#! /usr/bin/python

import os
import sys
import re

cenpat = re.compile(" CENTER +[\d\.-]+ +[\d\.-]+ +[\d\.-]+ +([\d\.-]+)")
radpat = re.compile("  1  CENTER +[\d\.-]+ +([\d\.-]+)")
engpat = re.compile(" FINAL U-B3LYP ENERGY IS +([\d\.-]+)")


Hartree = 4.3597482 # attoJoules
Bohr = 0.5291772083 # Angstroms

def findnext(f,pat):
    while 1:
        card = f.readline()
        if not card: return None
        m = pat.match(card)
        if m: return m.group(1)

def ending(nam,suf):
    if suf==nam[-len(suf):]: return nam
    else: return nam+suf

def xeread(name):
    f=open(ending(name,'.log'),"r")
    x = float(findnext(f, cenpat))
    r = float(findnext(f, radpat))
    e = float(findnext(f, engpat))

    f.close()
    return x*Bohr, e*Hartree, r # already in Angstroms
 

namelist = sys.argv[1:]
for name in namelist:
    x, e, r = xeread(name)
    if e!=0.0:
        print x, e, r
        if x != 0.0:
            print -x, e, r