (A-H,O-Z) DIMENSION R(3,3),T(5,5,12),F(2,4) LOGICAL RIGHT ! DATA PI,TOL,S12 / 3.1415926536 ,0.001,3.46410161513 / ! DATA S3,ONE / 1.73205080756 , 1. / R1=R(2,1)*R(3,2)-R(3,1)*R(2,2) R2=R(3,1)*R(1,2)-R(1,1)*R(3,2) R3=R(1,1)*R(2,2)-R(2,1)*R(1,2) --- 1234,1241 ---- IMPLICIT DOUBLE PRECISION (A-H,O-Z) DIMENSION R(3,3),T(5,5,12),F(2,4) LOGICAL RIGHT ! DATA PI,TOL,S12 / 3.1415926536D0 ,0.001D0,3.46410161513D0 / ! DATA S3,ONE / 1.73205080756D0 , 1.D0 / R1=R(2,1)*R(3,2)-R(3,1)*R(2,2) R2=R(3,1)*R(1,2)-R(1,1)*R(3,2) R3=R(1,1)*R(2,2)-R(2,1)*R(1,2) *************** *** 1245,1251 **** ARG=R3 IF(ABS(ARG).GT.ONE) ARG=SIGN(ONE,ARG) B= ACOS(ARG) ! SINA=SQRT(1.-ARG*ARG) IF(SINA.LT.TOL) GOTO 1 ARG=R(3,2)/SINA IF(ABS(ARG).GT.ONE) ARG=SIGN(ONE,ARG) --- 1247,1253 ---- ARG=R3 IF(ABS(ARG).GT.ONE) ARG=SIGN(ONE,ARG) B= ACOS(ARG) ! SINA=SQRT(1.D0-ARG*ARG) IF(SINA.LT.TOL) GOTO 1 ARG=R(3,2)/SINA IF(ABS(ARG).GT.ONE) ARG=SIGN(ONE,ARG) *************** *** 1257,1263 **** 1 ARG=R(1,2) IF(ABS(ARG).GT.ONE) ARG=SIGN(ONE,ARG) G= ASIN(ARG) ! A=0. 2 F(1,1)=A F(1,2)=A F(1,3)=PI-A --- 1259,1265 ---- 1 ARG=R(1,2) IF(ABS(ARG).GT.ONE) ARG=SIGN(ONE,ARG) G= ASIN(ARG) ! A=0.D0 2 F(1,1)=A F(1,2)=A F(1,3)=PI-A *************** *** 1279,1318 **** 4 G=-G A=-A B=-B ! E1=COS(B*0.5) ! X1=-SIN(B*0.5) E2=E1*E1 E3=E1*E2 E4=E2*E2 X2=X1*X1 X3=X1*X2 X4=X2*X2 ! TA=2.*A ! TG=2.*G T(1,1,IOPER)=E4*COS(TA+TG)+X4*COS(TA-TG) ! T(1,2,IOPER)=2.*E3*X1*COS(A+TG)-2.*E1*X3*COS(A-TG) ! T(1,3,IOPER)=2.*S3*E2*X2*COS(TG) ! T(1,4,IOPER)=2.*E3*X1*SIN(A+TG)-2.*E1*X3*SIN(A-TG) T(1,5,IOPER)=E4*SIN(TA+TG)+X4*SIN(TA-TG) ! T(2,1,IOPER)=2.*E1*X3*COS(TA-G)-2.*E3*X1*COS(TA+G) ! T(2,2,IOPER)=(E4-3.*E2*X2)*COS(A+G)-(3.*E2*X2-X4)*COS(A-G) ! T(2,3,IOPER)=2.*S3*(E3*X1-E1*X3)*COS(G) ! T(2,4,IOPER)=(E4-3.*E2*X2)*SIN(A+G)-(3.*E2*X2-X4)*SIN(A-G) ! T(2,5,IOPER)=-2.*E3*X1*SIN(TA+G)+2.*E1*X3*SIN(TA-G) T(3,1,IOPER)=S12*E2*X2*COS(TA) T(3,2,IOPER)=-S12*(E3*X1-E1*X3)*COS(A) ! T(3,3,IOPER)=E4-4.*E2*X2+X4 T(3,4,IOPER)=-S12*(E3*X1-E1*X3)*SIN(A) T(3,5,IOPER)=S12*E2*X2*SIN(TA) ! T(4,1,IOPER)=2.*E1*X3*SIN(TA-G)+2.*E3*X1*SIN(TA+G) ! T(4,2,IOPER)=-(E4-3.*E2*X2)*SIN(A+G)-(3.*E2*X2-X4)*SIN(A-G) ! T(4,3,IOPER)=-2.*S3*(E3*X1-E1*X3)*SIN(G) ! T(4,4,IOPER)=(E4-3.*E2*X2)*COS(A+G)+(3.*E2*X2-X4)*COS(A-G) ! T(4,5,IOPER)=-2.*E3*X1*COS(TA+G)-2.*E1*X3*COS(TA-G) T(5,1,IOPER)=-E4*SIN(TA+TG)+X4*SIN(TA-TG) ! T(5,2,IOPER)=-2.*E3*X1*SIN(A+TG)-2.*E1*X3*SIN(A-TG) ! T(5,3,IOPER)=-2.*S3*E2*X2*SIN(TG) ! T(5,4,IOPER)=2.*E3*X1*COS(A+TG)+2.*E1*X3*COS(A-TG) T(5,5,IOPER)=E4*COS(TA+TG)-X4*COS(TA-TG) IF(RIGHT) RETURN DO 5 I=1,5 --- 1281,1320 ---- 4 G=-G A=-A B=-B ! E1=COS(B*0.5D0) ! X1=-SIN(B*0.5D0) E2=E1*E1 E3=E1*E2 E4=E2*E2 X2=X1*X1 X3=X1*X2 X4=X2*X2 ! TA=2.D0*A ! TG=2.D0*G T(1,1,IOPER)=E4*COS(TA+TG)+X4*COS(TA-TG) ! T(1,2,IOPER)=2.D0*E3*X1*COS(A+TG)-2.D0*E1*X3*COS(A-TG) ! T(1,3,IOPER)=2.D0*S3*E2*X2*COS(TG) ! T(1,4,IOPER)=2.D0*E3*X1*SIN(A+TG)-2.D0*E1*X3*SIN(A-TG) T(1,5,IOPER)=E4*SIN(TA+TG)+X4*SIN(TA-TG) ! T(2,1,IOPER)=2.D0*E1*X3*COS(TA-G)-2.D0*E3*X1*COS(TA+G) ! T(2,2,IOPER)=(E4-3.D0*E2*X2)*COS(A+G)-(3.D0*E2*X2-X4)*COS(A-G) ! T(2,3,IOPER)=2.D0*S3*(E3*X1-E1*X3)*COS(G) ! T(2,4,IOPER)=(E4-3.D0*E2*X2)*SIN(A+G)-(3.D0*E2*X2-X4)*SIN(A-G) ! T(2,5,IOPER)=-2.D0*E3*X1*SIN(TA+G)+2.D0*E1*X3*SIN(TA-G) T(3,1,IOPER)=S12*E2*X2*COS(TA) T(3,2,IOPER)=-S12*(E3*X1-E1*X3)*COS(A) ! T(3,3,IOPER)=E4-4.D0*E2*X2+X4 T(3,4,IOPER)=-S12*(E3*X1-E1*X3)*SIN(A) T(3,5,IOPER)=S12*E2*X2*SIN(TA) ! T(4,1,IOPER)=2.D0*E1*X3*SIN(TA-G)+2.D0*E3*X1*SIN(TA+G) ! T(4,2,IOPER)=-(E4-3.D0*E2*X2)*SIN(A+G)-(3.D0*E2*X2-X4)*SIN(A-G) ! T(4,3,IOPER)=-2.D0*S3*(E3*X1-E1*X3)*SIN(G) ! T(4,4,IOPER)=(E4-3.D0*E2*X2)*COS(A+G)+(3.D0*E2*X2-X4)*COS(A-G) ! T(4,5,IOPER)=-2.D0*E3*X1*COS(TA+G)-2.D0*E1*X3*COS(TA-G) T(5,1,IOPER)=-E4*SIN(TA+TG)+X4*SIN(TA-TG) ! T(5,2,IOPER)=-2.D0*E3*X1*SIN(A+TG)-2.D0*E1*X3*SIN(A-TG) ! T(5,3,IOPER)=-2.D0*S3*E2*X2*SIN(TG) ! T(5,4,IOPER)=2.D0*E3*X1*COS(A+TG)+2.D0*E1*X3*COS(A-TG) T(5,5,IOPER)=E4*COS(TA+TG)-X4*COS(TA-TG) IF(RIGHT) RETURN DO 5 I=1,5 *************** *** 1334,1370 **** IJ=IJ+1 A(I,J)=F(IJ) A(J,I)=F(IJ) ! V(I,J)=0. ! 1 V(J,I)=0. ! 2 V(J,J)=1. N1=N-1 ! ZETA=10. ! 3 SS=0. DO 4 J=1,N1 DO 4 I=J,N1 IRG=I+1 4 SS=SS+ABS(A(IRG,J)) IF(SS-TOLER) 21,21,5 ! 5 TAU=0. DO 20 I=1,N I1=I+1 IF(N-I1) 20,6,6 6 DO 19 J=I1,N IF(ABS(A(J,I)).LT.1.E-30) GOTO 19 ! THETA=0.5*(A(J,J)-A(I,I))/A(J,I) IF(ABS(THETA)-ZETA) 7,7,19 ! 7 T=1. IF(THETA) 8,9,9 ! 8 T=-1. ! 9 T=1./(THETA+T*SQRT(1.+THETA*THETA)) ! C=1./SQRT(1.+T*T) S=C*T ! H=2.*A(J,I) HC=S*H*(S*THETA-C) A(I,I)=A(I,I)+HC A(J,J)=A(J,J)-HC ! A(J,I)=-H*C*(S*THETA-0.5*(C-S*S/C)) ! TAU=TAU+1. IF(I.LT.2) GOTO 11 DO 10 IG=2,I IRS=IG-1 --- 1336,1372 ---- IJ=IJ+1 A(I,J)=F(IJ) A(J,I)=F(IJ) ! V(I,J)=0.D0 ! 1 V(J,I)=0.D0 ! 2 V(J,J)=1.D0 N1=N-1 ! ZETA=10.D0 ! 3 SS=0.D0 DO 4 J=1,N1 DO 4 I=J,N1 IRG=I+1 4 SS=SS+ABS(A(IRG,J)) IF(SS-TOLER) 21,21,5 ! 5 TAU=0.D0 DO 20 I=1,N I1=I+1 IF(N-I1) 20,6,6 6 DO 19 J=I1,N IF(ABS(A(J,I)).LT.1.E-30) GOTO 19 ! THETA=0.5D0*(A(J,J)-A(I,I))/A(J,I) IF(ABS(THETA)-ZETA) 7,7,19 ! 7 T=1.D0 IF(THETA) 8,9,9 ! 8 T=-1.D0 ! 9 T=1.D0/(THETA+T*SQRT(1.D0+THETA*THETA)) ! C=1.D0/SQRT(1.D0+T*T) S=C*T ! H=2.D0*A(J,I) HC=S*H*(S*THETA-C) A(I,I)=A(I,I)+HC A(J,J)=A(J,J)-HC ! A(J,I)=-H*C*(S*THETA-0.5D0*(C-S*S/C)) ! TAU=TAU+1.D0 IF(I.LT.2) GOTO 11 DO 10 IG=2,I IRS=IG-1 *************** *** 1389,1396 **** 18 V(IG,I)=H 19 CONTINUE 20 CONTINUE ! H=0.5*FLOAT(N*(N-1)) ! ZETA=ZETA**(2.5-TAU/H) GOTO 3 21 DO 22 J=1,N 22 EW(J)=A(J,J) --- 1391,1398 ---- 18 V(IG,I)=H 19 CONTINUE 20 CONTINUE ! H=0.5D0*FLOAT(N*(N-1)) ! ZETA=ZETA**(2.5D0-TAU/H) GOTO 3 21 DO 22 J=1,N 22 EW(J)=A(J,J) *************** *** 1421,1427 **** PARAMETER (MXDIM=MAXPAR+NUMATM) CHARACTER*4 NAME,NAMO,ISTA COMMON /S00001/ T(12,12),JX(7,12),LINA,I1,J1,J2 ! COMMON /S00002/ NUMAT,NORBS,NCDIM,IQUAL,NDORBS,IERROR COMMON /SYMINF/ IBASE(2,12),NBASE,IVIBRO(2,12),IVIB COMMON/SYMRES/TRANS,RTR,SIG,NAME,NAMO(MXDIM),INDEX(MXDIM),ISTA(2) DIMENSION CHAR(12),COEFF(12) --- 1423,1429 ---- PARAMETER (MXDIM=MAXPAR+NUMATM) CHARACTER*4 NAME,NAMO,ISTA COMMON /S00001/ T(12,12),JX(7,12),LINA,I1,J1,J2 ! COMMON /S00002/ NUMAT,NORBS,NADIM,NCDIM,IQUAL,NDORBS,IERROR COMMON /SYMINF/ IBASE(2,12),NBASE,IVIBRO(2,12),IVIB COMMON/SYMRES/TRANS,RTR,SIG,NAME,NAMO(MXDIM),INDEX(MXDIM),ISTA(2) DIMENSION CHAR(12),COEFF(12) *************** *** 1439,1455 **** GOTO 5 3 JP=JX(5,I)/10 JK=JX(5,I)-10*JP ! ANGLE=2.*COS(6.283185308*FLOAT(JK)/FLOAT(JP)) ! CHAR(I)=FLOAT(JX(6,I))*(ANGLE-1.) GOTO 5 4 JP=JX(5,I)/10 JK=JX(5,I)-10*JP ! ANGLE=2.*COS(6.283185308*FLOAT(JK)/FLOAT(JP)) ! CHAR(I)=FLOAT(JX(6,I)-2)*(ANGLE+1.) ! 5 CHAR(I)=CHAR(I)*FLOAT(JX(2,I)) ! ORDER=FLOAT(J2) DO 7 I=1,I1 ! COEFF(I)=0.1 DO 6 J=1,J1 6 COEFF(I)=COEFF(I)+CHAR(J)*T(I,J)/ORDER IF(COEFF(I).LT.1.) GOTO 7 --- 1441,1457 ---- GOTO 5 3 JP=JX(5,I)/10 JK=JX(5,I)-10*JP ! ANGLE=2.D0*COS(6.283185308D0*DBLE(JK)/DBLE(JP)) ! CHAR(I)=DBLE(JX(6,I))*(ANGLE-1.D0) GOTO 5 4 JP=JX(5,I)/10 JK=JX(5,I)-10*JP ! ANGLE=2.D0*COS(6.283185308D0*DBLE(JK)/DBLE(JP)) ! CHAR(I)=DBLE(JX(6,I)-2)*(ANGLE+1.D0) ! 