# 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 >
===============================================================================

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##############################################################################
               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
 
===============================================================================
