# serial: kkrimp_v1.2-26-g84cbc08_serial_20180502163421
02.05.2018 16:34:21:  >>>>>>>>>>>>>>>>>>>>> read_config >>>>>>>>>>>>>>>>>>>>>
 ########################################
 #######  Config Parameter   ############
 ########################################
 ICST     =            4
 INS      =            1
 KVREL    =            1
 NSRA     =            2
 NSPIN    =            1
 IMIX      =            0
MIXFAC   =             0.050
FCM      =             2.000
QBOUND   =              0.100E-06
 SCFSTEPS =             1
 ########################################
  TESTFLAG=         
 ########################################

 ########################################
  RUNFLAGS         
 ########################################
 
 ########################################
02.05.2018 16:34:21:  <<<<<<<<<<<<<<<<<<< end read_config <<<<<<<<<<<<<<<<<<<
02.05.2018 16:34:21:  >>>>>>>>>>>>>>>>>>>>> set_gaunt_harmonics >>>>>>>>>>>>>>>>>>>>>
 ------------------------------------------------------
 ------- MODULE: GAUNTHAROMICS           --------------
 ------------------------------------------------------
  min. LMAX VALUE =            2
  max. LMAX VALUE =            4
  creating GAUNTCOEFF in this range
02.05.2018 16:34:21:  <<<<<<<<<<<<<<<<<<< end set_gaunt_harmonics <<<<<<<<<<<<<<<<<<<
02.05.2018 16:34:21:  >>>>>>>>>>>>>>>>>>>>> PRECONDITIONING_start >>>>>>>>>>>>>>>>>>>>>
02.05.2018 16:34:21:  >>>>>>>>>>>> preconditioning read_atominfo >>>>>>>>>>>>>>>>>>>>>
 
 -------------------------------------------
 -----      read atominfo               ----
 -------------------------------------------
 NATOM is              13
 NTOTATOM is           13
 LMAXD is               2
 -------------------------------------------
  No.   x        y      z            Z    VATOM?  KILLATOM?  LMAX
 -------------------------------------------
   1  0.00      0.00      0.00      29.0             0         0         2
   2 0.220E-14-0.707    -0.707      29.0             0         0         2
   3-0.707     0.220E-14-0.707      29.0             0         0         2
   4 0.707     0.220E-14-0.707      29.0             0         0         2
   5 0.220E-14 0.707    -0.707      29.0             0         0         2
   6-0.707    -0.707     0.220E-14  29.0             0         0         2
   7 0.707    -0.707     0.220E-14  29.0             0         0         2
   8-0.707     0.707     0.220E-14  29.0             0         0         2
   9 0.707     0.707     0.220E-14  29.0             0         0         2
  10 0.220E-14-0.707     0.707      29.0             0         0         2
  11-0.707     0.220E-14 0.707      29.0             0         0         2
  12 0.707     0.220E-14 0.707      29.0             0         0         2
  13 0.220E-14 0.707     0.707      29.0             0         0         2
 -------------------------------------------
02.05.2018 16:34:21:  <<<<<<<<<<<< preconditioning end read_atominfo <<<<<<<<<<<<<<<<<<<
02.05.2018 16:34:21:  >>>>>>>>>>>>>>>>>>>>> preconditioning_readtmatinfo >>>>>>>>>>>>>>>>>>>>>
 [preconditioning_readtmatinfo] Information from the T-matrix file
 [preconditioning_readtmatinfo] NTOTATOMIMP          13
 [preconditioning_readtmatinfo] NSPIN           1
 [preconditioning_readtmatinfo] IELAST          43
 [preconditioning_readtmatinfo] lmsizehost           9
 [preconditioning_readtmatinfo] KGREFSOC           0
02.05.2018 16:34:21:  <<<<<<<<<<<<<<<<<<< end preconditioning_readtmatinfo <<<<<<<<<<<<<<<<<<<
02.05.2018 16:34:21:  >>>>>>>>>>>>>>>>>>>>> preconditioning_readtmatinfo >>>>>>>>>>>>>>>>>>>>>
02.05.2018 16:34:21:  <<<<<<<<<<<<<<<<<<< end preconditioning_readtmatinfo <<<<<<<<<<<<<<<<<<<
02.05.2018 16:34:21:  >>>>>>>>>>>>>>>>>>>>> preconditioning_readenergy >>>>>>>>>>>>>>>>>>>>>
 [read_energy] number of energy points           43
 [read_energy] number of spins            1
 [read_energy] number of host atoms           13
 [read_energy] maximum number of host atoms           13