5 CHAR(I)=CHAR(I)*DBLE(JX(2,I)) ! ORDER=DBLE(J2) DO 7 I=1,I1 ! COEFF(I)=0.1D0 DO 6 J=1,J1 6 COEFF(I)=COEFF(I)+CHAR(J)*T(I,J)/ORDER IF(COEFF(I).LT.1.) GOTO 7 Binary files ../src.old//temp.dvi and ./temp.dvi differ diff -cdN ../src.old//test.csh ./test.csh *** ../src.old//test.csh Fri Apr 2 01:46:52 1993 --- ./test.csh Tue Jan 17 16:29:42 1995 *************** *** 15,21 **** setenv FOR020 $job.ump setenv SETUP SETUP.DAT setenv SHUTDOWN $job.end ! time mopac.exe $job <$job.dat #time mopac.exe $job <$job.dat & #sleep 5 #tail -67f $job.out --- 15,21 ---- setenv FOR020 $job.ump setenv SETUP SETUP.DAT setenv SHUTDOWN $job.end ! time ./mopac $job <$job.dat #time mopac.exe $job <$job.dat & #sleep 5 #tail -67f $job.out diff -cdN ../src.old//test_cos.out ./test_cos.out *** ../src.old//test_cos.out Fri Apr 2 01:47:40 1993 --- ./test_cos.out *************** *** 1,184 **** - ******************************************************************************* - ** MOPAC (PUBLIC DOMAIN) FOR DEVELOPMENT USE ONLY. NOT FOR PRODUCTION WORK ** - ******************************************************************************* - - AM1 CALCULATION RESULTS - - - ******************************************************************************* - * MOPAC: VERSION 7.00 CALC'D. Fri Apr 2 08:47:31 1993 - * DEBUG - DEBUG OPTION TURNED ON - * - * - * - * CHARGE ON SYSTEM = 1 - * - * - * - * GRADIENTS- ALL GRADIENTS TO BE PRINTED - * T= - A TIME OF 3600.0 SECONDS REQUESTED - * DUMP=N - RESTART FILE WRITTEN EVERY 3600.0 SECONDS - * 1SCF - DO 1 SCF AND THEN STOP - * AM1 - THE AM1 HAMILTONIAN TO BE USED - * DEBUG KEYWORDS USED: NSPA=60 EPS=78.4 - ***********************************************************************030BY030 - DEBUG NSPA=60 GRADIENTS 1SCF EPS=78.4 AM1 CHARGE=1 - Ammonia (solution phase geometry) - Heat of Formation should be 59.766 kcal/mol and the gradient should be small. - - 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 H - 2 N 1.01578 * 1 - 3 H 1.01578 * 109.47122 * 2 1 - 4 H 1.01578 * 109.47122 * -120.00000 * 2 1 3 - 5 H 1.01578 * 109.47122 * 120.00000 * 2 1 3 - - - CARTESIAN COORDINATES - - NO. ATOM X Y Z - - 1 H 0.0000 0.0000 0.0000 - 2 N 1.0158 0.0000 0.0000 - 3 H 1.3544 0.9577 0.0000 - 4 H 1.3544 -0.4788 -0.8294 - 5 H 1.3544 -0.4788 0.8294 - - - MOLECULAR POINT GROUP : TD - H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) - N: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) - - - RHF CALCULATION, NO. OF DOUBLY OCCUPIED LEVELS = 4 - - - INTERATOMIC DISTANCES - 0 - H 1 N 2 H 3 H 4 H 5 - ------------------------------------------------------------------ - H 1 0.000000 - N 2 1.015785 0.000000 - H 3 1.658769 1.015785 0.000000 - H 4 1.658769 1.015785 1.658769 0.000000 - H 5 1.658769 1.015785 1.658769 1.658769 0.000000 - - ------------------------------------------------------------------------------- - DEBUG NSPA=60 GRADIENTS 1SCF EPS=78.4 AM1 CHARGE=1 - Ammonia (solution phase geometry) - Heat of Formation should be 59.766 kcal/mol and the gradient should be small. - - - 1SCF WAS SPECIFIED, SO BFGS WAS NOT USED - SCF FIELD WAS ACHIEVED - - - AM1 CALCULATION - VERSION 7.00 - Fri Apr 2 08:47:39 1993 - - - - - FINAL HEAT OF FORMATION = 59.76636 KCAL - - - TOTAL ENERGY = -259.34423 EV - ELECTRONIC ENERGY = -193.12913 EV - CORE-CORE REPULSION = -66.21510 EV - - GRADIENT NORM = 0.34934 - IONIZATION POTENTIAL = 16.97079 - NO. OF FILLED LEVELS = 4 - MOLECULAR WEIGHT = 18.038 - - - SCF CALCULATIONS = 2 - COMPUTATION TIME = 7.040 SECONDS - - - - FINAL POINT AND DERIVATIVES - - PARAMETER ATOM TYPE VALUE GRADIENT - 1 2 N BOND 1.015785 0.180670 KCAL/ANGSTROM - 2 3 H BOND 1.015785 0.095515 KCAL/ANGSTROM - 3 3 H ANGLE 109.471221 -0.137652 KCAL/RADIAN - 4 4 H BOND 1.015785 0.050770 KCAL/ANGSTROM - 5 4 H ANGLE 109.471221 -0.092758 KCAL/RADIAN - 6 4 H DIHEDRAL -120.000000 0.079078 KCAL/RADIAN - 7 5 H BOND 1.015785 0.199945 KCAL/ANGSTROM - 8 5 H ANGLE 109.471221 -0.057039 KCAL/RADIAN - 9 5 H DIHEDRAL 120.000000 0.025699 KCAL/RADIAN - - - - - - 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 H - 2 N 1.01578 * 1 - 3 H 1.01578 * 109.47122 * 2 1 - 4 H 1.01578 * 109.47122 * -120.00000 * 2 1 3 - 5 H 1.01578 * 109.47122 * 120.00000 * 2 1 3 - - - INTERATOMIC DISTANCES - 0 - H 1 N 2 H 3 H 4 H 5 - ------------------------------------------------------------------ - H 1 0.000000 - N 2 1.015785 0.000000 - H 3 1.658769 1.015785 0.000000 - H 4 1.658769 1.015785 1.658769 0.000000 - H 5 1.658769 1.015785 1.658769 1.658769 0.000000 - - - MOLECULAR POINT GROUP : TD - - - EIGENVALUES - - -35.52091 -16.97489 -16.97378 -16.97079 3.14110 5.20916 5.21101 5.21595 - - - NET ATOMIC CHARGES AND DIPOLE CONTRIBUTIONS - - ATOM NO. TYPE CHARGE ATOM ELECTRON DENSITY - 1 H 0.2668 0.7332 - 2 N -0.0683 5.0683 - 3 H 0.2672 0.7328 - 4 H 0.2676 0.7324 - 5 H 0.2668 0.7332 - DIPOLE X Y Z TOTAL - POINT-CHG. 0.002 0.000 -0.003 0.004 - HYBRID 0.000 0.000 0.001 0.001 - SUM 0.002 0.000 -0.003 0.003 - - - CARTESIAN COORDINATES - - NO. ATOM X Y Z - - 1 H -1.0158 0.0000 0.0000 - 2 N 0.0000 0.0000 0.0000 - 3 H 0.3386 0.9577 0.0000 - 4 H 0.3386 -0.4788 -0.8294 - 5 H 0.3386 -0.4788 0.8294 - - - ATOMIC ORBITAL ELECTRON POPULATIONS - - 0.73320 1.40630 1.22037 1.22073 1.22090 0.73285 0.73244 0.73322 - - - - TOTAL CPU TIME: 7.11 SECONDS - - == MOPAC DONE == --- 0 ---- diff -cdN ../src.old//test_ef_.out ./test_ef_.out *** ../src.old//test_ef_.out Fri Apr 2 01:53:50 1993 --- ./test_ef_.out *************** *** 1,164 **** - ******************************************************************************* - ** MOPAC (PUBLIC DOMAIN) FOR DEVELOPMENT USE ONLY. NOT FOR PRODUCTION WORK ** - ******************************************************************************* - - MNDO CALCULATION RESULTS - - - ******************************************************************************* - * MOPAC: VERSION 7.00 CALC'D. Fri Apr 2 08:53:45 1993 - * GEO-OK - OVERRIDE INTERATOMIC DISTANCE CHECK - * XYZ - CARTESIAN COORDINATE SYSTEM TO BE USED - * T= - A TIME OF 3600.0 SECONDS REQUESTED - * DUMP=N - RESTART FILE WRITTEN EVERY 3600.0 SECONDS - * EF - USE EF ROUTINE FOR MINIMUM SEARCH - * NOINTER - INTERATOMIC DISTANCES NOT TO BE PRINTED - ***********************************************************************030BY030 - GEO-OK XYZ NOINTER EF - Test of optimizing all cartesian coordinates - Heat should be -56.993 - - 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 H - 2 C 1.10000 * 1 - 3 F 1.30000 * 112.61986 * 2 1 - 4 Cl 1.68819 * 107.22798 * -119.74488 * 2 1 3 - 5 Br 1.87083 * 105.50136 * 123.69007 * 2 1 3 - - - CARTESIAN COORDINATES - - NO. ATOM X Y Z - - 1 H 0.0000 0.0000 0.0000 - 2 C 1.1000 0.0000 0.0000 - 3 F 1.6000 1.2000 0.0000 - 4 Cl 1.6000 -0.8000 -1.4000 - 5 Br 1.6000 -1.0000 1.5000 - - - MOLECULAR POINT GROUP : C1 - H: (MNDO): M.J.S. DEWAR, W. THIEL, J. AM. CHEM. SOC., 99, 4899, (1977) - C: (MNDO): M.J.S. DEWAR, W. THIEL, J. AM. CHEM. SOC., 99, 4899, (1977) - F: (MNDO): M.J.S. DEWAR, H.S. RZEPA, J. AM. CHEM. SOC., 100, 777, (1978) - Cl: (MNDO): M.J.S.DEWAR, H.S.RZEPA, J. COMP. CHEM., 4, 158, (1983) - Br: (MNDO): M.J.S.DEWAR, E.F. HEALY, J. COMP. CHEM., 4, 542, (1983) - - - RHF CALCULATION, NO. OF DOUBLY OCCUPIED LEVELS = 13 - - DIAGONAL MATRIX USED AS START HESSIAN - - CYCLE: 1 TIME: 0.43 TIME LEFT: 3599.6 GRAD.: 153.116 HEAT:-48.24605 - CYCLE: 2 TIME: 0.27 TIME LEFT: 3599.3 GRAD.: 128.932 HEAT:-51.79969 - CYCLE: 3 TIME: 0.28 TIME LEFT: 3599.0 GRAD.: 68.324 HEAT:-54.74900 - CYCLE: 4 TIME: 0.31 TIME LEFT: 3598.7 GRAD.: 19.852 HEAT:-56.64223 - CYCLE: 5 TIME: 0.33 TIME LEFT: 3598.4 GRAD.: 5.923 HEAT:-56.85348 - CYCLE: 6 TIME: 0.30 TIME LEFT: 3598.1 GRAD.: 5.057 HEAT:-56.88486 - CYCLE: 7 TIME: 0.32 TIME LEFT: 3597.8 GRAD.: 4.593 HEAT:-56.92380 - CYCLE: 8 TIME: 0.32 TIME LEFT: 3597.4 GRAD.: 2.256 HEAT:-56.97384 - CYCLE: 9 TIME: 0.29 TIME LEFT: 3597.1 GRAD.: 1.454 HEAT:-56.98052 - CYCLE: 10 TIME: 0.28 TIME LEFT: 3596.9 GRAD.: 1.295 HEAT:-56.98650 - CYCLE: 11 TIME: 0.29 TIME LEFT: 3596.6 GRAD.: 1.218 HEAT:-56.99114 - CYCLE: 12 TIME: 0.28 TIME LEFT: 3596.3 GRAD.: 0.890 HEAT:-56.99334 - - RMS GRADIENT = 0.89032 IS LESS THAN CUTOFF = 1.00000 - - - - ------------------------------------------------------------------------------- - GEO-OK XYZ NOINTER EF - Test of optimizing all cartesian coordinates - Heat should be -56.993 - - - GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF). - SCF FIELD WAS ACHIEVED - - - MNDO CALCULATION - VERSION 7.00 - Fri Apr 2 08:53:50 1993 - - - - - FINAL HEAT OF FORMATION = -56.99334 KCAL - - - TOTAL ENERGY = -1324.26642 EV - ELECTRONIC ENERGY = -2849.75635 EV - CORE-CORE REPULSION = 1525.48993 EV - - IONIZATION POTENTIAL = 12.33069 - NO. OF FILLED LEVELS = 13 - MOLECULAR WEIGHT = 147.374 - - - SCF CALCULATIONS = 13 - COMPUTATION TIME = 3.840 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 H - 2 C 1.11628 * 1 - 3 F 1.32986 * 112.39404 * 2 1 - 4 Cl 1.81072 * 106.46343 * -121.44477 * 2 1 3 - 5 Br 1.90235 * 106.27491 * 123.19352 * 2 1 3 - - - MOLECULAR POINT GROUP : C1 - - - EIGENVALUES - - -48.02002 -29.36448 -26.33058 -24.89318 -19.24703 -18.86622 -18.64484 -14.98129 - -14.53210 -13.51194 -12.97175 -12.53882 -12.33069 -0.95526 -0.37448 2.27183 - 3.57723 - - - NET ATOMIC CHARGES AND DIPOLE CONTRIBUTIONS - - ATOM NO. TYPE CHARGE ATOM ELECTRON DENSITY - 1 H 0.0785 0.9215 - 2 C 0.3232 3.6768 - 3 F -0.1738 7.1738 - 4 Cl -0.1565 7.1565 - 5 Br -0.0714 7.0714 - DIPOLE X Y Z TOTAL - POINT-CHG. -1.412 -0.002 0.590 1.530 - HYBRID -0.063 0.004 -0.127 0.142 - SUM -1.475 0.002 0.463 1.546 - - - CARTESIAN COORDINATES - - NO. ATOM X Y Z - - 1 H -1.1800 0.1200 -0.0200 - 2 C -0.0637 0.1200 -0.0200 - 3 F 0.4429 1.3496 -0.0200 - 4 Cl 0.4494 -0.7859 -1.5015 - 5 Br 0.4694 -0.8797 1.5081 - - - ATOMIC ORBITAL ELECTRON POPULATIONS - - 0.92154 1.24063 0.90933 0.72569 0.80114 1.88369 1.88433 1.46292 - 1.94282 1.98745 1.93573 1.77829 1.45507 1.99047 1.93547 1.73483 - 1.41061 - - - - TOTAL CPU TIME: 3.87 SECONDS - - == MOPAC DONE == --- 0 ---- diff -cdN ../src.old//test_gre.out ./test_gre.out *** ../src.old//test_gre.out Fri Apr 2 01:55:22 1993 --- ./test_gre.out *************** *** 1,522 **** - ******************************************************************************* - ** MOPAC (PUBLIC DOMAIN) FOR DEVELOPMENT USE ONLY. NOT FOR PRODUCTION WORK ** - ******************************************************************************* - - PM3 CALCULATION RESULTS - - - ******************************************************************************* - * MOPAC: VERSION 7.00 CALC'D. Fri Apr 2 08:54:22 1993 - * VECTORS - FINAL EIGENVECTORS TO BE PRINTED - * GREEN - RUN DANOVICH'S GREEN'S FUNCTION CALCN. - * T= - A TIME OF 3600.0 SECONDS REQUESTED - * DUMP=N - RESTART FILE WRITTEN EVERY 3600.0 SECONDS - * 1SCF - DO 1 SCF AND THEN STOP - * PM3 - THE PM3 HAMILTONIAN TO BE USED - * PRECISE - CRITERIA TO BE INCREASED BY 100 TIMES - ***********************************************************************030BY030 - 1SCF PM3 PRECISE GREENF VECT - TEST FOR MOPAC 7.0 FOR J.J.P.STEWART - dimethoxy-s-tetrazine method OVGF(PM3) - - ATOM CHEMICAL BOND LENGTH BOND ANGLE TWIST ANGLE - NUMBER SYMBOL (ANGSTROMS) (DEGREES) (DEGREES) - (I) NA:I NB:NA:I NC:NB:NA:I NA NB NC - - 1 C - 2 N 1.37642 * 1 - 3 N 1.28602 * 118.36407 * 2 1 - 4 C 1.37955 * 118.51027 * 0.00317 * 3 2 1 - 5 N 1.37625 * 123.12897 * -0.00211 * 4 3 2 - 6 N 1.28617 * 118.35611 * -0.00012 * 5 4 3 - 7 O 1.35392 * 112.34420 * 179.99563 * 1 2 3 - 8 O 1.35390 * 124.53025 * -179.99976 * 4 3 2 - 9 C 1.41426 * 117.59432 * 179.99799 * 7 1 2 - 10 H 1.09535 * 112.24034 * 62.17779 * 9 7 1 - 11 H 1.09534 * 112.23293 * -62.21587 * 9 7 1 - 12 H 1.09377 * 101.50305 * 179.98192 * 9 7 1 - 13 C 1.41425 * 117.59651 * -0.00905 * 8 4 3 - 14 H 1.09535 * 112.23477 * 62.20685 * 13 8 4 - 15 H 1.09535 * 112.23416 * -62.19005 * 13 8 4 - 16 H 1.09378 * 101.50562 * -179.98986 * 13 8 4 - - - CARTESIAN COORDINATES - - NO. ATOM X Y Z - - 1 C 0.0000 0.0000 0.0000 - 2 N 1.3764 0.0000 0.0000 - 3 N 1.9874 1.1316 0.0000 - 4 C 1.2335 2.2870 0.0001 - 5 N -0.1428 2.2870 0.0001 - 6 N -0.7537 1.1552 0.0000 - 7 O -0.5147 -1.2523 -0.0001 - 8 O 1.7482 3.5392 0.0001 - 9 C -1.9230 -1.3817 -0.0001 - 10 H -2.3792 -0.9483 -0.8967 - 11 H -2.3790 -0.9490 0.8970 - 12 H -2.0422 -2.4689 -0.0005 - 13 C 3.1565 3.6687 0.0002 - 14 H 3.6126 3.2358 -0.8967 - 15 H 3.6125 3.2356 0.8971 - 16 H 3.2756 4.7560 0.0004 - - - MOLECULAR POINT GROUP : C2H - H: (PM3): J. J. P. STEWART, J. COMP. CHEM. 10, 209 (1989). - C: (PM3): J. J. P. STEWART, J. COMP. CHEM. 10, 209 (1989). - N: (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 = 27 - - - INTERATOMIC DISTANCES - 0 - C 1 N 2 N 3 C 4 N 5 N 6 - ------------------------------------------------------------------------------ - C 1 0.000000 - N 2 1.376420 0.000000 - N 3 2.286971 1.286020 0.000000 - C 4 2.598401 2.291429 1.379550 0.000000 - N 5 2.291498 2.745636 2.423323 1.376250 0.000000 - N 6 1.379360 2.423218 2.741176 2.286855 1.286170 0.000000 - O 7 1.353920 2.268165 3.455924 3.947448 3.558800 2.419331 - O 8 3.947428 3.558684 2.419435 1.353900 2.267961 3.455837 - C 9 2.367938 3.577080 4.648448 4.839688 4.077853 2.793434 - H 10 2.713667 3.975943 4.919074 4.931811 4.034034 2.805587 - H 11 2.713816 3.975960 4.919223 4.932142 4.034511 2.806064 - H 12 3.204081 4.216925 5.403827 5.774820 5.121241 3.846399 - C 13 4.839700 4.077731 2.793471 2.367939 3.576884 4.648342 - H 14 4.932082 4.034233 2.805887 2.713798 3.975828 4.919102 - H 15 4.931906 4.034071 2.805767 2.713673 3.975677 4.918931 - H 16 5.774848 5.121142 3.846470 3.204105 4.216753 5.403770 - 0 - O 7 O 8 C 9 H 10 H 11 H 12 - ------------------------------------------------------------------------------ - O 7 0.000000 - O 8 5.298962 0.000000 - C 9 1.414260 6.139470 0.000000 - H 10 2.091071 6.162591 1.095350 0.000000 - H 11 2.090974 6.162981 1.095340 1.793671 0.000000 - H 12 1.952798 7.103853 1.093770 1.796945 1.796949 0.000000 - C 13 6.139505 1.414250 7.162950 7.263964 7.264228 8.043417 - H 14 6.162913 2.090995 7.264196 7.308137 7.525242 8.082318 - H 15 6.162746 2.090988 7.264012 7.524811 7.308108 8.082220 - H 16 7.103903 1.952832 8.043429 8.082122 8.082417 8.970961 - 0 - C 13 H 14 H 15 H 16 - ------------------------------------------------------ - C 13 0.000000 - H 14 1.095350 0.000000 - H 15 1.095350 1.793733 0.000000 - H 16 1.093780 1.796955 1.796925 0.000000 - - ------------------------------------------------------------------------------- - 1SCF PM3 PRECISE GREENF VECT - TEST FOR MOPAC 7.0 FOR J.J.P.STEWART - dimethoxy-s-tetrazine method OVGF(PM3) - - - 1SCF WAS SPECIFIED, SO BFGS WAS NOT USED - SCF FIELD WAS ACHIEVED - - - PM3 CALCULATION - VERSION 7.00 - Fri Apr 2 08:54:24 1993 - - - - - FINAL HEAT OF FORMATION = 14.44080 KCAL - - - TOTAL ENERGY = -1799.83570 EV - ELECTRONIC ENERGY = -8385.72709 EV - CORE-CORE REPULSION = 6585.89139 EV - - IONIZATION POTENTIAL = 10.00519 - NO. OF FILLED LEVELS = 27 - MOLECULAR WEIGHT = 142.117 - - - SCF CALCULATIONS = 1 - COMPUTATION TIME = 1.830 SECONDS - - - - - - ATOM CHEMICAL BOND LENGTH BOND ANGLE TWIST ANGLE - NUMBER SYMBOL (ANGSTROMS) (DEGREES) (DEGREES) - (I) NA:I NB:NA:I NC:NB:NA:I NA NB NC - - 1 C - 2 N 1.37642 * 1 - 3 N 1.28602 * 118.36407 * 2 1 - 4 C 1.37955 * 118.51027 * 0.00317 * 3 2 1 - 5 N 1.37625 * 123.12897 * -0.00211 * 4 3 2 - 6 N 1.28617 * 118.35611 * -0.00012 * 5 4 3 - 7 O 1.35392 * 112.34420 * 179.99563 * 1 2 3 - 8 O 1.35390 * 124.53025 * -179.99976 * 4 3 2 - 9 C 1.41426 * 117.59432 * 179.99799 * 7 1 2 - 10 H 1.09535 * 112.24034 * 62.17779 * 9 7 1 - 11 H 1.09534 * 112.23293 * -62.21587 * 9 7 1 - 12 H 1.09377 * 101.50305 * 179.98192 * 9 7 1 - 13 C 1.41425 * 117.59651 * -0.00905 * 8 4 3 - 14 H 1.09535 * 112.23477 * 62.20685 * 13 8 4 - 15 H 1.09535 * 112.23416 * -62.19005 * 13 8 4 - 16 H 1.09378 * 101.50562 * -179.98986 * 13 8 4 - - - INTERATOMIC DISTANCES - 0 - C 1 N 2 N 3 C 4 N 5 N 6 - ------------------------------------------------------------------------------ - C 1 0.000000 - N 2 1.376420 0.000000 - N 3 2.286971 1.286020 0.000000 - C 4 2.598401 2.291429 1.379550 0.000000 - N 5 2.291498 2.745636 2.423323 1.376250 0.000000 - N 6 1.379360 2.423218 2.741176 2.286855 1.286170 0.000000 - O 7 1.353920 2.268165 3.455924 3.947448 3.558800 2.419331 - O 8 3.947428 3.558684 2.419435 1.353900 2.267961 3.455837 - C 9 2.367938 3.577080 4.648448 4.839688 4.077853 2.793434 - H 10 2.713667 3.975943 4.919074 4.931811 4.034034 2.805587 - H 11 2.713816 3.975960 4.919223 4.932142 4.034511 2.806064 - H 12 3.204081 4.216925 5.403827 5.774820 5.121241 3.846399 - C 13 4.839700 4.077731 2.793471 2.367939 