call etotal(energia(0))
etot=energia(0)
call enerprint(energia(0))
- call flush(iout)
c write (iout,*) "enter cartgrad"
- call flush(iout)
+c call flush(iout)
call cartgrad
c write (iout,*) "exit cartgrad"
- call flush(iout)
+c call flush(iout)
icall =1
write (iout,'(//27(1h*)," Checking energy gradient ",27(1h*))')
write (iout,'(//4x,3a12,3x,3a12)')"gcart_x","gcart_y","gcart_z",