# serial: kkrjm_v2.2-22-g4f8f5ff_openmp_20171208160428
 atom:            1
 CALCTMAT: IE=           1  ATOM:           1
 energy:           1  (-0.600000000000000,2.511614065458324E-002)
 Born           0   686.079125123516
 Born           1  1.889746549260167E-002
 Born           2  3.085433775030918E-005
 CALCTMAT: IE=           2  ATOM:           1
 energy:           2  (-0.600000000000000,0.111427548874560)
 Born           0   686.401228291114
 Born           1  1.885398467001680E-002
 Born           2  3.061046101897918E-005
 CALCTMAT: IE=           3  ATOM:           1
 energy:           3  (-0.600000000000000,0.197738957094537)
 Born           0   687.125921153809
 Born           1  1.882139005381187E-002
 Born           2  3.038451910180078E-005
 CALCTMAT: IE=           4  ATOM:           1
 energy:           4  (-0.598721413022983,0.222855097749120)
 Born           0   686.951727917502
 Born           1  1.880225436376221E-002
 Born           2  3.030346340856529E-005
 CALCTMAT: IE=           5  ATOM:           1
 energy:           5  (-0.593276313934041,0.222855097749120)
 Born           0   684.997929462627
 Born           1  1.875254001812222E-002
 Born           2  3.022371177515644E-005
 CALCTMAT: IE=           6  ATOM:           1
 energy:           6  (-0.583533535725625,0.222855097749120)
 Born           0   681.512062399622
 Born           1  1.866380879781690E-002
 Born           2  3.008136881818557E-005
 CALCTMAT: IE=           7  ATOM:           1
 energy:           7  (-0.569581856247584,0.222855097749120)
 Born           0   676.542571110626
 Born           1  1.853723763137374E-002
 Born           2  2.987831927980021E-005
 CALCTMAT: IE=           8  ATOM:           1
 energy:           8  (-0.551551269439892,0.222855097749120)
 Born           0   670.158821548294
 Born           1  1.837451435911394E-002
 Born           2  2.961726153551572E-005
 CALCTMAT: IE=           9  ATOM:           1
 energy:           9  (-0.529610057386161,0.222855097749120)
 Born           0   662.448771888549
 Born           1  1.817778182605720E-002
 Born           2  2.930161280037728E-005
 CALCTMAT: IE=          10  ATOM:           1
 energy:          10  (-0.503963057570187,0.222855097749120)
 Born           0   653.516793763107
 Born           1  1.794958641575240E-002
 Born           2  2.893542111514274E-005
 CALCTMAT: IE=          11  ATOM:           1
 energy:          11  (-0.474849720169990,0.222855097749120)
 Born           0   643.481221082322
 Born           1  1.769281995638991E-002
 Born           2  2.852326559372807E-005
 CALCTMAT: IE=          12  ATOM:           1
 energy:          12  (-0.442541864323405,0.222855097749120)
 Born           0   632.471685285323
 Born           1  1.741065615040056E-002
 Born           2  2.807014750897351E-005
 CALCTMAT: IE=          13  ATOM:           1
 energy:          13  (-0.407341137536717,0.222855097749120)
 Born           0   620.626334808476
 Born           1  1.710648365563464E-002
 Born           2  2.758137550090511E-005
 CALCTMAT: IE=          14  ATOM:           1
 energy:          14  (-0.369576198231919,0.222855097749120)
 Born           0   608.089042397751
 Born           1  1.678383812283907E-002
 Born           2  2.706244836686287E-005
 CALCTMAT: IE=          15  ATOM:           1
 energy:          15  (-0.329599646689373,0.222855097749120)
 Born           0   595.006702048150
 Born           1  1.644633555962573E-002
 Born           2  2.651893969216744E-005
 CALCTMAT: IE=          16  ATOM:           1
 energy:          16  (-0.287784732691086,0.222855097749120)
 Born           0   581.526711944915
 Born           1  1.609760955803539E-002
 Born           2  2.595638885523568E-005
 CALCTMAT: IE=          17  ATOM:           1
 energy:          17  (-0.244521870471940,0.222855097749120)
 Born           0   567.794732653714
 Born           1  1.574125547189831E-002
 Born           2  2.538020663861643E-005
 CALCTMAT: IE=          18  ATOM:           1
 energy:          18  (-0.200214993462277,0.222855097749120)
 Born           0   553.952801906391
 Born           1  1.538078603759546E-002
 Born           2  2.479561121958230E-005
 CALCTMAT: IE=          19  ATOM:           1
 energy:          19  (-0.155277782831252,0.222855097749120)
 Born           0   540.137876921212
 Born           1  1.501960567327222E-002
 Born           2  2.420762483477131E-005
 CALCTMAT: IE=          20  ATOM:           1
 energy:          20  (-0.110129805031425,0.222855097749120)
 Born           0   526.480852793096
 Born           1  1.466101387085017E-002
 Born           2  2.362117954007782E-005
 CALCTMAT: IE=          21  ATOM:           1
 energy:          21  (-6.519259440040018E-002,0.222855097749120)
 Born           0   513.106045820809
 Born           1  1.430824525697771E-002
 Born           2  2.304137209748994E-005
 CALCTMAT: IE=          22  ATOM:           1
 energy:          22  (-2.088571739073730E-002,0.222855097749120)
 Born           0   500.130996020395
 Born           1  1.396453014019785E-002
 Born           2  2.247379668140293E-005
 CALCTMAT: IE=          23  ATOM:           1
 energy:          23  (2.237714482840941E-002,0.222855097749120)
 Born           0   487.666241919004
 Born           1  1.363311368363818E-002
 Born           2  2.192467074509369E-005
 CALCTMAT: IE=          24  ATOM:           1
 energy:          24  (6.419205882669649E-002,0.222855097749120)
 Born           0   475.814620999512
 Born           1  1.331716558541509E-002
 Born           2  2.140044721773418E-005
 CALCTMAT: IE=          25  ATOM:           1
 energy:          25  (0.104168610369242,0.222855097749120)
 Born           0   464.669907458029
 Born           1  1.301960527520228E-002
 Born           2  2.090706270514767E-005
 CALCTMAT: IE=          26  ATOM:           1
 energy:          26  (0.141933549674040,0.222855097749120)
 Born           0   454.315135902862
 Born           1  1.274295348794475E-002
 Born           2  2.044935751568749E-005
 CALCTMAT: IE=          27  ATOM:           1
 energy:          27  (0.177134276460728,0.222855097749120)
 Born           0   444.821272887116
 Born           1  1.248927689216483E-002
 Born           2  2.003094289767960E-005
 CALCTMAT: IE=          28  ATOM:           1
 energy:          28  (0.209442132307313,0.222855097749120)
 Born           0   436.246724866911
 Born           1  1.226020755102544E-002
 Born           2  1.965437133183077E-005
 CALCTMAT: IE=          29  ATOM:           1
 energy:          29  (0.238555469707510,0.222855097749120)
 Born           0   428.637776269525
 Born           1  1.205699601224866E-002
 Born           2  1.932138635804822E-005
 CALCTMAT: IE=          30  ATOM:           1
 energy:          30  (0.264202469523484,0.222855097749120)
 Born           0   422.029760377143
 Born           1  1.188057313309522E-002
 Born           2  1.903314364675674E-005
 CALCTMAT: IE=          31  ATOM:           1
 energy:          31  (0.286143681577216,0.222855097749120)
 Born           0   416.448661688218
 Born           1  1.173161075879241E-002
 Born           2  1.879038078544811E-005
 CALCTMAT: IE=          32  ATOM:           1
 energy:          32  (0.304174268384907,0.222855097749120)
 Born           0   411.912866812190
 Born           1  1.161057745799150E-002
 Born           2  1.859354449205417E-005
 CALCTMAT: IE=          33  ATOM:           1
 energy:          33  (0.318125947862948,0.222855097749120)
 Born           0   408.434844609113
 Born           1  1.151778722331580E-002
 Born           2  1.844288615446898E-005
 CALCTMAT: IE=          34  ATOM:           1
 energy:          34  (0.327868726071364,0.222855097749120)
 Born           0   406.022584519149
 Born           1  1.145343909567746E-002
 Born           2  1.833853162726970E-005
 CALCTMAT: IE=          35  ATOM:           1
 energy:          35  (0.333313825160306,0.222855097749120)
 Born           0   404.680356914689
 Born           1  1.141763754200686E-002
 Born           2  1.828051511693334E-005
 CALCTMAT: IE=          36  ATOM:           1
 energy:          36  (0.352394778694385,0.222855097749120)
 Born           0   400.010722357298
 Born           1  1.129309923269436E-002
 Born           2  1.807893971536110E-005
 CALCTMAT: IE=          37  ATOM:           1
 energy:          37  (0.413457681986974,0.222855097749120)
 Born           0   385.425010244382
 Born           1  1.090424265026256E-002
 Born           2  1.745185093148036E-005
 CALCTMAT: IE=          38  ATOM:           1
 energy:          38  (0.473193414749462,0.222855097749120)
 Born           0   371.690601137577
 Born           1  1.053823232732976E-002
 Born           2  1.686459395835152E-005
 CALCTMAT: IE=          39  ATOM:           1
 energy:          39  (0.486600228137323,0.206936876481326)
 Born           0   367.971723665336
 Born           1  1.043904616027818E-002
 Born           2  1.670968541873348E-005
 CALCTMAT: IE=          40  ATOM:           1
 energy:          40  (0.486600228137323,0.175100433945737)
 Born           0   366.545780112289
 Born           1  1.040066284562331E-002
 Born           2  1.665526658224007E-005
 CALCTMAT: IE=          41  ATOM:           1
 energy:          41  (0.486600228137323,0.143263991410149)
 Born           0   365.108294326282
 Born           1  1.036170168465820E-002
 Born           2  1.659911827276299E-005
 CALCTMAT: IE=          42  ATOM:           1
 energy:          42  (0.486600228137323,0.111427548874560)
 Born           0   363.656613321086
 Born           1  1.032207870124389E-002
 Born           2  1.654107422733173E-005
 CALCTMAT: IE=          43  ATOM:           1
 energy:          43  (0.486600228137323,7.959110633897150E-002)
 Born           0   362.187713663206
 Born           1  1.028170144030801E-002
 Born           2  1.648096176434691E-005
 CALCTMAT: IE=          44  ATOM:           1
 energy:          44  (0.486600228137323,4.775466380338290E-002)
 Born           0   360.698155216235
 Born           1  1.024046818949327E-002
 Born           2  1.641860238852204E-005
 CALCTMAT: IE=          45  ATOM:           1
 energy:          45  (0.486600228137323,1.591822126779430E-002)
 Born           0   359.184034675820
 Born           1  1.019826712900910E-002
 Born           2  1.635381207085076E-005
 atom:            1
 CALCTMAT: IE=           1  ATOM:           1
 energy:           1  (-0.600000000000000,2.511614065458324E-002)
 Born           0   686.079125124965
 Born           1  1.889746548970294E-002
 Born           2  3.085433777187261E-005
 CALCTMAT: IE=           2  ATOM:           1
 energy:           2  (-0.600000000000000,0.111427548874560)
 Born           0   686.401228292558
 Born           1  1.885398466713590E-002
 Born           2  3.061046104099252E-005
 CALCTMAT: IE=           3  ATOM:           1
 energy:           3  (-0.600000000000000,0.197738957094537)
 Born           0   687.125921155240
 Born           1  1.882139005091282E-002
 Born           2  3.038451913011119E-005
 CALCTMAT: IE=           4  ATOM:           1
 energy:           4  (-0.598721413022983,0.222855097749120)
 Born           0   686.951727918928
 Born           1  1.880225436086231E-002
 Born           2  3.030346341579260E-005
 CALCTMAT: IE=           5  ATOM:           1
 energy:           5  (-0.593276313934041,0.222855097749120)
 Born           0   684.997929464054
 Born           1  1.875254001525963E-002
 Born           2  3.022371181504525E-005
 CALCTMAT: IE=           6  ATOM:           1
 energy:           6  (-0.583533535725625,0.222855097749120)
 Born           0   681.512062401053
 Born           1  1.866380879493031E-002
 Born           2  3.008136882275102E-005
 CALCTMAT: IE=           7  ATOM:           1
 energy:           7  (-0.569581856247584,0.222855097749120)
 Born           0   676.542571112061
 Born           1  1.853723762852845E-002
 Born           2  2.987831932413913E-005
 CALCTMAT: IE=           8  ATOM:           1
 energy:           8  (-0.551551269439892,0.222855097749120)
 Born           0   670.158821549734
 Born           1  1.837451435628104E-002
 Born           2  2.961726153439346E-005
 CALCTMAT: IE=           9  ATOM:           1
 energy:           9  (-0.529610057386161,0.222855097749120)
 Born           0   662.448771889995
 Born           1  1.817778182328684E-002
 Born           2  2.930161281335856E-005
 CALCTMAT: IE=          10  ATOM:           1
 energy:          10  (-0.503963057570187,0.222855097749120)
 Born           0   653.516793764560
 Born           1  1.794958641300697E-002
 Born           2  2.893542114294859E-005
 CALCTMAT: IE=          11  ATOM:           1
 energy:          11  (-0.474849720169990,0.222855097749120)
 Born           0   643.481221083783
 Born           1  1.769281995372334E-002
 Born           2  2.852326560424817E-005
 CALCTMAT: IE=          12  ATOM:           1
 energy:          12  (-0.442541864323405,0.222855097749120)
 Born           0   632.471685286794
 Born           1  1.741065614774082E-002
 Born           2  2.807014753385955E-005
 CALCTMAT: IE=          13  ATOM:           1
 energy:          13  (-0.407341137536717,0.222855097749120)
 Born           0   620.626334809959
 Born           1  1.710648365305172E-002
 Born           2  2.758137549559682E-005
 CALCTMAT: IE=          14  ATOM:           1
 energy:          14  (-0.369576198231919,0.222855097749120)
 Born           0   608.089042399244
 Born           1  1.678383812028523E-002
 Born           2  2.706244837552061E-005
 CALCTMAT: IE=          15  ATOM:           1
 energy:          15  (-0.329599646689373,0.222855097749120)
 Born           0   595.006702049659
 Born           1  1.644633555713214E-002
 Born           2  2.651893970601095E-005
 CALCTMAT: IE=          16  ATOM:           1
 energy:          16  (-0.287784732691086,0.222855097749120)
 Born           0   581.526711946438
 Born           1  1.609760955561367E-002
 Born           2  2.595638884254411E-005
 CALCTMAT: IE=          17  ATOM:           1
 energy:          17  (-0.244521870471940,0.222855097749120)
 Born           0   567.794732655252
 Born           1  1.574125546953719E-002
 Born           2  2.538020662782355E-005
 CALCTMAT: IE=          18  ATOM:           1
 energy:          18  (-0.200214993462277,0.222855097749120)
 Born           0   553.952801907946
 Born           1  1.538078603527652E-002
 Born           2  2.479561123494217E-005
 CALCTMAT: IE=          19  ATOM:           1
 energy:          19  (-0.155277782831252,0.222855097749120)
 Born           0   540.137876922784
 Born           1  1.501960567099535E-002
 Born           2  2.420762483133325E-005
 CALCTMAT: IE=          20  ATOM:           1
 energy:          20  (-0.110129805031425,0.222855097749120)
 Born           0   526.480852794687
 Born           1  1.466101386864369E-002
 Born           2  2.362117955207601E-005
 CALCTMAT: IE=          21  ATOM:           1
 energy:          21  (-6.519259440040018E-002,0.222855097749120)
 Born           0   513.106045822419
 Born           1  1.430824525482561E-002
 Born           2  2.304137210785215E-005
 CALCTMAT: IE=          22  ATOM:           1
 energy:          22  (-2.088571739073730E-002,0.222855097749120)
 Born           0   500.130996022025
 Born           1  1.396453013808953E-002
 Born           2  2.247379671400481E-005
 CALCTMAT: IE=          23  ATOM:           1
 energy:          23  (2.237714482840941E-002,0.222855097749120)
 Born           0   487.666241920653
 Born           1  1.363311368160928E-002
 Born           2  2.192467075582054E-005
 CALCTMAT: IE=          24  ATOM:           1
 energy:          24  (6.419205882669649E-002,0.222855097749120)
 Born           0   475.814621001179
 Born           1  1.331716558342247E-002
 Born           2  2.140044723802278E-005
 CALCTMAT: IE=          25  ATOM:           1
 energy:          25  (0.104168610369242,0.222855097749120)
 Born           0   464.669907459714
 Born           1  1.301960527325130E-002
 Born           2  2.090706271301891E-005
 CALCTMAT: IE=          26  ATOM:           1
 energy:          26  (0.141933549674040,0.222855097749120)
 Born           0   454.315135904563
 Born           1  1.274295348604956E-002
 Born           2  2.044935750535286E-005
 CALCTMAT: IE=          27  ATOM:           1
 energy:          27  (0.177134276460728,0.222855097749120)
 Born           0   444.821272888831
 Born           1  1.248927689027969E-002
 Born           2  2.003094293535002E-005
 CALCTMAT: IE=          28  ATOM:           1
 energy:          28  (0.209442132307313,0.222855097749120)
 Born           0   436.246724868638
 Born           1  1.226020754919404E-002
 Born           2  1.965437135010362E-005
 CALCTMAT: IE=          29  ATOM:           1
 energy:          29  (0.238555469707510,0.222855097749120)
 Born           0   428.637776271261
 Born           1  1.205699601045201E-002
 Born           2  1.932138637631270E-005
 CALCTMAT: IE=          30  ATOM:           1
 energy:          30  (0.264202469523484,0.222855097749120)
 Born           0   422.029760378886
 Born           1  1.188057313134544E-002
 Born           2  1.903314365859330E-005
 CALCTMAT: IE=          31  ATOM:           1
 energy:          31  (0.286143681577216,0.222855097749120)
 Born           0   416.448661689967
 Born           1  1.173161075706541E-002
 Born           2  1.879038077723515E-005
 CALCTMAT: IE=          32  ATOM:           1
 energy:          32  (0.304174268384907,0.222855097749120)
 Born           0   411.912866813943
 Born           1  1.161057745628702E-002
 Born           2  1.859354449092434E-005
 CALCTMAT: IE=          33  ATOM:           1
 energy:          33  (0.318125947862948,0.222855097749120)
 Born           0   408.434844610870
 Born           1  1.151778722162097E-002
 Born           2  1.844288613850055E-005
 CALCTMAT: IE=          34  ATOM:           1
 energy:          34  (0.327868726071364,0.222855097749120)
 Born           0   406.022584520907
 Born           1  1.145343909398173E-002
 Born           2  1.833853161959769E-005
 CALCTMAT: IE=          35  ATOM:           1
 energy:          35  (0.333313825160306,0.222855097749120)
 Born           0   404.680356916448
 Born           1  1.141763754030929E-002
 Born           2  1.828051512106807E-005
 CALCTMAT: IE=          36  ATOM:           1
 energy:          36  (0.352394778694385,0.222855097749120)
 Born           0   400.010722359060
 Born           1  1.129309923101275E-002
 Born           2  1.807893971714629E-005
 CALCTMAT: IE=          37  ATOM:           1
 energy:          37  (0.413457681986974,0.222855097749120)
 Born           0   385.425010246149
 Born           1  1.090424264865989E-002
 Born           2  1.745185093567773E-005
 CALCTMAT: IE=          38  ATOM:           1
 energy:          38  (0.473193414749462,0.222855097749120)
 Born           0   371.690601139341
 Born           1  1.053823232578004E-002
 Born           2  1.686459397098713E-005
 CALCTMAT: IE=          39  ATOM:           1
 energy:          39  (0.486600228137323,0.206936876481326)
 Born           0   367.971723667121
 Born           1  1.043904615876753E-002
 Born           2  1.670968540753972E-005
 CALCTMAT: IE=          40  ATOM:           1
 energy:          40  (0.486600228137323,0.175100433945737)
 Born           0   366.545780114119
 Born           1  1.040066284408979E-002
 Born           2  1.665526660255533E-005
 CALCTMAT: IE=          41  ATOM:           1
 energy:          41  (0.486600228137323,0.143263991410149)
 Born           0   365.108294328157
 Born           1  1.036170168312228E-002
 Born           2  1.659911827726893E-005
 CALCTMAT: IE=          42  ATOM:           1
 energy:          42  (0.486600228137323,0.111427548874560)
 Born           0   363.656613323009
 Born           1  1.032207869973694E-002
 Born           2  1.654107423754092E-005
 CALCTMAT: IE=          43  ATOM:           1
 energy:          43  (0.486600228137323,7.959110633897150E-002)
 Born           0   362.187713665178
 Born           1  1.028170143880638E-002
 Born           2  1.648096177937454E-005
 CALCTMAT: IE=          44  ATOM:           1
 energy:          44  (0.486600228137323,4.775466380338290E-002)
 Born           0   360.698155218257
 Born           1  1.024046818798221E-002
 Born           2  1.641860241251406E-005
 CALCTMAT: IE=          45  ATOM:           1
 energy:          45  (0.486600228137323,1.591822126779430E-002)
 Born           0   359.184034677894
 Born           1  1.019826712752065E-002
 Born           2  1.635381208550709E-005
 atom:            2
 CALCTMAT: IE=           1  ATOM:           2
 energy:           1  (-0.600000000000000,2.511614065458324E-002)
 Born           0   689.506048285618
 Born           1  2.634530476851331E-002
 Born           2  1.084680748141774E-004
 CALCTMAT: IE=           2  ATOM:           2
 energy:           2  (-0.600000000000000,0.111427548874560)
 Born           0   689.819998590586
 Born           1  2.636913484319410E-002
 Born           2  1.087813947126403E-004
 CALCTMAT: IE=           3  ATOM:           2
 energy:           3  (-0.600000000000000,0.197738957094537)
 Born           0   690.526483084800
 Born           1  2.642586352254479E-002
 Born           2  1.094973407075225E-004
 CALCTMAT: IE=           4  ATOM:           2
 energy:           4  (-0.598721413022983,0.222855097749120)
 Born           0   690.345016819687
 Born           1  2.642982943054865E-002
 Born           2  1.096757457937604E-004
 CALCTMAT: IE=           5  ATOM:           2
 energy:           5  (-0.593276313934041,0.222855097749120)
 Born           0   688.390552896647
 Born           1  2.635153751953269E-002
 Born           2  1.092566487001365E-004
 CALCTMAT: IE=           6  ATOM:           2
 energy:           6  (-0.583533535725625,0.222855097749120)
 Born           0   684.903528416000
 Born           1  2.621173695318103E-002
 Born           2  1.085075391749679E-004
 CALCTMAT: IE=           7  ATOM:           2
 energy:           7  (-0.569581856247584,0.222855097749120)
 Born           0   679.932454923975
 Born           1  2.601217355853836E-002
 Born           2  1.074364876098682E-004
 CALCTMAT: IE=           8  ATOM:           2
 energy:           8  (-0.551551269439892,0.222855097749120)
 Born           0   673.546793988504
 Born           1  2.575535261818864E-002
 Born           2  1.060551120105386E-004
 CALCTMAT: IE=           9  ATOM:           2
 energy:           9  (-0.529610057386161,0.222855097749120)
 Born           0   665.834625720748
 Born           1  2.544445404968165E-002
 Born           2  1.043781853558869E-004
 CALCTMAT: IE=          10  ATOM:           2
 energy:          10  (-0.503963057570187,0.222855097749120)
 Born           0   656.900467467246
 Born           1  2.508325605141890E-002
 Born           2  1.024233215805160E-004
 CALCTMAT: IE=          11  ATOM:           2
 energy:          11  (-0.474849720169990,0.222855097749120)
 Born           0   646.862819478522
 Born           1  2.467605034693533E-002
 Born           2  1.002106669505788E-004
 CALCTMAT: IE=          12  ATOM:           2
 energy:          12  (-0.442541864323405,0.222855097749120)
 Born           0   635.851496316308
 Born           1  2.422755176640172E-002
 Born           2  9.776264060297616E-005
 CALCTMAT: IE=          13  ATOM:           2
 energy:          13  (-0.407341137536717,0.222855097749120)
 Born           0   624.004841671268
 Born           1  2.374280703245525E-002
 Born           2  9.510379971965778E-005
 CALCTMAT: IE=          14  ATOM:           2
 energy:          14  (-0.369576198231919,0.222855097749120)
 Born           0   611.466930008825
 Born           1  2.322710882747970E-002
 Born           2  9.226094489915945E-005
 CALCTMAT: IE=          15  ATOM:           2
 energy:          15  (-0.329599646689373,0.222855097749120)
 Born           0   598.384856475534
 Born           1  2.268592275382788E-002
 Born           2  8.926364306836606E-005
 CALCTMAT: IE=          16  ATOM:           2
 energy:          16  (-0.287784732691086,0.222855097749120)
 Born           0   584.906210870405
 Born           1  2.212483710007660E-002
 Born           2  8.614543540457349E-005
 CALCTMAT: IE=          17  ATOM:           2
 energy:          17  (-0.244521870471940,0.222855097749120)
 Born           0   571.176824040120
 Born           1  2.154954860541909E-002
 Born           2  8.294610165604217E-005
 CALCTMAT: IE=          18  ATOM:           2
 energy:          18  (-0.200214993462277,0.222855097749120)
 Born           0   557.338866755334
 Born           1  2.096590089210619E-002
 Born           2  7.971537357751463E-005
 CALCTMAT: IE=          19  ATOM:           2
 energy:          19  (-0.155277782831252,0.222855097749120)
 Born           0   543.529370403614
 Born           1  2.037999164026164E-002
 Born           2  7.651809809216288E-005
 CALCTMAT: IE=          20  ATOM:           2
 energy:          20  (-0.110129805031425,0.222855097749120)
 Born           0   529.879216816333
 Born           1  1.979834681003354E-002
 Born           2  7.343927488399192E-005
 CALCTMAT: IE=          21  ATOM:           2