3.576884 4.648342 - H 14 4.932082 4.034233 2.805887 2.713798 3.975828 4.919102 - H 15 4.931906 4.034071 2.805767 2.713673 3.975677 4.918931 - H 16 5.774848 5.121142 3.846470 3.204105 4.216753 5.403770 - 0 - O 7 O 8 C 9 H 10 H 11 H 12 - ------------------------------------------------------------------------------ - O 7 0.000000 - O 8 5.298962 0.000000 - C 9 1.414260 6.139470 0.000000 - H 10 2.091071 6.162591 1.095350 0.000000 - H 11 2.090974 6.162981 1.095340 1.793671 0.000000 - H 12 1.952798 7.103853 1.093770 1.796945 1.796949 0.000000 - C 13 6.139505 1.414250 7.162950 7.263964 7.264228 8.043417 - H 14 6.162913 2.090995 7.264196 7.308137 7.525242 8.082318 - H 15 6.162746 2.090988 7.264012 7.524811 7.308108 8.082220 - H 16 7.103903 1.952832 8.043429 8.082122 8.082417 8.970961 - 0 - C 13 H 14 H 15 H 16 - ------------------------------------------------------ - C 13 0.000000 - H 14 1.095350 0.000000 - H 15 1.095350 1.793733 0.000000 - H 16 1.093780 1.796955 1.796925 0.000000 - - - MOLECULAR POINT GROUP : C2H - - - EIGENVECTORS - - - Root No. 19 20 21 22 23 24 25 26 - - 8 BU 2 BG 9 BU 9 AG 3 BG 3 AU 10 BU 10 AG - - -13.643 -13.254 -13.020 -12.976 -12.908 -12.273 -11.957 -10.141 - - S C 1 0.0991 0.0000 0.0133 0.0647 0.0000 0.0000 -0.2017 -0.0013 - Px C 1 -0.0859 0.0000 0.0065 -0.0760 0.0000 0.0000 -0.0787 -0.2333 - Py C 1 -0.1249 0.0000 -0.0682 -0.0830 0.0000 0.0000 -0.1491 0.1330 - Pz C 1 0.0000 -0.3171 0.0000 0.0001 -0.0841 -0.0594 0.0000 0.0000 - S N 2 -0.0007 0.0000 -0.1679 -0.1634 0.0000 0.0000 0.3503 0.2670 - Px N 2 0.0583 0.0000 -0.2010 -0.0141 0.0000 0.0000 0.2043 0.2938 - Py N 2 -0.1155 0.0000 0.3725 0.3185 0.0000 0.0000 -0.2857 -0.2536 - Pz N 2 0.0000 -0.2387 -0.0001 0.0000 0.4448 0.1670 0.0000 0.0000 - S N 3 0.1203 0.0000 -0.1829 -0.2022 0.0000 0.0000 -0.3201 -0.2509 - Px N 3 0.1376 0.0000 -0.4702 -0.3226 -0.0001 0.0000 -0.2826 -0.3458 - Py N 3 0.0403 0.0000 -0.0275 -0.1546 0.0000 0.0000 0.0195 0.1151 - Pz N 3 0.0000 -0.0058 0.0000 0.0000 0.5245 0.1829 0.0000 0.0000 - S C 4 -0.0992 0.0000 -0.0112 0.0651 0.0000 0.0000 0.2017 -0.0013 - Px C 4 -0.0861 0.0000 0.0089 0.0757 0.0000 0.0000 -0.0786 0.2333 - Py C 4 -0.1251 0.0000 -0.0655 0.0849 0.0000 0.0000 -0.1492 -0.1330 - Pz C 4 0.0000 0.3172 0.0000 -0.0001 0.0836 -0.0594 0.0000 0.0000 - S N 5 0.0006 0.0000 0.1629 -0.1686 0.0000 0.0001 -0.3502 0.2670 - Px N 5 0.0584 0.0000 -0.2005 0.0204 0.0000 0.0000 0.2043 -0.2938 - Py N 5 -0.1157 -0.0001 0.3627 -0.3300 0.0000 0.0001 -0.2856 0.2536 - Pz N 5 0.0000 0.2387 0.0001 0.0000 -0.4445 0.1678 0.0000 0.0000 - S N 6 -0.1203 0.0000 0.1766 -0.2077 0.0000 0.0000 0.3201 -0.2509 - Px N 6 0.1376 0.0001 -0.4601 0.3370 0.0000 0.0000 -0.2826 0.3459 - Py N 6 0.0403 0.0000 -0.0228 0.1554 0.0000 0.0000 0.0195 -0.1151 - Pz N 6 0.0000 0.0057 0.0000 0.0001 -0.5243 0.1837 0.0000 0.0000 - S O 7 -0.1218 0.0000 -0.0301 -0.0588 0.0000 0.0000 -0.0096 0.0290 - Px O 7 -0.1142 0.0000 -0.0167 -0.0299 0.0000 0.0000 -0.0131 0.0451 - Py O 7 0.2180 0.0001 0.0570 0.2596 0.0000 0.0000 -0.0002 -0.0440 - Pz O 7 0.0000 -0.2810 0.0000 0.0000 -0.0531 -0.4921 0.0000 0.0000 - S O 8 0.1219 0.0000 0.0282 -0.0597 0.0000 0.0000 0.0096 0.0290 - Px O 8 -0.1144 0.0000 -0.0157 0.0304 0.0000 0.0000 -0.0132 -0.0452 - Py O 8 0.2182 0.0000 0.0490 -0.2612 0.0000 0.0000 -0.0001 0.0441 - Pz O 8 0.0000 0.2812 0.0000 -0.0001 0.0525 -0.4920 0.0000 0.0000 - S C 9 0.0150 0.0000 -0.0116 0.0189 0.0000 0.0000 -0.0053 -0.0124 - Px C 9 0.1395 0.0000 0.0408 0.0262 0.0000 0.0000 0.0232 -0.0667 - Py C 9 -0.3804 -0.0001 -0.1370 -0.2096 -0.0001 0.0000 -0.0251 0.0066 - Pz C 9 0.0000 0.3491 0.0000 -0.0001 0.0944 0.2778 0.0000 0.0000 - S H 10 -0.1841 -0.2659 -0.0618 -0.0925 -0.0658 -0.2403 -0.0135 0.0170 - S H 11 -0.1839 0.2660 -0.0617 -0.0924 0.0658 0.2404 -0.0135 0.0169 - S H 12 0.3274 -0.0001 0.1141 0.1975 0.0000 -0.0001 0.0188 -0.0067 - S C 13 -0.0150 0.0000 0.0122 0.0186 0.0000 0.0000 0.0053 -0.0124 - Px C 13 0.1397 0.0000 0.0399 -0.0274 0.0000 0.0000 0.0233 0.0667 - Py C 13 -0.3810 0.0001 -0.1302 0.2134 0.0000 0.0000 -0.0251 -0.0067 - Pz C 13 0.0000 -0.3492 0.0000 0.0001 -0.0938 0.2778 0.0000 0.0000 - S H 14 0.1843 0.2660 0.0588 -0.0943 0.0653 -0.2404 0.0135 0.0169 - S H 15 0.1844 -0.2660 0.0588 -0.0942 -0.0653 0.2404 0.0135 0.0169 - S H 16 -0.3279 0.0000 -0.1077 0.2007 0.0000 0.0000 -0.0188 -0.0067 - - - Root No. 27 28 29 30 31 32 33 34 - - 4 BG 4 AU 5 AU 11 AG 11 BU 5 BG 12 AG 12 BU - - -10.005 -1.449 -1.044 0.926 1.121 1.395 2.052 2.572 - - S C 1 0.0000 0.0000 0.0000 0.4294 0.3382 0.0000 0.0506 -0.1379 - Px C 1 0.0000 0.0000 0.0000 0.0330 -0.0333 0.0000 -0.1730 0.1470 - Py C 1 0.0000 0.0000 0.0000 0.0580 -0.1067 0.0000 0.2475 -0.2141 - Pz C 1 0.3882 -0.0673 -0.5788 0.0000 0.0000 -0.4270 0.0000 0.0000 - S N 2 0.0000 0.0000 0.0000 -0.1749 -0.1776 0.0000 0.1578 -0.0085 - Px N 2 0.0000 0.0000 0.0000 0.2937 0.1667 0.0000 -0.0416 0.0120 - Py N 2 0.0000 0.0000 0.0000 0.0004 -0.1995 0.0000 0.2276 0.1333 - Pz N 2 0.2974 -0.4745 0.2939 0.0000 0.0000 0.3915 0.0000 0.0000 - S N 3 0.0000 0.0000 0.0000 -0.1646 0.1584 0.0000 -0.2216 -0.1541 - Px N 3 0.0000 0.0000 0.0000 0.1541 -0.2453 0.0000 0.3273 0.2021 - Py N 3 0.0000 0.0000 0.0000 -0.2454 0.0011 0.0000 0.0008 -0.1632 - Pz N 3 -0.2691 0.5192 0.1814 0.0000 0.0001 -0.3836 0.0000 0.0000 - S C 4 0.0000 0.0000 0.0000 0.4288 -0.3390 0.0000 0.0507 0.1376 - Px C 4 0.0000 0.0000 0.0000 -0.0326 -0.0334 0.0000 0.1730 0.1465 - Py C 4 0.0000 0.0000 0.0000 -0.0584 -0.1065 0.0000 -0.2478 -0.2142 - Pz C 4 -0.3882 -0.0671 -0.5788 0.0000 -0.0001 0.4270 0.0000 0.0000 - S N 5 0.0000 0.0000 0.0000 -0.1744 0.1779 0.0000 0.1578 0.0082 - Px N 5 0.0000 0.0000 0.0000 -0.2932 0.1672 0.0000 0.0414 0.0119 - Py N 5 0.0000 0.0000 0.0000 -0.0007 -0.1995 0.0000 -0.2276 0.1338 - Pz N 5 -0.2977 -0.4742 0.2941 0.0000 0.0000 -0.3915 0.0000 0.0000 - S N 6 0.0000 0.0000 0.0000 -0.1648 -0.1581 0.0000 -0.2216 0.1545 - Px N 6 0.0000 0.0000 0.0000 -0.1544 -0.2449 0.0000 -0.3271 0.2025 - Py N 6 0.0000 0.0000 0.0000 0.2451 0.0006 0.0000 -0.0011 -0.1631 - Pz N 6 0.2694 0.5190 0.1816 0.0000 0.0000 0.3837 0.0000 0.0000 - S O 7 0.0000 0.0000 0.0000 -0.1002 -0.1503 0.0000 0.1041 -0.0922 - Px O 7 0.0000 0.0000 0.0000 0.0524 0.0981 0.0000 -0.1792 0.2570 - Py O 7 0.0000 0.0000 0.0000 -0.2236 -0.3123 0.0000 0.0621 -0.0019 - Pz O 7 -0.4033 0.0297 0.2055 0.0000 0.0000 0.1219 0.0000 0.0000 - S O 8 0.0000 0.0000 0.0000 -0.0999 0.1505 0.0000 0.1043 0.0924 - Px O 8 0.0000 0.0000 0.0000 -0.0522 0.0982 0.0000 0.1793 0.2571 - Py O 8 0.0000 0.0000 0.0000 0.2230 -0.3127 0.0000 -0.0622 -0.0022 - Pz O 8 0.4033 0.0296 0.2055 0.0000 0.0000 -0.1219 0.0000 0.0000 - S C 9 0.0000 0.0000 0.0000 0.0505 0.0882 0.0000 -0.2182 0.3217 - Px C 9 0.0000 0.0000 0.0000 0.1201 0.2053 0.0000 -0.2279 0.2292 - Py C 9 0.0000 0.0000 0.0000 0.0121 0.0191 0.0000 -0.0575 0.0927 - Pz C 9 0.0742 -0.0106 0.0124 0.0000 0.0000 0.0198 0.0000 0.0000 - S H 10 -0.1002 0.0046 0.0399 0.0034 0.0001 0.0316 0.0847 -0.1660 - S H 11 0.1002 -0.0047 -0.0399 0.0033 0.0001 -0.0316 0.0846 -0.1660 - S H 12 0.0000 0.0000 0.0000 -0.0637 -0.0905 0.0000 0.0860 -0.0995 - S C 13 0.0000 0.0000 0.0000 0.0502 -0.0883 0.0000 -0.2184 -0.3217 - Px C 13 0.0000 0.0000 0.0000 -0.1196 0.2055 0.0000 0.2281 0.2294 - Py C 13 0.0000 0.0000 0.0000 -0.0120 0.0191 0.0000 0.0576 0.0926 - Pz C 13 -0.0742 -0.0106 0.0124 0.0000 0.0000 -0.0198 0.0000 0.0000 - S H 14 0.1002 0.0046 0.0399 0.0034 -0.0001 -0.0316 0.0847 0.1660 - S H 15 -0.1002 -0.0046 -0.0399 0.0034 -0.0001 0.0316 0.0847 0.1660 - S H 16 0.0000 0.0000 0.0000 -0.0635 0.0906 0.0000 0.0861 0.0996 - - - NET ATOMIC CHARGES AND DIPOLE CONTRIBUTIONS - - ATOM NO. TYPE CHARGE ATOM ELECTRON DENSITY - 1 C -0.0158 4.0158 - 2 N 0.0003 4.9997 - 3 N -0.0481 5.0481 - 4 C -0.0159 4.0159 - 5 N 0.0002 4.9998 - 6 N -0.0483 5.0483 - 7 O -0.1350 6.1350 - 8 O -0.1350 6.1350 - 9 C 0.0562 3.9438 - 10 H 0.0434 