implicit real*8(a-h,o-z)
integer,parameter::natom=3
character fn*50,fn2*50,fre*80,ft*50,fn0*50,ft2*50,fr2*200,frt*200,filename*50
logical Lex
real*8 Q(3,natom)
character*260 fin(500),fw,symbol(natom)
open(28,file='bat',status='unknown')
open(2,file='model-input',status='old')
n=0
do i=1,500
read(2,'(A)',end=100)fin(i)
n=n+1
enddo
100 close(2)
print*,'input the name of geometry file:'
read*,filename
inquire(file=filename,exist=Lex)
if (.not. Lex) then
stop 'File not found! Please try again.'
end if
open(29,file=filename,status='old')
ifile=0
200 read(29,*,end=20)
read(29,*)r1,t1,p1
do i=1,natom
read(29,*)symbol(i),q(:,i)
enddo
ifile=ifile+1
write(ft,'(f8.2,A,f8.2A,f8.2)')r1,'-',t1,'-',p1
write(ft2,'(f8.2,A,f8.2)')1.00,'-',t2
! endif
fn='';fn2='';ik=0;ik2=0;fn0=''
do i=1,50
if(ft(i:i).ne.'')then
ik=ik+1
fn(ik:ik)=ft(i:i)
fn2(ik:ik)=ft(i:i)
endif
if(ft2(i:i).ne.'')then
ik2=ik2+1
fn0(ik2:ik2)=ft2(i:i)
endif
fn(ik+1:ik+4)='.in'
fn2(ik+1:ik+4)='.wfu'
fn0(ik2+1:ik2+4)='.wfu'
enddo
!
! write(28,'(A,3A)')'cp ',fn0,'/tmp/tengchunlei/',fn2
write(28,'(A,3A)')'cp 1.41-1.42-121.00.wfu ','/tmp/tengchunlei/',fn2
write(28,'(A,A)')'/home/tengchunlei/molpro2019.2/bin/molpro --no-xml-output -n 8 -W /tmp/tengchunlei ',fn
write(28,'(A,2A)')'cp /tmp/tengchunlei/',fn2,' .'
write(28,'(A,A)')'rm /tmp/tengchunlei/*'
! fn0=fn2
open(1,file=fn,status='unknown')
do i=1,n
if(i.eq.4)then
write(1,'(2A)')'file,2,',fn2
elseif(i.ge.9.and.i.le.8+natom)then
write(1,'(A3,3X,3f15.8)')symbol(i-8),Q(:,i-8)
else
fw=fin(i)
nx=len_trim(fw)
write(1,'(A)')fw(1:nx)
endif
enddo
close(1)
goto 200
20 close(29)
print*,'number of input files generated:',ifile
end