# serial: kkrjm_v2.2-23-g4a095c6_openmp-mac_20180105092029
 atom:            1
 CALCTMAT: IE=           1  ATOM:           1
 energy:           1  (-0.673499000000000,7.959110633897150E-003)
 CALCTMAT: IE=           2  ATOM:           1
 energy:           2  (-0.660547733333333,7.959110633897150E-003)
 CALCTMAT: IE=           3  ATOM:           1
 energy:           3  (-0.647596466666667,7.959110633897150E-003)
 CALCTMAT: IE=           4  ATOM:           1
 energy:           4  (-0.634645200000000,7.959110633897150E-003)
 CALCTMAT: IE=           5  ATOM:           1
 energy:           5  (-0.621693933333333,7.959110633897150E-003)
 CALCTMAT: IE=           6  ATOM:           1
 energy:           6  (-0.608742666666667,7.959110633897150E-003)
 CALCTMAT: IE=           7  ATOM:           1
 energy:           7  (-0.595791400000000,7.959110633897150E-003)
 CALCTMAT: IE=           8  ATOM:           1
 energy:           8  (-0.582840133333333,7.959110633897150E-003)
 CALCTMAT: IE=           9  ATOM:           1
 energy:           9  (-0.569888866666667,7.959110633897150E-003)
 CALCTMAT: IE=          10  ATOM:           1
 energy:          10  (-0.556937600000000,7.959110633897150E-003)
 CALCTMAT: IE=          11  ATOM:           1
 energy:          11  (-0.543986333333333,7.959110633897150E-003)
 CALCTMAT: IE=          12  ATOM:           1
 energy:          12  (-0.531035066666667,7.959110633897150E-003)
 CALCTMAT: IE=          13  ATOM:           1
 energy:          13  (-0.518083800000000,7.959110633897150E-003)
 CALCTMAT: IE=          14  ATOM:           1
 energy:          14  (-0.505132533333333,7.959110633897150E-003)
 CALCTMAT: IE=          15  ATOM:           1
 energy:          15  (-0.492181266666667,7.959110633897150E-003)
 CALCTMAT: IE=          16  ATOM:           1
 energy:          16  (-0.479230000000000,7.959110633897150E-003)
 CALCTMAT: IE=          17  ATOM:           1
 energy:          17  (-0.466278733333333,7.959110633897150E-003)
 CALCTMAT: IE=          18  ATOM:           1
 energy:          18  (-0.453327466666667,7.959110633897150E-003)
 CALCTMAT: IE=          19  ATOM:           1
 energy:          19  (-0.440376200000000,7.959110633897150E-003)
 CALCTMAT: IE=          20  ATOM:           1
 energy:          20  (-0.427424933333333,7.959110633897150E-003)
 CALCTMAT: IE=          21  ATOM:           1
 energy:          21  (-0.414473666666667,7.959110633897150E-003)
 CALCTMAT: IE=          22  ATOM:           1
 energy:          22  (-0.401522400000000,7.959110633897150E-003)
 CALCTMAT: IE=          23  ATOM:           1
 energy:          23  (-0.388571133333333,7.959110633897150E-003)
 CALCTMAT: IE=          24  ATOM:           1
 energy:          24  (-0.375619866666667,7.959110633897150E-003)
 CALCTMAT: IE=          25  ATOM:           1
 energy:          25  (-0.362668600000000,7.959110633897150E-003)
 CALCTMAT: IE=          26  ATOM:           1
 energy:          26  (-0.349717333333333,7.959110633897150E-003)
 CALCTMAT: IE=          27  ATOM:           1
 energy:          27  (-0.336766066666667,7.959110633897150E-003)
 CALCTMAT: IE=          28  ATOM:           1
 energy:          28  (-0.323814800000000,7.959110633897150E-003)
 CALCTMAT: IE=          29  ATOM:           1
 energy:          29  (-0.310863533333333,7.959110633897150E-003)
 CALCTMAT: IE=          30  ATOM:           1
 energy:          30  (-0.297912266666667,7.959110633897150E-003)
 CALCTMAT: IE=          31  ATOM:           1
 energy:          31  (-0.284961000000000,7.959110633897150E-003)
 CALCTMAT: IE=          32  ATOM:           1
 energy:          32  (-0.272009733333333,7.959110633897150E-003)
 CALCTMAT: IE=          33  ATOM:           1
 energy:          33  (-0.259058466666667,7.959110633897150E-003)
 CALCTMAT: IE=          34  ATOM:           1
 energy:          34  (-0.246107200000000,7.959110633897150E-003)
 CALCTMAT: IE=          35  ATOM:           1
 energy:          35  (-0.233155933333333,7.959110633897150E-003)
 CALCTMAT: IE=          36  ATOM:           1
 energy:          36  (-0.220204666666667,7.959110633897150E-003)
 CALCTMAT: IE=          37  ATOM:           1
 energy:          37  (-0.207253400000000,7.959110633897150E-003)
 CALCTMAT: IE=          38  ATOM:           1
 energy:          38  (-0.194302133333333,7.959110633897150E-003)
 CALCTMAT: IE=          39  ATOM:           1
 energy:          39  (-0.181350866666667,7.959110633897150E-003)
 CALCTMAT: IE=          40  ATOM:           1
 energy:          40  (-0.168399600000000,7.959110633897150E-003)
 CALCTMAT: IE=          41  ATOM:           1
 energy:          41  (-0.155448333333333,7.959110633897150E-003)
 CALCTMAT: IE=          42  ATOM:           1
 energy:          42  (-0.142497066666667,7.959110633897150E-003)
 CALCTMAT: IE=          43  ATOM:           1
 energy:          43  (-0.129545800000000,7.959110633897150E-003)
 CALCTMAT: IE=          44  ATOM:           1
 energy:          44  (-0.116594533333333,7.959110633897150E-003)
 CALCTMAT: IE=          45  ATOM:           1
 energy:          45  (-0.103643266666667,7.959110633897150E-003)
 CALCTMAT: IE=          46  ATOM:           1
 energy:          46  (-9.069199999999999E-002,7.959110633897150E-003)
 CALCTMAT: IE=          47  ATOM:           1
 energy:          47  (-7.774073333333331E-002,7.959110633897150E-003)
 CALCTMAT: IE=          48  ATOM:           1
 energy:          48  (-6.478946666666663E-002,7.959110633897150E-003)
 CALCTMAT: IE=          49  ATOM:           1
 energy:          49  (-5.183820000000006E-002,7.959110633897150E-003)
 CALCTMAT: IE=          50  ATOM:           1
 energy:          50  (-3.888693333333337E-002,7.959110633897150E-003)
 CALCTMAT: IE=          51  ATOM:           1
 energy:          51  (-2.593566666666669E-002,7.959110633897150E-003)
 CALCTMAT: IE=          52  ATOM:           1
 energy:          52  (-1.298440000000001E-002,7.959110633897150E-003)
 CALCTMAT: IE=          53  ATOM:           1
 energy:          53  (-3.313333333332391E-005,7.959110633897150E-003)
 CALCTMAT: IE=          54  ATOM:           1
 energy:          54  (1.291813333333336E-002,7.959110633897150E-003)
 CALCTMAT: IE=          55  ATOM:           1
 energy:          55  (2.586940000000004E-002,7.959110633897150E-003)
 CALCTMAT: IE=          56  ATOM:           1
 energy:          56  (3.882066666666661E-002,7.959110633897150E-003)
 CALCTMAT: IE=          57  ATOM:           1
 energy:          57  (5.177193333333330E-002,7.959110633897150E-003)
 CALCTMAT: IE=          58  ATOM:           1
 energy:          58  (6.472319999999998E-002,7.959110633897150E-003)
 CALCTMAT: IE=          59  ATOM:           1
 energy:          59  (7.767446666666666E-002,7.959110633897150E-003)
 CALCTMAT: IE=          60  ATOM:           1
 energy:          60  (9.062573333333335E-002,7.959110633897150E-003)
 CALCTMAT: IE=          61  ATOM:           1
 energy:          61  (0.103577000000000,7.959110633897150E-003)
 atom:            1
 CALCTMAT: IE=           1  ATOM:           1
 energy:           1  (-0.673499000000000,7.959110633897150E-003)
 CALCTMAT: IE=           2  ATOM:           1
 energy:           2  (-0.660547733333333,7.959110633897150E-003)
 CALCTMAT: IE=           3  ATOM:           1
 energy:           3  (-0.647596466666667,7.959110633897150E-003)
 CALCTMAT: IE=           4  ATOM:           1
 energy:           4  (-0.634645200000000,7.959110633897150E-003)
 CALCTMAT: IE=           5  ATOM:           1
 energy:           5  (-0.621693933333333,7.959110633897150E-003)
 CALCTMAT: IE=           6  ATOM:           1
 energy:           6  (-0.608742666666667,7.959110633897150E-003)
 CALCTMAT: IE=           7  ATOM:           1
 energy:           7  (-0.595791400000000,7.959110633897150E-003)
 CALCTMAT: IE=           8  ATOM:           1
 energy:           8  (-0.582840133333333,7.959110633897150E-003)
 CALCTMAT: IE=           9  ATOM:           1
 energy:           9  (-0.569888866666667,7.959110633897150E-003)
 CALCTMAT: IE=          10  ATOM:           1
 energy:          10  (-0.556937600000000,7.959110633897150E-003)
 CALCTMAT: IE=          11  ATOM:           1
 energy:          11  (-0.543986333333333,7.959110633897150E-003)
 CALCTMAT: IE=          12  ATOM:           1
 energy:          12  (-0.531035066666667,7.959110633897150E-003)
 CALCTMAT: IE=          13  ATOM:           1
 energy:          13  (-0.518083800000000,7.959110633897150E-003)
 CALCTMAT: IE=          14  ATOM:           1
 energy:          14  (-0.505132533333333,7.959110633897150E-003)
 CALCTMAT: IE=          15  ATOM:           1
 energy:          15  (-0.492181266666667,7.959110633897150E-003)
 CALCTMAT: IE=          16  ATOM:           1
 energy:          16  (-0.479230000000000,7.959110633897150E-003)
 CALCTMAT: IE=          17  ATOM:           1
 energy:          17  (-0.466278733333333,7.959110633897150E-003)
 CALCTMAT: IE=          18  ATOM:           1
 energy:          18  (-0.453327466666667,7.959110633897150E-003)
 CALCTMAT: IE=          19  ATOM:           1
 energy:          19  (-0.440376200000000,7.959110633897150E-003)
 CALCTMAT: IE=          20  ATOM:           1
 energy:          20  (-0.427424933333333,7.959110633897150E-003)
 CALCTMAT: IE=          21  ATOM:           1
 energy:          21  (-0.414473666666667,7.959110633897150E-003)
 CALCTMAT: IE=          22  ATOM:           1
 energy:          22  (-0.401522400000000,7.959110633897150E-003)
 CALCTMAT: IE=          23  ATOM:           1
 energy:          23  (-0.388571133333333,7.959110633897150E-003)
 CALCTMAT: IE=          24  ATOM:           1
 energy:          24  (-0.375619866666667,7.959110633897150E-003)
 CALCTMAT: IE=          25  ATOM:           1
 energy:          25  (-0.362668600000000,7.959110633897150E-003)
 CALCTMAT: IE=          26  ATOM:           1
 energy:          26  (-0.349717333333333,7.959110633897150E-003)
 CALCTMAT: IE=          27  ATOM:           1
 energy:          27  (-0.336766066666667,7.959110633897150E-003)
 CALCTMAT: IE=          28  ATOM:           1
 energy:          28  (-0.323814800000000,7.959110633897150E-003)
 CALCTMAT: IE=          29  ATOM:           1
 energy:          29  (-0.310863533333333,7.959110633897150E-003)
 CALCTMAT: IE=          30  ATOM:           1
 energy:          30  (-0.297912266666667,7.959110633897150E-003)
 CALCTMAT: IE=          31  ATOM:           1
 energy:          31  (-0.284961000000000,7.959110633897150E-003)
 CALCTMAT: IE=          32  ATOM:           1
 energy:          32  (-0.272009733333333,7.959110633897150E-003)
 CALCTMAT: IE=          33  ATOM:           1
 energy:          33  (-0.259058466666667,7.959110633897150E-003)
 CALCTMAT: IE=          34  ATOM:           1
 energy:          34  (-0.246107200000000,7.959110633897150E-003)
 CALCTMAT: IE=          35  ATOM:           1
 energy:          35  (-0.233155933333333,7.959110633897150E-003)
 CALCTMAT: IE=          36  ATOM:           1
 energy:          36  (-0.220204666666667,7.959110633897150E-003)
 CALCTMAT: IE=          37  ATOM:           1
 energy:          37  (-0.207253400000000,7.959110633897150E-003)
 CALCTMAT: IE=          38  ATOM:           1
 energy:          38  (-0.194302133333333,7.959110633897150E-003)
 CALCTMAT: IE=          39  ATOM:           1
 energy:          39  (-0.181350866666667,7.959110633897150E-003)
 CALCTMAT: IE=          40  ATOM:           1
 energy:          40  (-0.168399600000000,7.959110633897150E-003)
 CALCTMAT: IE=          41  ATOM:           1
 energy:          41  (-0.155448333333333,7.959110633897150E-003)
 CALCTMAT: IE=          42  ATOM:           1
 energy:          42  (-0.142497066666667,7.959110633897150E-003)
 CALCTMAT: IE=          43  ATOM:           1
 energy:          43  (-0.129545800000000,7.959110633897150E-003)
 CALCTMAT: IE=          44  ATOM:           1
 energy:          44  (-0.116594533333333,7.959110633897150E-003)
 CALCTMAT: IE=          45  ATOM:           1
 energy:          45  (-0.103643266666667,7.959110633897150E-003)
 CALCTMAT: IE=          46  ATOM:           1
 energy:          46  (-9.069199999999999E-002,7.959110633897150E-003)
 CALCTMAT: IE=          47  ATOM:           1
 energy:          47  (-7.774073333333331E-002,7.959110633897150E-003)
 CALCTMAT: IE=          48  ATOM:           1
 energy:          48  (-6.478946666666663E-002,7.959110633897150E-003)
 CALCTMAT: IE=          49  ATOM:           1
 energy:          49  (-5.183820000000006E-002,7.959110633897150E-003)
 CALCTMAT: IE=          50  ATOM:           1
 energy:          50  (-3.888693333333337E-002,7.959110633897150E-003)
 CALCTMAT: IE=          51  ATOM:           1
 energy:          51  (-2.593566666666669E-002,7.959110633897150E-003)
 CALCTMAT: IE=          52  ATOM:           1
 energy:          52  (-1.298440000000001E-002,7.959110633897150E-003)
 CALCTMAT: IE=          53  ATOM:           1
 energy:          53  (-3.313333333332391E-005,7.959110633897150E-003)
 CALCTMAT: IE=          54  ATOM:           1
 energy:          54  (1.291813333333336E-002,7.959110633897150E-003)
 CALCTMAT: IE=          55  ATOM:           1
 energy:          55  (2.586940000000004E-002,7.959110633897150E-003)
 CALCTMAT: IE=          56  ATOM:           1
 energy:          56  (3.882066666666661E-002,7.959110633897150E-003)
 CALCTMAT: IE=          57  ATOM:           1
 energy:          57  (5.177193333333330E-002,7.959110633897150E-003)
 CALCTMAT: IE=          58  ATOM:           1
 energy:          58  (6.472319999999998E-002,7.959110633897150E-003)
 CALCTMAT: IE=          59  ATOM:           1
 energy:          59  (7.767446666666666E-002,7.959110633897150E-003)
 CALCTMAT: IE=          60  ATOM:           1
 energy:          60  (9.062573333333335E-002,7.959110633897150E-003)
 CALCTMAT: IE=          61  ATOM:           1
 energy:          61  (0.103577000000000,7.959110633897150E-003)
 atom:            2
 CALCTMAT: IE=           1  ATOM:           2
 energy:           1  (-0.673499000000000,7.959110633897150E-003)
 CALCTMAT: IE=           2  ATOM:           2
 energy:           2  (-0.660547733333333,7.959110633897150E-003)
 CALCTMAT: IE=           3  ATOM:           2
 energy:           3  (-0.647596466666667,7.959110633897150E-003)
 CALCTMAT: IE=           4  ATOM:           2
 energy:           4  (-0.634645200000000,7.959110633897150E-003)
 CALCTMAT: IE=           5  ATOM:           2
 energy:           5  (-0.621693933333333,7.959110633897150E-003)
 CALCTMAT: IE=           6  ATOM:           2
 energy:           6  (-0.608742666666667,7.959110633897150E-003)
 CALCTMAT: IE=           7  ATOM:           2
 energy:           7  (-0.595791400000000,7.959110633897150E-003)
 CALCTMAT: IE=           8  ATOM:           2
