call rms_nac_nnc(rms,frac,frac_nn,co,.false.)
write (line1,'(i10,f15.2,3f12.3,f7.2,2f6.3,4f12.3,i5,$)')
& itime,totT,EK,potE+potEcomp(27),totE+potEcomp(27),
call rms_nac_nnc(rms,frac,frac_nn,co,.false.)
write (line1,'(i10,f15.2,3f12.3,f7.2,2f6.3,4f12.3,i5,$)')
& itime,totT,EK,potE+potEcomp(27),totE+potEcomp(27),