i=0
    file1 = open("res81.dat"%j, "a")
    data1 = open("all81.dat"%j, "r")
    data2 = open("qm81.dat"%j, "r")
    print >> file1, "frame\tALL\t\tQM\t\tD(Kcal/mol)\tEel(Hartrees)\t\tV(a.u.)"

    while i<2000:
        listALL=data1.readline()
        listQM=data2.readline()
        dataALL=listALL.split()
        dataQM=listQM.split()
        frame=dataALL[0]
        ALL=dataALL[1]
        QM=dataQM[1]
        SUB=float(ALL)-float(QM)
        format(SUB, '.4f')
        GAUSS=SUB/627.503
        POT=GAUSS/(-0.0014)
        print >>file1, frame,"\t",ALL,"\t",QM,"\t%.4f"%(SUB),"\t",GAUSS,"\t",POT