 energy:           8  (-0.582840133333333,7.959110633897150E-003)
 CALCTMAT: IE=           9  ATOM:           2
 energy:           9  (-0.569888866666667,7.959110633897150E-003)
 CALCTMAT: IE=          10  ATOM:           2
 energy:          10  (-0.556937600000000,7.959110633897150E-003)
 CALCTMAT: IE=          11  ATOM:           2
 energy:          11  (-0.543986333333333,7.959110633897150E-003)
 CALCTMAT: IE=          12  ATOM:           2
 energy:          12  (-0.531035066666667,7.959110633897150E-003)
 CALCTMAT: IE=          13  ATOM:           2
 energy:          13  (-0.518083800000000,7.959110633897150E-003)
 CALCTMAT: IE=          14  ATOM:           2
 energy:          14  (-0.505132533333333,7.959110633897150E-003)
 CALCTMAT: IE=          15  ATOM:           2
 energy:          15  (-0.492181266666667,7.959110633897150E-003)
 CALCTMAT: IE=          16  ATOM:           2
 energy:          16  (-0.479230000000000,7.959110633897150E-003)
 CALCTMAT: IE=          17  ATOM:           2
 energy:          17  (-0.466278733333333,7.959110633897150E-003)
 CALCTMAT: IE=          18  ATOM:           2
 energy:          18  (-0.453327466666667,7.959110633897150E-003)
 CALCTMAT: IE=          19  ATOM:           2
 energy:          19  (-0.440376200000000,7.959110633897150E-003)
 CALCTMAT: IE=          20  ATOM:           2
 energy:          20  (-0.427424933333333,7.959110633897150E-003)
 CALCTMAT: IE=          21  ATOM:           2
 energy:          21  (-0.414473666666667,7.959110633897150E-003)
 CALCTMAT: IE=          22  ATOM:           2
 energy:          22  (-0.401522400000000,7.959110633897150E-003)
 CALCTMAT: IE=          23  ATOM:           2
 energy:          23  (-0.388571133333333,7.959110633897150E-003)
 CALCTMAT: IE=          24  ATOM:           2
 energy:          24  (-0.375619866666667,7.959110633897150E-003)
 CALCTMAT: IE=          25  ATOM:           2
 energy:          25  (-0.362668600000000,7.959110633897150E-003)
 CALCTMAT: IE=          26  ATOM:           2
 energy:          26  (-0.349717333333333,7.959110633897150E-003)
 CALCTMAT: IE=          27  ATOM:           2
 energy:          27  (-0.336766066666667,7.959110633897150E-003)
 CALCTMAT: IE=          28  ATOM:           2
 energy:          28  (-0.323814800000000,7.959110633897150E-003)
 CALCTMAT: IE=          29  ATOM:           2
 energy:          29  (-0.310863533333333,7.959110633897150E-003)
 CALCTMAT: IE=          30  ATOM:           2
 energy:          30  (-0.297912266666667,7.959110633897150E-003)
 CALCTMAT: IE=          31  ATOM:           2
 energy:          31  (-0.284961000000000,7.959110633897150E-003)
 CALCTMAT: IE=          32  ATOM:           2
 energy:          32  (-0.272009733333333,7.959110633897150E-003)
 CALCTMAT: IE=          33  ATOM:           2
 energy:          33  (-0.259058466666667,7.959110633897150E-003)
 CALCTMAT: IE=          34  ATOM:           2
 energy:          34  (-0.246107200000000,7.959110633897150E-003)
 CALCTMAT: IE=          35  ATOM:           2
 energy:          35  (-0.233155933333333,7.959110633897150E-003)
 CALCTMAT: IE=          36  ATOM:           2
 energy:          36  (-0.220204666666667,7.959110633897150E-003)
 CALCTMAT: IE=          37  ATOM:           2
 energy:          37  (-0.207253400000000,7.959110633897150E-003)
 CALCTMAT: IE=          38  ATOM:           2
 energy:          38  (-0.194302133333333,7.959110633897150E-003)
 CALCTMAT: IE=          39  ATOM:           2
 energy:          39  (-0.181350866666667,7.959110633897150E-003)
 CALCTMAT: IE=          40  ATOM:           2
 energy:          40  (-0.168399600000000,7.959110633897150E-003)
 CALCTMAT: IE=          41  ATOM:           2
 energy:          41  (-0.155448333333333,7.959110633897150E-003)
 CALCTMAT: IE=          42  ATOM:           2
 energy:          42  (-0.142497066666667,7.959110633897150E-003)
 CALCTMAT: IE=          43  ATOM:           2
 energy:          43  (-0.129545800000000,7.959110633897150E-003)
 CALCTMAT: IE=          44  ATOM:           2
 energy:          44  (-0.116594533333333,7.959110633897150E-003)
 CALCTMAT: IE=          45  ATOM:           2
 energy:          45  (-0.103643266666667,7.959110633897150E-003)
 CALCTMAT: IE=          46  ATOM:           2
 energy:          46  (-9.069199999999999E-002,7.959110633897150E-003)
 CALCTMAT: IE=          47  ATOM:           2
 energy:          47  (-7.774073333333331E-002,7.959110633897150E-003)
 CALCTMAT: IE=          48  ATOM:           2
 energy:          48  (-6.478946666666663E-002,7.959110633897150E-003)
 CALCTMAT: IE=          49  ATOM:           2
 energy:          49  (-5.183820000000006E-002,7.959110633897150E-003)
 CALCTMAT: IE=          50  ATOM:           2
 energy:          50  (-3.888693333333337E-002,7.959110633897150E-003)
 CALCTMAT: IE=          51  ATOM:           2
 energy:          51  (-2.593566666666669E-002,7.959110633897150E-003)
 CALCTMAT: IE=          52  ATOM:           2
 energy:          52  (-1.298440000000001E-002,7.959110633897150E-003)
 CALCTMAT: IE=          53  ATOM:           2
 energy:          53  (-3.313333333332391E-005,7.959110633897150E-003)
 CALCTMAT: IE=          54  ATOM:           2
 energy:          54  (1.291813333333336E-002,7.959110633897150E-003)
 CALCTMAT: IE=          55  ATOM:           2
 energy:          55  (2.586940000000004E-002,7.959110633897150E-003)
 CALCTMAT: IE=          56  ATOM:           2
 energy:          56  (3.882066666666661E-002,7.959110633897150E-003)
 CALCTMAT: IE=          57  ATOM:           2
 energy:          57  (5.177193333333330E-002,7.959110633897150E-003)
 CALCTMAT: IE=          58  ATOM:           2
 energy:          58  (6.472319999999998E-002,7.959110633897150E-003)
 CALCTMAT: IE=          59  ATOM:           2
 energy:          59  (7.767446666666666E-002,7.959110633897150E-003)
 CALCTMAT: IE=          60  ATOM:           2
 energy:          60  (9.062573333333335E-002,7.959110633897150E-003)
 CALCTMAT: IE=          61  ATOM:           2
 energy:          61  (0.103577000000000,7.959110633897150E-003)
 atom:            2
 CALCTMAT: IE=           1  ATOM:           2
 energy:           1  (-0.673499000000000,7.959110633897150E-003)
 CALCTMAT: IE=           2  ATOM:           2
 energy:           2  (-0.660547733333333,7.959110633897150E-003)
 CALCTMAT: IE=           3  ATOM:           2
 energy:           3  (-0.647596466666667,7.959110633897150E-003)
 CALCTMAT: IE=           4  ATOM:           2
 energy:           4  (-0.634645200000000,7.959110633897150E-003)
 CALCTMAT: IE=           5  ATOM:           2
 energy:           5  (-0.621693933333333,7.959110633897150E-003)
 CALCTMAT: IE=           6  ATOM:           2
 energy:           6  (-0.608742666666667,7.959110633897150E-003)
 CALCTMAT: IE=           7  ATOM:           2
 energy:           7  (-0.595791400000000,7.959110633897150E-003)
 CALCTMAT: IE=           8  ATOM:           2
 energy:           8  (-0.582840133333333,7.959110633897150E-003)
 CALCTMAT: IE=           9  ATOM:           2
 energy:           9  (-0.569888866666667,7.959110633897150E-003)
 CALCTMAT: IE=          10  ATOM:           2
 energy:          10  (-0.556937600000000,7.959110633897150E-003)
 CALCTMAT: IE=          11  ATOM:           2
 energy:          11  (-0.543986333333333,7.959110633897150E-003)
 CALCTMAT: IE=          12  ATOM:           2
 energy:          12  (-0.531035066666667,7.959110633897150E-003)
 CALCTMAT: IE=          13  ATOM:           2
 energy:          13  (-0.518083800000000,7.959110633897150E-003)
 CALCTMAT: IE=          14  ATOM:           2
 energy:          14  (-0.505132533333333,7.959110633897150E-003)
 CALCTMAT: IE=          15  ATOM:           2
 energy:          15  (-0.492181266666667,7.959110633897150E-003)
 CALCTMAT: IE=          16  ATOM:           2
 energy:          16  (-0.479230000000000,7.959110633897150E-003)
 CALCTMAT: IE=          17  ATOM:           2
 energy:          17  (-0.466278733333333,7.959110633897150E-003)
 CALCTMAT: IE=          18  ATOM:           2
 energy:          18  (-0.453327466666667,7.959110633897150E-003)
 CALCTMAT: IE=          19  ATOM:           2
 energy:          19  (-0.440376200000000,7.959110633897150E-003)
 CALCTMAT: IE=          20  ATOM:           2
 energy:          20  (-0.427424933333333,7.959110633897150E-003)
 CALCTMAT: IE=          21  ATOM:           2
 energy:          21  (-0.414473666666667,7.959110633897150E-003)
 CALCTMAT: IE=          22  ATOM:           2
 energy:          22  (-0.401522400000000,7.959110633897150E-003)
 CALCTMAT: IE=          23  ATOM:           2
 energy:          23  (-0.388571133333333,7.959110633897150E-003)
 CALCTMAT: IE=          24  ATOM:           2
 energy:          24  (-0.375619866666667,7.959110633897150E-003)
 CALCTMAT: IE=          25  ATOM:           2
 energy:          25  (-0.362668600000000,7.959110633897150E-003)
 CALCTMAT: IE=          26  ATOM:           2
 energy:          26  (-0.349717333333333,7.959110633897150E-003)
 CALCTMAT: IE=          27  ATOM:           2
 energy:          27  (-0.336766066666667,7.959110633897150E-003)
 CALCTMAT: IE=          28  ATOM:           2
 energy:          28  (-0.323814800000000,7.959110633897150E-003)
 CALCTMAT: IE=          29  ATOM:           2
 energy:          29  (-0.310863533333333,7.959110633897150E-003)
 CALCTMAT: IE=          30  ATOM:           2
 energy:          30  (-0.297912266666667,7.959110633897150E-003)
 CALCTMAT: IE=          31  ATOM:           2
 energy:          31  (-0.284961000000000,7.959110633897150E-003)
 CALCTMAT: IE=          32  ATOM:           2
 energy:          32  (-0.272009733333333,7.959110633897150E-003)
 CALCTMAT: IE=          33  ATOM:           2
 energy:          33  (-0.259058466666667,7.959110633897150E-003)
 CALCTMAT: IE=          34  ATOM:           2
 energy:          34  (-0.246107200000000,7.959110633897150E-003)
 CALCTMAT: IE=          35  ATOM:           2
 energy:          35  (-0.233155933333333,7.959110633897150E-003)
 CALCTMAT: IE=          36  ATOM:           2
 energy:          36  (-0.220204666666667,7.959110633897150E-003)
 CALCTMAT: IE=          37  ATOM:           2
 energy:          37  (-0.207253400000000,7.959110633897150E-003)
 CALCTMAT: IE=          38  ATOM:           2
 energy:          38  (-0.194302133333333,7.959110633897150E-003)
 CALCTMAT: IE=          39  ATOM:           2
 energy:          39  (-0.181350866666667,7.959110633897150E-003)
 CALCTMAT: IE=          40  ATOM:           2
 energy:          40  (-0.168399600000000,7.959110633897150E-003)
 CALCTMAT: IE=          41  ATOM:           2
 energy:          41  (-0.155448333333333,7.959110633897150E-003)
 CALCTMAT: IE=          42  ATOM:           2
 energy:          42  (-0.142497066666667,7.959110633897150E-003)
 CALCTMAT: IE=          43  ATOM:           2
 energy:          43  (-0.129545800000000,7.959110633897150E-003)
 CALCTMAT: IE=          44  ATOM:           2
 energy:          44  (-0.116594533333333,7.959110633897150E-003)
 CALCTMAT: IE=          45  ATOM:           2
 energy:          45  (-0.103643266666667,7.959110633897150E-003)
 CALCTMAT: IE=          46  ATOM:           2
 energy:          46  (-9.069199999999999E-002,7.959110633897150E-003)
 CALCTMAT: IE=          47  ATOM:           2
 energy:          47  (-7.774073333333331E-002,7.959110633897150E-003)
 CALCTMAT: IE=          48  ATOM:           2
 energy:          48  (-6.478946666666663E-002,7.959110633897150E-003)
 CALCTMAT: IE=          49  ATOM:           2
 energy:          49  (-5.183820000000006E-002,7.959110633897150E-003)
 CALCTMAT: IE=          50  ATOM:           2
 energy:          50  (-3.888693333333337E-002,7.959110633897150E-003)
 CALCTMAT: IE=          51  ATOM:           2
 energy:          51  (-2.593566666666669E-002,7.959110633897150E-003)
 CALCTMAT: IE=          52  ATOM:           2
 energy:          52  (-1.298440000000001E-002,7.959110633897150E-003)
 CALCTMAT: IE=          53  ATOM:           2
 energy:          53  (-3.313333333332391E-005,7.959110633897150E-003)
 CALCTMAT: IE=          54  ATOM:           2
 energy:          54  (1.291813333333336E-002,7.959110633897150E-003)
 CALCTMAT: IE=          55  ATOM:           2
 energy:          55  (2.586940000000004E-002,7.959110633897150E-003)
 CALCTMAT: IE=          56  ATOM:           2
 energy:          56  (3.882066666666661E-002,7.959110633897150E-003)
 CALCTMAT: IE=          57  ATOM:           2
 energy:          57  (5.177193333333330E-002,7.959110633897150E-003)
 CALCTMAT: IE=          58  ATOM:           2
 energy:          58  (6.472319999999998E-002,7.959110633897150E-003)
 CALCTMAT: IE=          59  ATOM:           2
 energy:          59  (7.767446666666666E-002,7.959110633897150E-003)
 CALCTMAT: IE=          60  ATOM:           2
 energy:          60  (9.062573333333335E-002,7.959110633897150E-003)
 CALCTMAT: IE=          61  ATOM:           2
 energy:          61  (0.103577000000000,7.959110633897150E-003)
 atom:            3
 CALCTMAT: IE=           1  ATOM:           3
 energy:           1  (-0.673499000000000,7.959110633897150E-003)
 CALCTMAT: IE=           2  ATOM:           3
 energy:           2  (-0.660547733333333,7.959110633897150E-003)
 CALCTMAT: IE=           3  ATOM:           3
 energy:           3  (-0.647596466666667,7.959110633897150E-003)
 CALCTMAT: IE=           4  ATOM:           3
 energy:           4  (-0.634645200000000,7.959110633897150E-003)
 CALCTMAT: IE=           5  ATOM:           3
 energy:           5  (-0.621693933333333,7.959110633897150E-003)
 CALCTMAT: IE=           6  ATOM:           3
 energy:           6  (-0.608742666666667,7.959110633897150E-003)
 CALCTMAT: IE=           7  ATOM:           3
 energy:           7  (-0.595791400000000,7.959110633897150E-003)
 CALCTMAT: IE=           8  ATOM:           3
 energy:           8  (-0.582840133333333,7.959110633897150E-003)
 CALCTMAT: IE=           9  ATOM:           3
 energy:           9  (-0.569888866666667,7.959110633897150E-003)
 CALCTMAT: IE=          10  ATOM:           3
 energy:          10  (-0.556937600000000,7.959110633897150E-003)
 CALCTMAT: IE=          11  ATOM:           3
 energy:          11  (-0.543986333333333,7.959110633897150E-003)
 CALCTMAT: IE=          12  ATOM:           3
 energy:          12  (-0.531035066666667,7.959110633897150E-003)
 CALCTMAT: IE=          13  ATOM:           3
 energy:          13  (-0.518083800000000,7.959110633897150E-003)
 CALCTMAT: IE=          14  ATOM:           3
 energy:          14  (-0.505132533333333,7.959110633897150E-003)
 CALCTMAT: IE=          15  ATOM:           3
 energy:          15  (-0.492181266666667,7.959110633897150E-003)
 CALCTMAT: IE=          16  ATOM:           3
 energy:          16  (-0.479230000000000,7.959110633897150E-003)