 energy:          21  (-6.519259440040018E-002,0.222855097749120)
 Born           0   516.512587459348
 Born           1  1.922809985298688E-002
 Born           2  7.058384181393308E-005
 CALCTMAT: IE=          22  ATOM:           2
 energy:          22  (-2.088571739073730E-002,0.222855097749120)
 Born           0   503.546734500770
 Born           1  1.867699953317829E-002
 Born           2  6.806270077100100E-005
 CALCTMAT: IE=          23  ATOM:           2
 energy:          23  (2.237714482840941E-002,0.222855097749120)
 Born           0   491.091745627549
 Born           1  1.815299752363420E-002
 Born           2  6.596224695344030E-005
 CALCTMAT: IE=          24  ATOM:           2
 energy:          24  (6.419205882669649E-002,0.222855097749120)
 Born           0   479.249878936158
 Born           1  1.766336191900336E-002
 Born           2  6.431399519773172E-005
 CALCTMAT: IE=          25  ATOM:           2
 energy:          25  (0.104168610369242,0.222855097749120)
 Born           0   468.114285937736
 Born           1  1.721370595233283E-002
 Born           2  6.308945197601280E-005
 CALCTMAT: IE=          26  ATOM:           2
 energy:          26  (0.141933549674040,0.222855097749120)
 Born           0   457.767446306133
 Born           1  1.680747904586454E-002
 Born           2  6.222183638961393E-005
 CALCTMAT: IE=          27  ATOM:           2
 energy:          27  (0.177134276460728,0.222855097749120)
 Born           0   448.279934878681
 Born           1  1.644608691667327E-002
 Born           2  6.163332699725050E-005
 CALCTMAT: IE=          28  ATOM:           2
 energy:          28  (0.209442132307313,0.222855097749120)
 Born           0   439.709980621080
 Born           1  1.612939505441106E-002
 Born           2  6.125228224609778E-005
 CALCTMAT: IE=          29  ATOM:           2
 energy:          29  (0.238555469707510,0.222855097749120)
 Born           0   432.103906528916
 Born           1  1.585630573086726E-002
 Born           2  6.101961049119107E-005
 CALCTMAT: IE=          30  ATOM:           2
 energy:          30  (0.264202469523484,0.222855097749120)
 Born           0   425.497264985147
 Born           1  1.562523819441442E-002
 Born           2  6.088911514395030E-005
 CALCTMAT: IE=          31  ATOM:           2
 energy:          31  (0.286143681577216,0.222855097749120)
 Born           0   419.916383878155
 Born           1  1.543447014219452E-002
 Born           2  6.082566503863892E-005
 CALCTMAT: IE=          32  ATOM:           2
 energy:          32  (0.304174268384907,0.222855097749120)
 Born           0   415.380054900603
 Born           1  1.528235878714486E-002
 Born           2  6.080304090206544E-005
 CALCTMAT: IE=          33  ATOM:           2
 energy:          33  (0.318125947862948,0.222855097749120)
 Born           0   411.901154529016
 Born           1  1.516747468776942E-002
 Born           2  6.080209951310332E-005
 CALCTMAT: IE=          34  ATOM:           2
 energy:          34  (0.327868726071364,0.222855097749120)
 Born           0   409.488032142228
 Born           1  1.508867733615297E-002
 Born           2  6.080938521687343E-005
 CALCTMAT: IE=          35  ATOM:           2
 energy:          35  (0.333313825160306,0.222855097749120)
 Born           0   408.145231421838
 Born           1  1.504514317221699E-002
 Born           2  6.081615571719940E-005
 CALCTMAT: IE=          36  ATOM:           2
 energy:          36  (0.352394778694385,0.222855097749120)
 Born           0   403.473060500897
 Born           1  1.489539387649548E-002
 Born           2  6.085423694813530E-005
 CALCTMAT: IE=          37  ATOM:           2
 energy:          37  (0.413457681986974,0.222855097749120)
 Born           0   388.873453058586
 Born           1  1.444414809491133E-002
 Born           2  6.110513210310968E-005
 CALCTMAT: IE=          38  ATOM:           2
 energy:          38  (0.473193414749462,0.222855097749120)
 Born           0   375.116508585044
 Born           1  1.404067226089115E-002
 Born           2  6.149839956007814E-005
 CALCTMAT: IE=          39  ATOM:           2
 energy:          39  (0.486600228137323,0.206936876481326)
 Born           0   371.423073818849
 Born           1  1.387774055083328E-002
 Born           2  6.111623756170179E-005
 CALCTMAT: IE=          40  ATOM:           2
 energy:          40  (0.486600228137323,0.175100433945737)
 Born           0   370.061719343649
 Born           1  1.371993347961478E-002
 Born           2  6.013822524630372E-005
 CALCTMAT: IE=          41  ATOM:           2
 energy:          41  (0.486600228137323,0.143263991410149)
 Born           0   368.690379474513
 Born           1  1.355719072011322E-002
 Born           2  5.915503851050982E-005
 CALCTMAT: IE=          42  ATOM:           2
 energy:          42  (0.486600228137323,0.111427548874560)
 Born           0   367.306526467526
 Born           1  1.338934696430588E-002
 Born           2  5.817080476126816E-005
 CALCTMAT: IE=          43  ATOM:           2
 energy:          43  (0.486600228137323,7.959110633897150E-002)
 Born           0   365.907279705452
 Born           1  1.321627384920446E-002
 Born           2  5.719003836617823E-005
 CALCTMAT: IE=          44  ATOM:           2
 energy:          44  (0.486600228137323,4.775466380338290E-002)
 Born           0   364.489361138302
 Born           1  1.303789071172066E-002
 Born           2  5.621750239973351E-005
 CALCTMAT: IE=          45  ATOM:           2
 energy:          45  (0.486600228137323,1.591822126779430E-002)
 Born           0   363.049050286411
 Born           1  1.294222295199314E-002
 Born           2  5.525803359619118E-005
 atom:            2
 CALCTMAT: IE=           1  ATOM:           2
 energy:           1  (-0.600000000000000,2.511614065458324E-002)
 Born           0   689.506048332011
 Born           1  2.634530525552589E-002
 Born           2  1.084680787470127E-004
 CALCTMAT: IE=           2  ATOM:           2
 energy:           2  (-0.600000000000000,0.111427548874560)
 Born           0   689.819998636869
 Born           1  2.636913533060846E-002
 Born           2  1.087813986565463E-004
 CALCTMAT: IE=           3  ATOM:           2
 energy:           3  (-0.600000000000000,0.197738957094537)
 Born           0   690.526483130841
 Born           1  2.642586401096336E-002
 Born           2  1.094973446768568E-004
 CALCTMAT: IE=           4  ATOM:           2
 energy:           4  (-0.598721413022983,0.222855097749120)
 Born           0   690.345016865630
 Born           1  2.642982991902842E-002
 Born           2  1.096757497698608E-004
 CALCTMAT: IE=           5  ATOM:           2
 energy:           5  (-0.593276313934041,0.222855097749120)
 Born           0   688.390552942580
 Born           1  2.635153800657540E-002
 Born           2  1.092566526602145E-004
 CALCTMAT: IE=           6  ATOM:           2
 energy:           6  (-0.583533535725625,0.222855097749120)
 Born           0   684.903528461914
 Born           1  2.621173743766754E-002
 Born           2  1.085075431086838E-004
 CALCTMAT: IE=           7  ATOM:           2
 energy:           7  (-0.569581856247584,0.222855097749120)
 Born           0   679.932454969864
 Born           1  2.601217403936324E-002
 Born           2  1.074364915045947E-004
 CALCTMAT: IE=           8  ATOM:           2
 energy:           8  (-0.551551269439892,0.222855097749120)
 Born           0   673.546794034363
 Born           1  2.575535309430629E-002
 Born           2  1.060551158554324E-004
 CALCTMAT: IE=           9  ATOM:           2
 energy:           9  (-0.529610057386161,0.222855097749120)
 Born           0   665.834625766574
 Born           1  2.544445452010016E-002
 Born           2  1.043781891393621E-004
 CALCTMAT: IE=          10  ATOM:           2
 energy:          10  (-0.503963057570187,0.222855097749120)
 Born           0   656.900467513035
 Born           1  2.508325651521713E-002
 Born           2  1.024233252933208E-004
 CALCTMAT: IE=          11  ATOM:           2
 energy:          11  (-0.474849720169990,0.222855097749120)
 Born           0   646.862819524276
 Born           1  2.467605080326920E-002
 Born           2  1.002106705831288E-004
 CALCTMAT: IE=          12  ATOM:           2
 energy:          12  (-0.442541864323405,0.222855097749120)
 Born           0   635.851496362031
 Born           1  2.422755221452290E-002
 Born           2  9.776264414690074E-005
 CALCTMAT: IE=          13  ATOM:           2
 energy:          13  (-0.407341137536717,0.222855097749120)
 Born           0   624.004841716965
 Born           1  2.374280747169797E-002
 Born           2  9.510380316778503E-005
 CALCTMAT: IE=          14  ATOM:           2
 energy:          14  (-0.369576198231919,0.222855097749120)
 Born           0   611.466930054504
 Born           1  2.322710925726812E-002
 Born           2  9.226094824441269E-005
 CALCTMAT: IE=          15  ATOM:           2
 energy:          15  (-0.329599646689373,0.222855097749120)
 Born           0   598.384856521208
 Born           1  2.268592317370921E-002
 Born           2  8.926364630486216E-005
 CALCTMAT: IE=          16  ATOM:           2
 energy:          16  (-0.287784732691086,0.222855097749120)
 Born           0   584.906210916088
 Born           1  2.212483750967866E-002
 Born           2  8.614543852867584E-005
 CALCTMAT: IE=          17  ATOM:           2
 energy:          17  (-0.244521870471940,0.222855097749120)
 Born           0   571.176824085828
 Born           1  2.154954900449419E-002
 Born           2  8.294610466434792E-005
 CALCTMAT: IE=          18  ATOM:           2
 energy:          18  (-0.200214993462277,0.222855097749120)
 Born           0   557.338866801086
 Born           1  2.096590128048811E-002
 Born           2  7.971537646905277E-005
 CALCTMAT: IE=          19  ATOM:           2
 energy:          19  (-0.155277782831252,0.222855097749120)
 Born           0   543.529370449432
 Born           1  2.037999201791859E-002
 Born           2  7.651810086804523E-005
 CALCTMAT: IE=          20  ATOM:           2
 energy:          20  (-0.110129805031425,0.222855097749120)
 Born           0   529.879216862234
 Born           1  1.979834717704172E-002
 Born           2  7.343927754892603E-005
 CALCTMAT: IE=          21  ATOM:           2
 energy:          21  (-6.519259440040018E-002,0.222855097749120)
 Born           0   516.512587505350
 Born           1  1.922810020955830E-002
 Born           2  7.058384437567924E-005
 CALCTMAT: IE=          22  ATOM:           2
 energy:          22  (-2.088571739073730E-002,0.222855097749120)
 Born           0   503.546734546888
 Born           1  1.867699987965421E-002
 Born           2  6.806270324171286E-005
 CALCTMAT: IE=          23  ATOM:           2
 energy:          23  (2.237714482840941E-002,0.222855097749120)
 Born           0   491.091745673792
 Born           1  1.815299786051021E-002
 Born           2  6.596224934778153E-005
 CALCTMAT: IE=          24  ATOM:           2
 energy:          24  (6.419205882669649E-002,0.222855097749120)
 Born           0   479.249878982525
 Born           1  1.766336224690162E-002
 Born           2  6.431399753256705E-005
 CALCTMAT: IE=          25  ATOM:           2
 energy:          25  (0.104168610369242,0.222855097749120)
 Born           0   468.114285984220
 Born           1  1.721370627198276E-002
 Born           2  6.308945426603515E-005
 CALCTMAT: IE=          26  ATOM:           2
 energy:          26  (0.141933549674040,0.222855097749120)
 Born           0   457.767446352717
 Born           1  1.680747935805785E-002
 Born           2  6.222183864789821E-005
 CALCTMAT: IE=          27  ATOM:           2
 energy:          27  (0.177134276460728,0.222855097749120)
 Born           0   448.279934925346
 Born           1  1.644608722222793E-002
 Born           2  6.163332923381734E-005
 CALCTMAT: IE=          28  ATOM:           2
 energy:          28  (0.209442132307313,0.222855097749120)
 Born           0   439.709980667802
 Born           1  1.612939535414013E-002
 Born           2  6.125228446834298E-005
 CALCTMAT: IE=          29  ATOM:           2
 energy:          29  (0.238555469707510,0.222855097749120)
 Born           0   432.103906575672
 Born           1  1.585630602556657E-002
 Born           2  6.101961270488396E-005
 CALCTMAT: IE=          30  ATOM:           2
 energy:          30  (0.264202469523484,0.222855097749120)
 Born           0   425.497265031918
 Born           1  1.562523848485263E-002
 Born           2  6.088911735249137E-005
 CALCTMAT: IE=          31  ATOM:           2
 energy:          31  (0.286143681577216,0.222855097749120)
 Born           0   419.916383924924
 Born           1  1.543447042911866E-002
 Born           2  6.082566724435683E-005
 CALCTMAT: IE=          32  ATOM:           2
 energy:          32  (0.304174268384907,0.222855097749120)
 Born           0   415.380054947362
 Born           1  1.528235907126342E-002
 Born           2  6.080304310669931E-005
 CALCTMAT: IE=          33  ATOM:           2
 energy:          33  (0.318125947862948,0.222855097749120)
 Born           0   411.901154575761
 Born           1  1.516747496976487E-002
 Born           2  6.080210171776148E-005
 CALCTMAT: IE=          34  ATOM:           2
 energy:          34  (0.327868726071364,0.222855097749120)
 Born           0   409.488032188960
 Born           1  1.508867761669423E-002
 Born           2  6.080938742134444E-005
 CALCTMAT: IE=          35  ATOM:           2
 energy:          35  (0.333313825160306,0.222855097749120)
 Born           0   408.145231468562
 Born           1  1.504514345195372E-002
 Born           2  6.081615792187384E-005
 CALCTMAT: IE=          36  ATOM:           2
 energy:          36  (0.352394778694385,0.222855097749120)
 Born           0   403.473060547583
 Born           1  1.489539415346829E-002
 Born           2  6.085423915365284E-005
 CALCTMAT: IE=          37  ATOM:           2
 energy:          37  (0.413457681986974,0.222855097749120)
 Born           0   388.873453105074
 Born           1  1.444414836352984E-002
 Born           2  6.110513431659713E-005
 CALCTMAT: IE=          38  ATOM:           2
 energy:          38  (0.473193414749462,0.222855097749120)
 Born           0   375.116508631214
 Born           1  1.404067252202786E-002
 Born           2  6.149840178626302E-005
 CALCTMAT: IE=          39  ATOM:           2
 energy:          39  (0.486600228137323,0.206936876481326)
 Born           0   371.423073865362
 Born           1  1.387774080899597E-002
 Born           2  6.111623977394065E-005
 CALCTMAT: IE=          40  ATOM:           2
 energy:          40  (0.486600228137323,0.175100433945737)
 Born           0   370.061719391038
 Born           1  1.371993373495996E-002
 Born           2  6.013822742426040E-005
 CALCTMAT: IE=          41  ATOM:           2
 energy:          41  (0.486600228137323,0.143263991410149)
 Born           0   368.690379522801
 Born           1  1.355719097254514E-002
 Born           2  5.915504065417777E-005
 CALCTMAT: IE=          42  ATOM:           2
 energy:          42  (0.486600228137323,0.111427548874560)
 Born           0   367.306526516737
 Born           1  1.338934721373160E-002
 Born           2  5.817080687028380E-005
 CALCTMAT: IE=          43  ATOM:           2
 energy:          43  (0.486600228137323,7.959110633897150E-002)
 Born           0   365.907279755609
 Born           1  1.321627409553189E-002
 Born           2  5.719004044059200E-005
 CALCTMAT: IE=          44  ATOM:           2
 energy:          44  (0.486600228137323,4.775466380338290E-002)
 Born           0   364.489361189436
 Born           1  1.303789095485404E-002
 Born           2  5.621750444016319E-005
 CALCTMAT: IE=          45  ATOM:           2
 energy:          45  (0.486600228137323,1.591822126779430E-002)
 Born           0   363.049050338552
 Born           1  1.294222308179403E-002
 Born           2  5.525803560298462E-005
 atom:            3
 CALCTMAT: IE=           1  ATOM:           3
 energy:           1  (-0.600000000000000,2.511614065458324E-002)
 Born           0   863.975988772858
 Born           1  2.694900398173316E-002
 Born           2  5.000339663702355E-005
 CALCTMAT: IE=           2  ATOM:           3
 energy:           2  (-0.600000000000000,0.111427548874560)
 Born           0   862.290490152972
 Born           1  2.682022659203480E-002
 Born           2  4.953030658777219E-005
 CALCTMAT: IE=           3  ATOM:           3
 energy:           3  (-0.600000000000000,0.197738957094537)
 Born           0   858.621910250221
 Born           1  2.661221647664737E-002
 Born           2  4.886384532623482E-005
 CALCTMAT: IE=           4  ATOM:           3
 energy:           4  (-0.598721413022983,0.222855097749120)
 Born           0   856.874819444055
 Born           1  2.653158061287589E-002
 Born           2  4.863195704020339E-005
 CALCTMAT: IE=           5  ATOM:           3
 energy:           5  (-0.593276313934041,0.222855097749120)
 Born           0   855.394313707681
 Born           1  2.650244838849712E-002
 Born           2  4.860765091961152E-005
 CALCTMAT: IE=           6  ATOM:           3
 energy:           6  (-0.583533535725625,0.222855097749120)
 Born           0   852.767722175251
 Born           1  2.645106175880431E-002
 Born           2  4.856586122370365E-005
 CALCTMAT: IE=           7  ATOM:           3
 energy:           7  (-0.569581856247584,0.222855097749120)
 Born           0   849.057127899903
 Born           1  2.637915273128574E-002
 Born           2  4.850988794568953E-005
 CALCTMAT: IE=           8  ATOM:           3
 energy:           8  (-0.551551269439892,0.222855097749120)
 Born           0   844.351583569892
 Born           1  2.628921267736893E-002
 Born           2  4.844448352666209E-005
 CALCTMAT: IE=           9  ATOM:           3
 energy:           9  (-0.529610057386161,0.222855097749120)
 Born           0   838.765173487574
 Born           1  2.618445609423735E-002
 Born           2  4.837581742489866E-005
 CALCTMAT: IE=          10  ATOM:           3
 energy:          10  (-0.503963057570187,0.222855097749120)
 Born           0   832.435142259040
 Born           1  2.606878615312677E-002
 Born           2  4.831144216575412E-005
 CALCTMAT: IE=          11  ATOM:           3
 energy:          11  (-0.474849720169990,0.222855097749120)
 Born           0   825.519757737035
 Born           1  2.594675512714843E-002
 Born           2  4.826025513423575E-005
 CALCTMAT: IE=          12  ATOM:           3
 energy:          12  (-0.442541864323405,0.222855097749120)
 Born           0   818.195920222405
 Born           1  2.582351919426453E-002
 Born           2  4.823245522572992E-005
 CALCTMAT: IE=          13  ATOM:           3
 energy:          13  (-0.407341137536717,0.222855097749120)
 Born           0   810.656520735592
 Born           1  2.570478624222649E-002
 Born           2  4.823948955076572E-005
 CALCTMAT: IE=          14  ATOM:           3
 energy:          14  (-0.369576198231919,0.222855097749120)
 Born           0   803.107490620429
 Born           1  2.559675297580862E-002
 Born           2  4.829398142861304E-005
 CALCTMAT: IE=          15  ATOM:           3
 energy:          15  (-0.329599646689373,0.222855097749120)
 Born           0   795.764378396221
 Born           1  2.550602374771531E-002
 Born           2  4.840962041362610E-005
 CALCTMAT: IE=          16  ATOM:           3
 energy:          16  (-0.287784732691086,0.222855097749120)
 Born           0   788.848120796092
 Born           1  2.543949752546126E-002
 Born           2  4.860098356608834E-005
 CALCTMAT: IE=          17  ATOM:           3
 energy:          17  (-0.244521870471940,0.222855097749120)
 Born           0   782.579418299500
 Born           1  2.540420060548828E-002
 Born           2  4.888323685196828E-005
 CALCTMAT: IE=          18  ATOM:           3
 energy:          18  (-0.200214993462277,0.222855097749120)
 Born           0   777.170754278686
 Born           1  2.540703069414182E-002
 Born           2  4.927164432911771E-005
 CALCTMAT: IE=          19  ATOM:           3
 energy:          19  (-0.155277782831252,0.222855097749120)
 Born           0   772.814603431038
 Born           1  2.545436337381434E-002
 Born           2  4.978078798045881E-005
 CALCTMAT: IE=          20  ATOM:           3
 energy:          20  (-0.110129805031425,0.222855097749120)
 Born           0   769.665832462610
 Born           1  2.555145688448371E-002
 Born           2  5.042338209406002E-005
 CALCTMAT: IE=          21  ATOM:           3
 energy:          21  (-6.519259440040018E-002,0.222855097749120)
 Born           0   767.815995164146
 Born           1  2.570157786604085E-002
 Born           2  5.120853456750864E-005
 CALCTMAT: IE=          22  ATOM:           3
 energy:          22  (-2.088571739073730E-002,0.222855097749120)
 Born           0   767.257870932290
 Born           1  2.590476111552766E-002
 Born           2  5.213920036086910E-005
 CALCTMAT: IE=          23  ATOM:           3
 energy:          23  (2.237714482840941E-002,0.222855097749120)
 Born           0   767.841324648674
 Born           1  2.615613939991436E-002
 Born           2  5.320840619024716E-005
 CALCTMAT: IE=          24  ATOM:           3
 energy:          24  (6.419205882669649E-002,0.222855097749120)
 Born           0   769.227355082192
 Born           1  2.644395253632463E-002
 Born           2  5.439406279658222E-005
 CALCTMAT: IE=          25  ATOM:           3
 energy:          25  (0.104168610369242,0.222855097749120)
 Born           0   770.855991549430
 Born           1  2.674778638573853E-002
 Born           2  5.565343837662622E-005
 CALCTMAT: IE=          26  ATOM:           3
 energy:          26  (0.141933549674040,0.222855097749120)
 Born           0   771.953959563088
 Born           1  2.703814281695400E-002
 Born           2  5.692006517566682E-005
 CALCTMAT: IE=          27  ATOM:           3
 energy:          27  (0.177134276460728,0.222855097749120)
 Born           0   771.614785133702
 Born           1  2.727873711435214E-002
 Born           2  5.810668605906695E-005
 CALCTMAT: IE=          28  ATOM:           3
 energy:          28  (0.209442132307313,0.222855097749120)
 Born           0   768.974904857981
 Born           1  2.743259458845518E-002
 Born           2  5.911721755962321E-005
 CALCTMAT: IE=          29  ATOM:           3
 energy:          29  (0.238555469707510,0.222855097749120)
 Born           0   763.469529393871
 Born           1  2.747160792796238E-002
 Born           2  5.986781591027525E-005
 CALCTMAT: IE=          30  ATOM:           3
 energy:          30  (0.264202469523484,0.222855097749120)
 Born           0   755.087054513051
 Born           1  2.738676214769792E-002
 Born           2  6.031160297921833E-005
 CALCTMAT: IE=          31  ATOM:           3
 energy:          31  (0.286143681577216,0.222855097749120)
 Born           0   744.497347616774
 Born           1  2.719430838713481E-002
 Born           2  6.045645173406760E-005
 CALCTMAT: IE=          32  ATOM:           3
 energy:          32  (0.304174268384907,0.222855097749120)
 Born           0   732.965871706207
 Born           1  2.693409488259514E-002
 Born           2  6.036597660137201E-005
 CALCTMAT: IE=          33  ATOM:           3
 energy:          33  (0.318125947862948,0.222855097749120)
 Born           0   722.076908965026
 Born           1  2.666023610919370E-002
 Born           2  6.014211042253823E-005
 CALCTMAT: IE=          34  ATOM:           3
 energy:          34  (0.327868726071364,0.222855097749120)
 Born           0   713.386156938813
 Born           1  2.642822405727360E-002
 Born           2  5.989718601305856E-005
 CALCTMAT: IE=          35  ATOM:           3
 energy:          35  (0.333313825160306,0.222855097749120)
 Born           0   708.126704961553
 Born           1  2.628327594406698E-002
 Born           2  5.972655632643528E-005
 CALCTMAT: IE=          36  ATOM:           3
 energy:          36  (0.352394778694385,0.222855097749120)
 Born           0   687.371743907607
 Born           1  2.568568728433003E-002
 Born           2  5.892679162333540E-005
 CALCTMAT: IE=          37  ATOM:           3
 energy:          37  (0.413457681986974,0.222855097749120)
 Born           0   597.899610195090
 Born           1  2.284223936910260E-002
 Born           2  5.416099533653050E-005
 CALCTMAT: IE=          38  ATOM:           3
 energy:          38  (0.473193414749462,0.222855097749120)
 Born           0   488.392016944305
 Born           1  1.904835217199552E-002
 Born           2  4.681002410670304E-005
 CALCTMAT: IE=          39  ATOM:           3
 energy:          39  (0.486600228137323,0.206936876481326)
 Born           0   474.816210633126
 Born           1  1.884322236684901E-002
 Born           2  4.728624090961234E-005
 CALCTMAT: IE=          40  ATOM:           3
 energy:          40  (0.486600228137323,0.175100433945737)
 Born           0   504.534524333991
 Born           1  2.058035000657248E-002
 Born           2  5.290766566293156E-005
 CALCTMAT: IE=          41  ATOM:           3
 energy:          41  (0.486600228137323,0.143263991410149)
 Born           0   545.978568736502
 Born           1  2.290191700848322E-002