0.9566 - 11 H 0.0434 0.9566 - 12 H 0.0559 0.9441 - 13 C 0.0562 3.9438 - 14 H 0.0434 0.9566 - 15 H 0.0434 0.9566 - 16 H 0.0559 0.9441 - DIPOLE X Y Z TOTAL - POINT-CHG. 0.001 -0.001 0.000 0.001 - HYBRID 0.000 0.000 0.000 0.000 - SUM 0.001 -0.001 0.000 0.001 - - - CARTESIAN COORDINATES - - NO. ATOM X Y Z - - 1 C 0.0000 0.0000 0.0000 - 2 N 1.3764 0.0000 0.0000 - 3 N 1.9874 1.1316 0.0000 - 4 C 1.2335 2.2870 0.0001 - 5 N -0.1428 2.2870 0.0001 - 6 N -0.7537 1.1552 0.0000 - 7 O -0.5147 -1.2523 -0.0001 - 8 O 1.7482 3.5392 0.0001 - 9 C -1.9230 -1.3817 -0.0001 - 10 H -2.3792 -0.9483 -0.8967 - 11 H -2.3790 -0.9490 0.8970 - 12 H -2.0422 -2.4689 -0.0005 - 13 C 3.1565 3.6687 0.0002 - 14 H 3.6126 3.2358 -0.8967 - 15 H 3.6125 3.2356 0.8971 - 16 H 3.2756 4.7560 0.0004 - - - ATOMIC ORBITAL ELECTRON POPULATIONS - - 1.24619 0.92106 0.89624 0.95234 1.63544 1.04578 1.24869 1.06981 - 1.64293 1.36929 0.93531 1.10060 1.24621 0.92111 0.89623 0.95233 - 1.63548 1.04576 1.24858 1.07001 1.64288 1.36937 0.93530 1.10071 - 1.82991 1.23304 1.20677 1.86532 1.82990 1.23304 1.20680 1.86530 - 1.13568 0.80064 1.00161 1.00590 0.95659 0.95661 0.94411 1.13568 - 0.80066 1.00162 1.00589 0.95660 0.95660 0.94411 - - - - - ************************************************ - * * - * SEMIEMPIRICAL GREEN FUNCTION CALCULATION * - * * - * This package was written by Dr. D.Danovich * - * Chemistry Department * - * TECHNION-Israel Institute of Technology * - * Technion City, Haifa 32000, ISRAEL * - * * - ************************************************ - - - - NUMBER OF OCCUPIED MOS 20 - NUMBER OF UNOCCUPIED MOS 19 - PRINTING FLAG 0 - - - - THERE ARE 304590 NONZERO INTEGRALS. - - - - number of nonzero integrals = 304590 Total number of MO = 46 - - - Orbital energy - - 1 2 3 4 5 6 7 8 9 10 - - 11 12 13 14 15 16 17 18 19 20 - - 21 22 23 24 25 26 27 28 29 30 - - 31 32 33 34 35 36 37 38 39 40 - - 41 42 43 44 45 46 - - - -39.868-39.206-35.705-29.957-28.757-28.219-26.595-23.259-22.607-20.684 - - - -19.197-19.183-17.470-16.910-16.112-15.897-15.109-13.924-13.643-13.254 - - - -13.020-12.976-12.908-12.273-11.957-10.141-10.005 -1.449 -1.044 0.926 - - - 1.121 1.395 2.052 2.572 2.821 3.414 3.501 3.615 3.645 3.786 - - - 3.786 3.866 5.007 5.071 5.570 6.881 - - - Higher occupied MO is 27 MO - - - - TOTAL NUMBER OF OCCUPIED ORBITALS INVOLVED IN THE - OVGF CALCULATION = 20 - TOTAL NUMBER OF UNOCCUPIED ORBITALS INVOLVED IN THE - OVGF CALCULATION = 19 - THE NUMBER OF FIRST OCCUPIED MO FOR WHICH OVGF CORRECTION - MUST BE STARTED = 20 - THE NUMBER OF LAST OCCUPIED MO FOR WHICH OVGF CORRECTION - MUST BE FINISHED = 27 - TOLERANCE FACTOR = 1.00000000 - SECOND-ORDER CONTRIBUTION = 0 - THIRD-ORDER CONTRIBUTION = 0 - FULL EXPRESSION = 0 - PRINT FACTOR = 0 - ONLY SECOND-ORDER CONTRIBUTION = 1 - - - - RESULTS OF CALCULATION PES - - LEVEL 2 IR 3 IR FINAL IR SCF - - 20 -12.697 1 0.000 0 0.000 0 -13.254 - - 21 -12.174 1 0.000 0 0.000 0 -13.020 - - 22 -12.233 1 0.000 0 0.000 0 -12.976 - - 23 -12.427 1 0.000 0 0.000 0 -12.908 - - 24 -11.459 1 0.000 0 0.000 0 -12.273 - - 25 -11.211 1 0.000 0 0.000 0 -11.957 - - 26 -9.529 1 0.000 0 0.000 0 -10.141 - - 27 -9.670 1 0.000 0 0.000 0 -10.005 - - - IN CALCULATED USED 20 HOMO and 19 LUMO - ACCURACY SELFCONSISTENT = 1.00000000 - FINAL RESULT CALCULATED BY 0 METHOD - - - FINAL=0, CALCULATED BY FORMULA W=EP+SUM2+(1+A)**(-1)*SU3R - FINAL=1, CALCULATED BY FORMULA W=EP+SUM2+(1+G1)**-1) - *(CS4+CS5+CS6+DS4+DS5+DS6)+(1+G2)**(-1)*(CS1+CS2+CS3+DS1 - +DS2+DS3)+AA - FINAL= -1, CALCULATED BY FORMULA W=EP+SUM2+(1+A)**(-1)*SUM3 - - - CALCULATION RELAXATION EFFECTS ONLY - - LEVEL R.effect ENERGY SCF ENERGY - - 20 0.038440 -13.2538 13.2154 - - 21 0.159918 -13.0202 12.8603 - - 22 0.066830 -12.9759 12.9091 - - 23 0.217969 -12.9082 12.6903 - - 24 0.097383 -12.2734 12.1760 - - 25 0.165876 -11.9573 11.7915 - - 26 0.180178 -10.1406 9.9605 - - 27 0.156901 -10.0052 9.8483 - - - - TOTAL CPU TIME: 50.69 SECONDS - - == MOPAC DONE == --- 0 ---- diff -cdN ../src.old//test_pol.out ./test_pol.out *** ../src.old//test_pol.out Fri Apr 2 01:53:46 1993 --- ./test_pol.out *************** *** 1,619 **** - ******************************************************************************* - ** MOPAC (PUBLIC DOMAIN) FOR DEVELOPMENT USE ONLY. NOT FOR PRODUCTION WORK ** - ******************************************************************************* - - MNDO CALCULATION RESULTS - - - ******************************************************************************* - * MOPAC: VERSION 7.00 CALC'D. Fri Apr 2 08:53:24 1993 - * POLAR - CALCULATE FIRST, SECOND AND THIRD-ORDER POLARIZABILITIES - * SYMMETRY - SYMMETRY CONDITIONS TO BE IMPOSED - * T= - A TIME OF 3600.0 SECONDS REQUESTED - * DUMP=N - RESTART FILE WRITTEN EVERY 3600.0 SECONDS - ***********************************************************************030BY030 - - - - PARAMETER DEPENDENCE DATA - - REFERENCE ATOM FUNCTION NO. DEPENDENT ATOM(S) - 3 1 4 - 3 2 4 - - DESCRIPTIONS OF THE FUNCTIONS USED - - 1 BOND LENGTH IS SET EQUAL TO THE REFERENCE BOND LENGTH - 2 BOND ANGLE IS SET EQUAL TO THE REFERENCE BOND ANGLE - POLAR SYMMETRY - Formaldehyde, for Demonstration Purposes - - - 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 C 1.20000 * 1 - 3 H 1.10000 * 120.00000 * 2 1 - 4 H 1.10000 120.00000 180.00000 2 1 3 - - - CARTESIAN COORDINATES - - NO. ATOM X Y Z - - 1 O 0.0000 0.0000 0.0000 - 2 C 1.2000 0.0000 0.0000 - 3 H 1.7500 0.9526 0.0000 - 4 H 1.7500 -0.9526 0.0000 - - - MOLECULAR POINT GROUP : C2V - H: (MNDO): M.J.S. DEWAR, W. THIEL, J. AM. CHEM. SOC., 99, 4899, (1977) - C: (MNDO): M.J.S. DEWAR, W. THIEL, J. AM. CHEM. SOC., 99, 4899, (1977) - O: (MNDO): M.J.S. DEWAR, W. THIEL, J. AM. CHEM. SOC., 99, 4899, (1977) - - - RHF CALCULATION, NO. OF DOUBLY OCCUPIED LEVELS = 6 - - - INTERATOMIC DISTANCES - 0 - O 1 C 2 H 3 H 4 - ------------------------------------------------------ - O 1 0.000000 - C 2 1.200000 0.000000 - H 3 1.992486 1.100000 0.000000 - H 4 1.992486 1.100000 1.905256 0.000000 - CYCLE: 1 TIME: 0.11 TIME LEFT: 3599.7 GRAD.: 6.340 HEAT:-32.84026 - CYCLE: 2 TIME: 0.05 TIME LEFT: 3599.7 GRAD.: 2.535 HEAT:-32.88011 - HEAT OF FORMATION TEST SATISFIED - PETERS TEST SATISFIED - - ------------------------------------------------------------------------------- - POLAR SYMMETRY - Formaldehyde, for Demonstration Purposes - - - - PETERS TEST WAS SATISFIED IN BFGS OPTIMIZATION - SCF FIELD WAS ACHIEVED - - - MNDO CALCULATION - VERSION 7.00 - Fri Apr 2 08:53:25 1993 - - - - - FINAL HEAT OF FORMATION = -32.88176 KCAL - - - TOTAL ENERGY = -478.11917 EV - ELECTRONIC ENERGY = -870.69628 EV - CORE-CORE REPULSION = 392.57711 EV - - IONIZATION POTENTIAL = 11.04197 - NO. OF FILLED LEVELS = 6 - MOLECULAR WEIGHT = 30.026 - - - SCF CALCULATIONS = 6 - COMPUTATION TIME = 0.410 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 C 1.21678 * 1 - 3 H 1.10590 * 123.50231 * 2 1 - 4 H 1.10590 123.50231 180.00000 2 1 3 - - - INTERATOMIC DISTANCES - 0 - O 1 C 2 H 3 H 4 - ------------------------------------------------------ - O 1 0.000000 - C 2 1.216776 0.000000 - H 3 2.046723 1.105904 0.000000 - H 4 2.046723 1.105904 1.844347 0.000000 - - - MOLECULAR POINT GROUP : C2V - - - EIGENVALUES - - -42.98353 -25.12195 -16.95327 -16.29818 -14.17550 -11.04197 0.85804 3.67676 - 3.84989 7.12409 - - - NET ATOMIC CHARGES AND DIPOLE CONTRIBUTIONS - - ATOM NO. TYPE CHARGE ATOM ELECTRON DENSITY - 1 O -0.2903 6.2903 - 2 C 0.2921 3.7079 - 3 H -0.0009 1.0009 - 4 H -0.0009 1.0009 - DIPOLE X Y Z TOTAL - POINT-CHG. 1.692 0.000 0.000 1.692 - HYBRID 0.475 0.000 0.000 0.475 - SUM 2.166 0.000 0.000 2.166 - - - CARTESIAN COORDINATES - - NO. ATOM X Y Z - - 1 O 0.0000 0.0000 0.0000 - 2 C 1.2168 0.0000 0.0000 - 3 H 1.8272 0.9222 0.0000 - 4 H 1.8272 -0.9222 0.0000 - - - ATOMIC ORBITAL ELECTRON POPULATIONS - - 1.88270 1.21586 1.89126 1.30050 1.25532 0.86217 0.89095 