 CALCTMAT: IE=          17  ATOM:           3
 energy:          17  (-0.466278733333333,7.959110633897150E-003)
 CALCTMAT: IE=          18  ATOM:           3
 energy:          18  (-0.453327466666667,7.959110633897150E-003)
 CALCTMAT: IE=          19  ATOM:           3
 energy:          19  (-0.440376200000000,7.959110633897150E-003)
 CALCTMAT: IE=          20  ATOM:           3
 energy:          20  (-0.427424933333333,7.959110633897150E-003)
 CALCTMAT: IE=          21  ATOM:           3
 energy:          21  (-0.414473666666667,7.959110633897150E-003)
 CALCTMAT: IE=          22  ATOM:           3
 energy:          22  (-0.401522400000000,7.959110633897150E-003)
 CALCTMAT: IE=          23  ATOM:           3
 energy:          23  (-0.388571133333333,7.959110633897150E-003)
 CALCTMAT: IE=          24  ATOM:           3
 energy:          24  (-0.375619866666667,7.959110633897150E-003)
 CALCTMAT: IE=          25  ATOM:           3
 energy:          25  (-0.362668600000000,7.959110633897150E-003)
 CALCTMAT: IE=          26  ATOM:           3
 energy:          26  (-0.349717333333333,7.959110633897150E-003)
 CALCTMAT: IE=          27  ATOM:           3
 energy:          27  (-0.336766066666667,7.959110633897150E-003)
 CALCTMAT: IE=          28  ATOM:           3
 energy:          28  (-0.323814800000000,7.959110633897150E-003)
 CALCTMAT: IE=          29  ATOM:           3
 energy:          29  (-0.310863533333333,7.959110633897150E-003)
 CALCTMAT: IE=          30  ATOM:           3
 energy:          30  (-0.297912266666667,7.959110633897150E-003)
 CALCTMAT: IE=          31  ATOM:           3
 energy:          31  (-0.284961000000000,7.959110633897150E-003)
 CALCTMAT: IE=          32  ATOM:           3
 energy:          32  (-0.272009733333333,7.959110633897150E-003)
 CALCTMAT: IE=          33  ATOM:           3
 energy:          33  (-0.259058466666667,7.959110633897150E-003)
 CALCTMAT: IE=          34  ATOM:           3
 energy:          34  (-0.246107200000000,7.959110633897150E-003)
 CALCTMAT: IE=          35  ATOM:           3
 energy:          35  (-0.233155933333333,7.959110633897150E-003)
 CALCTMAT: IE=          36  ATOM:           3
 energy:          36  (-0.220204666666667,7.959110633897150E-003)
 CALCTMAT: IE=          37  ATOM:           3
 energy:          37  (-0.207253400000000,7.959110633897150E-003)
 CALCTMAT: IE=          38  ATOM:           3
 energy:          38  (-0.194302133333333,7.959110633897150E-003)
 CALCTMAT: IE=          39  ATOM:           3
 energy:          39  (-0.181350866666667,7.959110633897150E-003)
 CALCTMAT: IE=          40  ATOM:           3
 energy:          40  (-0.168399600000000,7.959110633897150E-003)
 CALCTMAT: IE=          41  ATOM:           3
 energy:          41  (-0.155448333333333,7.959110633897150E-003)
 CALCTMAT: IE=          42  ATOM:           3
 energy:          42  (-0.142497066666667,7.959110633897150E-003)
 CALCTMAT: IE=          43  ATOM:           3
 energy:          43  (-0.129545800000000,7.959110633897150E-003)
 CALCTMAT: IE=          44  ATOM:           3
 energy:          44  (-0.116594533333333,7.959110633897150E-003)
 CALCTMAT: IE=          45  ATOM:           3
 energy:          45  (-0.103643266666667,7.959110633897150E-003)
 CALCTMAT: IE=          46  ATOM:           3
 energy:          46  (-9.069199999999999E-002,7.959110633897150E-003)
 CALCTMAT: IE=          47  ATOM:           3
 energy:          47  (-7.774073333333331E-002,7.959110633897150E-003)
 CALCTMAT: IE=          48  ATOM:           3
 energy:          48  (-6.478946666666663E-002,7.959110633897150E-003)
 CALCTMAT: IE=          49  ATOM:           3
 energy:          49  (-5.183820000000006E-002,7.959110633897150E-003)
 CALCTMAT: IE=          50  ATOM:           3
 energy:          50  (-3.888693333333337E-002,7.959110633897150E-003)
 CALCTMAT: IE=          51  ATOM:           3
 energy:          51  (-2.593566666666669E-002,7.959110633897150E-003)
 CALCTMAT: IE=          52  ATOM:           3
 energy:          52  (-1.298440000000001E-002,7.959110633897150E-003)
 CALCTMAT: IE=          53  ATOM:           3
 energy:          53  (-3.313333333332391E-005,7.959110633897150E-003)
 CALCTMAT: IE=          54  ATOM:           3
 energy:          54  (1.291813333333336E-002,7.959110633897150E-003)
 CALCTMAT: IE=          55  ATOM:           3
 energy:          55  (2.586940000000004E-002,7.959110633897150E-003)
 CALCTMAT: IE=          56  ATOM:           3
 energy:          56  (3.882066666666661E-002,7.959110633897150E-003)
 CALCTMAT: IE=          57  ATOM:           3
 energy:          57  (5.177193333333330E-002,7.959110633897150E-003)
 CALCTMAT: IE=          58  ATOM:           3
 energy:          58  (6.472319999999998E-002,7.959110633897150E-003)
 CALCTMAT: IE=          59  ATOM:           3
 energy:          59  (7.767446666666666E-002,7.959110633897150E-003)
 CALCTMAT: IE=          60  ATOM:           3
 energy:          60  (9.062573333333335E-002,7.959110633897150E-003)
 CALCTMAT: IE=          61  ATOM:           3
 energy:          61  (0.103577000000000,7.959110633897150E-003)
 atom:            3
 CALCTMAT: IE=           1  ATOM:           3
 energy:           1  (-0.673499000000000,7.959110633897150E-003)
 CALCTMAT: IE=           2  ATOM:           3
 energy:           2  (-0.660547733333333,7.959110633897150E-003)
 CALCTMAT: IE=           3  ATOM:           3
 energy:           3  (-0.647596466666667,7.959110633897150E-003)
 CALCTMAT: IE=           4  ATOM:           3
 energy:           4  (-0.634645200000000,7.959110633897150E-003)
 CALCTMAT: IE=           5  ATOM:           3
 energy:           5  (-0.621693933333333,7.959110633897150E-003)
 CALCTMAT: IE=           6  ATOM:           3
 energy:           6  (-0.608742666666667,7.959110633897150E-003)
 CALCTMAT: IE=           7  ATOM:           3
 energy:           7  (-0.595791400000000,7.959110633897150E-003)
 CALCTMAT: IE=           8  ATOM:           3
 energy:           8  (-0.582840133333333,7.959110633897150E-003)
 CALCTMAT: IE=           9  ATOM:           3
 energy:           9  (-0.569888866666667,7.959110633897150E-003)
 CALCTMAT: IE=          10  ATOM:           3
 energy:          10  (-0.556937600000000,7.959110633897150E-003)
 CALCTMAT: IE=          11  ATOM:           3
 energy:          11  (-0.543986333333333,7.959110633897150E-003)
 CALCTMAT: IE=          12  ATOM:           3
 energy:          12  (-0.531035066666667,7.959110633897150E-003)
 CALCTMAT: IE=          13  ATOM:           3
 energy:          13  (-0.518083800000000,7.959110633897150E-003)
 CALCTMAT: IE=          14  ATOM:           3
 energy:          14  (-0.505132533333333,7.959110633897150E-003)
 CALCTMAT: IE=          15  ATOM:           3
 energy:          15  (-0.492181266666667,7.959110633897150E-003)
 CALCTMAT: IE=          16  ATOM:           3
 energy:          16  (-0.479230000000000,7.959110633897150E-003)
 CALCTMAT: IE=          17  ATOM:           3
 energy:          17  (-0.466278733333333,7.959110633897150E-003)
 CALCTMAT: IE=          18  ATOM:           3
 energy:          18  (-0.453327466666667,7.959110633897150E-003)
 CALCTMAT: IE=          19  ATOM:           3
 energy:          19  (-0.440376200000000,7.959110633897150E-003)
 CALCTMAT: IE=          20  ATOM:           3
 energy:          20  (-0.427424933333333,7.959110633897150E-003)
 CALCTMAT: IE=          21  ATOM:           3
 energy:          21  (-0.414473666666667,7.959110633897150E-003)
 CALCTMAT: IE=          22  ATOM:           3
 energy:          22  (-0.401522400000000,7.959110633897150E-003)
 CALCTMAT: IE=          23  ATOM:           3
 energy:          23  (-0.388571133333333,7.959110633897150E-003)
 CALCTMAT: IE=          24  ATOM:           3
 energy:          24  (-0.375619866666667,7.959110633897150E-003)
 CALCTMAT: IE=          25  ATOM:           3
 energy:          25  (-0.362668600000000,7.959110633897150E-003)
 CALCTMAT: IE=          26  ATOM:           3
 energy:          26  (-0.349717333333333,7.959110633897150E-003)
 CALCTMAT: IE=          27  ATOM:           3
 energy:          27  (-0.336766066666667,7.959110633897150E-003)
 CALCTMAT: IE=          28  ATOM:           3
 energy:          28  (-0.323814800000000,7.959110633897150E-003)
 CALCTMAT: IE=          29  ATOM:           3
 energy:          29  (-0.310863533333333,7.959110633897150E-003)
 CALCTMAT: IE=          30  ATOM:           3
 energy:          30  (-0.297912266666667,7.959110633897150E-003)
 CALCTMAT: IE=          31  ATOM:           3
 energy:          31  (-0.284961000000000,7.959110633897150E-003)
 CALCTMAT: IE=          32  ATOM:           3
 energy:          32  (-0.272009733333333,7.959110633897150E-003)
 CALCTMAT: IE=          33  ATOM:           3
 energy:          33  (-0.259058466666667,7.959110633897150E-003)
 CALCTMAT: IE=          34  ATOM:           3
 energy:          34  (-0.246107200000000,7.959110633897150E-003)
 CALCTMAT: IE=          35  ATOM:           3
 energy:          35  (-0.233155933333333,7.959110633897150E-003)
 CALCTMAT: IE=          36  ATOM:           3
 energy:          36  (-0.220204666666667,7.959110633897150E-003)
 CALCTMAT: IE=          37  ATOM:           3
 energy:          37  (-0.207253400000000,7.959110633897150E-003)
 CALCTMAT: IE=          38  ATOM:           3
 energy:          38  (-0.194302133333333,7.959110633897150E-003)
 CALCTMAT: IE=          39  ATOM:           3
 energy:          39  (-0.181350866666667,7.959110633897150E-003)
 CALCTMAT: IE=          40  ATOM:           3
 energy:          40  (-0.168399600000000,7.959110633897150E-003)
 CALCTMAT: IE=          41  ATOM:           3
 energy:          41  (-0.155448333333333,7.959110633897150E-003)
 CALCTMAT: IE=          42  ATOM:           3
 energy:          42  (-0.142497066666667,7.959110633897150E-003)
 CALCTMAT: IE=          43  ATOM:           3
 energy:          43  (-0.129545800000000,7.959110633897150E-003)
 CALCTMAT: IE=          44  ATOM:           3
 energy:          44  (-0.116594533333333,7.959110633897150E-003)
 CALCTMAT: IE=          45  ATOM:           3
 energy:          45  (-0.103643266666667,7.959110633897150E-003)
 CALCTMAT: IE=          46  ATOM:           3
 energy:          46  (-9.069199999999999E-002,7.959110633897150E-003)
 CALCTMAT: IE=          47  ATOM:           3
 energy:          47  (-7.774073333333331E-002,7.959110633897150E-003)
 CALCTMAT: IE=          48  ATOM:           3
 energy:          48  (-6.478946666666663E-002,7.959110633897150E-003)
 CALCTMAT: IE=          49  ATOM:           3
 energy:          49  (-5.183820000000006E-002,7.959110633897150E-003)
 CALCTMAT: IE=          50  ATOM:           3
 energy:          50  (-3.888693333333337E-002,7.959110633897150E-003)
 CALCTMAT: IE=          51  ATOM:           3
 energy:          51  (-2.593566666666669E-002,7.959110633897150E-003)
 CALCTMAT: IE=          52  ATOM:           3
 energy:          52  (-1.298440000000001E-002,7.959110633897150E-003)
 CALCTMAT: IE=          53  ATOM:           3
 energy:          53  (-3.313333333332391E-005,7.959110633897150E-003)
 CALCTMAT: IE=          54  ATOM:           3
 energy:          54  (1.291813333333336E-002,7.959110633897150E-003)
 CALCTMAT: IE=          55  ATOM:           3
 energy:          55  (2.586940000000004E-002,7.959110633897150E-003)
 CALCTMAT: IE=          56  ATOM:           3
 energy:          56  (3.882066666666661E-002,7.959110633897150E-003)
 CALCTMAT: IE=          57  ATOM:           3
 energy:          57  (5.177193333333330E-002,7.959110633897150E-003)
 CALCTMAT: IE=          58  ATOM:           3
 energy:          58  (6.472319999999998E-002,7.959110633897150E-003)
 CALCTMAT: IE=          59  ATOM:           3
 energy:          59  (7.767446666666666E-002,7.959110633897150E-003)
 CALCTMAT: IE=          60  ATOM:           3
 energy:          60  (9.062573333333335E-002,7.959110633897150E-003)
 CALCTMAT: IE=          61  ATOM:           3
 energy:          61  (0.103577000000000,7.959110633897150E-003)
 atom:            4
 CALCTMAT: IE=           1  ATOM:           4
 energy:           1  (-0.673499000000000,7.959110633897150E-003)
 CALCTMAT: IE=           2  ATOM:           4
 energy:           2  (-0.660547733333333,7.959110633897150E-003)
 CALCTMAT: IE=           3  ATOM:           4
 energy:           3  (-0.647596466666667,7.959110633897150E-003)
 CALCTMAT: IE=           4  ATOM:           4
 energy:           4  (-0.634645200000000,7.959110633897150E-003)
 CALCTMAT: IE=           5  ATOM:           4
 energy:           5  (-0.621693933333333,7.959110633897150E-003)
 CALCTMAT: IE=           6  ATOM:           4
 energy:           6  (-0.608742666666667,7.959110633897150E-003)
 CALCTMAT: IE=           7  ATOM:           4
 energy:           7  (-0.595791400000000,7.959110633897150E-003)
 CALCTMAT: IE=           8  ATOM:           4
 energy:           8  (-0.582840133333333,7.959110633897150E-003)
 CALCTMAT: IE=           9  ATOM:           4
 energy:           9  (-0.569888866666667,7.959110633897150E-003)
 CALCTMAT: IE=          10  ATOM:           4
 energy:          10  (-0.556937600000000,7.959110633897150E-003)
 CALCTMAT: IE=          11  ATOM:           4
 energy:          11  (-0.543986333333333,7.959110633897150E-003)
 CALCTMAT: IE=          12  ATOM:           4
 energy:          12  (-0.531035066666667,7.959110633897150E-003)
 CALCTMAT: IE=          13  ATOM:           4
 energy:          13  (-0.518083800000000,7.959110633897150E-003)
 CALCTMAT: IE=          14  ATOM:           4
 energy:          14  (-0.505132533333333,7.959110633897150E-003)
 CALCTMAT: IE=          15  ATOM:           4
 energy:          15  (-0.492181266666667,7.959110633897150E-003)
 CALCTMAT: IE=          16  ATOM:           4
 energy:          16  (-0.479230000000000,7.959110633897150E-003)
 CALCTMAT: IE=          17  ATOM:           4
 energy:          17  (-0.466278733333333,7.959110633897150E-003)
 CALCTMAT: IE=          18  ATOM:           4
 energy:          18  (-0.453327466666667,7.959110633897150E-003)
 CALCTMAT: IE=          19  ATOM:           4
 energy:          19  (-0.440376200000000,7.959110633897150E-003)
 CALCTMAT: IE=          20  ATOM:           4
 energy:          20  (-0.427424933333333,7.959110633897150E-003)
 CALCTMAT: IE=          21  ATOM:           4
 energy:          21  (-0.414473666666667,7.959110633897150E-003)
 CALCTMAT: IE=          22  ATOM:           4
 energy:          22  (-0.401522400000000,7.959110633897150E-003)
 CALCTMAT: IE=          23  ATOM:           4
 energy:          23  (-0.388571133333333,7.959110633897150E-003)
 CALCTMAT: IE=          24  ATOM:           4
 energy:          24  (-0.375619866666667,7.959110633897150E-003)
 CALCTMAT: IE=          25  ATOM:           4
