icall =1
write (iout,'(//27(1h*)," Checking energy gradient ",27(1h*))')
write (iout,'(//4x,3a12,3x,3a12)')"gcart_x","gcart_y","gcart_z",
icall =1
write (iout,'(//27(1h*)," Checking energy gradient ",27(1h*))')
write (iout,'(//4x,3a12,3x,3a12)')"gcart_x","gcart_y","gcart_z",