 Born           2  6.020625131279738E-005
 CALCTMAT: IE=          42  ATOM:           3
 energy:          42  (0.486600228137323,0.111427548874560)
 Born           0   604.224565573921
 Born           1  2.603577889208209E-002
 Born           2  6.981030632715698E-005
 CALCTMAT: IE=          43  ATOM:           3
 energy:          43  (0.486600228137323,7.959110633897150E-002)
 Born           0   685.399062385817
 Born           1  3.024564843350672E-002
 Born           2  8.244058287023013E-005
 CALCTMAT: IE=          44  ATOM:           3
 energy:          44  (0.486600228137323,4.775466380338290E-002)
 Born           0   792.549505165574
 Born           1  3.562665348556181E-002
 Born           2  9.831961189152450E-005
 CALCTMAT: IE=          45  ATOM:           3
 energy:          45  (0.486600228137323,1.591822126779430E-002)
 Born           0   910.477623891858
 Born           1  4.137369310220260E-002
 Born           2  1.150466352049862E-004
 atom:            3
 CALCTMAT: IE=           1  ATOM:           3
 energy:           1  (-0.600000000000000,2.511614065458324E-002)
 Born           0   863.975988829339
 Born           1  2.694900714021360E-002
 Born           2  5.000340660884896E-005
 CALCTMAT: IE=           2  ATOM:           3
 energy:           2  (-0.600000000000000,0.111427548874560)
 Born           0   862.290490220336
 Born           1  2.682022972760451E-002
 Born           2  4.953031644666842E-005
 CALCTMAT: IE=           3  ATOM:           3
 energy:           3  (-0.600000000000000,0.197738957094537)
 Born           0   858.621910340602
 Born           1  2.661221956506362E-002
 Born           2  4.886385499997870E-005
 CALCTMAT: IE=           4  ATOM:           3
 energy:           4  (-0.598721413022983,0.222855097749120)
 Born           0   856.874819542471
 Born           1  2.653158368448457E-002
 Born           2  4.863196666795251E-005
 CALCTMAT: IE=           5  ATOM:           3
 energy:           5  (-0.593276313934041,0.222855097749120)
 Born           0   855.394313803976
 Born           1  2.650245146489191E-002
 Born           2  4.860766059038878E-005
 CALCTMAT: IE=           6  ATOM:           3
 energy:           6  (-0.583533535725625,0.222855097749120)
 Born           0   852.767722267688
 Born           1  2.645106484390430E-002
 Born           2  4.856587089795922E-005
 CALCTMAT: IE=           7  ATOM:           3
 energy:           7  (-0.569581856247584,0.222855097749120)
 Born           0   849.057127986667
 Born           1  2.637915582930957E-002
 Born           2  4.850989768679268E-005
 CALCTMAT: IE=           8  ATOM:           3
 energy:           8  (-0.551551269439892,0.222855097749120)
 Born           0   844.351583649053
 Born           1  2.628921579287023E-002
 Born           2  4.844449332360030E-005
 CALCTMAT: IE=           9  ATOM:           3
 energy:           9  (-0.529610057386161,0.222855097749120)
 Born           0   838.765173557049
 Born           1  2.618445923214048E-002
 Born           2  4.837582732171725E-005
 CALCTMAT: IE=          10  ATOM:           3
 energy:          10  (-0.503963057570187,0.222855097749120)
 Born           0   832.435142316544
 Born           1  2.606878931899923E-002
 Born           2  4.831145214683095E-005
 CALCTMAT: IE=          11  ATOM:           3
 energy:          11  (-0.474849720169990,0.222855097749120)
 Born           0   825.519757780031
 Born           1  2.594675832715592E-002
 Born           2  4.826026524967240E-005
 CALCTMAT: IE=          12  ATOM:           3
 energy:          12  (-0.442541864323405,0.222855097749120)
 Born           0   818.195920248046
 Born           1  2.582352243542824E-002
 Born           2  4.823246548664776E-005
 CALCTMAT: IE=          13  ATOM:           3
 energy:          13  (-0.407341137536717,0.222855097749120)
 Born           0   810.656520740665
 Born           1  2.570478953249166E-002
 Born           2  4.823949998344720E-005
 CALCTMAT: IE=          14  ATOM:           3
 energy:          14  (-0.369576198231919,0.222855097749120)
 Born           0   803.107490601288
 Born           1  2.559675632425633E-002
 Born           2  4.829399204573676E-005
 CALCTMAT: IE=          15  ATOM:           3
 energy:          15  (-0.329599646689373,0.222855097749120)
 Born           0   795.764378348749
 Born           1  2.550602716465017E-002
 Born           2  4.840963131074986E-005
 CALCTMAT: IE=          16  ATOM:           3
 energy:          16  (-0.287784732691086,0.222855097749120)
 Born           0   788.848120715678
 Born           1  2.543950102251768E-002
 Born           2  4.860099475702662E-005
 CALCTMAT: IE=          17  ATOM:           3
 energy:          17  (-0.244521870471940,0.222855097749120)
 Born           0   782.579418181081
 Born           1  2.540420419593584E-002
 Born           2  4.888324838099704E-005
 CALCTMAT: IE=          18  ATOM:           3
 energy:          18  (-0.200214993462277,0.222855097749120)
 Born           0   777.170754116909
 Born           1  2.540703439281274E-002
 Born           2  4.927165625089463E-005
 CALCTMAT: IE=          19  ATOM:           3
 energy:          19  (-0.155277782831252,0.222855097749120)
 Born           0   772.814603220631
 Born           1  2.545436719729097E-002
 Born           2  4.978080032117460E-005
 CALCTMAT: IE=          20  ATOM:           3
 energy:          20  (-0.110129805031425,0.222855097749120)
 Born           0   769.665832199116
 Born           1  2.555146085094769E-002
 Born           2  5.042339492169225E-005
 CALCTMAT: IE=          21  ATOM:           3
 energy:          21  (-6.519259440040018E-002,0.222855097749120)
 Born           0   767.815994845229
 Born           1  2.570158199507299E-002
 Born           2  5.120854792732721E-005
 CALCTMAT: IE=          22  ATOM:           3
 energy:          22  (-2.088571739073730E-002,0.222855097749120)
 Born           0   767.257870559900
 Born           1  2.590476542735219E-002
 Born           2  5.213921438685384E-005
 CALCTMAT: IE=          23  ATOM:           3
 energy:          23  (2.237714482840941E-002,0.222855097749120)
 Born           0   767.841324232356
 Born           1  2.615614391454221E-002
 Born           2  5.320842095271646E-005
 CALCTMAT: IE=          24  ATOM:           3
 energy:          24  (6.419205882669649E-002,0.222855097749120)
 Born           0   769.227354643598
 Born           1  2.644395727179149E-002
 Born           2  5.439407834069105E-005
 CALCTMAT: IE=          25  ATOM:           3
 energy:          25  (0.104168610369242,0.222855097749120)
 Born           0   770.855991127575
 Born           1  2.674779135593792E-002
 Born           2  5.565345476291370E-005
 CALCTMAT: IE=          26  ATOM:           3
 energy:          26  (0.141933549674040,0.222855097749120)
 Born           0   771.953959218773
 Born           1  2.703814802872471E-002
 Born           2  5.692008241919293E-005
 CALCTMAT: IE=          27  ATOM:           3
 energy:          27  (0.177134276460728,0.222855097749120)
 Born           0   771.614784950159
 Born           1  2.727874256472883E-002
 Born           2  5.810670416228717E-005
 CALCTMAT: IE=          28  ATOM:           3
 energy:          28  (0.209442132307313,0.222855097749120)
 Born           0   768.974904934158
 Born           1  2.743260026258676E-002
 Born           2  5.911723644461624E-005
 CALCTMAT: IE=          29  ATOM:           3
 energy:          29  (0.238555469707510,0.222855097749120)
 Born           0   763.469529828492
 Born           1  2.747161379908793E-002
 Born           2  5.986783555590658E-005
 CALCTMAT: IE=          30  ATOM:           3
 energy:          30  (0.264202469523484,0.222855097749120)
 Born           0   755.087055382422
 Born           1  2.738676817945784E-002
 Born           2  6.031162323445554E-005
 CALCTMAT: IE=          31  ATOM:           3
 energy:          31  (0.286143681577216,0.222855097749120)
 Born           0   744.497348954568
 Born           1  2.719431453868050E-002
 Born           2  6.045647242194630E-005
 CALCTMAT: IE=          32  ATOM:           3
 energy:          32  (0.304174268384907,0.222855097749120)
 Born           0   732.965873493993
 Born           1  2.693410111469359E-002
 Born           2  6.036599765235293E-005
 CALCTMAT: IE=          33  ATOM:           3
 energy:          33  (0.318125947862948,0.222855097749120)
 Born           0   722.076911136514
 Born           1  2.666024238932758E-002
 Born           2  6.014213169438316E-005
 CALCTMAT: IE=          34  ATOM:           3
 energy:          34  (0.327868726071364,0.222855097749120)
 Born           0   713.386159393156
 Born           1  2.642823036228685E-002
 Born           2  5.989720738940642E-005
 CALCTMAT: IE=          35  ATOM:           3
 energy:          35  (0.333313825160306,0.222855097749120)
 Born           0   708.126707578145
 Born           1  2.628328225948037E-002
 Born           2  5.972657776039990E-005
 CALCTMAT: IE=          36  ATOM:           3
 energy:          36  (0.352394778694385,0.222855097749120)
 Born           0   687.371747106511
 Born           1  2.568569361482088E-002
 Born           2  5.892681318645461E-005
 CALCTMAT: IE=          37  ATOM:           3
 energy:          37  (0.413457681986974,0.222855097749120)
 Born           0   597.899615078095
 Born           1  2.284224548485637E-002
 Born           2  5.416101649325874E-005
 CALCTMAT: IE=          38  ATOM:           3
 energy:          38  (0.473193414749462,0.222855097749120)
 Born           0   488.392022509663
 Born           1  1.904835768629078E-002
 Born           2  4.681004365290096E-005
 CALCTMAT: IE=          39  ATOM:           3
 energy:          39  (0.486600228137323,0.206936876481326)
 Born           0   474.816216817155
 Born           1  1.884322811408205E-002
 Born           2  4.728626122718944E-005
 CALCTMAT: IE=          40  ATOM:           3
 energy:          40  (0.486600228137323,0.175100433945737)
 Born           0   504.534532155704
 Born           1  2.058035672990643E-002
 Born           2  5.290768898509675E-005
 CALCTMAT: IE=          41  ATOM:           3
 energy:          41  (0.486600228137323,0.143263991410149)
 Born           0   545.978578913383
 Born           1  2.290192498020892E-002
 Born           2  6.020627847470964E-005
 CALCTMAT: IE=          42  ATOM:           3
 energy:          42  (0.486600228137323,0.111427548874560)
 Born           0   604.224579298893
 Born           1  2.603578848566413E-002
 Born           2  6.981033849359837E-005
 CALCTMAT: IE=          43  ATOM:           3
 energy:          43  (0.486600228137323,7.959110633897150E-002)
 Born           0   685.399081705229
 Born           1  3.024566014666999E-002
 Born           2  8.244062158521200E-005
 CALCTMAT: IE=          44  ATOM:           3
 energy:          44  (0.486600228137323,4.775466380338290E-002)
 Born           0   792.549533382428
 Born           1  3.562666787941018E-002
 Born           2  9.831965896961276E-005
 CALCTMAT: IE=          45  ATOM:           3
 energy:          45  (0.486600228137323,1.591822126779430E-002)
 Born           0   910.477664434725
 Born           1  4.137371038044695E-002
 Born           2  1.150466913575301E-004
 atom:            4
 CALCTMAT: IE=           1  ATOM:           4
 energy:           1  (-0.600000000000000,2.511614065458324E-002)
 Born           0   863.975988772858
 Born           1  2.694900398174109E-002
 Born           2  5.000339663032163E-005
 CALCTMAT: IE=           2  ATOM:           4
 energy:           2  (-0.600000000000000,0.111427548874560)
 Born           0   862.290490152973
 Born           1  2.682022659203315E-002
 Born           2  4.953030658791942E-005
 CALCTMAT: IE=           3  ATOM:           4
 energy:           3  (-0.600000000000000,0.197738957094537)
 Born           0   858.621910250222
 Born           1  2.661221647663693E-002
 Born           2  4.886384533201284E-005
 CALCTMAT: IE=           4  ATOM:           4
 energy:           4  (-0.598721413022983,0.222855097749120)
 Born           0   856.874819444056
 Born           1  2.653158061288160E-002
 Born           2  4.863195703672826E-005
 CALCTMAT: IE=           5  ATOM:           4
 energy:           5  (-0.593276313934041,0.222855097749120)
 Born           0   855.394313707681
 Born           1  2.650244838850156E-002
 Born           2  4.860765091396615E-005
 CALCTMAT: IE=           6  ATOM:           4
 energy:           6  (-0.583533535725625,0.222855097749120)
 Born           0   852.767722175251
 Born           1  2.645106175882885E-002
 Born           2  4.856586120363697E-005
 CALCTMAT: IE=           7  ATOM:           4
 energy:           7  (-0.569581856247584,0.222855097749120)
 Born           0   849.057127899903
 Born           1  2.637915273128582E-002
 Born           2  4.850988793949505E-005
 CALCTMAT: IE=           8  ATOM:           4
 energy:           8  (-0.551551269439892,0.222855097749120)
 Born           0   844.351583569893
 Born           1  2.628921267735925E-002
 Born           2  4.844448352100215E-005
 CALCTMAT: IE=           9  ATOM:           4
 energy:           9  (-0.529610057386161,0.222855097749120)
 Born           0   838.765173487574
 Born           1  2.618445609424442E-002
 Born           2  4.837581741705568E-005
 CALCTMAT: IE=          10  ATOM:           4
 energy:          10  (-0.503963057570187,0.222855097749120)
 Born           0   832.435142259040
 Born           1  2.606878615312972E-002
 Born           2  4.831144216774685E-005
 CALCTMAT: IE=          11  ATOM:           4
 energy:          11  (-0.474849720169990,0.222855097749120)
 Born           0   825.519757737035
 Born           1  2.594675512716974E-002
 Born           2  4.826025511774440E-005
 CALCTMAT: IE=          12  ATOM:           4
 energy:          12  (-0.442541864323405,0.222855097749120)
 Born           0   818.195920222405
 Born           1  2.582351919426222E-002
 Born           2  4.823245522261540E-005
 CALCTMAT: IE=          13  ATOM:           4
 energy:          13  (-0.407341137536717,0.222855097749120)
 Born           0   810.656520735592
 Born           1  2.570478624223832E-002
 Born           2  4.823948953469244E-005
 CALCTMAT: IE=          14  ATOM:           4
 energy:          14  (-0.369576198231919,0.222855097749120)
 Born           0   803.107490620430
 Born           1  2.559675297582501E-002
 Born           2  4.829398143404178E-005
 CALCTMAT: IE=          15  ATOM:           4
 energy:          15  (-0.329599646689373,0.222855097749120)
 Born           0   795.764378396221
 Born           1  2.550602374770674E-002
 Born           2  4.840962043938327E-005
 CALCTMAT: IE=          16  ATOM:           4
 energy:          16  (-0.287784732691086,0.222855097749120)
 Born           0   788.848120796092
 Born           1  2.543949752546611E-002
 Born           2  4.860098357269864E-005
 CALCTMAT: IE=          17  ATOM:           4
 energy:          17  (-0.244521870471940,0.222855097749120)
 Born           0   782.579418299501
 Born           1  2.540420060549411E-002
 Born           2  4.888323685041399E-005
 CALCTMAT: IE=          18  ATOM:           4
 energy:          18  (-0.200214993462277,0.222855097749120)
 Born           0   777.170754278687
 Born           1  2.540703069414399E-002
 Born           2  4.927164435849878E-005
 CALCTMAT: IE=          19  ATOM:           4
 energy:          19  (-0.155277782831252,0.222855097749120)
 Born           0   772.814603431038
 Born           1  2.545436337381564E-002
 Born           2  4.978078797774772E-005
 CALCTMAT: IE=          20  ATOM:           4
 energy:          20  (-0.110129805031425,0.222855097749120)
 Born           0   769.665832462610
 Born           1  2.555145688449276E-002
 Born           2  5.042338207502483E-005
 CALCTMAT: IE=          21  ATOM:           4
 energy:          21  (-6.519259440040018E-002,0.222855097749120)
 Born           0   767.815995164146
 Born           1  2.570157786604696E-002
 Born           2  5.120853455606014E-005
 CALCTMAT: IE=          22  ATOM:           4
 energy:          22  (-2.088571739073730E-002,0.222855097749120)
 Born           0   767.257870932290
 Born           1  2.590476111553178E-002
 Born           2  5.213920037395863E-005
 CALCTMAT: IE=          23  ATOM:           4
 energy:          23  (2.237714482840941E-002,0.222855097749120)
 Born           0   767.841324648674
 Born           1  2.615613939992349E-002
 Born           2  5.320840618149390E-005
 CALCTMAT: IE=          24  ATOM:           4
 energy:          24  (6.419205882669649E-002,0.222855097749120)
 Born           0   769.227355082193
 Born           1  2.644395253633305E-002
 Born           2  5.439406278402900E-005
 CALCTMAT: IE=          25  ATOM:           4
 energy:          25  (0.104168610369242,0.222855097749120)
 Born           0   770.855991549430
 Born           1  2.674778638573815E-002
 Born           2  5.565343837457312E-005
 CALCTMAT: IE=          26  ATOM:           4
 energy:          26  (0.141933549674040,0.222855097749120)
 Born           0   771.953959563088
 Born           1  2.703814281696725E-002
 Born           2  5.692006517403695E-005
 CALCTMAT: IE=          27  ATOM:           4
 energy:          27  (0.177134276460728,0.222855097749120)
 Born           0   771.614785133702
 Born           1  2.727873711434485E-002
 Born           2  5.810668606138368E-005
 CALCTMAT: IE=          28  ATOM:           4
 energy:          28  (0.209442132307313,0.222855097749120)
 Born           0   768.974904857982
 Born           1  2.743259458840480E-002
 Born           2  5.911721757143739E-005
 CALCTMAT: IE=          29  ATOM:           4
 energy:          29  (0.238555469707510,0.222855097749120)
 Born           0   763.469529393871
 Born           1  2.747160792796720E-002
 Born           2  5.986781590842771E-005
 CALCTMAT: IE=          30  ATOM:           4
 energy:          30  (0.264202469523484,0.222855097749120)
 Born           0   755.087054513051
 Born           1  2.738676214768267E-002
 Born           2  6.031160298236305E-005
 CALCTMAT: IE=          31  ATOM:           4
 energy:          31  (0.286143681577216,0.222855097749120)
 Born           0   744.497347616774
 Born           1  2.719430838712619E-002
 Born           2  6.045645173638379E-005
 CALCTMAT: IE=          32  ATOM:           4
 energy:          32  (0.304174268384907,0.222855097749120)
 Born           0   732.965871706207
 Born           1  2.693409488260768E-002
 Born           2  6.036597660664443E-005
 CALCTMAT: IE=          33  ATOM:           4
 energy:          33  (0.318125947862948,0.222855097749120)
 Born           0   722.076908965027
 Born           1  2.666023610918280E-002
 Born           2  6.014211042903511E-005
 CALCTMAT: IE=          34  ATOM:           4
 energy:          34  (0.327868726071364,0.222855097749120)
 Born           0   713.386156938813
 Born           1  2.642822405728185E-002
 Born           2  5.989718600405163E-005
 CALCTMAT: IE=          35  ATOM:           4
 energy:          35  (0.333313825160306,0.222855097749120)
 Born           0   708.126704961553
 Born           1  2.628327594405269E-002
 Born           2  5.972655633374665E-005
 CALCTMAT: IE=          36  ATOM:           4
 energy:          36  (0.352394778694385,0.222855097749120)
 Born           0   687.371743907607
 Born           1  2.568568728432831E-002
 Born           2  5.892679161217636E-005
 CALCTMAT: IE=          37  ATOM:           4
 energy:          37  (0.413457681986974,0.222855097749120)
 Born           0   597.899610195091
 Born           1  2.284223936910652E-002
 Born           2  5.416099535479891E-005
 CALCTMAT: IE=          38  ATOM:           4
 energy:          38  (0.473193414749462,0.222855097749120)
 Born           0   488.392016944304
 Born           1  1.904835217199188E-002
 Born           2  4.681002411875531E-005
 CALCTMAT: IE=          39  ATOM:           4
 energy:          39  (0.486600228137323,0.206936876481326)
 Born           0   474.816210633126
 Born           1  1.884322236684460E-002
 Born           2  4.728624091001295E-005
 CALCTMAT: IE=          40  ATOM:           4
 energy:          40  (0.486600228137323,0.175100433945737)
 Born           0   504.534524333990
 Born           1  2.058035000657249E-002
 Born           2  5.290766565365395E-005
 CALCTMAT: IE=          41  ATOM:           4
 energy:          41  (0.486600228137323,0.143263991410149)
 Born           0   545.978568736501
 Born           1  2.290191700848968E-002
 Born           2  6.020625131694702E-005
 CALCTMAT: IE=          42  ATOM:           4
 energy:          42  (0.486600228137323,0.111427548874560)
 Born           0   604.224565573916
 Born           1  2.603577889207345E-002
 Born           2  6.981030634400162E-005
 CALCTMAT: IE=          43  ATOM:           4
 energy:          43  (0.486600228137323,7.959110633897150E-002)
 Born           0   685.399062385811
 Born           1  3.024564843350644E-002
 Born           2  8.244058287134935E-005
 CALCTMAT: IE=          44  ATOM:           4
 energy:          44  (0.486600228137323,4.775466380338290E-002)
 Born           0   792.549505165567
 Born           1  3.562665348556736E-002
 Born           2  9.831961188552713E-005
 CALCTMAT: IE=          45  ATOM:           4
 energy:          45  (0.486600228137323,1.591822126779430E-002)
 Born           0   910.477623891856
 Born           1  4.137369310219914E-002
 Born           2  1.150466352062541E-004
 atom:            4
 CALCTMAT: IE=           1  ATOM:           4
 energy:           1  (-0.600000000000000,2.511614065458324E-002)
 Born           0   863.975988829339
 Born           1  2.694900714023039E-002
 Born           2  5.000340660826887E-005
 CALCTMAT: IE=           2  ATOM:           4
 energy:           2  (-0.600000000000000,0.111427548874560)
 Born           0   862.290490220336
 Born           1  2.682022972760171E-002
 Born           2  4.953031645316499E-005
 CALCTMAT: IE=           3  ATOM:           4
 energy:           3  (-0.600000000000000,0.197738957094537)
 Born           0   858.621910340602
 Born           1  2.661221956506475E-002
 Born           2  4.886385500335828E-005
 CALCTMAT: IE=           4  ATOM:           4
 energy:           4  (-0.598721413022983,0.222855097749120)
 Born           0   856.874819542471
 Born           1  2.653158368448125E-002
 Born           2  4.863196667490679E-005
 CALCTMAT: IE=           5  ATOM:           4
 energy:           5  (-0.593276313934041,0.222855097749120)
 Born           0   855.394313803977
 Born           1  2.650245146491155E-002
 Born           2  4.860766057800424E-005
 CALCTMAT: IE=           6  ATOM:           4
 energy:           6  (-0.583533535725625,0.222855097749120)
 Born           0   852.767722267688
 Born           1  2.645106484390534E-002
 Born           2  4.856587089970313E-005
 CALCTMAT: IE=           7  ATOM:           4
 energy:           7  (-0.569581856247584,0.222855097749120)
 Born           0   849.057127986667
 Born           1  2.637915582932220E-002
 Born           2  4.850989767735947E-005
 CALCTMAT: IE=           8  ATOM:           4
 energy:           8  (-0.551551269439892,0.222855097749120)
 Born           0   844.351583649053
 Born           1  2.628921579285215E-002
 Born           2  4.844449332305711E-005
 CALCTMAT: IE=           9  ATOM:           4
 energy:           9  (-0.529610057386161,0.222855097749120)
 Born           0   838.765173557049
 Born           1  2.618445923214006E-002
 Born           2  4.837582732037018E-005
 CALCTMAT: IE=          10  ATOM:           4
 energy:          10  (-0.503963057570187,0.222855097749120)
 Born           0   832.435142316544
 Born           1  2.606878931899986E-002
 Born           2  4.831145213622804E-005
 CALCTMAT: IE=          11  ATOM:           4
 energy:          11  (-0.474849720169990,0.222855097749120)
 Born           0   825.519757780031
 Born           1  2.594675832712591E-002
 Born           2  4.826026525374452E-005
 CALCTMAT: IE=          12  ATOM:           4
 energy:          12  (-0.442541864323405,0.222855097749120)
 Born           0   818.195920248047
 Born           1  2.582352243543681E-002
 Born           2  4.823246547116336E-005
 CALCTMAT: IE=          13  ATOM:           4
 energy:          13  (-0.407341137536717,0.222855097749120)
 Born           0   810.656520740665
 Born           1  2.570478953248768E-002
 Born           2  4.823949999287394E-005
 CALCTMAT: IE=          14  ATOM:           4
 energy:          14  (-0.369576198231919,0.222855097749120)
 Born           0   803.107490601288
 Born           1  2.559675632427025E-002
 Born           2  4.829399205511945E-005
 CALCTMAT: IE=          15  ATOM:           4
 energy:          15  (-0.329599646689373,0.222855097749120)
 Born           0   795.764378348750
 Born           1  2.550602716465096E-002
 Born           2  4.840963130238615E-005
 CALCTMAT: IE=          16  ATOM:           4
 energy:          16  (-0.287784732691086,0.222855097749120)
 Born           0   788.848120715678
 Born           1  2.543950102250872E-002
 Born           2  4.860099476296756E-005
 CALCTMAT: IE=          17  ATOM:           4