 energy:          25  (-0.362668600000000,7.959110633897150E-003)
 CALCTMAT: IE=          26  ATOM:           4
 energy:          26  (-0.349717333333333,7.959110633897150E-003)
 CALCTMAT: IE=          27  ATOM:           4
 energy:          27  (-0.336766066666667,7.959110633897150E-003)
 CALCTMAT: IE=          28  ATOM:           4
 energy:          28  (-0.323814800000000,7.959110633897150E-003)
 CALCTMAT: IE=          29  ATOM:           4
 energy:          29  (-0.310863533333333,7.959110633897150E-003)
 CALCTMAT: IE=          30  ATOM:           4
 energy:          30  (-0.297912266666667,7.959110633897150E-003)
 CALCTMAT: IE=          31  ATOM:           4
 energy:          31  (-0.284961000000000,7.959110633897150E-003)
 CALCTMAT: IE=          32  ATOM:           4
 energy:          32  (-0.272009733333333,7.959110633897150E-003)
 CALCTMAT: IE=          33  ATOM:           4
 energy:          33  (-0.259058466666667,7.959110633897150E-003)
 CALCTMAT: IE=          34  ATOM:           4
 energy:          34  (-0.246107200000000,7.959110633897150E-003)
 CALCTMAT: IE=          35  ATOM:           4
 energy:          35  (-0.233155933333333,7.959110633897150E-003)
 CALCTMAT: IE=          36  ATOM:           4
 energy:          36  (-0.220204666666667,7.959110633897150E-003)
 CALCTMAT: IE=          37  ATOM:           4
 energy:          37  (-0.207253400000000,7.959110633897150E-003)
 CALCTMAT: IE=          38  ATOM:           4
 energy:          38  (-0.194302133333333,7.959110633897150E-003)
 CALCTMAT: IE=          39  ATOM:           4
 energy:          39  (-0.181350866666667,7.959110633897150E-003)
 CALCTMAT: IE=          40  ATOM:           4
 energy:          40  (-0.168399600000000,7.959110633897150E-003)
 CALCTMAT: IE=          41  ATOM:           4
 energy:          41  (-0.155448333333333,7.959110633897150E-003)
 CALCTMAT: IE=          42  ATOM:           4
 energy:          42  (-0.142497066666667,7.959110633897150E-003)
 CALCTMAT: IE=          43  ATOM:           4
 energy:          43  (-0.129545800000000,7.959110633897150E-003)
 CALCTMAT: IE=          44  ATOM:           4
 energy:          44  (-0.116594533333333,7.959110633897150E-003)
 CALCTMAT: IE=          45  ATOM:           4
 energy:          45  (-0.103643266666667,7.959110633897150E-003)
 CALCTMAT: IE=          46  ATOM:           4
 energy:          46  (-9.069199999999999E-002,7.959110633897150E-003)
 CALCTMAT: IE=          47  ATOM:           4
 energy:          47  (-7.774073333333331E-002,7.959110633897150E-003)
 CALCTMAT: IE=          48  ATOM:           4
 energy:          48  (-6.478946666666663E-002,7.959110633897150E-003)
 CALCTMAT: IE=          49  ATOM:           4
 energy:          49  (-5.183820000000006E-002,7.959110633897150E-003)
 CALCTMAT: IE=          50  ATOM:           4
 energy:          50  (-3.888693333333337E-002,7.959110633897150E-003)
 CALCTMAT: IE=          51  ATOM:           4
 energy:          51  (-2.593566666666669E-002,7.959110633897150E-003)
 CALCTMAT: IE=          52  ATOM:           4
 energy:          52  (-1.298440000000001E-002,7.959110633897150E-003)
 CALCTMAT: IE=          53  ATOM:           4
 energy:          53  (-3.313333333332391E-005,7.959110633897150E-003)
 CALCTMAT: IE=          54  ATOM:           4
 energy:          54  (1.291813333333336E-002,7.959110633897150E-003)
 CALCTMAT: IE=          55  ATOM:           4
 energy:          55  (2.586940000000004E-002,7.959110633897150E-003)
 CALCTMAT: IE=          56  ATOM:           4
 energy:          56  (3.882066666666661E-002,7.959110633897150E-003)
 CALCTMAT: IE=          57  ATOM:           4
 energy:          57  (5.177193333333330E-002,7.959110633897150E-003)
 CALCTMAT: IE=          58  ATOM:           4
 energy:          58  (6.472319999999998E-002,7.959110633897150E-003)
 CALCTMAT: IE=          59  ATOM:           4
 energy:          59  (7.767446666666666E-002,7.959110633897150E-003)
 CALCTMAT: IE=          60  ATOM:           4
 energy:          60  (9.062573333333335E-002,7.959110633897150E-003)
 CALCTMAT: IE=          61  ATOM:           4
 energy:          61  (0.103577000000000,7.959110633897150E-003)
 atom:            4
 CALCTMAT: IE=           1  ATOM:           4
 energy:           1  (-0.673499000000000,7.959110633897150E-003)
 CALCTMAT: IE=           2  ATOM:           4
 energy:           2  (-0.660547733333333,7.959110633897150E-003)
 CALCTMAT: IE=           3  ATOM:           4
 energy:           3  (-0.647596466666667,7.959110633897150E-003)
 CALCTMAT: IE=           4  ATOM:           4
 energy:           4  (-0.634645200000000,7.959110633897150E-003)
 CALCTMAT: IE=           5  ATOM:           4
 energy:           5  (-0.621693933333333,7.959110633897150E-003)
 CALCTMAT: IE=           6  ATOM:           4
 energy:           6  (-0.608742666666667,7.959110633897150E-003)
 CALCTMAT: IE=           7  ATOM:           4
 energy:           7  (-0.595791400000000,7.959110633897150E-003)
 CALCTMAT: IE=           8  ATOM:           4
 energy:           8  (-0.582840133333333,7.959110633897150E-003)
 CALCTMAT: IE=           9  ATOM:           4
 energy:           9  (-0.569888866666667,7.959110633897150E-003)
 CALCTMAT: IE=          10  ATOM:           4
 energy:          10  (-0.556937600000000,7.959110633897150E-003)
 CALCTMAT: IE=          11  ATOM:           4
 energy:          11  (-0.543986333333333,7.959110633897150E-003)
 CALCTMAT: IE=          12  ATOM:           4
 energy:          12  (-0.531035066666667,7.959110633897150E-003)
 CALCTMAT: IE=          13  ATOM:           4
 energy:          13  (-0.518083800000000,7.959110633897150E-003)
 CALCTMAT: IE=          14  ATOM:           4
 energy:          14  (-0.505132533333333,7.959110633897150E-003)
 CALCTMAT: IE=          15  ATOM:           4
 energy:          15  (-0.492181266666667,7.959110633897150E-003)
 CALCTMAT: IE=          16  ATOM:           4
 energy:          16  (-0.479230000000000,7.959110633897150E-003)
 CALCTMAT: IE=          17  ATOM:           4
 energy:          17  (-0.466278733333333,7.959110633897150E-003)
 CALCTMAT: IE=          18  ATOM:           4
 energy:          18  (-0.453327466666667,7.959110633897150E-003)
 CALCTMAT: IE=          19  ATOM:           4
 energy:          19  (-0.440376200000000,7.959110633897150E-003)
 CALCTMAT: IE=          20  ATOM:           4
 energy:          20  (-0.427424933333333,7.959110633897150E-003)
 CALCTMAT: IE=          21  ATOM:           4
 energy:          21  (-0.414473666666667,7.959110633897150E-003)
 CALCTMAT: IE=          22  ATOM:           4
 energy:          22  (-0.401522400000000,7.959110633897150E-003)
 CALCTMAT: IE=          23  ATOM:           4
 energy:          23  (-0.388571133333333,7.959110633897150E-003)
 CALCTMAT: IE=          24  ATOM:           4
 energy:          24  (-0.375619866666667,7.959110633897150E-003)
 CALCTMAT: IE=          25  ATOM:           4
 energy:          25  (-0.362668600000000,7.959110633897150E-003)
 CALCTMAT: IE=          26  ATOM:           4
 energy:          26  (-0.349717333333333,7.959110633897150E-003)
 CALCTMAT: IE=          27  ATOM:           4
 energy:          27  (-0.336766066666667,7.959110633897150E-003)
 CALCTMAT: IE=          28  ATOM:           4
 energy:          28  (-0.323814800000000,7.959110633897150E-003)
 CALCTMAT: IE=          29  ATOM:           4
 energy:          29  (-0.310863533333333,7.959110633897150E-003)
 CALCTMAT: IE=          30  ATOM:           4
 energy:          30  (-0.297912266666667,7.959110633897150E-003)
 CALCTMAT: IE=          31  ATOM:           4
 energy:          31  (-0.284961000000000,7.959110633897150E-003)
 CALCTMAT: IE=          32  ATOM:           4
 energy:          32  (-0.272009733333333,7.959110633897150E-003)
 CALCTMAT: IE=          33  ATOM:           4
 energy:          33  (-0.259058466666667,7.959110633897150E-003)
 CALCTMAT: IE=          34  ATOM:           4
 energy:          34  (-0.246107200000000,7.959110633897150E-003)
 CALCTMAT: IE=          35  ATOM:           4
 energy:          35  (-0.233155933333333,7.959110633897150E-003)
 CALCTMAT: IE=          36  ATOM:           4
 energy:          36  (-0.220204666666667,7.959110633897150E-003)
 CALCTMAT: IE=          37  ATOM:           4
 energy:          37  (-0.207253400000000,7.959110633897150E-003)
 CALCTMAT: IE=          38  ATOM:           4
 energy:          38  (-0.194302133333333,7.959110633897150E-003)
 CALCTMAT: IE=          39  ATOM:           4
 energy:          39  (-0.181350866666667,7.959110633897150E-003)
 CALCTMAT: IE=          40  ATOM:           4
 energy:          40  (-0.168399600000000,7.959110633897150E-003)
 CALCTMAT: IE=          41  ATOM:           4
 energy:          41  (-0.155448333333333,7.959110633897150E-003)
 CALCTMAT: IE=          42  ATOM:           4
 energy:          42  (-0.142497066666667,7.959110633897150E-003)
 CALCTMAT: IE=          43  ATOM:           4
 energy:          43  (-0.129545800000000,7.959110633897150E-003)
 CALCTMAT: IE=          44  ATOM:           4
 energy:          44  (-0.116594533333333,7.959110633897150E-003)
 CALCTMAT: IE=          45  ATOM:           4
 energy:          45  (-0.103643266666667,7.959110633897150E-003)
 CALCTMAT: IE=          46  ATOM:           4
 energy:          46  (-9.069199999999999E-002,7.959110633897150E-003)
 CALCTMAT: IE=          47  ATOM:           4
 energy:          47  (-7.774073333333331E-002,7.959110633897150E-003)
 CALCTMAT: IE=          48  ATOM:           4
 energy:          48  (-6.478946666666663E-002,7.959110633897150E-003)
 CALCTMAT: IE=          49  ATOM:           4
 energy:          49  (-5.183820000000006E-002,7.959110633897150E-003)
 CALCTMAT: IE=          50  ATOM:           4
 energy:          50  (-3.888693333333337E-002,7.959110633897150E-003)
 CALCTMAT: IE=          51  ATOM:           4
 energy:          51  (-2.593566666666669E-002,7.959110633897150E-003)
 CALCTMAT: IE=          52  ATOM:           4
 energy:          52  (-1.298440000000001E-002,7.959110633897150E-003)
 CALCTMAT: IE=          53  ATOM:           4
 energy:          53  (-3.313333333332391E-005,7.959110633897150E-003)
 CALCTMAT: IE=          54  ATOM:           4
 energy:          54  (1.291813333333336E-002,7.959110633897150E-003)
 CALCTMAT: IE=          55  ATOM:           4
 energy:          55  (2.586940000000004E-002,7.959110633897150E-003)
 CALCTMAT: IE=          56  ATOM:           4
 energy:          56  (3.882066666666661E-002,7.959110633897150E-003)
 CALCTMAT: IE=          57  ATOM:           4
 energy:          57  (5.177193333333330E-002,7.959110633897150E-003)
 CALCTMAT: IE=          58  ATOM:           4
 energy:          58  (6.472319999999998E-002,7.959110633897150E-003)
 CALCTMAT: IE=          59  ATOM:           4
 energy:          59  (7.767446666666666E-002,7.959110633897150E-003)
 CALCTMAT: IE=          60  ATOM:           4
 energy:          60  (9.062573333333335E-002,7.959110633897150E-003)
 CALCTMAT: IE=          61  ATOM:           4
 energy:          61  (0.103577000000000,7.959110633897150E-003)
TBREF: GREF for energy:    1   -0.67349900    0.00795911
TBREF: GREF for energy:    2   -0.66054773    0.00795911
TBREF: GREF for energy:    3   -0.64759647    0.00795911
TBREF: GREF for energy:    4   -0.63464520    0.00795911
TBREF: GREF for energy:    5   -0.62169393    0.00795911
TBREF: GREF for energy:    6   -0.60874267    0.00795911
TBREF: GREF for energy:    7   -0.59579140    0.00795911
TBREF: GREF for energy:    8   -0.58284013    0.00795911
TBREF: GREF for energy:    9   -0.56988887    0.00795911
TBREF: GREF for energy:   10   -0.55693760    0.00795911
TBREF: GREF for energy:   11   -0.54398633    0.00795911
TBREF: GREF for energy:   12   -0.53103507    0.00795911
TBREF: GREF for energy:   13   -0.51808380    0.00795911
TBREF: GREF for energy:   14   -0.50513253    0.00795911
TBREF: GREF for energy:   15   -0.49218127    0.00795911
TBREF: GREF for energy:   16   -0.47923000    0.00795911
TBREF: GREF for energy:   17   -0.46627873    0.00795911
TBREF: GREF for energy:   18   -0.45332747    0.00795911
TBREF: GREF for energy:   19   -0.44037620    0.00795911
TBREF: GREF for energy:   20   -0.42742493    0.00795911
TBREF: GREF for energy:   21   -0.41447367    0.00795911
TBREF: GREF for energy:   22   -0.40152240    0.00795911
TBREF: GREF for energy:   23   -0.38857113    0.00795911
TBREF: GREF for energy:   24   -0.37561987    0.00795911
TBREF: GREF for energy:   25   -0.36266860    0.00795911
TBREF: GREF for energy:   26   -0.34971733    0.00795911
TBREF: GREF for energy:   27   -0.33676607    0.00795911
TBREF: GREF for energy:   28   -0.32381480    0.00795911
TBREF: GREF for energy:   29   -0.31086353    0.00795911
TBREF: GREF for energy:   30   -0.29791227    0.00795911
TBREF: GREF for energy:   31   -0.28496100    0.00795911
TBREF: GREF for energy:   32   -0.27200973    0.00795911
TBREF: GREF for energy:   33   -0.25905847    0.00795911
TBREF: GREF for energy:   34   -0.24610720    0.00795911
TBREF: GREF for energy:   35   -0.23315593    0.00795911
TBREF: GREF for energy:   36   -0.22020467    0.00795911
TBREF: GREF for energy:   37   -0.20725340    0.00795911
TBREF: GREF for energy:   38   -0.19430213    0.00795911
TBREF: GREF for energy:   39   -0.18135087    0.00795911
TBREF: GREF for energy:   40   -0.16839960    0.00795911
TBREF: GREF for energy:   41   -0.15544833    0.00795911
TBREF: GREF for energy:   42   -0.14249707    0.00795911
TBREF: GREF for energy:   43   -0.12954580    0.00795911
TBREF: GREF for energy:   44   -0.11659453    0.00795911
TBREF: GREF for energy:   45   -0.10364327    0.00795911
TBREF: GREF for energy:   46   -0.09069200    0.00795911
TBREF: GREF for energy:   47   -0.07774073    0.00795911
TBREF: GREF for energy:   48   -0.06478947    0.00795911
TBREF: GREF for energy:   49   -0.05183820    0.00795911
TBREF: GREF for energy:   50   -0.03888693    0.00795911
TBREF: GREF for energy:   51   -0.02593567    0.00795911
TBREF: GREF for energy:   52   -0.01298440    0.00795911
TBREF: GREF for energy:   53   -0.00003313    0.00795911
TBREF: GREF for energy:   54    0.01291813    0.00795911
TBREF: GREF for energy:   55    0.02586940    0.00795911
TBREF: GREF for energy:   56    0.03882067    0.00795911
TBREF: GREF for energy:   57    0.05177193    0.00795911
TBREF: GREF for energy:   58    0.06472320    0.00795911
TBREF: GREF for energy:   59    0.07767447    0.00795911
TBREF: GREF for energy:   60    0.09062573    0.00795911
TBREF: GREF for energy:   61    0.10357700    0.00795911
===============================================================================
                              < KKR1a finished >
===============================================================================