 [read_energy] host lmsizehost           9
 [read_energy] Spin orbit coupling used? (1=yes,0=no)           0
 [read_energy] energies and weights are:
 [read_energy]   energie           weights
 [read_energy]  real   imag      real    imag
 --------------------------------------------
         1      -0.5000000000000000       0.0251161406545832        0.0000000000000000      -0.0394094337777778
         2      -0.5000000000000000       0.1114275488745601        0.0000000000000000      -0.0630550940444444
         3      -0.5000000000000000       0.1977389570945370        0.0000000000000000      -0.0394094337777778
         4      -0.4984831014391768       0.2228550977491202       -0.0024769822541747       0.0000000000000000
         5      -0.4920252138125773       0.2228550977491202       -0.0057404630128926       0.0000000000000000
         6      -0.4804788460927884       0.2228550977491202       -0.0089479779326236       0.0000000000000000
         7      -0.4639637959265489       0.2228550977491202       -0.0120610679922089       0.0000000000000000
         8      -0.4426548073399023       0.2228550977491202       -0.0150463937353027       0.0000000000000000
         9      -0.4167776840778908       0.2228550977491202       -0.0178722499181652       0.0000000000000000
        10      -0.3866067042643217       0.2228550977491202       -0.0205086657644910       0.0000000000000000
        11      -0.3524616771279685       0.2228550977491202       -0.0229276891406109       0.0000000000000000
        12      -0.3147045433772342       0.2228550977491202       -0.0251036755825742       0.0000000000000000
        13      -0.2737355353411550       0.2228550977491202       -0.0270135580801038       0.0000000000000000
        14      -0.2299889331560792       0.2228550977491202       -0.0286370908964098       0.0000000000000000
        15      -0.1839284607372149       0.2228550977491202       -0.0299570639079892       0.0000000000000000
        16      -0.1360423699231033       0.2228550977491202       -0.0309594849201664       0.0000000000000000
        17      -0.0868382647445915       0.2228550977491202       -0.0316337279339673       0.0000000000000000
        18      -0.0368377206159634       0.2228550977491202       -0.0319726457580817       0.0000000000000000
        19       0.0134292445445464       0.2228550977491202       -0.0319726457580817       0.0000000000000000
        20       0.0634297886731745       0.2228550977491202       -0.0316337279339673       0.0000000000000000
        21       0.1126338938516863       0.2228550977491202       -0.0309594849201664       0.0000000000000000
        22       0.1605199846657979       0.2228550977491202       -0.0299570639079892       0.0000000000000000
        23       0.2065804570846622       0.2228550977491202       -0.0286370908964098       0.0000000000000000
        24       0.2503270592697379       0.2228550977491202       -0.0270135580801038       0.0000000000000000
        25       0.2912960673058172       0.2228550977491202       -0.0251036755825742       0.0000000000000000
        26       0.3290532010565514       0.2228550977491202       -0.0229276891406109       0.0000000000000000
        27       0.3631982281929046       0.2228550977491202       -0.0205086657644910       0.0000000000000000
        28       0.3933692080064737       0.2228550977491202       -0.0178722499181652       0.0000000000000000
        29       0.4192463312684852       0.2228550977491202       -0.0150463937353027       0.0000000000000000
        30       0.4405553198551319       0.2228550977491202       -0.0120610679922089       0.0000000000000000
        31       0.4570703700213714       0.2228550977491202       -0.0089479779326236       0.0000000000000000
        32       0.4686167377411602       0.2228550977491202       -0.0057404630128926       0.0000000000000000
        33       0.4750746253677597       0.2228550977491202       -0.0024769822541747       0.0000000000000000