0.69950 - 1.00087 1.00087 - 1******************** TDHF POLARIZABILITIES ******************** - - - - MOLECULAR WEIGHT = 30.03 - - - - PRINCIPAL MOMENTS OF INERTIA IN CM(-1) - - A = 9.833870 B = 1.261600 C = 1.118151 - - - - PRINCIPAL MOMENTS OF INERTIA IN UNITS OF 10**(-40)*GRAM-CM**2 - - A = 2.846554 B = 22.188196 C = 25.034750 - - - ROTATION MATRIX FOR ORIENTATION OF MOLECULE: - - -1.000000 0.000000 0.000000 - 0.000000 -1.000000 0.000000 - 0.000000 0.000000 1.000000 - - - CARTESIAN COORDINATES - - NO. ATOM X Y Z - - 1 O 0.6094 0.0000 0.0000 - 2 C -0.6074 0.0000 0.0000 - 3 H -1.2178 -0.9222 0.0000 - 4 H -1.2178 0.9222 0.0000 - - - ENERGY OF "REORIENTED" SYSTEM WITHOUT FIELD: -32.8817631428 - - - NFREQ= 3 IWFLB= 0 IBET= 1 IGAM= 1 - ATOL= 0.10000D-02 BTOL= 0.10000D-02 MAXITU= 500 MAXITA= 150 - - - ***************************************************************** - CALCULATION OF STATIC FIELD QUANTITIES - ***************************************************************** - - +++++ ALPHA AT 0.00000 EV. - - CONVERGED IN 10 ITERATIONS IN 0.12 SECONDS - DENSITY CONVERG. TO 9.12302D-04 - ALPHA CONVERG. TO 9.69679D-04 - - ALPHA(X,X) = 1.8702752D+01 - ALPHA(Y,X) = 1.9863977D-10 - ALPHA(Z,X) = -4.8795465D-10 - - CONVERGED IN 11 ITERATIONS IN 0.14 SECONDS - DENSITY CONVERG. TO 6.58506D-04 - ALPHA CONVERG. TO 2.17815D-03 - - ALPHA(Y,Y) = 9.7938523D+00 - ALPHA(X,Y) = 1.9866331D-10 - ALPHA(Z,Y) = -1.0767537D-08 - - CONVERGED IN 9 ITERATIONS IN 0.11 SECONDS - DENSITY CONVERG. TO 7.03620D-04 - ALPHA CONVERG. TO 4.88292D-04 - - ALPHA(Z,Z) = 2.3469180D+00 - ALPHA(X,Z) = -4.8793269D-10 - ALPHA(Y,Z) = -1.0769376D-08 - - ISOTROPIC AVERAGE ALPHA = 10.28117 A.U. - - +++++ BETA (SECOND HARMONIC GENERATION) AT 0.00000 EV. - - - CONVERGED IN 14 ITERATIONS IN 0.68 SECONDS - MAXIMUM UAB ELEMENT = 5.41598, MAXIMUM DIFFERENCE = 0.00081 - - BETA(X,X,X) = 37.11909 - BETA(Y,X,X) = 0.00000 - BETA(Z,X,X) = 0.00000 - - CONVERGED IN 13 ITERATIONS IN 0.65 SECONDS - MAXIMUM UAB ELEMENT = 9.90247, MAXIMUM DIFFERENCE = 0.00075 - - BETA(X,X,Y) = 0.00000 - BETA(Y,X,Y) = 39.65181 - BETA(Z,X,Y) = 0.00000 - - CONVERGED IN 13 ITERATIONS IN 0.65 SECONDS - MAXIMUM UAB ELEMENT = 4.14332, MAXIMUM DIFFERENCE = 0.00055 - - BETA(X,X,Z) = 0.00000 - BETA(Y,X,Z) = 0.00000 - BETA(Z,X,Z) = 5.79988 - - CONVERGED IN 16 ITERATIONS IN 0.76 SECONDS - MAXIMUM UAB ELEMENT = 12.92266, MAXIMUM DIFFERENCE = 0.00075 - - BETA(X,Y,Y) = 39.66643 - BETA(Y,Y,Y) = 0.00000 - BETA(Z,Y,Y) = 0.00000 - - CONVERGED IN 27 ITERATIONS IN 1.23 SECONDS - MAXIMUM UAB ELEMENT = 9.41027, MAXIMUM DIFFERENCE = 0.00082 - - BETA(X,Y,Z) = 0.00000 - BETA(Y,Y,Z) = 0.00000 - BETA(Z,Y,Z) = 0.00000 - - CONVERGED IN 10 ITERATIONS IN 0.50 SECONDS - MAXIMUM UAB ELEMENT = 0.77301, MAXIMUM DIFFERENCE = 0.00082 - - BETA(X,Z,Z) = 5.79454 - BETA(Y,Z,Z) = 0.00000 - BETA(Z,Z,Z) = 0.00000 - - - AVERAGE BETAX(SHG) VALUE AT 0.00000 EV = 49.54432 - AVERAGE BETAY(SHG) VALUE AT 0.00000 EV = 0.00000 - AVERAGE BETAZ(SHG) VALUE AT 0.00000 EV = 0.00000 - - - AVERAGE BETA (SHG) VALUE AT 0.00000 EV = 49.54432 - - - - +++++ ALPHA AT 0.00000 EV. - - CONVERGED IN 10 ITERATIONS IN 0.12 SECONDS - DENSITY CONVERG. TO 9.12302D-04 - ALPHA CONVERG. TO 9.69679D-04 - - ALPHA(X,X) = 1.8702752D+01 - ALPHA(Y,X) = 1.9863977D-10 - ALPHA(Z,X) = -4.8795465D-10 - - CONVERGED IN 11 ITERATIONS IN 0.16 SECONDS - DENSITY CONVERG. TO 6.58506D-04 - ALPHA CONVERG. TO 2.17815D-03 - - ALPHA(Y,Y) = 9.7938523D+00 - ALPHA(X,Y) = 1.9866331D-10 - ALPHA(Z,Y) = -1.0767537D-08 - - CONVERGED IN 9 ITERATIONS IN 0.11 SECONDS - DENSITY CONVERG. TO 7.03620D-04 - ALPHA CONVERG. TO 4.88292D-04 - - ALPHA(Z,Z) = 2.3469180D+00 - ALPHA(X,Z) = -4.8793269D-10 - ALPHA(Y,Z) = -1.0769376D-08 - - ISOTROPIC AVERAGE ALPHA = 10.28117 A.U. - - - GAMMA (THIRD HARMONIC GENERATION) AT 0.00000 EV. - - - GAMMA(X,X,X,X) = -266.37470 - GAMMA(Y,Y,Y,Y) = 250.55880 - GAMMA(Z,Z,Z,Z) = -5.58304 - GAMMA(X,X,Y,Y) = 168.28002 - GAMMA(X,X,Z,Z) = 78.85592 - GAMMA(Y,Y,X,X) = 168.26779 - GAMMA(Y,Y,Z,Z) = 92.16561 - GAMMA(Z,Z,X,X) = 78.84936 - GAMMA(Z,Z,Y,Y) = 92.14769 - - - AVERAGE GAMMA VALUE AT 0.00000 = 131.43349 - - - - - ********************************************************************** - CALCULATION FOR A FREQUENCY OF 0.25000 EV = 0.00919 A.U. - WAVELENGTH OF 4959.37 NM = 2016.38525 CM(-1) - ********************************************************************** - - +++++ ALPHA AT 0.25000 EV. - - CONVERGED IN 11 ITERATIONS IN 0.14 SECONDS - DENSITY CONVERG. TO 6.72239D-04 - ALPHA CONVERG. TO 4.99296D-04 - - ALPHA(X,X) = 1.8715372D+01 - ALPHA(Y,X) = 1.9881075D-10 - ALPHA(Z,X) = -4.8830949D-10 - - CONVERGED IN 11 ITERATIONS IN 0.14 SECONDS - DENSITY CONVERG. TO 9.45855D-04 - ALPHA CONVERG. TO 2.24448D-03 - - ALPHA(Y,Y) = 9.8027243D+00 - ALPHA(X,Y) = 1.9881075D-10 - ALPHA(Z,Y) = -1.0775299D-08 - - CONVERGED IN 9 ITERATIONS IN 0.12 SECONDS - DENSITY CONVERG. TO 7.79359D-04 - ALPHA CONVERG. TO 4.92324D-04 - - ALPHA(Z,Z) = 2.3475754D+00 - ALPHA(X,Z) = -4.8827469D-10 - ALPHA(Y,Z) = -1.0776999D-08 - - ISOTROPIC AVERAGE ALPHA = 10.28856 A.U. - - +++++ BETA (SECOND HARMONIC GENERATION) AT 0.25000 EV. - - - CONVERGED IN 15 ITERATIONS IN 0.72 SECONDS - MAXIMUM UAB ELEMENT = 6.10703, MAXIMUM DIFFERENCE = 0.00071 - - BETA(X,X,X) = 37.23892 - BETA(Y,X,X) = 0.00000 - BETA(Z,X,X) = 0.00000 - - CONVERGED IN 14 ITERATIONS IN 0.66 SECONDS - MAXIMUM UAB ELEMENT = 11.12295, MAXIMUM DIFFERENCE = 0.00080 - - BETA(X,X,Y) = 0.00000 - BETA(Y,X,Y) = 39.87349 - BETA(Z,X,Y) = 0.00000 - - CONVERGED IN 13 ITERATIONS IN 0.62 SECONDS - MAXIMUM UAB ELEMENT = 4.18466, MAXIMUM DIFFERENCE = 0.00073 - - BETA(X,X,Z) = 0.00000 - BETA(Y,X,Z) = 0.00000 - BETA(Z,X,Z) = 5.82077 - - CONVERGED IN 17 ITERATIONS IN 0.80 SECONDS - MAXIMUM UAB ELEMENT = 14.46534, MAXIMUM DIFFERENCE = 0.00070 - - BETA(X,Y,Y) = 39.84208 - BETA(Y,Y,Y) = 0.00000 - BETA(Z,Y,Y) = 0.00000 - - CONVERGED IN 31 ITERATIONS IN 1.46 SECONDS - MAXIMUM UAB ELEMENT = 7.99153, MAXIMUM DIFFERENCE = 0.00088 - - BETA(X,Y,Z) = 0.00000 - BETA(Y,Y,Z) = 0.00000 - BETA(Z,Y,Z) = 0.00000 - - CONVERGED IN 11 ITERATIONS IN 0.56 SECONDS - MAXIMUM UAB ELEMENT = 0.72359, MAXIMUM DIFFERENCE = 0.00062 - - BETA(X,Z,Z) = 5.80957 - BETA(Y,Z,Z) = 0.00000 - BETA(Z,Z,Z) = 0.00000 - - - AVERAGE BETAX(SHG) VALUE AT 0.25000 EV = 49.75139 - AVERAGE BETAY(SHG) VALUE AT 0.25000 EV = 0.00000 - AVERAGE BETAZ(SHG) VALUE AT 0.25000 EV = 0.00000 - - - AVERAGE BETA (SHG) VALUE AT 0.25000 EV = 49.75139 - - - - +++++ ALPHA AT 0.75000 EV. - - CONVERGED IN 12 ITERATIONS IN 0.18 SECONDS - DENSITY CONVERG. TO 6.32423D-04 - ALPHA CONVERG. TO 3.90550D-04 - - ALPHA(X,X) = 1.8813606D+01 - ALPHA(Y,X) = 2.0000668D-10 - ALPHA(Z,X) = -4.9109244D-10 - - CONVERGED IN 12 ITERATIONS IN 0.16 SECONDS - DENSITY CONVERG. TO 9.16083D-04 - ALPHA CONVERG. TO 1.39529D-03 - - ALPHA(Y,Y) = 9.8757114D+00 - ALPHA(X,Y) = 2.0000890D-10 - ALPHA(Z,Y) = -1.0837074D-08 - - CONVERGED IN 9 ITERATIONS IN 0.11 SECONDS - DENSITY CONVERG. TO 9.70704D-04 - ALPHA CONVERG. TO 5.25219D-04 - - ALPHA(Z,Z) = 2.3528539D+00 - ALPHA(X,Z) = -4.9102877D-10 - ALPHA(Y,Z) = -1.0838383D-08 - - ISOTROPIC AVERAGE ALPHA = 10.34739 A.U. - - - GAMMA (THIRD HARMONIC GENERATION) AT 0.25000 EV. - - - GAMMA(X,X,X,X) = -267.76847 - GAMMA(Y,Y,Y,Y) = 257.49135 - GAMMA(Z,Z,Z,Z) = -5.56557 - GAMMA(X,X,Y,Y) = 171.17037 - GAMMA(X,X,Z,Z) = 79.45773 - GAMMA(Y,Y,X,X) = 172.28486 - GAMMA(Y,Y,Z,Z) = 95.81644 - GAMMA(Z,Z,X,X) = 79.33961 - GAMMA(Z,Z,Y,Y) = 94.47450 - - - AVERAGE GAMMA VALUE AT 0.25000 = 135.34017 - - - - - ********************************************************************** - CALCULATION FOR A FREQUENCY OF 0.50000 EV = 0.01837 A.U. - WAVELENGTH OF 2479.68 NM = 4032.77050 CM(-1) - ********************************************************************** - - +++++ ALPHA AT 0.50000 EV. - - CONVERGED IN 11 ITERATIONS IN 0.13 SECONDS - DENSITY