===============================================================================
      Inversion algorithm used : FULL MATRIX                        
===============================================================================

 ************ IE =   1 ENERGY =  -0.673499   0.007959 KMESH =   1
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||||||||||||||||||||||||||||||||||||||||| 
 ************ IE =   2 ENERGY =  -0.660548   0.007959 KMESH =   1
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||||||||||||||||||||||||||||||||||||||||| 
 ************ IE =   3 ENERGY =  -0.647596   0.007959 KMESH =   1
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||||||||||||||||||||||||||||||||||||||||| 
 ************ IE =   4 ENERGY =  -0.634645   0.007959 KMESH =   1
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||||||||||||||||||||||||||||||||||||||||| 
 ************ IE =   5 ENERGY =  -0.621694   0.007959 KMESH =   1
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||||||||||||||||||||||||||||||||||||||||| 
 ************ IE =   6 ENERGY =  -0.608743   0.007959 KMESH =   1
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||||||||||||||||||||||||||||||||||||||||| 
 ************ IE =   7 ENERGY =  -0.595791   0.007959 KMESH =   1
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||||||||||||||||||||||||||||||||||||||||| 
 ************ IE =   8 ENERGY =  -0.582840   0.007959 KMESH =   1
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||||||||||||||||||||||||||||||||||||||||| 
 ************ IE =   9 ENERGY =  -0.569889   0.007959 KMESH =   1
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||||||||||||||||||||||||||||||||||||||||| 
 ************ IE =  10 ENERGY =  -0.556938   0.007959 KMESH =   1
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||||||||||||||||||||||||||||||||||||||||| 
 ************ IE =  11 ENERGY =  -0.543986   0.007959 KMESH =   1
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||||||||||||||||||||||||||||||||||||||||| 
 ************ IE =  12 ENERGY =  -0.531035   0.007959 KMESH =   1
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||||||||||||||||||||||||||||||||||||||||| 
 ************ IE =  13 ENERGY =  -0.518084   0.007959 KMESH =   1
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||||||||||||||||||||||||||||||||||||||||| 
 ************ IE =  14 ENERGY =  -0.505133   0.007959 KMESH =   1
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||||||||||||||||||||||||||||||||||||||||| 
 ************ IE =  15 ENERGY =  -0.492181   0.007959 KMESH =   1
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||||||||||||||||||||||||||||||||||||||||| 
 ************ IE =  16 ENERGY =  -0.479230   0.007959 KMESH =   1
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||||||||||||||||||||||||||||||||||||||||| 
 ************ IE =  17 ENERGY =  -0.466279   0.007959 KMESH =   1
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||||||||||||||||||||||||||||||||||||||||| 
 ************ IE =  18 ENERGY =  -0.453327   0.007959 KMESH =   1
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||||||||||||||||||||||||||||||||||||||||| 
 ************ IE =  19 ENERGY =  -0.440376   0.007959 KMESH =   1
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||||||||||||||||||||||||||||||||||||||||| 
 ************ IE =  20 ENERGY =  -0.427425   0.007959 KMESH =   1
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||||||||||||||||||||||||||||||||||||||||| 
 ************ IE =  21 ENERGY =  -0.414474   0.007959 KMESH =   1
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||||||||||||||||||||||||||||||||||||||||| 
 ************ IE =  22 ENERGY =  -0.401522   0.007959 KMESH =   1
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||||||||||||||||||||||||||||||||||||||||| 
 ************ IE =  23 ENERGY =  -0.388571   0.007959 KMESH =   1
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||||||||||||||||||||||||||||||||||||||||| 
 ************ IE =  24 ENERGY =  -0.375620   0.007959 KMESH =   1
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||||||||||||||||||||||||||||||||||||||||| 
 ************ IE =  25 ENERGY =  -0.362669   0.007959 KMESH =   1
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||||||||||||||||||||||||||||||||||||||||| 
 ************ IE =  26 ENERGY =  -0.349717   0.007959 KMESH =   1
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||||||||||||||||||||||||||||||||||||||||| 
 ************ IE =  27 ENERGY =  -0.336766   0.007959 KMESH =   1
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||||||||||||||||||||||||||||||||||||||||| 
 ************ IE =  28 ENERGY =  -0.323815   0.007959 KMESH =   1
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||||||||||||||||||||||||||||||||||||||||| 
 ************ IE =  29 ENERGY =  -0.310864   0.007959 KMESH =   1
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||||||||||||||||||||||||||||||||||||||||| 
 ************ IE =  30 ENERGY =  -0.297912   0.007959 KMESH =   1
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||||||||||||||||||||||||||||||||||||||||| 
 ************ IE =  31 ENERGY =  -0.284961   0.007959 KMESH =   1
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||||||||||||||||||||||||||||||||||||||||| 
 ************ IE =  32 ENERGY =  -0.272010   0.007959 KMESH =   1
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||||||||||||||||||||||||||||||||||||||||| 
 ************ IE =  33 ENERGY =  -0.259058   0.007959 KMESH =   1
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||||||||||||||||||||||||||||||||||||||||| 
 ************ IE =  34 ENERGY =  -0.246107   0.007959 KMESH =   1
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||||||||||||||||||||||||||||||||||||||||| 
 ************ IE =  35 ENERGY =  -0.233156   0.007959 KMESH =   1
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||||||||||||||||||||||||||||||||||||||||| 
 ************ IE =  36 ENERGY =  -0.220205   0.007959 KMESH =   1
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||||||||||||||||||||||||||||||||||||||||| 
 ************ IE =  37 ENERGY =  -0.207253   0.007959 KMESH =   1
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||||||||||||||||||||||||||||||||||||||||| 
 ************ IE =  38 ENERGY =  -0.194302   0.007959 KMESH =   1
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||||||||||||||||||||||||||||||||||||||||| 
 ************ IE =  39 ENERGY =  -0.181351   0.007959 KMESH =   1
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||||||||||||||||||||||||||||||||||||||||| 
 ************ IE =  40 ENERGY =  -0.168400   0.007959 KMESH =   1
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||||||||||||||||||||||||||||||||||||||||| 
 ************ IE =  41 ENERGY =  -0.155448   0.007959 KMESH =   1
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||||||||||||||||||||||||||||||||||||||||| 
 ************ IE =  42 ENERGY =  -0.142497   0.007959 KMESH =   1
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||||||||||||||||||||||||||||||||||||||||| 
 ************ IE =  43 ENERGY =  -0.129546   0.007959 KMESH =   1
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||||||||||||||||||||||||||||||||||||||||| 
 ************ IE =  44 ENERGY =  -0.116595   0.007959 KMESH =   1
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||||||||||||||||||||||||||||||||||||||||| 
 ************ IE =  45 ENERGY =  -0.103643   0.007959 KMESH =   1
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||||||||||||||||||||||||||||||||||||||||| 
 ************ IE =  46 ENERGY =  -0.090692   0.007959 KMESH =   1
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||||||||||||||||||||||||||||||||||||||||| 
 ************ IE =  47 ENERGY =  -0.077741   0.007959 KMESH =   1
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||||||||||||||||||||||||||||||||||||||||| 
 ************ IE =  48 ENERGY =  -0.064789   0.007959 KMESH =   1
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||||||||||||||||||||||||||||||||||||||||| 
 ************ IE =  49 ENERGY =  -0.051838   0.007959 KMESH =   1
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||||||||||||||||||||||||||||||||||||||||| 
 ************ IE =  50 ENERGY =  -0.038887   0.007959 KMESH =   1
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||||||||||||||||||||||||||||||||||||||||| 
 ************ IE =  51 ENERGY =  -0.025936   0.007959 KMESH =   1
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||||||||||||||||||||||||||||||||||||||||| 
 ************ IE =  52 ENERGY =  -0.012984   0.007959 KMESH =   1
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||||||||||||||||||||||||||||||||||||||||| 
 ************ IE =  53 ENERGY =  -0.000033   0.007959 KMESH =   1
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||||||||||||||||||||||||||||||||||||||||| 
 ************ IE =  54 ENERGY =   0.012918   0.007959 KMESH =   1
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||||||||||||||||||||||||||||||||||||||||| 
 ************ IE =  55 ENERGY =   0.025869   0.007959 KMESH =   1
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||||||||||||||||||||||||||||||||||||||||| 
 ************ IE =  56 ENERGY =   0.038821   0.007959 KMESH =   1
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||||||||||||||||||||||||||||||||||||||||| 
 ************ IE =  57 ENERGY =   0.051772   0.007959 KMESH =   1
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||||||||||||||||||||||||||||||||||||||||| 
 ************ IE =  58 ENERGY =   0.064723   0.007959 KMESH =   1
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||||||||||||||||||||||||||||||||||||||||| 
 ************ IE =  59 ENERGY =   0.077674   0.007959 KMESH =   1
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||||||||||||||||||||||||||||||||||||||||| 
 ************ IE =  60 ENERGY =   0.090626   0.007959 KMESH =   1
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||||||||||||||||||||||||||||||||||||||||| 
 ************ IE =  61 ENERGY =   0.103577   0.007959 KMESH =   1
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||||||||||||||||||||||||||||||||||||||||| 
 ************ IE =   1 ENERGY =  -0.673499   0.007959 KMESH =   1
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||||||||||||||||||||||||||||||||||||||||| 
 ************ IE =   2 ENERGY =  -0.660548   0.007959 KMESH =   1
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||||||||||||||||||||||||||||||||||||||||| 
 ************ IE =   3 ENERGY =  -0.647596   0.007959 KMESH =   1
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||||||||||||||||||||||||||||||||||||||||| 
 ************ IE =   4 ENERGY =  -0.634645   0.007959 KMESH =   1
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||||||||||||||||||||||||||||||||||||||||| 
 ************ IE =   5 ENERGY =  -0.621694   0.007959 KMESH =   1
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||||||||||||||||||||||||||||||||||||||||| 
 ************ IE =   6 ENERGY =  -0.608743   0.007959 KMESH =   1
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||||||||||||||||||||||||||||||||||||||||| 
 ************ IE =   7 ENERGY =  -0.595791   0.007959 KMESH =   1
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||||||||||||||||||||||||||||||||||||||||| 
 ************ IE =   8 ENERGY =  -0.582840   0.007959 KMESH =   1
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||||||||||||||||||||||||||||||||||||||||| 
 ************ IE =   9 ENERGY =  -0.569889   0.007959 KMESH =   1
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||||||||||||||||||||||||||||||||||||||||| 
 ************ IE =  10 ENERGY =  -0.556938   0.007959 KMESH =   1
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||||||||||||||||||||||||||||||||||||||||| 
 ************ IE =  11 ENERGY =  -0.543986   0.007959 KMESH =   1
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||||||||||||||||||||||||||||||||||||||||| 
 ************ IE =  12 ENERGY =  -0.531035   0.007959 KMESH =   1
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||||||||||||||||||||||||||||||||||||||||| 
 ************ IE =  13 ENERGY =  -0.518084   0.007959 KMESH =   1
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||||||||||||||||||||||||||||||||||||||||| 
 ************ IE =  14 ENERGY =  -0.505133   0.007959 KMESH =   1
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||||||||||||||||||||||||||||||||||||||||| 
 ************ IE =  15 ENERGY =  -0.492181   0.007959 KMESH =   1
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||||||||||||||||||||||||||||||||||||||||| 
 ************ IE =  16 ENERGY =  -0.479230   0.007959 KMESH =   1
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||||||||||||||||||||||||||||||||||||||||| 
 ************ IE =  17 ENERGY =  -0.466279   0.007959 KMESH =   1
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||||||||||||||||||||||||||||||||||||||||| 
 ************ IE =  18 ENERGY =  -0.453327   0.007959 KMESH =   1
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||||||||||||||||||||||||||||||||||||||||| 
 ************ IE =  19 ENERGY =  -0.440376   0.007959 KMESH =   1
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||||||||||||||||||||||||||||||||||||||||| 
 ************ IE =  20 ENERGY =  -0.427425   0.007959 KMESH =   1
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||||||||||||||||||||||||||||||||||||||||| 
 ************ IE =  21 ENERGY =  -0.414474   0.007959 KMESH =   1
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||||||||||||||||||||||||||||||||||||||||| 
 ************ IE =  22 ENERGY =  -0.401522   0.007959 KMESH =   1
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||||||||||||||||||||||||||||||||||||||||| 
 ************ IE =  23 ENERGY =  -0.388571   0.007959 KMESH =   1
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||||||||||||||||||||||||||||||||||||||||| 
 ************ IE =  24 ENERGY =  -0.375620   0.007959 KMESH =   1
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||||||||||||||||||||||||||||||||||||||||| 
 ************ IE =  25 ENERGY =  -0.362669   0.007959 KMESH =   1
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||||||||||||||||||||||||||||||||||||||||| 
 ************ IE =  26 ENERGY =  -0.349717   0.007959 KMESH =   1
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||||||||||||||||||||||||||||||||||||||||| 
 ************ IE =  27 ENERGY =  -0.336766   0.007959 KMESH =   1
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||||||||||||||||||||||||||||||||||||||||| 
 ************ IE =  28 ENERGY =  -0.323815   0.007959 KMESH =   1
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||||||||||||||||||||||||||||||||||||||||| 
 ************ IE =  29 ENERGY =  -0.310864   0.007959 KMESH =   1
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||||||||||||||||||||||||||||||||||||||||| 
 ************ IE =  30 ENERGY =  -0.297912   0.007959 KMESH =   1
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||||||||||||||||||||||||||||||||||||||||| 
 ************ IE =  31 ENERGY =  -0.284961   0.007959 KMESH =   1
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||||||||||||||||||||||||||||||||||||||||| 
 ************ IE =  32 ENERGY =  -0.272010   0.007959 KMESH =   1
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||||||||||||||||||||||||||||||||||||||||| 
 ************ IE =  33 ENERGY =  -0.259058   0.007959 KMESH =   1
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||||||||||||||||||||||||||||||||||||||||| 
 ************ IE =  34 ENERGY =  -0.246107   0.007959 KMESH =   1
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||||||||||||||||||||||||||||||||||||||||| 
 ************ IE =  35 ENERGY =  -0.233156   0.007959 KMESH =   1
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||||||||||||||||||||||||||||||||||||||||| 
 ************ IE =  36 ENERGY =  -0.220205   0.007959 KMESH =   1
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||||||||||||||||||||||||||||||||||||||||| 
 ************ IE =  37 ENERGY =  -0.207253   0.007959 KMESH =   1
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||||||||||||||||||||||||||||||||||||||||| 
 ************ IE =  38 ENERGY =  -0.194302   0.007959 KMESH =   1
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||||||||||||||||||||||||||||||||||||||||| 
 ************ IE =  39 ENERGY =  -0.181351   0.007959 KMESH =   1
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||||||||||||||||||||||||||||||||||||||||| 
 ************ IE =  40 ENERGY =  -0.168400   0.007959 KMESH =   1
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||||||||||||||||||||||||||||||||||||||||| 
 ************ IE =  41 ENERGY =  -0.155448   0.007959 KMESH =   1
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||||||||||||||||||||||||||||||||||||||||| 
 ************ IE =  42 ENERGY =  -0.142497   0.007959 KMESH =   1
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||||||||||||||||||||||||||||||||||||||||| 
 ************ IE =  43 ENERGY =  -0.129546   0.007959 KMESH =   1
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||||||||||||||||||||||||||||||||||||||||| 
 ************ IE =  44 ENERGY =  -0.116595   0.007959 KMESH =   1
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||||||||||||||||||||||||||||||||||||||||| 
 ************ IE =  45 ENERGY =  -0.103643   0.007959 KMESH =   1
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||||||||||||||||||||||||||||||||||||||||| 
 ************ IE =  46 ENERGY =  -0.090692   0.007959 KMESH =   1
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||||||||||||||||||||||||||||||||||||||||| 
 ************ IE =  47 ENERGY =  -0.077741   0.007959 KMESH =   1
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||||||||||||||||||||||||||||||||||||||||| 
 ************ IE =  48 ENERGY =  -0.064789   0.007959 KMESH =   1
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||||||||||||||||||||||||||||||||||||||||| 
 ************ IE =  49 ENERGY =  -0.051838   0.007959 KMESH =   1
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||||||||||||||||||||||||||||||||||||||||| 
 ************ IE =  50 ENERGY =  -0.038887   0.007959 KMESH =   1
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||||||||||||||||||||||||||||||||||||||||| 
 ************ IE =  51 ENERGY =  -0.025936   0.007959 KMESH =   1
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||||||||||||||||||||||||||||||||||||||||| 
 ************ IE =  52 ENERGY =  -0.012984   0.007959 KMESH =   1
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||||||||||||||||||||||||||||||||||||||||| 
 ************ IE =  53 ENERGY =  -0.000033   0.007959 KMESH =   1
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||||||||||||||||||||||||||||||||||||||||| 
 ************ IE =  54 ENERGY =   0.012918   0.007959 KMESH =   1
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||||||||||||||||||||||||||||||||||||||||| 
 ************ IE =  55 ENERGY =   0.025869   0.007959 KMESH =   1
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||||||||||||||||||||||||||||||||||||||||| 
 ************ IE =  56 ENERGY =   0.038821   0.007959 KMESH =   1
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||||||||||||||||||||||||||||||||||||||||| 
 ************ IE =  57 ENERGY =   0.051772   0.007959 KMESH =   1
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||||||||||||||||||||||||||||||||||||||||| 
 ************ IE =  58 ENERGY =   0.064723   0.007959 KMESH =   1
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||||||||||||||||||||||||||||||||||||||||| 
 ************ IE =  59 ENERGY =   0.077674   0.007959 KMESH =   1
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||||||||||||||||||||||||||||||||||||||||| 
 ************ IE =  60 ENERGY =   0.090626   0.007959 KMESH =   1
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||||||||||||||||||||||||||||||||||||||||| 
 ************ IE =  61 ENERGY =   0.103577   0.007959 KMESH =   1
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||||||||||||||||||||||||||||||||||||||||| 
===============================================================================
                              < KKR1b finished >
===============================================================================