        34       0.4943938904856447       0.2228550977491202       -0.0279266575629318       0.0000000000000000
        35       0.5554567937782341       0.2228550977491202       -0.0444827079380500       0.0000000000000000
        36       0.6151925265407220       0.2228550977491202       -0.0243618157190317       0.0000000000000000
        37       0.6285993399285830       0.2069368764813259        0.0000000000000000       0.0202677088000000
        38       0.6285993399285830       0.1751004339457373        0.0000000000000000       0.0202677088000000
        39       0.6285993399285830       0.1432639914101487        0.0000000000000000       0.0202677088000000
        40       0.6285993399285830       0.1114275488745601        0.0000000000000000       0.0202677088000000
        41       0.6285993399285830       0.0795911063389715        0.0000000000000000       0.0202677088000000
        42       0.6285993399285830       0.0477546638033829        0.0000000000000000       0.0202677088000000
        43       0.6285993399285830       0.0159182212677943        0.0000000000000000       0.0202677088000000
02.05.2018 16:34:21:  <<<<<<<<<<<<<<<<<< < end preconditioning_readenergy <<<<<<<<<<<<<<<<<<<
 Number of lm-components for the ghost matrix:         117
02.05.2018 16:34:21:  **********************************************************
02.05.2018 16:34:21:  preconditioning dyson steps
02.05.2018 16:34:21:  **********************************************************
 ###################################
 ###  mpi_energy distribution    ###
 ###################################
 number of threads       :           1
 number of energy points :          43
 Distribution to threads:
 Thread   0 IE=   1..  43 Total:   43
 proc =            0  IE =            1  ispin=            1
 proc =            0  IE =            1 ispin=            1 done...
 proc =            0  IE =            2  ispin=            1
 proc =            0  IE =            2 ispin=            1 done...
 proc =            0  IE =            3  ispin=            1
 proc =            0  IE =            3 ispin=            1 done...
 proc =            0  IE =            4  ispin=            1
 proc =            0  IE =            4 ispin=            1 done...
 proc =            0  IE =            5  ispin=            1
 proc =            0  IE =            5 ispin=            1 done...
 proc =            0  IE =            6  ispin=            1
 proc =            0  IE =            6 ispin=            1 done...
 proc =            0  IE =            7  ispin=            1
 proc =            0  IE =            7 ispin=            1 done...
 proc =            0  IE =            8  ispin=            1
 proc =            0  IE =            8 ispin=            1 done...
 proc =            0  IE =            9  ispin=            1
 proc =            0  IE =            9 ispin=            1 done...
 proc =            0  IE =           10  ispin=            1
 proc =            0  IE =           10 ispin=            1 done...
 proc =            0  IE =           11  ispin=            1
 proc =            0  IE =           11 ispin=            1 done...
 proc =            0  IE =           12  ispin=            1
 proc =            0  IE =           12 ispin=            1 done...
 proc =            0  IE =           13  ispin=            1
 proc =            0  IE =           13 ispin=            1 done...
 proc =            0  IE =           14  ispin=            1
 proc =            0  IE =           14 ispin=            1 done...
 proc =            0  IE =           15  ispin=            1
 proc =            0  IE =           15 ispin=            1 done...
 proc =            0  IE =           16  ispin=            1
 proc =            0  IE =           16 ispin=            1 done...
 proc =            0  IE =           17  ispin=            1
 proc =            0  IE =           17 ispin=            1 done...