CONVERG. TO 8.73662D-04 - ALPHA CONVERG. TO 5.89236D-04 - - ALPHA(X,X) = 1.8751929D+01 - ALPHA(Y,X) = 1.9925084D-10 - ALPHA(Z,X) = -4.8934555D-10 - - CONVERGED IN 12 ITERATIONS IN 0.15 SECONDS - DENSITY CONVERG. TO 6.78563D-04 - ALPHA CONVERG. TO 1.18625D-03 - - ALPHA(Y,Y) = 9.8306287D+00 - ALPHA(X,Y) = 1.9926460D-10 - ALPHA(Z,Y) = -1.0797760D-08 - - CONVERGED IN 9 ITERATIONS IN 0.11 SECONDS - DENSITY CONVERG. TO 8.67690D-04 - ALPHA CONVERG. TO 5.04526D-04 - - ALPHA(Z,Z) = 2.3495508D+00 - ALPHA(X,Z) = -4.8930370D-10 - ALPHA(Y,Z) = -1.0799934D-08 - - ISOTROPIC AVERAGE ALPHA = 10.31070 A.U. - - +++++ BETA (SECOND HARMONIC GENERATION) AT 0.50000 EV. - - - CONVERGED IN 16 ITERATIONS IN 0.75 SECONDS - MAXIMUM UAB ELEMENT = 6.89407, MAXIMUM DIFFERENCE = 0.00068 - - BETA(X,X,X) = 37.58620 - BETA(Y,X,X) = 0.00000 - BETA(Z,X,X) = 0.00000 - - CONVERGED IN 15 ITERATIONS IN 0.71 SECONDS - MAXIMUM UAB ELEMENT = 12.53908, MAXIMUM DIFFERENCE = 0.00090 - - BETA(X,X,Y) = 0.00000 - BETA(Y,X,Y) = 40.52671 - BETA(Z,X,Y) = 0.00000 - - CONVERGED IN 14 ITERATIONS IN 0.67 SECONDS - MAXIMUM UAB ELEMENT = 4.52869, MAXIMUM DIFFERENCE = 0.00054 - - BETA(X,X,Z) = 0.00000 - BETA(Y,X,Z) = 0.00000 - BETA(Z,X,Z) = 5.88487 - - CONVERGED IN 18 ITERATIONS IN 0.88 SECONDS - MAXIMUM UAB ELEMENT = 16.29772, MAXIMUM DIFFERENCE = 0.00074 - - BETA(X,Y,Y) = 40.38414 - BETA(Y,Y,Y) = 0.00000 - BETA(Z,Y,Y) = 0.00000 - - CONVERGED IN 37 ITERATIONS IN 1.71 SECONDS - MAXIMUM UAB ELEMENT = 6.91763, MAXIMUM DIFFERENCE = 0.00091 - - BETA(X,Y,Z) = 0.00000 - BETA(Y,Y,Z) = 0.00000 - BETA(Z,Y,Z) = 0.00000 - - CONVERGED IN 11 ITERATIONS IN 0.55 SECONDS - MAXIMUM UAB ELEMENT = 0.67840, MAXIMUM DIFFERENCE = 0.00090 - - BETA(X,Z,Z) = 5.85568 - BETA(Y,Z,Z) = 0.00000 - BETA(Z,Z,Z) = 0.00000 - - - AVERAGE BETAX(SHG) VALUE AT 0.50000 EV = 50.36431 - AVERAGE BETAY(SHG) VALUE AT 0.50000 EV = 0.00000 - AVERAGE BETAZ(SHG) VALUE AT 0.50000 EV = 0.00000 - - - AVERAGE BETA (SHG) VALUE AT 0.50000 EV = 50.36431 - - - - +++++ ALPHA AT 1.50000 EV. - - CONVERGED IN 13 ITERATIONS IN 0.17 SECONDS - DENSITY CONVERG. TO 7.43870D-04 - ALPHA CONVERG. TO 5.34468D-04 - - ALPHA(X,X) = 1.9153587D+01 - ALPHA(Y,X) = 2.0416113D-10 - ALPHA(Z,X) = -5.0073494D-10 - - CONVERGED IN 14 ITERATIONS IN 0.17 SECONDS - DENSITY CONVERG. TO 6.73578D-04 - ALPHA CONVERG. TO 8.39619D-04 - - ALPHA(Y,Y) = 1.0129345D+01 - ALPHA(X,Y) = 2.0417801D-10 - ALPHA(Z,Y) = -1.1054686D-08 - - CONVERGED IN 10 ITERATIONS IN 0.14 SECONDS - DENSITY CONVERG. TO 7.59157D-04 - ALPHA CONVERG. TO 3.32814D-04 - - ALPHA(Z,Z) = 2.3712611D+00 - ALPHA(X,Z) = -5.0064898D-10 - ALPHA(Y,Z) = -1.1053966D-08 - - ISOTROPIC AVERAGE ALPHA = 10.55140 A.U. - - - GAMMA (THIRD HARMONIC GENERATION) AT 0.50000 EV. - - - GAMMA(X,X,X,X) = -272.31877 - GAMMA(Y,Y,Y,Y) = 279.50799 - GAMMA(Z,Z,Z,Z) = -5.51310 - GAMMA(X,X,Y,Y) = 179.98516 - GAMMA(X,X,Z,Z) = 81.33992 - GAMMA(Y,Y,X,X) = 184.80112 - GAMMA(Y,Y,Z,Z) = 108.22405 - GAMMA(Z,Z,X,X) = 80.85389 - GAMMA(Z,Z,Y,Y) = 102.17581 - - - AVERAGE GAMMA VALUE AT 0.50000 = 147.81122 - - - - - - TOTAL CPU TIME: 18.49 SECONDS - - == MOPAC DONE == --- 0 ---- diff -cdN ../src.old//testdata.dat ./testdata.dat *** ../src.old//testdata.dat --- ./testdata.dat Thu Jan 26 14:22:20 1995 *************** *** 0 **** --- 1,117 ---- + nointer noxyz + mndo dump=8 + t=2000 + thermo(298,298) force isotope + ROT=2 + DEMONSTRATION OF MOPAC - FORCE AND THERMODYNAMICS CALCULATION + FORMALDEHYDE, MNDO ENERGY = -32.8819 See Manual. + O + C 1.216487 1 1 0 0 + H 1.106109 1 123.513310 1 2 1 0 + H 1.106109 1 123.513310 1 180.000000 1 2 1 3 + 0 0.000000 0 0.000000 0 0.000000 0 0 0 0 + CHARGE=2 OPEN(4,3) SINGLET ROOT=6 force + Methane RHF dication, 6th singlet state (totally symmetric) + Check that vibrational frequencies are 1343(T) 2488(A) 2554(E) 4620(T) +/-1 + H + C 1.2298156 + H 1.2298156 0 109.471221 + H 1.2298156 0 109.471221 0 -120.000000 0 2 1 3 + H 1.2298156 0 109.471221 0 120.000000 0 2 1 3 + + gnorm=0 & + PM3 + Methanol Check that heat of formation is -51.8773 kcal/mol + C + O 1.4 1 1 + H 1.0 1 109 1 1 2 + H 1.0 1 109 1 120 1 1 2 3 + H 1.0 1 109 1 120 1 1 2 4 + H 1.0 1 120 1 30 1 2 1 3 + + gnorm=0 AIGIN + Ethane, showing use of Gaussian Z-matrix input (AIGIN is necessary in this run) + Check that heat of formation is -19.7220 + C + C 1 r21 + H 2 r32 1 a321 + H 2 r32 1 a321 3 120 0 + H 2 r32 1 a321 3 240 0 + H 1 r32 2 a321 3 d6321 0 + H 1 r32 2 a321 3 -d6321 0 + H 1 r32 2 a321 3 180 0 + + r21 1.5 + r32 1.0 + a321 109.0 + d6321 60.0 + + ts + + am1 + Location of transition state for HCN -> HNC + Check the heat of formation is 118.456 kcal/mol + H + C 1.3 1 + N 1.3 1 60 1 + + SYMMETRY CHARGE=2 OPEN(4,3) SINGLET ROOT=6 setup=testdata.dat rot=12 + Methane Check that the extra keywords are being read in from start of file + + H 0.0000000 0 0.000000 0 0.000000 0 0 0 0 0.4123 + C 1.2298156 1 0.000000 0 0.000000 0 1 0 0 0.3509 + H 1.2298156 0 109.471000 0 0.000000 0 2 1 0 0.4123 + H 1.2298156 0 109.471000 0 -120.000000 0 2 1 3 0.4123 + H 1.2298156 0 109.471000 0 120.000000 0 2 1 3 0.4123 + + 2 1 3 4 5 + + 1scf + Aniline Check that atom labels are being output. + + C(Ph-NH2) + C(Atom 2) 1.4 1 1 + C(Atom 3) 1.4 1 120 1 2 1 + C(Atom 4) 1.4 1 120 1 0 1 3 2 1 + C(Atom 5) 1.4 1 120 1 0 1 4 3 2 + C(Atom 6) 1.4 1 120 1 0 1 5 4 3 + N(Ph-NH2) 1.4 1 120 1 180 1 1 2 3 + H(on N) 1.0 1 109 1 0 1 7 1 2 + H(on N) 1.0 1 109 1 120 1 7 1 8 + H(Ortho) 1.0 1 120 1 180 1 2 3 4 + H(Meta) 1.0 1 120 1 180 1 3 4 5 + H(Para) 1.0 1 120 1 180 1 4 5 6 + H(Meta') 1.0 1 120 1 180 1 5 6 1 + H(Ortho') 1.0 1 120 1 180 1 6 1 2 + + pm3 denout symmetry + Formaldehyde. Density matrix written to disk. + + o + c 1.2 1 1 + h 1.1 1 120 1 2 1 + h 1.1 0 120 0 180 0 2 1 3 + + 3 1 4 + 3 2 4 + + am1 symm + water. This calculation ensures that the information on formaldehyde is lost. + + o + h 1.1 1 1 + h 1.1 0 104 1 1 2 + + 2 1 3 + + oldgeo mndo + Water The geometry used is that for the previous run (water) + + pm3 oldens symmetry gnorm=0 pl 1scf + Formaldehyde Check the PLS to ensure that the density matrix was read + in correctly + O 0.0000000 0 0.000000 0 + C 1.2020463 1 0.000000 0 + H 1.0912524 1 121.774563 1 + H 1.0912524 0 121.774563 0 180.000000 0 2 1 3 + + 3 1 4 + 3 2 4 + diff -cdN ../src.old//tests.csh ./tests.csh *** ../src.old//tests.csh --- ./tests.csh Mon Jan 30 10:52:32 1995 *************** *** 0 **** --- 1,8 ---- + #!/usr/bin/tcsh + foreach x (*.dat) + rm -rf temp + mkdir temp + cp $x temp/FOR005 + (cd temp ; ../mopac ) + cp temp/FOR006 $x:r.out + end diff -cdN ../src.old//timer.f ./timer.f *** ../src.old//timer.f Tue Apr 20 03:38:20 1993 --- ./timer.f Tue Jan 17 13:06:31 1995 *************** *** 14,20 **** C C THE ACT OF CALLING THIS ROUTINE COSTS 0.026 SECONDS C ! T0=T0+0.026 T2=SECOND() IF(INDEX(A,'BEF').EQ.0.AND.A.NE.' ')THEN WRITE(6,'(2X,A,A,F7.2,A,F8.2)') --- 14,20 ---- C C THE ACT OF CALLING THIS ROUTINE COSTS 0.026 SECONDS C ! T0=T0+0.026D0 T2=SECOND() IF(INDEX(A,'BEF').EQ.0.AND.A.NE.' ')THEN WRITE(6,'(2X,A,A,F7.2,A,F8.2)') *************** *** 22,27 **** ELSE WRITE(6,'(40X,''TIME LOST:'',F7.2)')T2-T1 ENDIF ! T1=T2+0.026 RETURN END --- 22,27 ---- ELSE WRITE(6,'(40X,''TIME LOST:'',F7.2)')T2-T1 ENDIF ! T1=T2+0.026D0 RETURN END diff -cdN ../src.old//timout.f ./timout.f *** ../src.old//timout.f Tue Apr 20 03:38:20 1993 --- ./timout.f Tue Jan 17 13:07:04 1995 *************** *** 63,71 **** DO 20 I = 1,NUMAT IF = NFIRST(I) IL = NLAST(I) ! SUM = 0.0 ! POP(I) = 0.0 ! CHRG(I) = 0.0 DO 10 J = IF,IL C C Diagonal element of mulliken matrix --- 63,71 ---- DO 20 I = 1,NUMAT IF = NFIRST(I) IL = NLAST(I) ! SUM = 0.0D0 ! POP(I) = 0.0D0 ! CHRG(I) = 0.0D0 DO 10 J = IF,IL C C Diagonal element of mulliken matrix *************** *** 121,127 **** C C Write out the Dipole Moment C ! IF(KCHRGE.NE.0) DIP = 0.0 WRITE(16, '(I4,F10.3,'' Charge,Dipole Moment'')', ERR=30) 