 atom           1
 energy           1 (-0.673499000000000,7.959110633897150E-003)
 energy           2 (-0.660547733333333,7.959110633897150E-003)
 energy           3 (-0.647596466666667,7.959110633897150E-003)
 energy           4 (-0.634645200000000,7.959110633897150E-003)
 energy           5 (-0.621693933333333,7.959110633897150E-003)
 energy           6 (-0.608742666666667,7.959110633897150E-003)
 energy           7 (-0.595791400000000,7.959110633897150E-003)
 energy           8 (-0.582840133333333,7.959110633897150E-003)
 energy           9 (-0.569888866666667,7.959110633897150E-003)
 energy          10 (-0.556937600000000,7.959110633897150E-003)
 energy          11 (-0.543986333333333,7.959110633897150E-003)
 energy          12 (-0.531035066666667,7.959110633897150E-003)
 energy          13 (-0.518083800000000,7.959110633897150E-003)
 energy          14 (-0.505132533333333,7.959110633897150E-003)
 energy          15 (-0.492181266666667,7.959110633897150E-003)
 energy          16 (-0.479230000000000,7.959110633897150E-003)
 energy          17 (-0.466278733333333,7.959110633897150E-003)
 energy          18 (-0.453327466666667,7.959110633897150E-003)
 energy          19 (-0.440376200000000,7.959110633897150E-003)
 energy          20 (-0.427424933333333,7.959110633897150E-003)
 energy          21 (-0.414473666666667,7.959110633897150E-003)
 energy          22 (-0.401522400000000,7.959110633897150E-003)
 energy          23 (-0.388571133333333,7.959110633897150E-003)
 energy          24 (-0.375619866666667,7.959110633897150E-003)
 energy          25 (-0.362668600000000,7.959110633897150E-003)
 energy          26 (-0.349717333333333,7.959110633897150E-003)
 energy          27 (-0.336766066666667,7.959110633897150E-003)
 energy          28 (-0.323814800000000,7.959110633897150E-003)
 energy          29 (-0.310863533333333,7.959110633897150E-003)
 energy          30 (-0.297912266666667,7.959110633897150E-003)
 energy          31 (-0.284961000000000,7.959110633897150E-003)
 energy          32 (-0.272009733333333,7.959110633897150E-003)
 energy          33 (-0.259058466666667,7.959110633897150E-003)
 energy          34 (-0.246107200000000,7.959110633897150E-003)
 energy          35 (-0.233155933333333,7.959110633897150E-003)
 energy          36 (-0.220204666666667,7.959110633897150E-003)
 energy          37 (-0.207253400000000,7.959110633897150E-003)
 energy          38 (-0.194302133333333,7.959110633897150E-003)
 energy          39 (-0.181350866666667,7.959110633897150E-003)
 energy          40 (-0.168399600000000,7.959110633897150E-003)
 energy          41 (-0.155448333333333,7.959110633897150E-003)
 energy          42 (-0.142497066666667,7.959110633897150E-003)
 energy          43 (-0.129545800000000,7.959110633897150E-003)
 energy          44 (-0.116594533333333,7.959110633897150E-003)
 energy          45 (-0.103643266666667,7.959110633897150E-003)
 energy          46 (-9.069199999999999E-002,7.959110633897150E-003)
 energy          47 (-7.774073333333331E-002,7.959110633897150E-003)
 energy          48 (-6.478946666666663E-002,7.959110633897150E-003)
 energy          49 (-5.183820000000006E-002,7.959110633897150E-003)
 energy          50 (-3.888693333333337E-002,7.959110633897150E-003)
 energy          51 (-2.593566666666669E-002,7.959110633897150E-003)
 energy          52 (-1.298440000000001E-002,7.959110633897150E-003)
 energy          53 (-3.313333333332391E-005,7.959110633897150E-003)
 energy          54 (1.291813333333336E-002,7.959110633897150E-003)
 energy          55 (2.586940000000004E-002,7.959110633897150E-003)
 energy          56 (3.882066666666661E-002,7.959110633897150E-003)
 energy          57 (5.177193333333330E-002,7.959110633897150E-003)
 energy          58 (6.472319999999998E-002,7.959110633897150E-003)
 energy          59 (7.767446666666666E-002,7.959110633897150E-003)
 energy          60 (9.062573333333335E-002,7.959110633897150E-003)
 energy          61 (0.103577000000000,7.959110633897150E-003)
 atom           1
 energy           1 (-0.673499000000000,7.959110633897150E-003)
 energy           2 (-0.660547733333333,7.959110633897150E-003)
 energy           3 (-0.647596466666667,7.959110633897150E-003)
 energy           4 (-0.634645200000000,7.959110633897150E-003)
 energy           5 (-0.621693933333333,7.959110633897150E-003)
 energy           6 (-0.608742666666667,7.959110633897150E-003)
 energy           7 (-0.595791400000000,7.959110633897150E-003)
 energy           8 (-0.582840133333333,7.959110633897150E-003)
 energy           9 (-0.569888866666667,7.959110633897150E-003)
 energy          10 (-0.556937600000000,7.959110633897150E-003)
 energy          11 (-0.543986333333333,7.959110633897150E-003)
 energy          12 (-0.531035066666667,7.959110633897150E-003)
 energy          13 (-0.518083800000000,7.959110633897150E-003)
 energy          14 (-0.505132533333333,7.959110633897150E-003)
 energy          15 (-0.492181266666667,7.959110633897150E-003)
 energy          16 (-0.479230000000000,7.959110633897150E-003)
 energy          17 (-0.466278733333333,7.959110633897150E-003)
 energy          18 (-0.453327466666667,7.959110633897150E-003)
 energy          19 (-0.440376200000000,7.959110633897150E-003)
 energy          20 (-0.427424933333333,7.959110633897150E-003)
 energy          21 (-0.414473666666667,7.959110633897150E-003)
 energy          22 (-0.401522400000000,7.959110633897150E-003)
 energy          23 (-0.388571133333333,7.959110633897150E-003)
 energy          24 (-0.375619866666667,7.959110633897150E-003)
 energy          25 (-0.362668600000000,7.959110633897150E-003)
 energy          26 (-0.349717333333333,7.959110633897150E-003)
 energy          27 (-0.336766066666667,7.959110633897150E-003)
 energy          28 (-0.323814800000000,7.959110633897150E-003)
 energy          29 (-0.310863533333333,7.959110633897150E-003)
 energy          30 (-0.297912266666667,7.959110633897150E-003)
 energy          31 (-0.284961000000000,7.959110633897150E-003)
 energy          32 (-0.272009733333333,7.959110633897150E-003)
 energy          33 (-0.259058466666667,7.959110633897150E-003)
 energy          34 (-0.246107200000000,7.959110633897150E-003)
 energy          35 (-0.233155933333333,7.959110633897150E-003)
 energy          36 (-0.220204666666667,7.959110633897150E-003)
 energy          37 (-0.207253400000000,7.959110633897150E-003)
 energy          38 (-0.194302133333333,7.959110633897150E-003)
 energy          39 (-0.181350866666667,7.959110633897150E-003)
 energy          40 (-0.168399600000000,7.959110633897150E-003)
 energy          41 (-0.155448333333333,7.959110633897150E-003)
 energy          42 (-0.142497066666667,7.959110633897150E-003)
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 energy          44 (-0.116594533333333,7.959110633897150E-003)
 energy          45 (-0.103643266666667,7.959110633897150E-003)
 energy          46 (-9.069199999999999E-002,7.959110633897150E-003)
 energy          47 (-7.774073333333331E-002,7.959110633897150E-003)
 energy          48 (-6.478946666666663E-002,7.959110633897150E-003)
 energy          49 (-5.183820000000006E-002,7.959110633897150E-003)
 energy          50 (-3.888693333333337E-002,7.959110633897150E-003)
 energy          51 (-2.593566666666669E-002,7.959110633897150E-003)
 energy          52 (-1.298440000000001E-002,7.959110633897150E-003)
 energy          53 (-3.313333333332391E-005,7.959110633897150E-003)
 energy          54 (1.291813333333336E-002,7.959110633897150E-003)
 energy          55 (2.586940000000004E-002,7.959110633897150E-003)
 energy          56 (3.882066666666661E-002,7.959110633897150E-003)
 energy          57 (5.177193333333330E-002,7.959110633897150E-003)
 energy          58 (6.472319999999998E-002,7.959110633897150E-003)
 energy          59 (7.767446666666666E-002,7.959110633897150E-003)
 energy          60 (9.062573333333335E-002,7.959110633897150E-003)
 energy          61 (0.103577000000000,7.959110633897150E-003)
 atom           2
 energy           1 (-0.673499000000000,7.959110633897150E-003)
 energy           2 (-0.660547733333333,7.959110633897150E-003)
 energy           3 (-0.647596466666667,7.959110633897150E-003)
 energy           4 (-0.634645200000000,7.959110633897150E-003)
 energy           5 (-0.621693933333333,7.959110633897150E-003)
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 energy          35 (-0.233155933333333,7.959110633897150E-003)
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 energy          41 (-0.155448333333333,7.959110633897150E-003)
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 energy          45 (-0.103643266666667,7.959110633897150E-003)
 energy          46 (-9.069199999999999E-002,7.959110633897150E-003)
 energy          47 (-7.774073333333331E-002,7.959110633897150E-003)
 energy          48 (-6.478946666666663E-002,7.959110633897150E-003)
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 energy          50 (-3.888693333333337E-002,7.959110633897150E-003)
 energy          51 (-2.593566666666669E-002,7.959110633897150E-003)
 energy          52 (-1.298440000000001E-002,7.959110633897150E-003)
 energy          53 (-3.313333333332391E-005,7.959110633897150E-003)
 energy          54 (1.291813333333336E-002,7.959110633897150E-003)
 energy          55 (2.586940000000004E-002,7.959110633897150E-003)
 energy          56 (3.882066666666661E-002,7.959110633897150E-003)
 energy          57 (5.177193333333330E-002,7.959110633897150E-003)
 energy          58 (6.472319999999998E-002,7.959110633897150E-003)
 energy          59 (7.767446666666666E-002,7.959110633897150E-003)
 energy          60 (9.062573333333335E-002,7.959110633897150E-003)
 energy          61 (0.103577000000000,7.959110633897150E-003)
 atom           2
 energy           1 (-0.673499000000000,7.959110633897150E-003)
 energy           2 (-0.660547733333333,7.959110633897150E-003)
 energy           3 (-0.647596466666667,7.959110633897150E-003)
 energy           4 (-0.634645200000000,7.959110633897150E-003)
 energy           5 (-0.621693933333333,7.959110633897150E-003)
 energy           6 (-0.608742666666667,7.959110633897150E-003)
 energy           7 (-0.595791400000000,7.959110633897150E-003)
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 energy          12 (-0.531035066666667,7.959110633897150E-003)
 energy          13 (-0.518083800000000,7.959110633897150E-003)
 energy          14 (-0.505132533333333,7.959110633897150E-003)
 energy          15 (-0.492181266666667,7.959110633897150E-003)
 energy          16 (-0.479230000000000,7.959110633897150E-003)
 energy          17 (-0.466278733333333,7.959110633897150E-003)
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 energy          19 (-0.440376200000000,7.959110633897150E-003)
 energy          20 (-0.427424933333333,7.959110633897150E-003)
 energy          21 (-0.414473666666667,7.959110633897150E-003)
 energy          22 (-0.401522400000000,7.959110633897150E-003)
 energy          23 (-0.388571133333333,7.959110633897150E-003)
 energy          24 (-0.375619866666667,7.959110633897150E-003)
 energy          25 (-0.362668600000000,7.959110633897150E-003)
 energy          26 (-0.349717333333333,7.959110633897150E-003)
 energy          27 (-0.336766066666667,7.959110633897150E-003)
 energy          28 (-0.323814800000000,7.959110633897150E-003)
 energy          29 (-0.310863533333333,7.959110633897150E-003)
 energy          30 (-0.297912266666667,7.959110633897150E-003)
 energy          31 (-0.284961000000000,7.959110633897150E-003)
 energy          32 (-0.272009733333333,7.959110633897150E-003)
 energy          33 (-0.259058466666667,7.959110633897150E-003)
 energy          34 (-0.246107200000000,7.959110633897150E-003)
 energy          35 (-0.233155933333333,7.959110633897150E-003)
 energy          36 (-0.220204666666667,7.959110633897150E-003)
 energy          37 (-0.207253400000000,7.959110633897150E-003)
 energy          38 (-0.194302133333333,7.959110633897150E-003)
 energy          39 (-0.181350866666667,7.959110633897150E-003)
 energy          40 (-0.168399600000000,7.959110633897150E-003)
 energy          41 (-0.155448333333333,7.959110633897150E-003)
 energy          42 (-0.142497066666667,7.959110633897150E-003)
 energy          43 (-0.129545800000000,7.959110633897150E-003)
 energy          44 (-0.116594533333333,7.959110633897150E-003)
 energy          45 (-0.103643266666667,7.959110633897150E-003)
 energy          46 (-9.069199999999999E-002,7.959110633897150E-003)
 energy          47 (-7.774073333333331E-002,7.959110633897150E-003)
 energy          48 (-6.478946666666663E-002,7.959110633897150E-003)
 energy          49 (-5.183820000000006E-002,7.959110633897150E-003)
 energy          50 (-3.888693333333337E-002,7.959110633897150E-003)
 energy          51 (-2.593566666666669E-002,7.959110633897150E-003)
 energy          52 (-1.298440000000001E-002,7.959110633897150E-003)
 energy          53 (-3.313333333332391E-005,7.959110633897150E-003)
 energy          54 (1.291813333333336E-002,7.959110633897150E-003)
 energy          55 (2.586940000000004E-002,7.959110633897150E-003)
 energy          56 (3.882066666666661E-002,7.959110633897150E-003)
 energy          57 (5.177193333333330E-002,7.959110633897150E-003)
 energy          58 (6.472319999999998E-002,7.959110633897150E-003)
 energy          59 (7.767446666666666E-002,7.959110633897150E-003)
 energy          60 (9.062573333333335E-002,7.959110633897150E-003)
 energy          61 (0.103577000000000,7.959110633897150E-003)
 atom           3
 energy           1 (-0.673499000000000,7.959110633897150E-003)
 energy           2 (-0.660547733333333,7.959110633897150E-003)
 energy           3 (-0.647596466666667,7.959110633897150E-003)
 energy           4 (-0.634645200000000,7.959110633897150E-003)
 energy           5 (-0.621693933333333,7.959110633897150E-003)
 energy           6 (-0.608742666666667,7.959110633897150E-003)
 energy           7 (-0.595791400000000,7.959110633897150E-003)
 energy           8 (-0.582840133333333,7.959110633897150E-003)
 energy           9 (-0.569888866666667,7.959110633897150E-003)
 energy          10 (-0.556937600000000,7.959110633897150E-003)
 energy          11 (-0.543986333333333,7.959110633897150E-003)
 energy          12 (-0.531035066666667,7.959110633897150E-003)
 energy          13 (-0.518083800000000,7.959110633897150E-003)
 energy          14 (-0.505132533333333,7.959110633897150E-003)
 energy          15 (-0.492181266666667,7.959110633897150E-003)
 energy          16 (-0.479230000000000,7.959110633897150E-003)
 energy          17 (-0.466278733333333,7.959110633897150E-003)
 energy          18 (-0.453327466666667,7.959110633897150E-003)
 energy          19 (-0.440376200000000,7.959110633897150E-003)
 energy          20 (-0.427424933333333,7.959110633897150E-003)
 energy          21 (-0.414473666666667,7.959110633897150E-003)
 energy          22 (-0.401522400000000,7.959110633897150E-003)
 energy          23 (-0.388571133333333,7.959110633897150E-003)
 energy          24 (-0.375619866666667,7.959110633897150E-003)
 energy          25 (-0.362668600000000,7.959110633897150E-003)
 energy          26 (-0.349717333333333,7.959110633897150E-003)
 energy          27 (-0.336766066666667,7.959110633897150E-003)
 energy          28 (-0.323814800000000,7.959110633897150E-003)
 energy          29 (-0.310863533333333,7.959110633897150E-003)
 energy          30 (-0.297912266666667,7.959110633897150E-003)
 energy          31 (-0.284961000000000,7.959110633897150E-003)
 energy          32 (-0.272009733333333,7.959110633897150E-003)
 energy          33 (-0.259058466666667,7.959110633897150E-003)
 energy          34 (-0.246107200000000,7.959110633897150E-003)
 energy          35 (-0.233155933333333,7.959110633897150E-003)
 energy          36 (-0.220204666666667,7.959110633897150E-003)
 energy          37 (-0.207253400000000,7.959110633897150E-003)
 energy          38 (-0.194302133333333,7.959110633897150E-003)
 energy          39 (-0.181350866666667,7.959110633897150E-003)
 energy          40 (-0.168399600000000,7.959110633897150E-003)
 energy          41 (-0.155448333333333,7.959110633897150E-003)
 energy          42 (-0.142497066666667,7.959110633897150E-003)
 energy          43 (-0.129545800000000,7.959110633897150E-003)
 energy          44 (-0.116594533333333,7.959110633897150E-003)
 energy          45 (-0.103643266666667,7.959110633897150E-003)
 energy          46 (-9.069199999999999E-002,7.959110633897150E-003)
 energy          47 (-7.774073333333331E-002,7.959110633897150E-003)
 energy          48 (-6.478946666666663E-002,7.959110633897150E-003)
 energy          49 (-5.183820000000006E-002,7.959110633897150E-003)
 energy          50 (-3.888693333333337E-002,7.959110633897150E-003)
 energy          51 (-2.593566666666669E-002,7.959110633897150E-003)
 energy          52 (-1.298440000000001E-002,7.959110633897150E-003)
 energy          53 (-3.313333333332391E-005,7.959110633897150E-003)
 energy          54 (1.291813333333336E-002,7.959110633897150E-003)
 energy          55 (2.586940000000004E-002,7.959110633897150E-003)
 energy          56 (3.882066666666661E-002,7.959110633897150E-003)
 energy          57 (5.177193333333330E-002,7.959110633897150E-003)
 energy          58 (6.472319999999998E-002,7.959110633897150E-003)
 energy          59 (7.767446666666666E-002,7.959110633897150E-003)
 energy          60 (9.062573333333335E-002,7.959110633897150E-003)
 energy          61 (0.103577000000000,7.959110633897150E-003)
 atom           3
 energy           1 (-0.673499000000000,7.959110633897150E-003)
 energy           2 (-0.660547733333333,7.959110633897150E-003)
 energy           3 (-0.647596466666667,7.959110633897150E-003)
 energy           4 (-0.634645200000000,7.959110633897150E-003)
 energy           5 (-0.621693933333333,7.959110633897150E-003)
 energy           6 (-0.608742666666667,7.959110633897150E-003)
 energy           7 (-0.595791400000000,7.959110633897150E-003)
 energy           8 (-0.582840133333333,7.959110633897150E-003)
 energy           9 (-0.569888866666667,7.959110633897150E-003)
 energy          10 (-0.556937600000000,7.959110633897150E-003)
 energy          11 (-0.543986333333333,7.959110633897150E-003)
 energy          12 (-0.531035066666667,7.959110633897150E-003)
 energy          13 (-0.518083800000000,7.959110633897150E-003)
 energy          14 (-0.505132533333333,7.959110633897150E-003)
 energy          15 (-0.492181266666667,7.959110633897150E-003)
 energy          16 (-0.479230000000000,7.959110633897150E-003)
 energy          17 (-0.466278733333333,7.959110633897150E-003)
 energy          18 (-0.453327466666667,7.959110633897150E-003)
 energy          19 (-0.440376200000000,7.959110633897150E-003)
 energy          20 (-0.427424933333333,7.959110633897150E-003)
 energy          21 (-0.414473666666667,7.959110633897150E-003)
 energy          22 (-0.401522400000000,7.959110633897150E-003)
 energy          23 (-0.388571133333333,7.959110633897150E-003)
 energy          24 (-0.375619866666667,7.959110633897150E-003)
 energy          25 (-0.362668600000000,7.959110633897150E-003)
 energy          26 (-0.349717333333333,7.959110633897150E-003)
 energy          27 (-0.336766066666667,7.959110633897150E-003)
 energy          28 (-0.323814800000000,7.959110633897150E-003)
 energy          29 (-0.310863533333333,7.959110633897150E-003)
 energy          30 (-0.297912266666667,7.959110633897150E-003)
 energy          31 (-0.284961000000000,7.959110633897150E-003)
 energy          32 (-0.272009733333333,7.959110633897150E-003)
 energy          33 (-0.259058466666667,7.959110633897150E-003)
 energy          34 (-0.246107200000000,7.959110633897150E-003)
 energy          35 (-0.233155933333333,7.959110633897150E-003)
 energy          36 (-0.220204666666667,7.959110633897150E-003)
 energy          37 (-0.207253400000000,7.959110633897150E-003)
 energy          38 (-0.194302133333333,7.959110633897150E-003)
 energy          39 (-0.181350866666667,7.959110633897150E-003)
 energy          40 (-0.168399600000000,7.959110633897150E-003)
 energy          41 (-0.155448333333333,7.959110633897150E-003)
 energy          42 (-0.142497066666667,7.959110633897150E-003)
 energy          43 (-0.129545800000000,7.959110633897150E-003)
 energy          44 (-0.116594533333333,7.959110633897150E-003)
 energy          45 (-0.103643266666667,7.959110633897150E-003)
 energy          46 (-9.069199999999999E-002,7.959110633897150E-003)
 energy          47 (-7.774073333333331E-002,7.959110633897150E-003)
 energy          48 (-6.478946666666663E-002,7.959110633897150E-003)
 energy          49 (-5.183820000000006E-002,7.959110633897150E-003)
 energy          50 (-3.888693333333337E-002,7.959110633897150E-003)
 energy          51 (-2.593566666666669E-002,7.959110633897150E-003)
 energy          52 (-1.298440000000001E-002,7.959110633897150E-003)
 energy          53 (-3.313333333332391E-005,7.959110633897150E-003)
 energy          54 (1.291813333333336E-002,7.959110633897150E-003)
 energy          55 (2.586940000000004E-002,7.959110633897150E-003)
 energy          56 (3.882066666666661E-002,7.959110633897150E-003)
 energy          57 (5.177193333333330E-002,7.959110633897150E-003)
 energy          58 (6.472319999999998E-002,7.959110633897150E-003)
 energy          59 (7.767446666666666E-002,7.959110633897150E-003)
 energy          60 (9.062573333333335E-002,7.959110633897150E-003)
 energy          61 (0.103577000000000,7.959110633897150E-003)
 atom           4
 energy           1 (-0.673499000000000,7.959110633897150E-003)
 energy           2 (-0.660547733333333,7.959110633897150E-003)
 energy           3 (-0.647596466666667,7.959110633897150E-003)
 energy           4 (-0.634645200000000,7.959110633897150E-003)
 energy           5 (-0.621693933333333,7.959110633897150E-003)
 energy           6 (-0.608742666666667,7.959110633897150E-003)
 energy           7 (-0.595791400000000,7.959110633897150E-003)
 energy           8 (-0.582840133333333,7.959110633897150E-003)
 energy           9 (-0.569888866666667,7.959110633897150E-003)
 energy          10 (-0.556937600000000,7.959110633897150E-003)
 energy          11 (-0.543986333333333,7.959110633897150E-003)
 energy          12 (-0.531035066666667,7.959110633897150E-003)
 energy          13 (-0.518083800000000,7.959110633897150E-003)
 energy          14 (-0.505132533333333,7.959110633897150E-003)
 energy          15 (-0.492181266666667,7.959110633897150E-003)
 energy          16 (-0.479230000000000,7.959110633897150E-003)
 energy          17 (-0.466278733333333,7.959110633897150E-003)
 energy          18 (-0.453327466666667,7.959110633897150E-003)
 energy          19 (-0.440376200000000,7.959110633897150E-003)
 energy          20 (-0.427424933333333,7.959110633897150E-003)
 energy          21 (-0.414473666666667,7.959110633897150E-003)
 energy          22 (-0.401522400000000,7.959110633897150E-003)
 energy          23 (-0.388571133333333,7.959110633897150E-003)
 energy          24 (-0.375619866666667,7.959110633897150E-003)
 energy          25 (-0.362668600000000,7.959110633897150E-003)
 energy          26 (-0.349717333333333,7.959110633897150E-003)
 energy          27 (-0.336766066666667,7.959110633897150E-003)
 energy          28 (-0.323814800000000,7.959110633897150E-003)
 energy          29 (-0.310863533333333,7.959110633897150E-003)
 energy          30 (-0.297912266666667,7.959110633897150E-003)
 energy          31 (-0.284961000000000,7.959110633897150E-003)
 energy          32 (-0.272009733333333,7.959110633897150E-003)
 energy          33 (-0.259058466666667,7.959110633897150E-003)
 energy          34 (-0.246107200000000,7.959110633897150E-003)
 energy          35 (-0.233155933333333,7.959110633897150E-003)
 energy          36 (-0.220204666666667,7.959110633897150E-003)
 energy          37 (-0.207253400000000,7.959110633897150E-003)
 energy          38 (-0.194302133333333,7.959110633897150E-003)
 energy          39 (-0.181350866666667,7.959110633897150E-003)
 energy          40 (-0.168399600000000,7.959110633897150E-003)
 energy          41 (-0.155448333333333,7.959110633897150E-003)
 energy          42 (-0.142497066666667,7.959110633897150E-003)
 energy          43 (-0.129545800000000,7.959110633897150E-003)
 energy          44 (-0.116594533333333,7.959110633897150E-003)
 energy          45 (-0.103643266666667,7.959110633897150E-003)
 energy          46 (-9.069199999999999E-002,7.959110633897150E-003)
 energy          47 (-7.774073333333331E-002,7.959110633897150E-003)
 energy          48 (-6.478946666666663E-002,7.959110633897150E-003)
 energy          49 (-5.183820000000006E-002,7.959110633897150E-003)
 energy          50 (-3.888693333333337E-002,7.959110633897150E-003)
 energy          51 (-2.593566666666669E-002,7.959110633897150E-003)
 energy          52 (-1.298440000000001E-002,7.959110633897150E-003)
 energy          53 (-3.313333333332391E-005,7.959110633897150E-003)
 energy          54 (1.291813333333336E-002,7.959110633897150E-003)
 energy          55 (2.586940000000004E-002,7.959110633897150E-003)
 energy          56 (3.882066666666661E-002,7.959110633897150E-003)
 energy          57 (5.177193333333330E-002,7.959110633897150E-003)
 energy          58 (6.472319999999998E-002,7.959110633897150E-003)
 energy          59 (7.767446666666666E-002,7.959110633897150E-003)
 energy          60 (9.062573333333335E-002,7.959110633897150E-003)
 energy          61 (0.103577000000000,7.959110633897150E-003)
 atom           4
 energy           1 (-0.673499000000000,7.959110633897150E-003)
 energy           2 (-0.660547733333333,7.959110633897150E-003)
 energy           3 (-0.647596466666667,7.959110633897150E-003)
 energy           4 (-0.634645200000000,7.959110633897150E-003)
 energy           5 (-0.621693933333333,7.959110633897150E-003)
 energy           6 (-0.608742666666667,7.959110633897150E-003)
 energy           7 (-0.595791400000000,7.959110633897150E-003)
 energy           8 (-0.582840133333333,7.959110633897150E-003)
 energy           9 (-0.569888866666667,7.959110633897150E-003)
 energy          10 (-0.556937600000000,7.959110633897150E-003)
 energy          11 (-0.543986333333333,7.959110633897150E-003)
 energy          12 (-0.531035066666667,7.959110633897150E-003)
 energy          13 (-0.518083800000000,7.959110633897150E-003)
 energy          14 (-0.505132533333333,7.959110633897150E-003)
 energy          15 (-0.492181266666667,7.959110633897150E-003)
 energy          16 (-0.479230000000000,7.959110633897150E-003)
 energy          17 (-0.466278733333333,7.959110633897150E-003)
 energy          18 (-0.453327466666667,7.959110633897150E-003)
 energy          19 (-0.440376200000000,7.959110633897150E-003)
 energy          20 (-0.427424933333333,7.959110633897150E-003)
 energy          21 (-0.414473666666667,7.959110633897150E-003)
 energy          22 (-0.401522400000000,7.959110633897150E-003)
 energy          23 (-0.388571133333333,7.959110633897150E-003)
 energy          24 (-0.375619866666667,7.959110633897150E-003)
 energy          25 (-0.362668600000000,7.959110633897150E-003)
 energy          26 (-0.349717333333333,7.959110633897150E-003)
 energy          27 (-0.336766066666667,7.959110633897150E-003)
 energy          28 (-0.323814800000000,7.959110633897150E-003)
 energy          29 (-0.310863533333333,7.959110633897150E-003)
 energy          30 (-0.297912266666667,7.959110633897150E-003)
 energy          31 (-0.284961000000000,7.959110633897150E-003)
 energy          32 (-0.272009733333333,7.959110633897150E-003)
 energy          33 (-0.259058466666667,7.959110633897150E-003)
 energy          34 (-0.246107200000000,7.959110633897150E-003)
 energy          35 (-0.233155933333333,7.959110633897150E-003)
 energy          36 (-0.220204666666667,7.959110633897150E-003)
 energy          37 (-0.207253400000000,7.959110633897150E-003)
 energy          38 (-0.194302133333333,7.959110633897150E-003)
 energy          39 (-0.181350866666667,7.959110633897150E-003)
 energy          40 (-0.168399600000000,7.959110633897150E-003)
 energy          41 (-0.155448333333333,7.959110633897150E-003)
 energy          42 (-0.142497066666667,7.959110633897150E-003)
 energy          43 (-0.129545800000000,7.959110633897150E-003)
 energy          44 (-0.116594533333333,7.959110633897150E-003)
 energy          45 (-0.103643266666667,7.959110633897150E-003)
 energy          46 (-9.069199999999999E-002,7.959110633897150E-003)
 energy          47 (-7.774073333333331E-002,7.959110633897150E-003)
 energy          48 (-6.478946666666663E-002,7.959110633897150E-003)
 energy          49 (-5.183820000000006E-002,7.959110633897150E-003)
 energy          50 (-3.888693333333337E-002,7.959110633897150E-003)
 energy          51 (-2.593566666666669E-002,7.959110633897150E-003)
 energy          52 (-1.298440000000001E-002,7.959110633897150E-003)
 energy          53 (-3.313333333332391E-005,7.959110633897150E-003)
 energy          54 (1.291813333333336E-002,7.959110633897150E-003)
 energy          55 (2.586940000000004E-002,7.959110633897150E-003)
 energy          56 (3.882066666666661E-002,7.959110633897150E-003)
 energy          57 (5.177193333333330E-002,7.959110633897150E-003)
 energy          58 (6.472319999999998E-002,7.959110633897150E-003)
 energy          59 (7.767446666666666E-002,7.959110633897150E-003)
 energy          60 (9.062573333333335E-002,7.959110633897150E-003)
 energy          61 (0.103577000000000,7.959110633897150E-003)
 