 energy:          17  (-0.244521870471940,0.222855097749120)
 Born           0   782.579418181082
 Born           1  2.540420419591502E-002
 Born           2  4.888324839406335E-005
 CALCTMAT: IE=          18  ATOM:           4
 energy:          18  (-0.200214993462277,0.222855097749120)
 Born           0   777.170754116910
 Born           1  2.540703439280989E-002
 Born           2  4.927165624743949E-005
 CALCTMAT: IE=          19  ATOM:           4
 energy:          19  (-0.155277782831252,0.222855097749120)
 Born           0   772.814603220631
 Born           1  2.545436719729438E-002
 Born           2  4.978080031045309E-005
 CALCTMAT: IE=          20  ATOM:           4
 energy:          20  (-0.110129805031425,0.222855097749120)
 Born           0   769.665832199117
 Born           1  2.555146085094119E-002
 Born           2  5.042339492432903E-005
 CALCTMAT: IE=          21  ATOM:           4
 energy:          21  (-6.519259440040018E-002,0.222855097749120)
 Born           0   767.815994845229
 Born           1  2.570158199507279E-002
 Born           2  5.120854792644540E-005
 CALCTMAT: IE=          22  ATOM:           4
 energy:          22  (-2.088571739073730E-002,0.222855097749120)
 Born           0   767.257870559900
 Born           1  2.590476542735225E-002
 Born           2  5.213921439599253E-005
 CALCTMAT: IE=          23  ATOM:           4
 energy:          23  (2.237714482840941E-002,0.222855097749120)
 Born           0   767.841324232356
 Born           1  2.615614391454416E-002
 Born           2  5.320842094596643E-005
 CALCTMAT: IE=          24  ATOM:           4
 energy:          24  (6.419205882669649E-002,0.222855097749120)
 Born           0   769.227354643598
 Born           1  2.644395727179643E-002
 Born           2  5.439407834164995E-005
 CALCTMAT: IE=          25  ATOM:           4
 energy:          25  (0.104168610369242,0.222855097749120)
 Born           0   770.855991127576
 Born           1  2.674779135592365E-002
 Born           2  5.565345474889944E-005
 CALCTMAT: IE=          26  ATOM:           4
 energy:          26  (0.141933549674040,0.222855097749120)
 Born           0   771.953959218774
 Born           1  2.703814802872054E-002
 Born           2  5.692008242224559E-005
 CALCTMAT: IE=          27  ATOM:           4
 energy:          27  (0.177134276460728,0.222855097749120)
 Born           0   771.614784950159
 Born           1  2.727874256472180E-002
 Born           2  5.810670415107683E-005
 CALCTMAT: IE=          28  ATOM:           4
 energy:          28  (0.209442132307313,0.222855097749120)
 Born           0   768.974904934158
 Born           1  2.743260026259263E-002
 Born           2  5.911723645103740E-005
 CALCTMAT: IE=          29  ATOM:           4
 energy:          29  (0.238555469707510,0.222855097749120)
 Born           0   763.469529828492
 Born           1  2.747161379907408E-002
 Born           2  5.986783556457870E-005
 CALCTMAT: IE=          30  ATOM:           4
 energy:          30  (0.264202469523484,0.222855097749120)
 Born           0   755.087055382422
 Born           1  2.738676817945836E-002
 Born           2  6.031162322580951E-005
 CALCTMAT: IE=          31  ATOM:           4
 energy:          31  (0.286143681577216,0.222855097749120)
 Born           0   744.497348954567
 Born           1  2.719431453866760E-002
 Born           2  6.045647243201369E-005
 CALCTMAT: IE=          32  ATOM:           4
 energy:          32  (0.304174268384907,0.222855097749120)
 Born           0   732.965873493993
 Born           1  2.693410111467801E-002
 Born           2  6.036599766308142E-005
 CALCTMAT: IE=          33  ATOM:           4
 energy:          33  (0.318125947862948,0.222855097749120)
 Born           0   722.076911136514
 Born           1  2.666024238932357E-002
 Born           2  6.014213170229401E-005
 CALCTMAT: IE=          34  ATOM:           4
 energy:          34  (0.327868726071364,0.222855097749120)
 Born           0   713.386159393155
 Born           1  2.642823036225707E-002
 Born           2  5.989720740537685E-005
 CALCTMAT: IE=          35  ATOM:           4
 energy:          35  (0.333313825160306,0.222855097749120)
 Born           0   708.126707578145
 Born           1  2.628328225948424E-002
 Born           2  5.972657775436561E-005
 CALCTMAT: IE=          36  ATOM:           4
 energy:          36  (0.352394778694385,0.222855097749120)
 Born           0   687.371747106510
 Born           1  2.568569361481769E-002
 Born           2  5.892681318240775E-005
 CALCTMAT: IE=          37  ATOM:           4
 energy:          37  (0.413457681986974,0.222855097749120)
 Born           0   597.899615078094
 Born           1  2.284224548485936E-002
 Born           2  5.416101649644984E-005
 CALCTMAT: IE=          38  ATOM:           4
 energy:          38  (0.473193414749462,0.222855097749120)
 Born           0   488.392022509662
 Born           1  1.904835768628453E-002
 Born           2  4.681004365119202E-005
 CALCTMAT: IE=          39  ATOM:           4
 energy:          39  (0.486600228137323,0.206936876481326)
 Born           0   474.816216817153
 Born           1  1.884322811407968E-002
 Born           2  4.728626124048120E-005
 CALCTMAT: IE=          40  ATOM:           4
 energy:          40  (0.486600228137323,0.175100433945737)
 Born           0   504.534532155702
 Born           1  2.058035672990563E-002
 Born           2  5.290768898287599E-005
 CALCTMAT: IE=          41  ATOM:           4
 energy:          41  (0.486600228137323,0.143263991410149)
 Born           0   545.978578913380
 Born           1  2.290192498021648E-002
 Born           2  6.020627846142974E-005
 CALCTMAT: IE=          42  ATOM:           4
 energy:          42  (0.486600228137323,0.111427548874560)
 Born           0   604.224579298891
 Born           1  2.603578848565644E-002
 Born           2  6.981033847921308E-005
 CALCTMAT: IE=          43  ATOM:           4
 energy:          43  (0.486600228137323,7.959110633897150E-002)
 Born           0   685.399081705220
 Born           1  3.024566014666304E-002
 Born           2  8.244062159325951E-005
 CALCTMAT: IE=          44  ATOM:           4
 energy:          44  (0.486600228137323,4.775466380338290E-002)
 Born           0   792.549533382420
 Born           1  3.562666787941816E-002
 Born           2  9.831965896439276E-005
 CALCTMAT: IE=          45  ATOM:           4
 energy:          45  (0.486600228137323,1.591822126779430E-002)
 Born           0   910.477664434709
 Born           1  4.137371038044527E-002
 Born           2  1.150466913235323E-004
 atom:            5
 CALCTMAT: IE=           1  ATOM:           5
 energy:           1  (-0.600000000000000,2.511614065458324E-002)
 Born           0   689.506048285618
 Born           1  2.634530476851466E-002
 Born           2  1.084680748142907E-004
 CALCTMAT: IE=           2  ATOM:           5
 energy:           2  (-0.600000000000000,0.111427548874560)
 Born           0   689.819998590586
 Born           1  2.636913484319005E-002
 Born           2  1.087813947127324E-004
 CALCTMAT: IE=           3  ATOM:           5
 energy:           3  (-0.600000000000000,0.197738957094537)
 Born           0   690.526483084801
 Born           1  2.642586352254325E-002
 Born           2  1.094973407074431E-004
 CALCTMAT: IE=           4  ATOM:           5
 energy:           4  (-0.598721413022983,0.222855097749120)
 Born           0   690.345016819688
 Born           1  2.642982943054815E-002
 Born           2  1.096757457938846E-004
 CALCTMAT: IE=           5  ATOM:           5
 energy:           5  (-0.593276313934041,0.222855097749120)
 Born           0   688.390552896647
 Born           1  2.635153751953280E-002
 Born           2  1.092566487000796E-004
 CALCTMAT: IE=           6  ATOM:           5
 energy:           6  (-0.583533535725625,0.222855097749120)
 Born           0   684.903528416000
 Born           1  2.621173695318411E-002
 Born           2  1.085075391754575E-004
 CALCTMAT: IE=           7  ATOM:           5
 energy:           7  (-0.569581856247584,0.222855097749120)
 Born           0   679.932454923975
 Born           1  2.601217355853757E-002
 Born           2  1.074364876098811E-004
 CALCTMAT: IE=           8  ATOM:           5
 energy:           8  (-0.551551269439892,0.222855097749120)
 Born           0   673.546793988504
 Born           1  2.575535261818659E-002
 Born           2  1.060551120106141E-004
 CALCTMAT: IE=           9  ATOM:           5
 energy:           9  (-0.529610057386161,0.222855097749120)
 Born           0   665.834625720748
 Born           1  2.544445404968561E-002
 Born           2  1.043781853558304E-004
 CALCTMAT: IE=          10  ATOM:           5
 energy:          10  (-0.503963057570187,0.222855097749120)
 Born           0   656.900467467246
 Born           1  2.508325605141789E-002
 Born           2  1.024233215804886E-004
 CALCTMAT: IE=          11  ATOM:           5
 energy:          11  (-0.474849720169990,0.222855097749120)
 Born           0   646.862819478522
 Born           1  2.467605034693270E-002
 Born           2  1.002106669504629E-004
 CALCTMAT: IE=          12  ATOM:           5
 energy:          12  (-0.442541864323405,0.222855097749120)
 Born           0   635.851496316308
 Born           1  2.422755176640601E-002
 Born           2  9.776264060300886E-005
 CALCTMAT: IE=          13  ATOM:           5
 energy:          13  (-0.407341137536717,0.222855097749120)
 Born           0   624.004841671268
 Born           1  2.374280703245565E-002
 Born           2  9.510379971981716E-005
 CALCTMAT: IE=          14  ATOM:           5
 energy:          14  (-0.369576198231919,0.222855097749120)
 Born           0   611.466930008825
 Born           1  2.322710882747577E-002
 Born           2  9.226094489928460E-005
 CALCTMAT: IE=          15  ATOM:           5
 energy:          15  (-0.329599646689373,0.222855097749120)
 Born           0   598.384856475534
 Born           1  2.268592275382694E-002
 Born           2  8.926364306809156E-005
 CALCTMAT: IE=          16  ATOM:           5
 energy:          16  (-0.287784732691086,0.222855097749120)
 Born           0   584.906210870405
 Born           1  2.212483710007620E-002
 Born           2  8.614543540464552E-005
 CALCTMAT: IE=          17  ATOM:           5
 energy:          17  (-0.244521870471940,0.222855097749120)
 Born           0   571.176824040120
 Born           1  2.154954860541730E-002
 Born           2  8.294610165603068E-005
 CALCTMAT: IE=          18  ATOM:           5
 energy:          18  (-0.200214993462277,0.222855097749120)
 Born           0   557.338866755334
 Born           1  2.096590089210620E-002
 Born           2  7.971537357751410E-005
 CALCTMAT: IE=          19  ATOM:           5
 energy:          19  (-0.155277782831252,0.222855097749120)
 Born           0   543.529370403614
 Born           1  2.037999164025815E-002
 Born           2  7.651809809186205E-005
 CALCTMAT: IE=          20  ATOM:           5
 energy:          20  (-0.110129805031425,0.222855097749120)
 Born           0   529.879216816334
 Born           1  1.979834681003847E-002
 Born           2  7.343927488400275E-005
 CALCTMAT: IE=          21  ATOM:           5
 energy:          21  (-6.519259440040018E-002,0.222855097749120)
 Born           0   516.512587459348
 Born           1  1.922809985298870E-002
 Born           2  7.058384181387819E-005
 CALCTMAT: IE=          22  ATOM:           5
 energy:          22  (-2.088571739073730E-002,0.222855097749120)
 Born           0   503.546734500770
 Born           1  1.867699953317872E-002
 Born           2  6.806270077112926E-005
 CALCTMAT: IE=          23  ATOM:           5
 energy:          23  (2.237714482840941E-002,0.222855097749120)
 Born           0   491.091745627549
 Born           1  1.815299752363196E-002
 Born           2  6.596224695346517E-005
 CALCTMAT: IE=          24  ATOM:           5
 energy:          24  (6.419205882669649E-002,0.222855097749120)
 Born           0   479.249878936158
 Born           1  1.766336191900368E-002
 Born           2  6.431399519773902E-005
 CALCTMAT: IE=          25  ATOM:           5
 energy:          25  (0.104168610369242,0.222855097749120)
 Born           0   468.114285937737
 Born           1  1.721370595233037E-002
 Born           2  6.308945197607169E-005
 CALCTMAT: IE=          26  ATOM:           5
 energy:          26  (0.141933549674040,0.222855097749120)
 Born           0   457.767446306133
 Born           1  1.680747904586464E-002
 Born           2  6.222183638976672E-005
 CALCTMAT: IE=          27  ATOM:           5
 energy:          27  (0.177134276460728,0.222855097749120)
 Born           0   448.279934878682
 Born           1  1.644608691667506E-002
 Born           2  6.163332699723778E-005
 CALCTMAT: IE=          28  ATOM:           5
 energy:          28  (0.209442132307313,0.222855097749120)
 Born           0   439.709980621080
 Born           1  1.612939505441046E-002
 Born           2  6.125228224601377E-005
 CALCTMAT: IE=          29  ATOM:           5
 energy:          29  (0.238555469707510,0.222855097749120)
 Born           0   432.103906528917
 Born           1  1.585630573086889E-002
 Born           2  6.101961049112881E-005
 CALCTMAT: IE=          30  ATOM:           5
 energy:          30  (0.264202469523484,0.222855097749120)
 Born           0   425.497264985147
 Born           1  1.562523819441379E-002
 Born           2  6.088911514404852E-005
 CALCTMAT: IE=          31  ATOM:           5
 energy:          31  (0.286143681577216,0.222855097749120)
 Born           0   419.916383878155
 Born           1  1.543447014219271E-002
 Born           2  6.082566503852709E-005
 CALCTMAT: IE=          32  ATOM:           5
 energy:          32  (0.304174268384907,0.222855097749120)
 Born           0   415.380054900603
 Born           1  1.528235878714707E-002
 Born           2  6.080304090205589E-005
 CALCTMAT: IE=          33  ATOM:           5
 energy:          33  (0.318125947862948,0.222855097749120)
 Born           0   411.901154529016
 Born           1  1.516747468776969E-002
 Born           2  6.080209951331118E-005
 CALCTMAT: IE=          34  ATOM:           5
 energy:          34  (0.327868726071364,0.222855097749120)
 Born           0   409.488032142228
 Born           1  1.508867733615257E-002
 Born           2  6.080938521695827E-005
 CALCTMAT: IE=          35  ATOM:           5
 energy:          35  (0.333313825160306,0.222855097749120)
 Born           0   408.145231421839
 Born           1  1.504514317221643E-002
 Born           2  6.081615571723151E-005
 CALCTMAT: IE=          36  ATOM:           5
 energy:          36  (0.352394778694385,0.222855097749120)
 Born           0   403.473060500897
 Born           1  1.489539387649607E-002
 Born           2  6.085423694818892E-005
 CALCTMAT: IE=          37  ATOM:           5
 energy:          37  (0.413457681986974,0.222855097749120)
 Born           0   388.873453058587
 Born           1  1.444414809491042E-002
 Born           2  6.110513210305494E-005
 CALCTMAT: IE=          38  ATOM:           5
 energy:          38  (0.473193414749462,0.222855097749120)
 Born           0   375.116508585044
 Born           1  1.404067226089160E-002
 Born           2  6.149839956004946E-005
 CALCTMAT: IE=          39  ATOM:           5
 energy:          39  (0.486600228137323,0.206936876481326)
 Born           0   371.423073818849
 Born           1  1.387774055083248E-002
 Born           2  6.111623756161849E-005
 CALCTMAT: IE=          40  ATOM:           5
 energy:          40  (0.486600228137323,0.175100433945737)
 Born           0   370.061719343649
 Born           1  1.371993347961441E-002
 Born           2  6.013822524629319E-005
 CALCTMAT: IE=          41  ATOM:           5
 energy:          41  (0.486600228137323,0.143263991410149)
 Born           0   368.690379474514
 Born           1  1.355719072011468E-002
 Born           2  5.915503851048216E-005
 CALCTMAT: IE=          42  ATOM:           5
 energy:          42  (0.486600228137323,0.111427548874560)
 Born           0   367.306526467526
 Born           1  1.338934696430554E-002
 Born           2  5.817080476129755E-005
 CALCTMAT: IE=          43  ATOM:           5
 energy:          43  (0.486600228137323,7.959110633897150E-002)
 Born           0   365.907279705452
 Born           1  1.321627384920443E-002
 Born           2  5.719003836612100E-005
 CALCTMAT: IE=          44  ATOM:           5
 energy:          44  (0.486600228137323,4.775466380338290E-002)
 Born           0   364.489361138302
 Born           1  1.303789071171961E-002
 Born           2  5.621750239981487E-005
 CALCTMAT: IE=          45  ATOM:           5
 energy:          45  (0.486600228137323,1.591822126779430E-002)
 Born           0   363.049050286411
 Born           1  1.294222295198527E-002
 Born           2  5.525803359610472E-005
 atom:            5
 CALCTMAT: IE=           1  ATOM:           5
 energy:           1  (-0.600000000000000,2.511614065458324E-002)
 Born           0   689.506048332011
 Born           1  2.634530525552568E-002
 Born           2  1.084680787470274E-004
 CALCTMAT: IE=           2  ATOM:           5
 energy:           2  (-0.600000000000000,0.111427548874560)
 Born           0   689.819998636869
 Born           1  2.636913533061051E-002
 Born           2  1.087813986565190E-004
 CALCTMAT: IE=           3  ATOM:           5
 energy:           3  (-0.600000000000000,0.197738957094537)
 Born           0   690.526483130841
 Born           1  2.642586401096213E-002
 Born           2  1.094973446769194E-004
 CALCTMAT: IE=           4  ATOM:           5
 energy:           4  (-0.598721413022983,0.222855097749120)
 Born           0   690.345016865630
 Born           1  2.642982991902739E-002
 Born           2  1.096757497700631E-004
 CALCTMAT: IE=           5  ATOM:           5
 energy:           5  (-0.593276313934041,0.222855097749120)
 Born           0   688.390552942580
 Born           1  2.635153800657617E-002
 Born           2  1.092566526602204E-004
 CALCTMAT: IE=           6  ATOM:           5
 energy:           6  (-0.583533535725625,0.222855097749120)
 Born           0   684.903528461914
 Born           1  2.621173743766691E-002
 Born           2  1.085075431086437E-004
 CALCTMAT: IE=           7  ATOM:           5
 energy:           7  (-0.569581856247584,0.222855097749120)
 Born           0   679.932454969865
 Born           1  2.601217403936282E-002
 Born           2  1.074364915045614E-004
 CALCTMAT: IE=           8  ATOM:           5
 energy:           8  (-0.551551269439892,0.222855097749120)
 Born           0   673.546794034363
 Born           1  2.575535309430485E-002
 Born           2  1.060551158553538E-004
 CALCTMAT: IE=           9  ATOM:           5
 energy:           9  (-0.529610057386161,0.222855097749120)
 Born           0   665.834625766573
 Born           1  2.544445452010495E-002
 Born           2  1.043781891393571E-004
 CALCTMAT: IE=          10  ATOM:           5
 energy:          10  (-0.503963057570187,0.222855097749120)
 Born           0   656.900467513035
 Born           1  2.508325651522107E-002
 Born           2  1.024233252932474E-004
 CALCTMAT: IE=          11  ATOM:           5
 energy:          11  (-0.474849720169990,0.222855097749120)
 Born           0   646.862819524276
 Born           1  2.467605080326575E-002
 Born           2  1.002106705832172E-004
 CALCTMAT: IE=          12  ATOM:           5
 energy:          12  (-0.442541864323405,0.222855097749120)
 Born           0   635.851496362031
 Born           1  2.422755221452455E-002
 Born           2  9.776264414684169E-005
 CALCTMAT: IE=          13  ATOM:           5
 energy:          13  (-0.407341137536717,0.222855097749120)
 Born           0   624.004841716965
 Born           1  2.374280747169755E-002
 Born           2  9.510380316784038E-005
 CALCTMAT: IE=          14  ATOM:           5
 energy:          14  (-0.369576198231919,0.222855097749120)
 Born           0   611.466930054504
 Born           1  2.322710925726987E-002
 Born           2  9.226094824443477E-005
 CALCTMAT: IE=          15  ATOM:           5
 energy:          15  (-0.329599646689373,0.222855097749120)
 Born           0   598.384856521208
 Born           1  2.268592317370896E-002
 Born           2  8.926364630488267E-005
 CALCTMAT: IE=          16  ATOM:           5
 energy:          16  (-0.287784732691086,0.222855097749120)
 Born           0   584.906210916087
 Born           1  2.212483750967877E-002
 Born           2  8.614543852868905E-005
 CALCTMAT: IE=          17  ATOM:           5
 energy:          17  (-0.244521870471940,0.222855097749120)
 Born           0   571.176824085829
 Born           1  2.154954900449169E-002
 Born           2  8.294610466420535E-005
 CALCTMAT: IE=          18  ATOM:           5
 energy:          18  (-0.200214993462277,0.222855097749120)
 Born           0   557.338866801087
 Born           1  2.096590128048776E-002
 Born           2  7.971537646903450E-005
 CALCTMAT: IE=          19  ATOM:           5
 energy:          19  (-0.155277782831252,0.222855097749120)
 Born           0   543.529370449431
 Born           1  2.037999201791927E-002
 Born           2  7.651810086804771E-005
 CALCTMAT: IE=          20  ATOM:           5
 energy:          20  (-0.110129805031425,0.222855097749120)
 Born           0   529.879216862234
 Born           1  1.979834717704624E-002
 Born           2  7.343927754902556E-005
 CALCTMAT: IE=          21  ATOM:           5
 energy:          21  (-6.519259440040018E-002,0.222855097749120)
 Born           0   516.512587505350
 Born           1  1.922810020955533E-002
 Born           2  7.058384437575227E-005
 CALCTMAT: IE=          22  ATOM:           5
 energy:          22  (-2.088571739073730E-002,0.222855097749120)
 Born           0   503.546734546888
 Born           1  1.867699987965315E-002
 Born           2  6.806270324164989E-005
 CALCTMAT: IE=          23  ATOM:           5
 energy:          23  (2.237714482840941E-002,0.222855097749120)
 Born           0   491.091745673792
 Born           1  1.815299786051077E-002
 Born           2  6.596224934783873E-005
 CALCTMAT: IE=          24  ATOM:           5
 energy:          24  (6.419205882669649E-002,0.222855097749120)
 Born           0   479.249878982525
 Born           1  1.766336224690528E-002
 Born           2  6.431399753243950E-005
 CALCTMAT: IE=          25  ATOM:           5
 energy:          25  (0.104168610369242,0.222855097749120)
 Born           0   468.114285984221
 Born           1  1.721370627198199E-002
 Born           2  6.308945426610369E-005
 CALCTMAT: IE=          26  ATOM:           5
 energy:          26  (0.141933549674040,0.222855097749120)
 Born           0   457.767446352718
 Born           1  1.680747935805963E-002
 Born           2  6.222183864785533E-005
 CALCTMAT: IE=          27  ATOM:           5
 energy:          27  (0.177134276460728,0.222855097749120)
 Born           0   448.279934925346
 Born           1  1.644608722222479E-002
 Born           2  6.163332923361553E-005
 CALCTMAT: IE=          28  ATOM:           5
 energy:          28  (0.209442132307313,0.222855097749120)
 Born           0   439.709980667801
 Born           1  1.612939535413904E-002
 Born           2  6.125228446839216E-005
 CALCTMAT: IE=          29  ATOM:           5
 energy:          29  (0.238555469707510,0.222855097749120)
 Born           0   432.103906575672
 Born           1  1.585630602556872E-002
 Born           2  6.101961270492483E-005
 CALCTMAT: IE=          30  ATOM:           5
 energy:          30  (0.264202469523484,0.222855097749120)
 Born           0   425.497265031918
 Born           1  1.562523848485439E-002
 Born           2  6.088911735248622E-005
 CALCTMAT: IE=          31  ATOM:           5
 energy:          31  (0.286143681577216,0.222855097749120)
 Born           0   419.916383924924
 Born           1  1.543447042911416E-002
 Born           2  6.082566724444680E-005
 CALCTMAT: IE=          32  ATOM:           5
 energy:          32  (0.304174268384907,0.222855097749120)
 Born           0   415.380054947362
 Born           1  1.528235907126134E-002
 Born           2  6.080304310668361E-005
 CALCTMAT: IE=          33  ATOM:           5
 energy:          33  (0.318125947862948,0.222855097749120)
 Born           0   411.901154575761
 Born           1  1.516747496976377E-002
 Born           2  6.080210171773754E-005
 CALCTMAT: IE=          34  ATOM:           5
 energy:          34  (0.327868726071364,0.222855097749120)
 Born           0   409.488032188960
 Born           1  1.508867761669557E-002
 Born           2  6.080938742133056E-005
 CALCTMAT: IE=          35  ATOM:           5
 energy:          35  (0.333313825160306,0.222855097749120)
 Born           0   408.145231468562
 Born           1  1.504514345195227E-002
 Born           2  6.081615792181918E-005
 CALCTMAT: IE=          36  ATOM:           5
 energy:          36  (0.352394778694385,0.222855097749120)
 Born           0   403.473060547583
 Born           1  1.489539415346749E-002
 Born           2  6.085423915370611E-005
 CALCTMAT: IE=          37  ATOM:           5
 energy:          37  (0.413457681986974,0.222855097749120)
 Born           0   388.873453105074