 proc =            0  IE =           18  ispin=            1
 proc =            0  IE =           18 ispin=            1 done...
 proc =            0  IE =           19  ispin=            1
 proc =            0  IE =           19 ispin=            1 done...
 proc =            0  IE =           20  ispin=            1
 proc =            0  IE =           20 ispin=            1 done...
 proc =            0  IE =           21  ispin=            1
 proc =            0  IE =           21 ispin=            1 done...
 proc =            0  IE =           22  ispin=            1
 proc =            0  IE =           22 ispin=            1 done...
 proc =            0  IE =           23  ispin=            1
 proc =            0  IE =           23 ispin=            1 done...
 proc =            0  IE =           24  ispin=            1
 proc =            0  IE =           24 ispin=            1 done...
 proc =            0  IE =           25  ispin=            1
 proc =            0  IE =           25 ispin=            1 done...
 proc =            0  IE =           26  ispin=            1
 proc =            0  IE =           26 ispin=            1 done...
 proc =            0  IE =           27  ispin=            1
 proc =            0  IE =           27 ispin=            1 done...
 proc =            0  IE =           28  ispin=            1
 proc =            0  IE =           28 ispin=            1 done...
 proc =            0  IE =           29  ispin=            1
 proc =            0  IE =           29 ispin=            1 done...
 proc =            0  IE =           30  ispin=            1
 proc =            0  IE =           30 ispin=            1 done...
 proc =            0  IE =           31  ispin=            1
 proc =            0  IE =           31 ispin=            1 done...
 proc =            0  IE =           32  ispin=            1
 proc =            0  IE =           32 ispin=            1 done...
 proc =            0  IE =           33  ispin=            1
 proc =            0  IE =           33 ispin=            1 done...
 proc =            0  IE =           34  ispin=            1
 proc =            0  IE =           34 ispin=            1 done...
 proc =            0  IE =           35  ispin=            1
 proc =            0  IE =           35 ispin=            1 done...
 proc =            0  IE =           36  ispin=            1
 proc =            0  IE =           36 ispin=            1 done...
 proc =            0  IE =           37  ispin=            1
 proc =            0  IE =           37 ispin=            1 done...
 proc =            0  IE =           38  ispin=            1
 proc =            0  IE =           38 ispin=            1 done...
 proc =            0  IE =           39  ispin=            1
 proc =            0  IE =           39 ispin=            1 done...
 proc =            0  IE =           40  ispin=            1
 proc =            0  IE =           40 ispin=            1 done...
 proc =            0  IE =           41  ispin=            1
 proc =            0  IE =           41 ispin=            1 done...
 proc =            0  IE =           42  ispin=            1
 proc =            0  IE =           42 ispin=            1 done...
 proc =            0  IE =           43  ispin=            1
 proc =            0  IE =           43 ispin=            1 done...
02.05.2018 16:34:21:  **********************************************************
02.05.2018 16:34:21:   starting intercell preparation..