##############################################################################
               l-decomposed valence charges and magnetic moments
##############################################################################
 
   ATOM        Ne spin dn  Ne spin up    m_spin 
   ================================================= 
      1   s =  0.23544310  0.23544310    0.0000
          p =  0.16517488  0.16517488    0.0000
          d =  4.62428489  4.62428489    0.0000
          ns   0.00000000  0.00000000    0.0000
          ------------------------------------
          TOT  5.02490287  5.02490287    0.0000
                          10.04980574
   =========================================== 
      2   s =  0.23544310  0.23544310    0.0000
          p =  0.16517488  0.16517488    0.0000
          d =  4.62428489  4.62428489    0.0000
          ns   0.00000000  0.00000000    0.0000
          ------------------------------------
          TOT  5.02490287  5.02490287    0.0000
                          10.04980574
   =========================================== 
      3   s =  0.23544310  0.23544310    0.0000
          p =  0.16517488  0.16517488    0.0000
          d =  4.62428489  4.62428489    0.0000
          ns   0.00000000  0.00000000    0.0000
          ------------------------------------
          TOT  5.02490287  5.02490287    0.0000
                          10.04980574
   =========================================== 
      4   s =  0.23544310  0.23544310    0.0000
          p =  0.16517488  0.16517488    0.0000
          d =  4.62428489  4.62428489    0.0000
          ns   0.00000000  0.00000000    0.0000
          ------------------------------------
          TOT  5.02490287  5.02490287    0.0000
                          10.04980574
 