 Born           1  1.444414836352858E-002
 Born           2  6.110513431664345E-005
 CALCTMAT: IE=          38  ATOM:           5
 energy:          38  (0.473193414749462,0.222855097749120)
 Born           0   375.116508631214
 Born           1  1.404067252203062E-002
 Born           2  6.149840178618471E-005
 CALCTMAT: IE=          39  ATOM:           5
 energy:          39  (0.486600228137323,0.206936876481326)
 Born           0   371.423073865362
 Born           1  1.387774080899708E-002
 Born           2  6.111623977400340E-005
 CALCTMAT: IE=          40  ATOM:           5
 energy:          40  (0.486600228137323,0.175100433945737)
 Born           0   370.061719391038
 Born           1  1.371993373495768E-002
 Born           2  6.013822742434487E-005
 CALCTMAT: IE=          41  ATOM:           5
 energy:          41  (0.486600228137323,0.143263991410149)
 Born           0   368.690379522801
 Born           1  1.355719097254780E-002
 Born           2  5.915504065417017E-005
 CALCTMAT: IE=          42  ATOM:           5
 energy:          42  (0.486600228137323,0.111427548874560)
 Born           0   367.306526516737
 Born           1  1.338934721373417E-002
 Born           2  5.817080687024342E-005
 CALCTMAT: IE=          43  ATOM:           5
 energy:          43  (0.486600228137323,7.959110633897150E-002)
 Born           0   365.907279755610
 Born           1  1.321627409553238E-002
 Born           2  5.719004044054157E-005
 CALCTMAT: IE=          44  ATOM:           5
 energy:          44  (0.486600228137323,4.775466380338290E-002)
 Born           0   364.489361189436
 Born           1  1.303789095485547E-002
 Born           2  5.621750444009818E-005
 CALCTMAT: IE=          45  ATOM:           5
 energy:          45  (0.486600228137323,1.591822126779430E-002)
 Born           0   363.049050338552
 Born           1  1.294222308179285E-002
 Born           2  5.525803560291945E-005
 atom:            6
 CALCTMAT: IE=           1  ATOM:           6
 energy:           1  (-0.600000000000000,2.511614065458324E-002)
 Born           0   686.079125123517
 Born           1  1.889746549260437E-002
 Born           2  3.085433774758240E-005
 CALCTMAT: IE=           2  ATOM:           6
 energy:           2  (-0.600000000000000,0.111427548874560)
 Born           0   686.401228291114
 Born           1  1.885398467001306E-002
 Born           2  3.061046102516874E-005
 CALCTMAT: IE=           3  ATOM:           6
 energy:           3  (-0.600000000000000,0.197738957094537)
 Born           0   687.125921153809
 Born           1  1.882139005378463E-002
 Born           2  3.038451910082054E-005
 CALCTMAT: IE=           4  ATOM:           6
 energy:           4  (-0.598721413022983,0.222855097749120)
 Born           0   686.951727917502
 Born           1  1.880225436377486E-002
 Born           2  3.030346339704495E-005
 CALCTMAT: IE=           5  ATOM:           6
 energy:           5  (-0.593276313934041,0.222855097749120)
 Born           0   684.997929462627
 Born           1  1.875254001814177E-002
 Born           2  3.022371176750477E-005
 CALCTMAT: IE=           6  ATOM:           6
 energy:           6  (-0.583533535725625,0.222855097749120)
 Born           0   681.512062399622
 Born           1  1.866380879781085E-002
 Born           2  3.008136881875617E-005
 CALCTMAT: IE=           7  ATOM:           6
 energy:           7  (-0.569581856247584,0.222855097749120)
 Born           0   676.542571110626
 Born           1  1.853723763138159E-002
 Born           2  2.987831929465433E-005
 CALCTMAT: IE=           8  ATOM:           6
 energy:           8  (-0.551551269439892,0.222855097749120)
 Born           0   670.158821548294
 Born           1  1.837451435909625E-002
 Born           2  2.961726154836843E-005
 CALCTMAT: IE=           9  ATOM:           6
 energy:           9  (-0.529610057386161,0.222855097749120)
 Born           0   662.448771888549
 Born           1  1.817778182605239E-002
 Born           2  2.930161280825787E-005
 CALCTMAT: IE=          10  ATOM:           6
 energy:          10  (-0.503963057570187,0.222855097749120)
 Born           0   653.516793763107
 Born           1  1.794958641575630E-002
 Born           2  2.893542111572654E-005
 CALCTMAT: IE=          11  ATOM:           6
 energy:          11  (-0.474849720169990,0.222855097749120)
 Born           0   643.481221082322
 Born           1  1.769281995638459E-002
 Born           2  2.852326560245994E-005
 CALCTMAT: IE=          12  ATOM:           6
 energy:          12  (-0.442541864323405,0.222855097749120)
 Born           0   632.471685285322
 Born           1  1.741065615041682E-002
 Born           2  2.807014751164542E-005
 CALCTMAT: IE=          13  ATOM:           6
 energy:          13  (-0.407341137536717,0.222855097749120)
 Born           0   620.626334808477
 Born           1  1.710648365563739E-002
 Born           2  2.758137549606684E-005
 CALCTMAT: IE=          14  ATOM:           6
 energy:          14  (-0.369576198231919,0.222855097749120)
 Born           0   608.089042397750
 Born           1  1.678383812284497E-002
 Born           2  2.706244835477493E-005
 CALCTMAT: IE=          15  ATOM:           6
 energy:          15  (-0.329599646689373,0.222855097749120)
 Born           0   595.006702048151
 Born           1  1.644633555963361E-002
 Born           2  2.651893968873763E-005
 CALCTMAT: IE=          16  ATOM:           6
 energy:          16  (-0.287784732691086,0.222855097749120)
 Born           0   581.526711944916
 Born           1  1.609760955804271E-002
 Born           2  2.595638884262147E-005
 CALCTMAT: IE=          17  ATOM:           6
 energy:          17  (-0.244521870471940,0.222855097749120)
 Born           0   567.794732653715
 Born           1  1.574125547190454E-002
 Born           2  2.538020662493205E-005
 CALCTMAT: IE=          18  ATOM:           6
 energy:          18  (-0.200214993462277,0.222855097749120)
 Born           0   553.952801906391
 Born           1  1.538078603758752E-002
 Born           2  2.479561122844198E-005
 CALCTMAT: IE=          19  ATOM:           6
 energy:          19  (-0.155277782831252,0.222855097749120)
 Born           0   540.137876921212
 Born           1  1.501960567327316E-002
 Born           2  2.420762482662140E-005
 CALCTMAT: IE=          20  ATOM:           6
 energy:          20  (-0.110129805031425,0.222855097749120)
 Born           0   526.480852793096
 Born           1  1.466101387084765E-002
 Born           2  2.362117954831033E-005
 CALCTMAT: IE=          21  ATOM:           6
 energy:          21  (-6.519259440040018E-002,0.222855097749120)
 Born           0   513.106045820809
 Born           1  1.430824525697522E-002
 Born           2  2.304137209287617E-005
 CALCTMAT: IE=          22  ATOM:           6
 energy:          22  (-2.088571739073730E-002,0.222855097749120)
 Born           0   500.130996020395
 Born           1  1.396453014019376E-002
 Born           2  2.247379667814486E-005
 CALCTMAT: IE=          23  ATOM:           6
 energy:          23  (2.237714482840941E-002,0.222855097749120)
 Born           0   487.666241919004
 Born           1  1.363311368365709E-002
 Born           2  2.192467072398240E-005
 CALCTMAT: IE=          24  ATOM:           6
 energy:          24  (6.419205882669649E-002,0.222855097749120)
 Born           0   475.814620999512
 Born           1  1.331716558542023E-002
 Born           2  2.140044722116395E-005
 CALCTMAT: IE=          25  ATOM:           6
 energy:          25  (0.104168610369242,0.222855097749120)
 Born           0   464.669907458029
 Born           1  1.301960527520206E-002
 Born           2  2.090706270814594E-005
 CALCTMAT: IE=          26  ATOM:           6
 energy:          26  (0.141933549674040,0.222855097749120)
 Born           0   454.315135902862
 Born           1  1.274295348795572E-002
 Born           2  2.044935750628902E-005
 CALCTMAT: IE=          27  ATOM:           6
 energy:          27  (0.177134276460728,0.222855097749120)
 Born           0   444.821272887116
 Born           1  1.248927689214678E-002
 Born           2  2.003094291198271E-005
 CALCTMAT: IE=          28  ATOM:           6
 energy:          28  (0.209442132307313,0.222855097749120)
 Born           0   436.246724866911
 Born           1  1.226020755101787E-002
 Born           2  1.965437133206088E-005
 CALCTMAT: IE=          29  ATOM:           6
 energy:          29  (0.238555469707510,0.222855097749120)
 Born           0   428.637776269525
 Born           1  1.205699601224252E-002
 Born           2  1.932138635682091E-005
 CALCTMAT: IE=          30  ATOM:           6
 energy:          30  (0.264202469523484,0.222855097749120)
 Born           0   422.029760377143
 Born           1  1.188057313309084E-002
 Born           2  1.903314364968866E-005
 CALCTMAT: IE=          31  ATOM:           6
 energy:          31  (0.286143681577216,0.222855097749120)
 Born           0   416.448661688217
 Born           1  1.173161075879768E-002
 Born           2  1.879038078568697E-005
 CALCTMAT: IE=          32  ATOM:           6
 energy:          32  (0.304174268384907,0.222855097749120)
 Born           0   411.912866812190
 Born           1  1.161057745799313E-002
 Born           2  1.859354448357616E-005
 CALCTMAT: IE=          33  ATOM:           6
 energy:          33  (0.318125947862948,0.222855097749120)
 Born           0   408.434844609114
 Born           1  1.151778722332064E-002
 Born           2  1.844288615653300E-005
 CALCTMAT: IE=          34  ATOM:           6
 energy:          34  (0.327868726071364,0.222855097749120)
 Born           0   406.022584519148
 Born           1  1.145343909567174E-002
 Born           2  1.833853163263620E-005
 CALCTMAT: IE=          35  ATOM:           6
 energy:          35  (0.333313825160306,0.222855097749120)
 Born           0   404.680356914689
 Born           1  1.141763754200825E-002
 Born           2  1.828051511203559E-005
 CALCTMAT: IE=          36  ATOM:           6
 energy:          36  (0.352394778694385,0.222855097749120)
 Born           0   400.010722357298
 Born           1  1.129309923270016E-002
 Born           2  1.807893971355158E-005
 CALCTMAT: IE=          37  ATOM:           6
 energy:          37  (0.413457681986974,0.222855097749120)
 Born           0   385.425010244382
 Born           1  1.090424265026270E-002
 Born           2  1.745185093156532E-005
 CALCTMAT: IE=          38  ATOM:           6
 energy:          38  (0.473193414749462,0.222855097749120)
 Born           0   371.690601137577
 Born           1  1.053823232733298E-002
 Born           2  1.686459395911014E-005
 CALCTMAT: IE=          39  ATOM:           6
 energy:          39  (0.486600228137323,0.206936876481326)
 Born           0   367.971723665336
 Born           1  1.043904616028418E-002
 Born           2  1.670968541805433E-005
 CALCTMAT: IE=          40  ATOM:           6
 energy:          40  (0.486600228137323,0.175100433945737)
 Born           0   366.545780112289
 Born           1  1.040066284560844E-002
 Born           2  1.665526658563939E-005
 CALCTMAT: IE=          41  ATOM:           6
 energy:          41  (0.486600228137323,0.143263991410149)
 Born           0   365.108294326282
 Born           1  1.036170168466439E-002
 Born           2  1.659911826712331E-005
 CALCTMAT: IE=          42  ATOM:           6
 energy:          42  (0.486600228137323,0.111427548874560)
 Born           0   363.656613321085
 Born           1  1.032207870124799E-002
 Born           2  1.654107421959111E-005
 CALCTMAT: IE=          43  ATOM:           6
 energy:          43  (0.486600228137323,7.959110633897150E-002)
 Born           0   362.187713663206
 Born           1  1.028170144030385E-002
 Born           2  1.648096176579337E-005
 CALCTMAT: IE=          44  ATOM:           6
 energy:          44  (0.486600228137323,4.775466380338290E-002)
 Born           0   360.698155216235
 Born           1  1.024046818948734E-002
 Born           2  1.641860239908485E-005
 CALCTMAT: IE=          45  ATOM:           6
 energy:          45  (0.486600228137323,1.591822126779430E-002)
 Born           0   359.184034675820
 Born           1  1.019826712901323E-002
 Born           2  1.635381206396085E-005
 atom:            6
 CALCTMAT: IE=           1  ATOM:           6
 energy:           1  (-0.600000000000000,2.511614065458324E-002)
 Born           0   686.079125124966
 Born           1  1.889746548969946E-002
 Born           2  3.085433776773217E-005
 CALCTMAT: IE=           2  ATOM:           6
 energy:           2  (-0.600000000000000,0.111427548874560)
 Born           0   686.401228292558
 Born           1  1.885398466714453E-002
 Born           2  3.061046102703529E-005
 CALCTMAT: IE=           3  ATOM:           6
 energy:           3  (-0.600000000000000,0.197738957094537)
 Born           0   687.125921155240
 Born           1  1.882139005091541E-002
 Born           2  3.038451912364374E-005
 CALCTMAT: IE=           4  ATOM:           6
 energy:           4  (-0.598721413022983,0.222855097749120)
 Born           0   686.951727918928
 Born           1  1.880225436086585E-002
 Born           2  3.030346342067084E-005
 CALCTMAT: IE=           5  ATOM:           6
 energy:           5  (-0.593276313934041,0.222855097749120)
 Born           0   684.997929464054
 Born           1  1.875254001526598E-002
 Born           2  3.022371180608330E-005
 CALCTMAT: IE=           6  ATOM:           6
 energy:           6  (-0.583533535725625,0.222855097749120)
 Born           0   681.512062401052
 Born           1  1.866380879493511E-002
 Born           2  3.008136882843458E-005
 CALCTMAT: IE=           7  ATOM:           6
 energy:           7  (-0.569581856247584,0.222855097749120)
 Born           0   676.542571112061
 Born           1  1.853723762852542E-002
 Born           2  2.987831932707193E-005
 CALCTMAT: IE=           8  ATOM:           6
 energy:           8  (-0.551551269439892,0.222855097749120)
 Born           0   670.158821549733
 Born           1  1.837451435629218E-002
 Born           2  2.961726154091257E-005
 CALCTMAT: IE=           9  ATOM:           6
 energy:           9  (-0.529610057386161,0.222855097749120)
 Born           0   662.448771889995
 Born           1  1.817778182329146E-002
 Born           2  2.930161281072317E-005
 CALCTMAT: IE=          10  ATOM:           6
 energy:          10  (-0.503963057570187,0.222855097749120)
 Born           0   653.516793764560
 Born           1  1.794958641300375E-002
 Born           2  2.893542114822415E-005
 CALCTMAT: IE=          11  ATOM:           6
 energy:          11  (-0.474849720169990,0.222855097749120)
 Born           0   643.481221083783
 Born           1  1.769281995372753E-002
 Born           2  2.852326559988904E-005
 CALCTMAT: IE=          12  ATOM:           6
 energy:          12  (-0.442541864323405,0.222855097749120)
 Born           0   632.471685286794
 Born           1  1.741065614773409E-002
 Born           2  2.807014753648958E-005
 CALCTMAT: IE=          13  ATOM:           6
 energy:          13  (-0.407341137536717,0.222855097749120)
 Born           0   620.626334809959
 Born           1  1.710648365306587E-002
 Born           2  2.758137549086986E-005
 CALCTMAT: IE=          14  ATOM:           6
 energy:          14  (-0.369576198231919,0.222855097749120)
 Born           0   608.089042399245
 Born           1  1.678383812028325E-002
 Born           2  2.706244836960545E-005
 CALCTMAT: IE=          15  ATOM:           6
 energy:          15  (-0.329599646689373,0.222855097749120)
 Born           0   595.006702049659
 Born           1  1.644633555713296E-002
 Born           2  2.651893970176972E-005
 CALCTMAT: IE=          16  ATOM:           6
 energy:          16  (-0.287784732691086,0.222855097749120)
 Born           0   581.526711946438
 Born           1  1.609760955562574E-002
 Born           2  2.595638883565242E-005
 CALCTMAT: IE=          17  ATOM:           6
 energy:          17  (-0.244521870471940,0.222855097749120)
 Born           0   567.794732655252
 Born           1  1.574125546953261E-002
 Born           2  2.538020663142793E-005
 CALCTMAT: IE=          18  ATOM:           6
 energy:          18  (-0.200214993462277,0.222855097749120)
 Born           0   553.952801907946
 Born           1  1.538078603527140E-002
 Born           2  2.479561124127122E-005
 CALCTMAT: IE=          19  ATOM:           6
 energy:          19  (-0.155277782831252,0.222855097749120)
 Born           0   540.137876922784
 Born           1  1.501960567099804E-002
 Born           2  2.420762483199221E-005
 CALCTMAT: IE=          20  ATOM:           6
 energy:          20  (-0.110129805031425,0.222855097749120)
 Born           0   526.480852794687
 Born           1  1.466101386865357E-002
 Born           2  2.362117955241532E-005
 CALCTMAT: IE=          21  ATOM:           6
 energy:          21  (-6.519259440040018E-002,0.222855097749120)
 Born           0   513.106045822419
 Born           1  1.430824525482875E-002
 Born           2  2.304137210557968E-005
 CALCTMAT: IE=          22  ATOM:           6
 energy:          22  (-2.088571739073730E-002,0.222855097749120)
 Born           0   500.130996022025
 Born           1  1.396453013808738E-002
 Born           2  2.247379671798192E-005
 CALCTMAT: IE=          23  ATOM:           6
 energy:          23  (2.237714482840941E-002,0.222855097749120)
 Born           0   487.666241920653
 Born           1  1.363311368161162E-002
 Born           2  2.192467075607959E-005
 CALCTMAT: IE=          24  ATOM:           6
 energy:          24  (6.419205882669649E-002,0.222855097749120)
 Born           0   475.814621001180
 Born           1  1.331716558342202E-002
 Born           2  2.140044722278897E-005
 CALCTMAT: IE=          25  ATOM:           6
 energy:          25  (0.104168610369242,0.222855097749120)
 Born           0   464.669907459714
 Born           1  1.301960527326068E-002
 Born           2  2.090706271446004E-005
 CALCTMAT: IE=          26  ATOM:           6
 energy:          26  (0.141933549674040,0.222855097749120)
 Born           0   454.315135904563
 Born           1  1.274295348605406E-002
 Born           2  2.044935750156087E-005
 CALCTMAT: IE=          27  ATOM:           6
 energy:          27  (0.177134276460728,0.222855097749120)
 Born           0   444.821272888831
 Born           1  1.248927689027332E-002
 Born           2  2.003094294280740E-005
 CALCTMAT: IE=          28  ATOM:           6
 energy:          28  (0.209442132307313,0.222855097749120)
 Born           0   436.246724868638
 Born           1  1.226020754919935E-002
 Born           2  1.965437134971967E-005
 CALCTMAT: IE=          29  ATOM:           6
 energy:          29  (0.238555469707510,0.222855097749120)
 Born           0   428.637776271261
 Born           1  1.205699601045313E-002
 Born           2  1.932138637578034E-005
 CALCTMAT: IE=          30  ATOM:           6
 energy:          30  (0.264202469523484,0.222855097749120)
 Born           0   422.029760378887
 Born           1  1.188057313133629E-002
 Born           2  1.903314366827813E-005
 CALCTMAT: IE=          31  ATOM:           6
 energy:          31  (0.286143681577216,0.222855097749120)
 Born           0   416.448661689967
 Born           1  1.173161075706535E-002
 Born           2  1.879038077988167E-005
 CALCTMAT: IE=          32  ATOM:           6
 energy:          32  (0.304174268384907,0.222855097749120)
 Born           0   411.912866813944
 Born           1  1.161057745627845E-002
 Born           2  1.859354449629934E-005
 CALCTMAT: IE=          33  ATOM:           6
 energy:          33  (0.318125947862948,0.222855097749120)
 Born           0   408.434844610870
 Born           1  1.151778722162507E-002
 Born           2  1.844288613888128E-005
 CALCTMAT: IE=          34  ATOM:           6
 energy:          34  (0.327868726071364,0.222855097749120)
 Born           0   406.022584520906
 Born           1  1.145343909399174E-002
 Born           2  1.833853161527782E-005
 CALCTMAT: IE=          35  ATOM:           6
 energy:          35  (0.333313825160306,0.222855097749120)
 Born           0   404.680356916448
 Born           1  1.141763754031680E-002
 Born           2  1.828051512182038E-005
 CALCTMAT: IE=          36  ATOM:           6
 energy:          36  (0.352394778694385,0.222855097749120)
 Born           0   400.010722359060
 Born           1  1.129309923100708E-002
 Born           2  1.807893971712725E-005
 CALCTMAT: IE=          37  ATOM:           6
 energy:          37  (0.413457681986974,0.222855097749120)
 Born           0   385.425010246149
 Born           1  1.090424264865729E-002
 Born           2  1.745185093818059E-005
 CALCTMAT: IE=          38  ATOM:           6
 energy:          38  (0.473193414749462,0.222855097749120)
 Born           0   371.690601139341
 Born           1  1.053823232578469E-002
 Born           2  1.686459396948173E-005
 CALCTMAT: IE=          39  ATOM:           6
 energy:          39  (0.486600228137323,0.206936876481326)
 Born           0   367.971723667121
 Born           1  1.043904615876041E-002
 Born           2  1.670968541193073E-005
 CALCTMAT: IE=          40  ATOM:           6
 energy:          40  (0.486600228137323,0.175100433945737)
 Born           0   366.545780114119
 Born           1  1.040066284409395E-002
 Born           2  1.665526659692324E-005
 CALCTMAT: IE=          41  ATOM:           6
 energy:          41  (0.486600228137323,0.143263991410149)
 Born           0   365.108294328157
 Born           1  1.036170168312075E-002
 Born           2  1.659911828143680E-005
 CALCTMAT: IE=          42  ATOM:           6
 energy:          42  (0.486600228137323,0.111427548874560)
 Born           0   363.656613323009
 Born           1  1.032207869973297E-002
 Born           2  1.654107423333387E-005
 CALCTMAT: IE=          43  ATOM:           6
 energy:          43  (0.486600228137323,7.959110633897150E-002)
 Born           0   362.187713665178
 Born           1  1.028170143881017E-002
 Born           2  1.648096177715707E-005
 CALCTMAT: IE=          44  ATOM:           6
 energy:          44  (0.486600228137323,4.775466380338290E-002)
 Born           0   360.698155218257
 Born           1  1.024046818798465E-002
 Born           2  1.641860241643470E-005
 CALCTMAT: IE=          45  ATOM:           6
 energy:          45  (0.486600228137323,1.591822126779430E-002)
 Born           0   359.184034677894
 Born           1  1.019826712752232E-002
 Born           2  1.635381208320033E-005
TBREF: GREF for energy:    1   -0.60000000    0.02511614
TBREF: GREF for energy:    2   -0.60000000    0.11142755
TBREF: GREF for energy:    3   -0.60000000    0.19773896
TBREF: GREF for energy:    4   -0.59872141    0.22285510
TBREF: GREF for energy:    5   -0.59327631    0.22285510
TBREF: GREF for energy:    6   -0.58353354    0.22285510
TBREF: GREF for energy:    7   -0.56958186    0.22285510
TBREF: GREF for energy:    8   -0.55155127    0.22285510
TBREF: GREF for energy:    9   -0.52961006    0.22285510
TBREF: GREF for energy:   10   -0.50396306    0.22285510
TBREF: GREF for energy:   11   -0.47484972    0.22285510
TBREF: GREF for energy:   12   -0.44254186    0.22285510
TBREF: GREF for energy:   13   -0.40734114    0.22285510
TBREF: GREF for energy:   14   -0.36957620    0.22285510
TBREF: GREF for energy:   15   -0.32959965    0.22285510
TBREF: GREF for energy:   16   -0.28778473    0.22285510
TBREF: GREF for energy:   17   -0.24452187    0.22285510
TBREF: GREF for energy:   18   -0.20021499    0.22285510
TBREF: GREF for energy:   19   -0.15527778    0.22285510
TBREF: GREF for energy:   20   -0.11012981    0.22285510
TBREF: GREF for energy:   21   -0.06519259    0.22285510
TBREF: GREF for energy:   22   -0.02088572    0.22285510
TBREF: GREF for energy:   23    0.02237714    0.22285510
TBREF: GREF for energy:   24    0.06419206    0.22285510
TBREF: GREF for energy:   25    0.10416861    0.22285510
TBREF: GREF for energy:   26    0.14193355    0.22285510
TBREF: GREF for energy:   27    0.17713428    0.22285510
TBREF: GREF for energy:   28    0.20944213    0.22285510
TBREF: GREF for energy:   29    0.23855547    0.22285510
TBREF: GREF for energy:   30    0.26420247    0.22285510
TBREF: GREF for energy:   31    0.28614368    0.22285510
TBREF: GREF for energy:   32    0.30417427    0.22285510
TBREF: GREF for energy:   33    0.31812595    0.22285510
TBREF: GREF for energy:   34    0.32786873    0.22285510
TBREF: GREF for energy:   35    0.33331383    0.22285510
TBREF: GREF for energy:   36    0.35239478    0.22285510
TBREF: GREF for energy:   37    0.41345768    0.22285510
TBREF: GREF for energy:   38    0.47319341    0.22285510
TBREF: GREF for energy:   39    0.48660023    0.20693688
TBREF: GREF for energy:   40    0.48660023    0.17510043
TBREF: GREF for energy:   41    0.48660023    0.14326399
TBREF: GREF for energy:   42    0.48660023    0.11142755
TBREF: GREF for energy:   43    0.48660023    0.07959111
TBREF: GREF for energy:   44    0.48660023    0.04775466
TBREF: GREF for energy:   45    0.48660023    0.01591822
===============================================================================
                              < KKR1a finished >
===============================================================================


