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C. Programas 113if (iop.ge.1) thenwrite(93,*) ’Cartesian Gradient’write(93,50) (grad(i),i=1,3*iat)endifif(iop.eq.1) write(93,*)if (iop.eq.2) thenwrite(93,*) ’Cartesian Force Constants’write(93,50) ((gh(i,j),j=1,i),i=1,3*iat)endifif(iop.eq.2) write(93,*)999 close(93)10 format(’Charge’,37x,’I’,15x,I2)20 format(’Multiplicity’,31x,’I’,15x,I2)30 format(’Total Energy’,31x,’R’,1x,d26.15)50 format(5(1x,1pe15.8))returnendC.2.CONFORATEprogram CONFORATEC..........................................................................C ***************** |C * CONFORATE 0.0 * |C ***************** |C (August 2007) |C by |C Ruben Meana-Paneda, Nicolas Ramos-Berdullas |C Antonio Fernandez-Ramos |C Departmento de Quimica Fisica |C Universidade de Santiago de Compostela (USC) |C Santiago de Compostela |C Spain |C..........................................................................|implicit double precision (a-h,o-z)include ’data.h’CC COMMON BLOCK:Ccommon /tempt/ temp(ntemps),ntempcommon /iops/ iop1,iop2,iop3,iop4,iop5,iop6,iop7common /nr/ n_ra,nat_ra,n_rb,nat_rb,n_ts,nat_tscommon /energy/ enra(nconfs),enrb(nconfs),ents(nconfs)common /mass/ amasa(nconfs,natoms),amasb(nconfs,natoms)& ,amasts(nconfs,natoms)common /coord/ coorda(nconfs,natoms,3),coordb(nconfs,natoms,3)& ,cordts(nconfs,natoms,3)common /com/ xcma(nconfs),ycma(nconfs),zcma(nconfs),& xcmb(nconfs),ycmb(nconfs),zcmb(nconfs),& xcmts(nconfs),ycmts(nconfs),zcmts(nconfs)common /mi/ dmira(nconfs,3),dmirb(nconfs,3),dmirts(nconfs,3)common /linang/ lina(nconfs),linb(nconfs),lints(nconfs)common /numofsymm/ ansyma(nconfs),ansymb(nconfs),ansymts(nconfs)common /frequencies/ wa(nconfs,nfreqs),wb(nconfs,nfreqs)