##############################################################################
 
 Sum of valence charges of atoms (local summation)   40.1992229730189     
===============================================================================
                              < KKR1c finished >
===============================================================================


*******************************************************************************
                   ****** ITERATION :   1 OUT OF   1 ******
*******************************************************************************

  Atom    1 charge in wigner seitz sphere = 10.049806
       spin moment in wigner seitz sphere =  0.000000
  =============================================================================
  Atom    2 charge in wigner seitz sphere = 10.049806
       spin moment in wigner seitz sphere =  0.000000
  =============================================================================
  Atom    3 charge in wigner seitz sphere = 10.049806
       spin moment in wigner seitz sphere =  0.000000
  =============================================================================
  Atom    4 charge in wigner seitz sphere = 10.049806
       spin moment in wigner seitz sphere =  0.000000
 
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   1 charge neutrality in unit cell =  -147.800777
                    TOTAL mag. moment in unit cell =     0.000000
 
                old E Fermi   0.1035770000 Delta E_F =  -0.50000000E-01
                new E FERMI   0.1535770000  DOS(E_F) =     7.537613
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++

===============================================================================
                   MADELUNG POTENTIALS (spherically averaged) 

                          ATOM   Delta_Q       VMAD
                         ------------------------------
                            1  -36.950194     0.000000
                            2  -36.950194     0.000000
                            3  -36.950194     0.000000
                            4  -36.950194     0.000000
 ICC in VMADELBLK           0
                         ------------------------------

===============================================================================
 in espcb:           1           0           1           1
 in espcb:           2           0           1           1
 in espcb:           3           0           1           1
 in espcb:           4           0           1           1
 in espcb:           5           1           1           1
 in espcb:           6           1           1           1
 in espcb:           7           1           1           1
 in espcb:           8           2           1           1
 in espcb:           1           0           2           1
 in espcb:           2           0           2           1
 in espcb:           3           0           2           1
 in espcb:           4           0           2           1
 in espcb:           5           1           2           1
 in espcb:           6           1           2           1
 in espcb:           7           1           2           1
 in espcb:           8           2           2           1
 in espcb:           1           0           3           2
 in espcb:           2           0           3           2
 in espcb:           3           0           3           2
 in espcb:           4           0           3           2
 in espcb:           5           1           3           2
 in espcb:           6           1           3           2
 in espcb:           7           1           3           2
 in espcb:           8           2           3           2
 in espcb:           1           0           4           2
 in espcb:           2           0           4           2
 in espcb:           3           0           4           2
 in espcb:           4           0           4           2
 in espcb:           5           1           4           2
 in espcb:           6           1           4           2
 in espcb:           7           1           4           2
 in espcb:           8           2           4           2
 in espcb:           1           0           5           3
 in espcb:           2           0           5           3
 in espcb:           3           0           5           3
 in espcb:           4           0           5           3
 in espcb:           5           1           5           3
 in espcb:           6           1           5           3
 in espcb:           7           1           5           3
 in espcb:           8           2           5           3
 in espcb:           1           0           6           3
 in espcb:           2           0           6           3
 in espcb:           3           0           6           3
 in espcb:           4           0           6           3
 in espcb:           5           1           6           3
 in espcb:           6           1           6           3
 in espcb:           7           1           6           3
 in espcb:           8           2           6           3
 in espcb:           1           0           7           4
 in espcb:           2           0           7           4
 in espcb:           3           0           7           4
 in espcb:           4           0           7           4
 in espcb:           5           1           7           4
 in espcb:           6           1           7           4
 in espcb:           7           1           7           4
 in espcb:           8           2           7           4
 in espcb:           1           0           8           4
 in espcb:           2           0           8           4
 in espcb:           3           0           8           4
 in espcb:           4           0           8           4
 in espcb:           5           1           8           4
 in espcb:           6           1           8           4
 in espcb:           7           1           8           4
 in espcb:           8           2           8           4
  SPHERE : read LEBEDEV mesh
 Including cutoff of vxc for small density
 Including cutoff of vxc for small density
 Including cutoff of vxc for small density
 Including cutoff of vxc for small density
  VOL INT.   126.320441426  VAV INT. -3257.774129003  VMT ZERO    25.789762070
===============================================================================

 MIXSTR  0.000000000000000E+000
      rms-error for atom  1 :v+ + v- =  1.8830D+01  ,  v+ - v- =  0.0000D+00
      rms-error for atom  2 :v+ + v- =  1.8830D+01  ,  v+ - v- =  0.0000D+00
      rms-error for atom  3 :v+ + v- =  1.8830D+01  ,  v+ - v- =  0.0000D+00
      rms-error for atom  4 :v+ + v- =  1.8830D+01  ,  v+ - v- =  0.0000D+00
-------------------------------------------------------------------------------

      ITERATION   1 average rms-error : v+ + v- =  1.8830D+01
                                        v+ - v- =  0.0000D+00
-------------------------------------------------------------------------------
                    mixing factor used :     0.00D+00
===============================================================================

================================ TOTAL ENERGIES ===============================

   Total energies atom   1
   -----------------------
     single particle energies  spin down   
         core   contribution :  s = -2111.69275300 p =  -852.82701360
                                d =  -130.60029000
       valence  contribution :  s =     1.89719556 p =    -0.00104305
                                d =    -0.07258462
                                ns      0.00000000
     single particle energies  spin  up    
         core   contribution :  s = -2111.69275300 p =  -852.82701360
                                d =  -130.60029000
       valence  contribution :  s =     1.89719556 p =    -0.00104305
                                d =    -0.07258462
                                ns      0.00000000
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -6186.59297743
                                   band energy per atom :    3.6471357730

     coulomb  contribution :   0     64.28945604  1      0.00000000
                               2      0.00000000  3      0.00000000
                               4      0.00002654
     --------------------------------------------------------------------
     tot. coulomb contribution :     64.28948258

     ex.-cor. contribution :   0    -10.87857947  1      0.00000000
                               2     -0.00000000  3      0.00000000
                               4     -0.00004986
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :    -10.87862932

     eff. pot. contribution     :   -753.85122817
     total double counting contribution                 :   -700.44037492

   Total contribution of atom  1 = -6887.03335234
   ----------------------------------------------------------------------
   Total energies atom   2
   -----------------------
     single particle energies  spin down   
         core   contribution :  s = -2111.69275300 p =  -852.82701360
                                d =  -130.60029000
       valence  contribution :  s =     1.89719556 p =    -0.00104305
                                d =    -0.07258462
                                ns      0.00000000
     single particle energies  spin  up    
         core   contribution :  s = -2111.69275300 p =  -852.82701360
                                d =  -130.60029000
       valence  contribution :  s =     1.89719556 p =    -0.00104305
                                d =    -0.07258462
                                ns      0.00000000
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -6186.59297743
                                   band energy per atom :    3.6471357730

     coulomb  contribution :   0     64.28945604  1      0.00000000
                               2      0.00000000  3      0.00000000
                               4      0.00002654
     --------------------------------------------------------------------
     tot. coulomb contribution :     64.28948258

     ex.-cor. contribution :   0    -10.87857947  1      0.00000000
                               2     -0.00000000  3      0.00000000
                               4     -0.00004986
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :    -10.87862932

     eff. pot. contribution     :   -753.85122817
     total double counting contribution                 :   -700.44037492

   Total contribution of atom  2 = -6887.03335234
   ----------------------------------------------------------------------
   Total energies atom   3
   -----------------------
     single particle energies  spin down   
         core   contribution :  s = -2111.69275300 p =  -852.82701360
                                d =  -130.60029000
       valence  contribution :  s =     1.89719556 p =    -0.00104305
                                d =    -0.07258462
                                ns      0.00000000
     single particle energies  spin  up    
         core   contribution :  s = -2111.69275300 p =  -852.82701360
                                d =  -130.60029000
       valence  contribution :  s =     1.89719556 p =    -0.00104305
                                d =    -0.07258462
                                ns      0.00000000
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -6186.59297743
                                   band energy per atom :    3.6471357730

     coulomb  contribution :   0     64.28945604  1      0.00000000
                               2      0.00000000  3      0.00000000
                               4      0.00002654
     --------------------------------------------------------------------
     tot. coulomb contribution :     64.28948258

     ex.-cor. contribution :   0    -10.87857947  1      0.00000000
                               2     -0.00000000  3     -0.00000000
                               4     -0.00004986
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :    -10.87862932

     eff. pot. contribution     :   -753.85122817
     total double counting contribution                 :   -700.44037492

   Total contribution of atom  3 = -6887.03335234
   ----------------------------------------------------------------------
   Total energies atom   4
   -----------------------
     single particle energies  spin down   
         core   contribution :  s = -2111.69275300 p =  -852.82701360
                                d =  -130.60029000
       valence  contribution :  s =     1.89719556 p =    -0.00104305
                                d =    -0.07258462
                                ns      0.00000000
     single particle energies  spin  up    
         core   contribution :  s = -2111.69275300 p =  -852.82701360
                                d =  -130.60029000
       valence  contribution :  s =     1.89719556 p =    -0.00104305
                                d =    -0.07258462
                                ns      0.00000000
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -6186.59297743
                                   band energy per atom :    3.6471357730

     coulomb  contribution :   0     64.28945604  1      0.00000000
                               2      0.00000000  3      0.00000000
                               4      0.00002654
     --------------------------------------------------------------------
     tot. coulomb contribution :     64.28948258

     ex.-cor. contribution :   0    -10.87857947  1      0.00000000
                               2     -0.00000000  3      0.00000000
                               4     -0.00004986
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :    -10.87862932

     eff. pot. contribution     :   -753.85122817
     total double counting contribution                 :   -700.44037492

   Total contribution of atom  4 = -6887.03335234
   ----------------------------------------------------------------------
                                   sum of band energies :   14.5885430922
   ----------------------------------------------------------------------

   ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
               TOTAL ENERGY in ryd. :           -27548.13340937
                                eV  :          -374814.39354127
   ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