===============================================================================
      Inversion algorithm used : BANDED MATRIX (slab)
===============================================================================

 ************ IE =   1 ENERGY =  -0.600000   0.025116 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||
 ************ IE =   2 ENERGY =  -0.600000   0.111428 KMESH =   3
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 ||||||||||||||||||||||||||||||||||||||||||||||
 ************ IE =   3 ENERGY =  -0.600000   0.197739 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||
 ************ IE =   4 ENERGY =  -0.598721   0.222855 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||
 ************ IE =   5 ENERGY =  -0.593276   0.222855 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||
 ************ IE =   6 ENERGY =  -0.583534   0.222855 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||
 ************ IE =   7 ENERGY =  -0.569582   0.222855 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||
 ************ IE =   8 ENERGY =  -0.551551   0.222855 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||
 ************ IE =   9 ENERGY =  -0.529610   0.222855 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||
 ************ IE =  10 ENERGY =  -0.503963   0.222855 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||
 ************ IE =  11 ENERGY =  -0.474850   0.222855 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||
 ************ IE =  12 ENERGY =  -0.442542   0.222855 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||
 ************ IE =  13 ENERGY =  -0.407341   0.222855 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||
 ************ IE =  14 ENERGY =  -0.369576   0.222855 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||
 ************ IE =  15 ENERGY =  -0.329600   0.222855 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||
 ************ IE =  16 ENERGY =  -0.287785   0.222855 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||
 ************ IE =  17 ENERGY =  -0.244522   0.222855 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||
 ************ IE =  18 ENERGY =  -0.200215   0.222855 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||
 ************ IE =  19 ENERGY =  -0.155278   0.222855 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||
 ************ IE =  20 ENERGY =  -0.110130   0.222855 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||
 ************ IE =  21 ENERGY =  -0.065193   0.222855 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||
 ************ IE =  22 ENERGY =  -0.020886   0.222855 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||
 ************ IE =  23 ENERGY =   0.022377   0.222855 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||
 ************ IE =  24 ENERGY =   0.064192   0.222855 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||
 ************ IE =  25 ENERGY =   0.104169   0.222855 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||
 ************ IE =  26 ENERGY =   0.141934   0.222855 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||
 ************ IE =  27 ENERGY =   0.177134   0.222855 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||
 ************ IE =  28 ENERGY =   0.209442   0.222855 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||
 ************ IE =  29 ENERGY =   0.238555   0.222855 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||
 ************ IE =  30 ENERGY =   0.264202   0.222855 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||
 ************ IE =  31 ENERGY =   0.286144   0.222855 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||
 ************ IE =  32 ENERGY =   0.304174   0.222855 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||
 ************ IE =  33 ENERGY =   0.318126   0.222855 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||
 ************ IE =  34 ENERGY =   0.327869   0.222855 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||
 ************ IE =  35 ENERGY =   0.333314   0.222855 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||
 ************ IE =  36 ENERGY =   0.352395   0.222855 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||
 ************ IE =  37 ENERGY =   0.413458   0.222855 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||
 ************ IE =  38 ENERGY =   0.473193   0.222855 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||
 ************ IE =  39 ENERGY =   0.486600   0.206937 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||
 ************ IE =  40 ENERGY =   0.486600   0.175100 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||
 ************ IE =  41 ENERGY =   0.486600   0.143264 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||
 ************ IE =  42 ENERGY =   0.486600   0.111428 KMESH =   3
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 ||||||||||||||||||||||||||||||||||||||||||||||
 ************ IE =  43 ENERGY =   0.486600   0.079591 KMESH =   3
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 ||||||||||||||||||||||||||||||||||||||||||||||
 ************ IE =  44 ENERGY =   0.486600   0.047755 KMESH =   2
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
 ************ IE =  45 ENERGY =   0.486600   0.015918 KMESH =   1
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 ||||||||||||||||||||||||||||||||||||||||||||||||||||
 ************ IE =   1 ENERGY =  -0.600000   0.025116 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||
 ************ IE =   2 ENERGY =  -0.600000   0.111428 KMESH =   3
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 ||||||||||||||||||||||||||||||||||||||||||||||
 ************ IE =   3 ENERGY =  -0.600000   0.197739 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||
 ************ IE =   4 ENERGY =  -0.598721   0.222855 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||
 ************ IE =   5 ENERGY =  -0.593276   0.222855 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||
 ************ IE =   6 ENERGY =  -0.583534   0.222855 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||
 ************ IE =   7 ENERGY =  -0.569582   0.222855 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||
 ************ IE =   8 ENERGY =  -0.551551   0.222855 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||
 ************ IE =   9 ENERGY =  -0.529610   0.222855 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||
 ************ IE =  10 ENERGY =  -0.503963   0.222855 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||
 ************ IE =  11 ENERGY =  -0.474850   0.222855 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||
 ************ IE =  12 ENERGY =  -0.442542   0.222855 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||
 ************ IE =  13 ENERGY =  -0.407341   0.222855 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||
 ************ IE =  14 ENERGY =  -0.369576   0.222855 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||
 ************ IE =  15 ENERGY =  -0.329600   0.222855 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||
 ************ IE =  16 ENERGY =  -0.287785   0.222855 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||
 ************ IE =  17 ENERGY =  -0.244522   0.222855 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||
 ************ IE =  18 ENERGY =  -0.200215   0.222855 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||
 ************ IE =  19 ENERGY =  -0.155278   0.222855 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||
 ************ IE =  20 ENERGY =  -0.110130   0.222855 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||
 ************ IE =  21 ENERGY =  -0.065193   0.222855 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||
 ************ IE =  22 ENERGY =  -0.020886   0.222855 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||
 ************ IE =  23 ENERGY =   0.022377   0.222855 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||
 ************ IE =  24 ENERGY =   0.064192   0.222855 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||
 ************ IE =  25 ENERGY =   0.104169   0.222855 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||
 ************ IE =  26 ENERGY =   0.141934   0.222855 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||
 ************ IE =  27 ENERGY =   0.177134   0.222855 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||
 ************ IE =  28 ENERGY =   0.209442   0.222855 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||
 ************ IE =  29 ENERGY =   0.238555   0.222855 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||
 ************ IE =  30 ENERGY =   0.264202   0.222855 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||
 ************ IE =  31 ENERGY =   0.286144   0.222855 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||
 ************ IE =  32 ENERGY =   0.304174   0.222855 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||
 ************ IE =  33 ENERGY =   0.318126   0.222855 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||
 ************ IE =  34 ENERGY =   0.327869   0.222855 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||
 ************ IE =  35 ENERGY =   0.333314   0.222855 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||
 ************ IE =  36 ENERGY =   0.352395   0.222855 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||
 ************ IE =  37 ENERGY =   0.413458   0.222855 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||
 ************ IE =  38 ENERGY =   0.473193   0.222855 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||
 ************ IE =  39 ENERGY =   0.486600   0.206937 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||
 ************ IE =  40 ENERGY =   0.486600   0.175100 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||
 ************ IE =  41 ENERGY =   0.486600   0.143264 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||
 ************ IE =  42 ENERGY =   0.486600   0.111428 KMESH =   3
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 ||||||||||||||||||||||||||||||||||||||||||||||
 ************ IE =  43 ENERGY =   0.486600   0.079591 KMESH =   3
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 ||||||||||||||||||||||||||||||||||||||||||||||
 ************ IE =  44 ENERGY =   0.486600   0.047755 KMESH =   2
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
 ************ IE =  45 ENERGY =   0.486600   0.015918 KMESH =   1
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 ||||||||||||||||||||||||||||||||||||||||||||||||||||
===============================================================================
                              < KKR1b finished >
===============================================================================