1KCHRGE, DIP RETURN --- 121,127 ---- C C Write out the Dipole Moment C ! IF(KCHRGE.NE.0) DIP = 0.0D0 WRITE(16, '(I4,F10.3,'' Charge,Dipole Moment'')', ERR=30) 1KCHRGE, DIP RETURN diff -cdN ../src.old//update.f ./update.f *** ../src.old//update.f Tue Apr 20 03:38:20 1993 --- ./update.f Tue Jan 17 15:08:31 1995 *************** *** 85,91 **** 240 GUESS3(IELMNT,KFN)=PARAM RETURN 250 NATORB(IELMNT)=PARAM ! I=INT(PARAM+0.5) IF(I.NE.9.AND.I.NE.4.AND.I.NE.1)THEN WRITE(6,'(///10X,'' UNACCEPTABLE VALUE FOR NO. OF ORBITALS'', 1'' ON ATOM'')') --- 85,91 ---- 240 GUESS3(IELMNT,KFN)=PARAM RETURN 250 NATORB(IELMNT)=PARAM ! I=INT(PARAM+0.5D0) IF(I.NE.9.AND.I.NE.4.AND.I.NE.1)THEN WRITE(6,'(///10X,'' UNACCEPTABLE VALUE FOR NO. OF ORBITALS'', 1'' ON ATOM'')') diff -cdN ../src.old//upsurf.f ./upsurf.f *** ../src.old//upsurf.f Tue Apr 20 03:38:20 1993 --- ./upsurf.f Tue Jan 17 15:09:06 1995 *************** *** 14,36 **** DIMENSION XX(3),XA(3),COBAS(3,NPPA,NUMATM) DIMENSION XSP(4,MAXNSS),NSET(MAXNSS,MAXNSS) C Added to satisfy the LAPACK call to DGETRI. SJC 1/10/93 ! DIMENSION IPIV(MAXNSS) LOGICAL DIN(NPPA) COMMON / SOLVI / NSPA,NSS,IATSP(MAXNSS),NAR(MAXNSS),NN(2,NUMATM) COMMON / SOLVR / DIPL,FEPSI,RDS,DISEX2,TM(3,3,NUMATM), & AAMAT(MAXNSS,MAXNSS),ADMAT(MAXNSS,MAXNSS), & CCMAT(MAXORB,MAXORB), BBMAT(MAXORB,MAXNSS), & COSURF(3,MAXNSS), SRAD(NUMATM) ! COMMON /DIRVEC/ DIRVEC(3,NPPA), DIRTM(3,NPPA) COMMON /MOLKST/ NUMAT,NAT(NUMATM),NFIRST(NUMATM),NMIDLE(NUMATM), 1 NLAST(NUMATM), NORBS, NELECS,NALPHA,NBETA, 2 NCLOSE,NOPEN,NDUMY,FRACT COMMON /CHANEL/ IFILES(30) EQUIVALENCE (IW,IFILES(6)) EQUIVALENCE (ADMAT,COBAS),(BBMAT,XSP) ! FDIAG=1.05D0*SQRT(NPPA+0.) AREA=0.0D0 ! DS=SQRT(4./NSPA) C2DS=COS(2.0D0*DS) NSS1=0 DO 1000 I=1,NUMAT --- 14,37 ---- DIMENSION XX(3),XA(3),COBAS(3,NPPA,NUMATM) DIMENSION XSP(4,MAXNSS),NSET(MAXNSS,MAXNSS) C Added to satisfy the LAPACK call to DGETRI. SJC 1/10/93 ! DIMENSION IPIV(MAXNSS) ! DIMENSION DIRTM(3,NPPA) LOGICAL DIN(NPPA) COMMON / SOLVI / NSPA,NSS,IATSP(MAXNSS),NAR(MAXNSS),NN(2,NUMATM) COMMON / SOLVR / DIPL,FEPSI,RDS,DISEX2,TM(3,3,NUMATM), & AAMAT(MAXNSS,MAXNSS),ADMAT(MAXNSS,MAXNSS), & CCMAT(MAXORB,MAXORB), BBMAT(MAXORB,MAXNSS), & COSURF(3,MAXNSS), SRAD(NUMATM) ! COMMON /DIRVEC/ DIRVEC(3,NPPA), NNX(3,NUMATM) COMMON /MOLKST/ NUMAT,NAT(NUMATM),NFIRST(NUMATM),NMIDLE(NUMATM), 1 NLAST(NUMATM), NORBS, NELECS,NALPHA,NBETA, 2 NCLOSE,NOPEN,NDUMY,FRACT COMMON /CHANEL/ IFILES(30) EQUIVALENCE (IW,IFILES(6)) EQUIVALENCE (ADMAT,COBAS),(BBMAT,XSP) ! FDIAG=1.05D0*SQRT(NPPA+0.D0) AREA=0.0D0 ! DS=SQRT(4.D0/NSPA) C2DS=COS(2.0D0*DS) NSS1=0 DO 1000 I=1,NUMAT *************** *** 121,127 **** 2020 CONTINUE DO 2040 K = 1, NUMAT IF (K . EQ. I) GO TO 2040 ! DIST=0. DO 2030 IX=1,3 DIST = DIST + (XX(IX) - COORD(IX,K))**2 2030 CONTINUE --- 122,128 ---- 2020 CONTINUE DO 2040 K = 1, NUMAT IF (K . EQ. I) GO TO 2040 ! DIST=0.D0 DO 2030 IX=1,3 DIST = DIST + (XX(IX) - COORD(IX,K))**2 2030 CONTINUE *************** *** 150,156 **** 345 XSP(IX,IPM)=XSP(IX,IPM)+DIRTM(IX,J) 350 CONTINUE DO 400 IPS=NSS0,NSS1 ! DIST=0. IF (NAR(IPS) .EQ. 0) THEN GO TO 400 END IF --- 151,157 ---- 345 XSP(IX,IPM)=XSP(IX,IPM)+DIRTM(IX,J) 350 CONTINUE DO 400 IPS=NSS0,NSS1 ! DIST=0.D0 IF (NAR(IPS) .EQ. 0) THEN GO TO 400 END IF *************** *** 176,188 **** AA=0.D0 DO 140 K=1,NARI J1=NSET(IPS,K) ! AA=AA+.5*FDIAG X1=DIRVEC(1,J1) X2=DIRVEC(2,J1) X3=DIRVEC(3,J1) DO 140 L=1,K-1 J2=NSET(IPS,L) ! AA=AA+1./SQRT((X1-DIRVEC(1,J2))**2+ & (X2-DIRVEC(2,J2))**2+(X3-DIRVEC(3,J2))**2) 140 CONTINUE AA=2*AA/RI --- 177,189 ---- AA=0.D0 DO 140 K=1,NARI J1=NSET(IPS,K) ! AA=AA+.5D0*FDIAG X1=DIRVEC(1,J1) X2=DIRVEC(2,J1) X3=DIRVEC(3,J1) DO 140 L=1,K-1 J2=NSET(IPS,L) ! AA=AA+1.D0/SQRT((X1-DIRVEC(1,J2))**2+ & (X2-DIRVEC(2,J2))**2+(X3-DIRVEC(3,J2))**2) 140 CONTINUE AA=2*AA/RI *************** *** 195,201 **** 141 XA(IX)=XSP(IX,IPS) DO 169 JPS=1,IPS-1 NARJ=NAR(JPS) ! DIST=0. DO 143 IX=1,3 143 DIST=DIST+(XSP(IX,JPS)-XA(IX))**2 IF (DIST .LT. DISEX2) THEN --- 196,202 ---- 141 XA(IX)=XSP(IX,IPS) DO 169 JPS=1,IPS-1 NARJ=NAR(JPS) ! DIST=0.D0 DO 143 IX=1,3 143 DIST=DIST+(XSP(IX,JPS)-XA(IX))**2 IF (DIST .LT. DISEX2) THEN diff -cdN ../src.old//writmo.f ./writmo.f *** ../src.old//writmo.f Tue Apr 20 03:38:20 1993 --- ./writmo.f Thu Jan 26 15:22:15 1995 *************** *** 3,11 **** INCLUDE 'SIZES' CHARACTER KEYWRD*241 DOUBLE PRECISION MECI COMMON /KEYWRD/ KEYWRD COMMON /ELEMTS/ ELEMNT(107) ! COMMON /GEOM / GEO(3,NUMATM) COMMON /GEOKST/ NATOMS,LABELS(NUMATM), 1 NA(NUMATM),NB(NUMATM),NC(NUMATM) COMMON /HMATRX/ H(MPACK) --- 3,12 ---- INCLUDE 'SIZES' CHARACTER KEYWRD*241 DOUBLE PRECISION MECI + COMPLEX SEC, VEC COMMON /KEYWRD/ KEYWRD COMMON /ELEMTS/ ELEMNT(107) ! COMMON /GEOM / GEO(3,NUMATM), XCOORD(3,NUMATM) COMMON /GEOKST/ NATOMS,LABELS(NUMATM), 1 NA(NUMATM),NB(NUMATM),NC(NUMATM) COMMON /HMATRX/ H(MPACK) *************** *** 24,30 **** COMMON /NUMSCF/ NSCF COMMON /WMATRX/ WJ(N2ELEC), WK(N2ELEC) COMMON /ATHEAT/ ATHEAT ! PARAMETER (MXDIM=MAXORB+NUMATM) COMMON /SYMRES/ TRANS,RTR,SIG,NAME,NAMO(MXDIM),INDX(MXDIM),ISTA(2) COMMON /CORE / CORE(107) COMMON /LAST / LAST --- 25,31 ---- COMMON /NUMSCF/ NSCF COMMON /WMATRX/ WJ(N2ELEC), WK(N2ELEC) COMMON /ATHEAT/ ATHEAT ! PARAMETER (MXDIM=MAXPAR+NUMATM) COMMON /SYMRES/ TRANS,RTR,SIG,NAME,NAMO(MXDIM),INDX(MXDIM),ISTA(2) COMMON /CORE / CORE(107) COMMON /LAST / LAST *************** *** 54,63 **** --- 55,66 ---- DIMENSION Q(MAXORB), Q2(MAXORB), COORD(3,NUMATM) 1,IEL1(107), NELEMT(107), IEL2(107) DIMENSION W(N2ELEC), DUMY(3) + DIMENSION GCOORD(1) LOGICAL UHF, CI, SINGLT, TRIPLT, EXCITD, PRTGRA, STILL CHARACTER TYPE(3)*11, IDATE*24, CALCN(2)*5, GTYPE*13, GRTYPE*14, 1 FLEPO(16)*58, ITER(2)*58, NUMBRS(11)*1, GETNAM*80 CHARACTER*2 ELEMNT, IELEMT(20), CALTYP*7, NAMFIL*80, NAME*4 + CHARACTER NAMO*4, ISTA*4 SAVE ICALCN, NUMBRS, CALCN, TYPE, FLEPO, ITER EQUIVALENCE (W,WJ) DOUBLE PRECISION WJ, WK *************** *** 155,160 **** --- 158,164 ---- C COSMO change IF (ISEPS) THEN CALL DIELEN(EDIE) + IW = 6 WRITE(IW,'( 10X,''DIELECTRIC ENERGY ='',F17.5,'' EV'' 1 )')EDIE ENDIF *************** *** 202,208 **** 1 ,'' DEGREES'')')XREACT*DEGREE ENDIF WRITE(6,'( 10X,''REACTION GRADIENT ='',F17.5,A14 ! 1 )')GCOORD,GRTYPE ENDIF IF(NALPHA.GT.0)THEN EIONIS=-MAX(EIGS(NALPHA), EIGB(NBETA)) --- 206,212 ---- 1 ,'' DEGREES'')')XREACT*DEGREE ENDIF WRITE(6,'( 10X,''REACTION GRADIENT ='',F17.5,A14 ! 1 )')GCOORD(1),GRTYPE ENDIF IF(NALPHA.GT.0)THEN EIONIS=-MAX(EIGS(NALPHA), EIGB(NBETA)) *************** *** 237,243 **** 1WRITE(6,'( 10X,''MOLECULAR WEIGHT ='',F11.3)')SUMW IF(LATOM.EQ.0) WRITE(6,'(/)') WRITE(6,'(10X,''SCF CALCULATIONS = '',I14 )') NSCF ! TIM=SECOND(1)-TIME0 I=TIM*0.000001D0 TIM=TIM-I*1000000 CALL TIMOUT(6,TIM) --- 241,247 ---- 1WRITE(6,'( 10X,''MOLECULAR WEIGHT ='',F11.3)')SUMW IF(LATOM.EQ.0) WRITE(6,'(/)') WRITE(6,'(10X,''SCF CALCULATIONS = '',I14 )') NSCF ! TIM=SECOND()-TIME0 I=TIM*0.000001D0 TIM=TIM-I*1000000 CALL TIMOUT(6,TIM) *************** *** 591,597 **** 1 ,'' DEGREES'')')XREACT*DEGREE ENDIF WRITE(IWRITE,'( 10X,''REACTION GRADIENT ='',F17.6,A14 ! 1 )')GCOORD,GRTYPE ENDIF WRITE(IWRITE,'( 10X,''DIPOLE ='' 1,F16.5, '' DEBYE'')')DIP --- 595,601 ---- 1 ,'' DEGREES'')')XREACT*DEGREE ENDIF WRITE(IWRITE,'( 10X,''REACTION GRADIENT ='',F17.6,A14 ! 1 )')GCOORD(1),GRTYPE ENDIF WRITE(IWRITE,'( 10X,''DIPOLE ='' 1,F16.5, '' DEBYE'')')DIP *************** *** 615,621 **** WRITE(IWRITE,'( 10X,''MOLECULAR WEIGHT ='',F14.3)')SUMW WRITE(IWRITE,'( 10X,''SCF CALCULATIONS ='' 1,I10)') NSCF ! TIM=SECOND(1)-TIME0 CALL TIMOUT(IWRITE,TIM) WRITE(IWRITE,'(//10X,''FINAL GEOMETRY OBTAINED'',36X,''CHARGE'')') CALL GEOUT(IWRITE) --- 619,625 ---- WRITE(IWRITE,'( 10X,''MOLECULAR WEIGHT ='',F14.3)')SUMW WRITE(IWRITE,'( 10X,''SCF CALCULATIONS ='' 1,I10)') NSCF ! TIM=SECOND()-TIME0 CALL TIMOUT(IWRITE,TIM) WRITE(IWRITE,'(//10X,''FINAL GEOMETRY OBTAINED'',36X,''CHARGE'')') CALL GEOUT(IWRITE)