 atom           1
 energy           1 (-0.600000000000000,2.511614065458324E-002)
 Born           0   686.079125123516
 Born           1  1.889746549260167E-002
 Born           2  3.085433775030918E-005
 energy           2 (-0.600000000000000,0.111427548874560)
 Born           0   686.401228291114
 Born           1  1.885398467001680E-002
 Born           2  3.061046101897918E-005
 energy           3 (-0.600000000000000,0.197738957094537)
 Born           0   687.125921153809
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 energy          31 (0.286143681577216,0.222855097749120)
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 energy          36 (0.352394778694385,0.222855097749120)
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 Born           0   371.690601137577
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 Born           2  1.635381208320033E-005

##############################################################################
               l-decomposed valence charges and magnetic moments
##############################################################################

   ATOM        Ne spin dn  Ne spin up    m_spin
   =================================================
      1   s =  0.00131799  0.00131799    0.0000
          p =  0.00056238  0.00056238    0.0000
          d =  0.00010558  0.00010558    0.0000
          ns  -0.00000227 -0.00000227   -0.0000
          ------------------------------------
          TOT  0.00198368  0.00198368    0.0000
                           0.00396735
   ===========================================
      2   s =  0.05741133  0.05741133    0.0000
          p =  0.03913435  0.03913435    0.0000
          d =  0.01708432  0.01708432   -0.0000
          ns   0.00010749  0.00010749    0.0000
          ------------------------------------
          TOT  0.11373749  0.11373749    0.0000
                           0.22747498
   ===========================================
      3   s =  0.29759493  0.29759493    0.0000
          p =  0.26039890  0.26039890    0.0000
          d =  3.25846100  3.25846090   -0.0000
          ns  -0.00379468 -0.00379468   -0.0000
          ------------------------------------
          TOT  3.81266015  3.81266006   -0.0000
                           7.62532021
   ===========================================
      4   s =  0.29759493  0.29759493    0.0000
          p =  0.26039890  0.26039890    0.0000
          d =  3.25846100  3.25846090   -0.0000
          ns  -0.00379468 -0.00379468   -0.0000
          ------------------------------------
          TOT  3.81266015  3.81266006   -0.0000
                           7.62532021
   ===========================================
      5   s =  0.05741133  0.05741133    0.0000
          p =  0.03913435  0.03913435    0.0000
          d =  0.01708432  0.01708432   -0.0000
          ns   0.00010749  0.00010749    0.0000
          ------------------------------------
          TOT  0.11373749  0.11373749    0.0000
                           0.22747498
   ===========================================
      6   s =  0.00131799  0.00131799    0.0000
          p =  0.00056238  0.00056238    0.0000
          d =  0.00010558  0.00010558    0.0000
          ns  -0.00000227 -0.00000227   -0.0000
          ------------------------------------
          TOT  0.00198368  0.00198368    0.0000
                           0.00396735

##############################################################################

 Sum of valence charges of atoms (local summation)   15.7135250878288

##############################################################################
                                 CORE  STATES
##############################################################################
    nuclear charge    0.000000         core charge =     0.000000
    nuclear charge    0.000000         core charge =     0.000000
    nuclear charge   26.000000         core charge =    18.000000
    nuclear charge   26.000000         core charge =    18.000000
    nuclear charge    0.000000         core charge =     0.000000
    nuclear charge    0.000000         core charge =     0.000000

##############################################################################

===============================================================================
                              < KKR1c finished >
===============================================================================


*******************************************************************************
                   ****** ITERATION :   9 OUT OF  10 ******
*******************************************************************************

  Atom    1 charge in wigner seitz cell =  0.003967
       spin moment in wigner seitz cell =  0.000000
  =============================================================================
  Atom    2 charge in wigner seitz cell =  0.227475
       spin moment in wigner seitz cell =  0.000000
  =============================================================================
  Atom    3 charge in wigner seitz cell = 25.625320
       spin moment in wigner seitz cell = -0.000000
  =============================================================================
  Atom    4 charge in wigner seitz cell = 25.625320
       spin moment in wigner seitz cell = -0.000000
  =============================================================================
  Atom    5 charge in wigner seitz cell =  0.227475
       spin moment in wigner seitz cell =  0.000000
  =============================================================================
  Atom    6 charge in wigner seitz cell =  0.003967
       spin moment in wigner seitz cell =  0.000000

+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   9 charge neutrality in unit cell =    -0.286475
                    TOTAL mag. moment in unit cell =    -0.000000

                old E Fermi   0.4866002281 Delta E_F =  -0.31614013E-02
                new E FERMI   0.4897616294  DOS(E_F) =    15.102739
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++

===============================================================================
                          INTERFACE MADELUNG POTENTIALS

                ATOM   Delta_Q     MONOPOLE       DIPOLE
               ---------------------------------------------
                  1    0.003967  1.003598D-01  1.246006D-03
                  2    0.227475 -1.571433D-01  5.044724D-02
                  3   -0.374680 -5.708663D-03  3.467426D-02
                  4   -0.374680 -5.708663D-03 -3.467426D-02
                  5    0.227475 -1.571433D-01 -5.044724D-02
                  6    0.003967  1.003598D-01 -1.246006D-03
               ---------------------------------------------

===============================================================================
 in espcb:           1           0           5           3
 in espcb:           2           0           5           3
 in espcb:           3           0           5           3
 in espcb:           4           1           5           3
 in espcb:           5           1           5           3
 in espcb:           1           0           6           3
 in espcb:           2           0           6           3
 in espcb:           3           0           6           3
 in espcb:           4           1           6           3
 in espcb:           5           1           6           3
 in espcb:           1           0           7           4
 in espcb:           2           0           7           4
 in espcb:           3           0           7           4
 in espcb:           4           1           7           4
 in espcb:           5           1           7           4
 in espcb:           1           0           8           4
 in espcb:           2           0           8           4
 in espcb:           3           0           8           4
 in espcb:           4           1           8           4
 in espcb:           5           1           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
 Including cutoff of vxc for small density
 Including cutoff of vxc for small density
 Vacancies are ignored for VBC
  VOL INT.    54.244587223  VAV INT.   -48.777856192  VMT ZERO     0.899220709
===============================================================================

 MIXSTR  1.000000000000000E-002
      rms-error for atom  1 :v+ + v- =  3.0995D-01  ,  v+ - v- =  3.2930D-12
      rms-error non spherical contribution for atom   1 :v+ + v- =  3.3336D-02  ,  v+ - v- =  3.2514D-12
      rms-error for atom  2 :v+ + v- =  8.8970D-02  ,  v+ - v- =  6.9041D-11
      rms-error non spherical contribution for atom   2 :v+ + v- =  1.3233D-01  ,  v+ - v- =  6.1451D-11
      rms-error for atom  3 :v+ + v- =  1.6201D-01  ,  v+ - v- =  7.3811D-07
      rms-error non spherical contribution for atom   3 :v+ + v- =  1.4481D-01  ,  v+ - v- =  2.3965D-10
      rms-error for atom  4 :v+ + v- =  1.6201D-01  ,  v+ - v- =  7.3811D-07
      rms-error non spherical contribution for atom   4 :v+ + v- =  1.4481D-01  ,  v+ - v- =  2.3965D-10
      rms-error for atom  5 :v+ + v- =  8.8970D-02  ,  v+ - v- =  6.9041D-11
      rms-error non spherical contribution for atom   5 :v+ + v- =  1.3233D-01  ,  v+ - v- =  6.1451D-11
      rms-error for atom  6 :v+ + v- =  3.0995D-01  ,  v+ - v- =  3.2931D-12
      rms-error non spherical contribution for atom   6 :v+ + v- =  3.3336D-02  ,  v+ - v- =  3.2515D-12
-------------------------------------------------------------------------------

      ITERATION   9 average rms-error : v+ + v- =  2.3792D-01
                                        v+ - v- =  4.2615D-07
-------------------------------------------------------------------------------
                    mixing factor used :     1.00D-02
===============================================================================

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

   Total energies atom   1
   -----------------------
     single particle energies  spin down
         core   contribution :  s =     0.00000000
       valence  contribution :  s =     0.01218657 p =     0.00023346
                                d =     0.00005037
                                ns     -0.00000173
     single particle energies  spin  up
         core   contribution :  s =     0.00000000
       valence  contribution :  s =     0.01218657 p =     0.00023346
                                d =     0.00005037
                                ns     -0.00000173
     --------------------------------------------------------------------
     total contribution of the single particle energies :      0.02493732
                                   band energy per atom :    0.0249373250

     coulomb  contribution :   0      0.00022339  1     -0.00000347
                               2     -0.00000098  3     -0.00000010
                               4     -0.00000024
     --------------------------------------------------------------------
     tot. coulomb contribution :      0.00021861

     ex.-cor. contribution :   0     -0.00031134  1     -0.00010730
                               2     -0.00000399  3      0.00000097
                               4      0.00000030
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :     -0.00042137

     eff. pot. contribution     :     -0.00240694
     total double counting contribution                 :     -0.00260971

   Total contribution of atom  1 =     0.02232762
   ----------------------------------------------------------------------
   Total energies atom   2
   -----------------------
     single particle energies  spin down
         core   contribution :  s =     0.00000000
       valence  contribution :  s =     0.03408079 p =     0.01472531
                                d =     0.00646319
                                ns      0.00005422
     single particle energies  spin  up
         core   contribution :  s =     0.00000000
       valence  contribution :  s =     0.03408079 p =     0.01472531
                                d =     0.00646319
                                ns      0.00005422
     --------------------------------------------------------------------
     total contribution of the single particle energies :      0.11064703
                                   band energy per atom :    0.1106470327

     coulomb  contribution :   0      0.00440072  1     -0.00658298
                               2     -0.00080708  3      0.00004411
                               4      0.00000765
     --------------------------------------------------------------------
     tot. coulomb contribution :     -0.00293759

     ex.-cor. contribution :   0     -0.05665396  1     -0.01784446
                               2     -0.00084039  3      0.00008151
                               4     -0.00006067
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :     -0.07531797

     eff. pot. contribution     :     -0.11740749
     total double counting contribution                 :     -0.19566305

   Total contribution of atom  2 =    -0.08501602
   ----------------------------------------------------------------------
   Total energies atom   3
   -----------------------
     single particle energies  spin down
         core   contribution :  s =  -578.24539927 p =  -161.61769763

       valence  contribution :  s =     0.07504272 p =     0.08575644
                                d =     1.23340332
                                ns     -0.00094315
     single particle energies  spin  up
         core   contribution :  s =  -578.24540517 p =  -161.61769762

       valence  contribution :  s =     0.07504272 p =     0.08575644
                                d =     1.23340328
                                ns     -0.00094315
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1476.93968109
                                   band energy per atom :    2.7865186038

     coulomb  contribution :   0   1073.54632704  1     -0.00038797
                               2     -0.00025256  3      0.00006219
                               4      0.00094465
     --------------------------------------------------------------------
     tot. coulomb contribution :   1073.54669334

     ex.-cor. contribution :   0   -107.44308964  1     -0.00865328
                               2     -0.00248091  3     -0.00064888
                               4      0.00315665
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -107.45171607

     eff. pot. contribution     :  -2030.04831680
     total double counting contribution                 :  -1063.95333952

   Total contribution of atom  3 = -2540.89302062
   ----------------------------------------------------------------------
   Total energies atom   4
   -----------------------
     single particle energies  spin down
         core   contribution :  s =  -578.24539927 p =  -161.61769763

       valence  contribution :  s =     0.07504272 p =     0.08575644
                                d =     1.23340332
                                ns     -0.00094315
     single particle energies  spin  up
         core   contribution :  s =  -578.24540517 p =  -161.61769762

       valence  contribution :  s =     0.07504272 p =     0.08575644
                                d =     1.23340328
                                ns     -0.00094315
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1476.93968109
                                   band energy per atom :    2.7865186038

     coulomb  contribution :   0   1073.54632704  1     -0.00038797
                               2     -0.00025256  3      0.00006219
                               4      0.00094465
     --------------------------------------------------------------------
     tot. coulomb contribution :   1073.54669334

     ex.-cor. contribution :   0   -107.44308964  1     -0.00865328
                               2     -0.00248091  3     -0.00064888
                               4      0.00315665
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -107.45171607

     eff. pot. contribution     :  -2030.04831680
     total double counting contribution                 :  -1063.95333952

   Total contribution of atom  4 = -2540.89302062
   ----------------------------------------------------------------------
   Total energies atom   5
   -----------------------
     single particle energies  spin down
         core   contribution :  s =     0.00000000
       valence  contribution :  s =     0.03408079 p =     0.01472531
                                d =     0.00646319
                                ns      0.00005422
     single particle energies  spin  up
         core   contribution :  s =     0.00000000
       valence  contribution :  s =     0.03408079 p =     0.01472531
                                d =     0.00646319
                                ns      0.00005422
     --------------------------------------------------------------------
     total contribution of the single particle energies :      0.11064703
                                   band energy per atom :    0.1106470327

     coulomb  contribution :   0      0.00440072  1     -0.00658298
                               2     -0.00080708  3      0.00004411
                               4      0.00000765
     --------------------------------------------------------------------
     tot. coulomb contribution :     -0.00293759

     ex.-cor. contribution :   0     -0.05665396  1     -0.01784446
                               2     -0.00084039  3      0.00008151
                               4     -0.00006067
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :     -0.07531797

     eff. pot. contribution     :     -0.11740749
     total double counting contribution                 :     -0.19566305

   Total contribution of atom  5 =    -0.08501602
   ----------------------------------------------------------------------
   Total energies atom   6
   -----------------------
     single particle energies  spin down
         core   contribution :  s =     0.00000000
       valence  contribution :  s =     0.01218657 p =     0.00023346
                                d =     0.00005037
                                ns     -0.00000173
     single particle energies  spin  up
         core   contribution :  s =     0.00000000
       valence  contribution :  s =     0.01218657 p =     0.00023346
                                d =     0.00005037
                                ns     -0.00000173
     --------------------------------------------------------------------
     total contribution of the single particle energies :      0.02493732
                                   band energy per atom :    0.0249373250

     coulomb  contribution :   0      0.00022339  1     -0.00000347
                               2     -0.00000098  3     -0.00000010
                               4     -0.00000024
     --------------------------------------------------------------------
     tot. coulomb contribution :      0.00021861

     ex.-cor. contribution :   0     -0.00031134  1     -0.00010730
                               2     -0.00000399  3      0.00000097
                               4      0.00000030
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :     -0.00042137

     eff. pot. contribution     :     -0.00240694
     total double counting contribution                 :     -0.00260971

   Total contribution of atom  6 =     0.02232762
   ----------------------------------------------------------------------
                                   sum of band energies :    5.8442059230
   ----------------------------------------------------------------------

   ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
               TOTAL ENERGY in ryd. :            -5081.91141803
                                eV  :           -69143.47037145
   ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++

===============================================================================
                    EPATHTB: generates a complex E contour
===============================================================================

     E min =    -0.600000 (Ry)        Fermi energy =     0.489762 (Ry)
     E max =     0.489762 (Ry)        Temperature  =   800.000000 (K )
     --------------------------------------------------------------
     GF integration rectangular contour ( ImE > 0 )
     Number of energy points :  45             poles = 7
                       contour: N1 = 3, N2 =  32, N3 = 3

===============================================================================