02.05.2018 16:34:21:  **********************************************************
02.05.2018 16:34:21:  call preconditioning_readcmoms
02.05.2018 16:34:21:  call preconditioning_readintercell
 WARNING : VMTZERO(2) is zero, I will set VMTZERO(2)=VMTZERO(1)
02.05.2018 16:34:21:  substracting bulk cmoms
Gaunt coefs for VINTERS :   965
02.05.2018 16:34:21:  substracting bulk cmoms done
02.05.2018 16:34:21:  **********************************************************
02.05.2018 16:34:21:  done preconditioning
02.05.2018 16:34:21:  **********************************************************
02.05.2018 16:34:21:  <<<<<<<<<<<<<<<<<<< end PRECONDITIONING_start <<<<<<<<<<<<<<<<<<<
02.05.2018 16:34:21:  >>>>>>>>>>>>>>>>>>>>> read_atominfo >>>>>>>>>>>>>>>>>>>>>
 
 -------------------------------------------
 -----      read atominfo               ----
 -------------------------------------------
 NATOM is              13
 NTOTATOM is           13
 LMAXD is               2
 -------------------------------------------
  No.   x        y      z            Z    VATOM?  KILLATOM?  LMAX
 -------------------------------------------
   1  0.00      0.00      0.00      29.0             0         0         2
   2 0.220E-14-0.707    -0.707      29.0             0         0         2
   3-0.707     0.220E-14-0.707      29.0             0         0         2
   4 0.707     0.220E-14-0.707      29.0             0         0         2
   5 0.220E-14 0.707    -0.707      29.0             0         0         2
   6-0.707    -0.707     0.220E-14  29.0             0         0         2
   7 0.707    -0.707     0.220E-14  29.0             0         0         2
   8-0.707     0.707     0.220E-14  29.0             0         0         2
   9 0.707     0.707     0.220E-14  29.0             0         0         2
  10 0.220E-14-0.707     0.707      29.0             0         0         2
  11-0.707     0.220E-14 0.707      29.0             0         0         2
  12 0.707     0.220E-14 0.707      29.0             0         0         2
  13 0.220E-14 0.707     0.707      29.0             0         0         2
 -------------------------------------------
02.05.2018 16:34:21:  <<<<<<<<<<<<<<<<<<< end read_atominfo <<<<<<<<<<<<<<<<<<<
02.05.2018 16:34:21:  >>>>>>>>>>>>>>>>>>>>> set_array_params >>>>>>>>>>>>>>>>>>>>>
02.05.2018 16:34:21:  <<<<<<<<<<<<<<<<<<< end set_array_params <<<<<<<<<<<<<<<<<<<
02.05.2018 16:34:21:  >>>>>>>>>>>>>>>>>>>>> read_potential >>>>>>>>>>>>>>>>>>>>>
 -------------------------------------------
 -----  POTENTIAL SUBROUTINE            ----
 -------------------------------------------
 natom is           13
 ins is            1
 -------------------------------------------
 
 -------------------------------------------
 -----  pre read shape functions        ----
 -------------------------------------------
NPAND= 5 NRSHAPED=135 NLMSHAPED=8
 
 -------------------------------------------
 -----      shape functions             ----
 -------------------------------------------
          IATOM      NPAN  NRSHAPE    NMESHPAN(1..NPAN) 
       1       5     135      -1      10      47      24      54
       2       5     135      -1      10      47      24      54
       3       5     135      -1      10      47      24      54
       4       5     135      -1      10      47      24      54
       5       5     135      -1      10      47      24      54
       6       5     135      -1      10      47      24      54
       7       5     135      -1      10      47      24      54
       8       5     135      -1      10      47      24      54
       9       5     135      -1      10      47      24      54
      10       5     135      -1      10      47      24      54
      11       5     135      -1      10      47      24      54
      12       5     135      -1      10      47      24      54
      13       5     135      -1      10      47      24      54
 
 -------------------------------------------
 -----      pre read potential          ----
 -------------------------------------------
INS(guess)=1 NCORESTATED=5 NPOT=13 NRMAXD=484
 -------------------------------------------
 According potential file nspin=1 is used
 -------------------------------------------
 -------------------------------------------
 -----  NRCUT                            ----
 -------------------------------------------
 IATOM     NRCUT
    1    0  349  359  406  430  484
    2    0  349  359  406  430  484
    3    0  349  359  406  430  484
    4    0  349  359  406  430  484
    5    0  349  359  406  430  484
    6    0  349  359  406  430  484
    7    0  349  359  406  430  484
    8    0  349  359  406  430  484
    9    0  349  359  406  430  484
   10    0  349  359  406  430  484
   11    0  349  359  406  430  484
   12    0  349  359  406  430  484
   13    0  349  359  406  430  484
 -------------------------------------------
 -----  Atom stuff                      ----
 -------------------------------------------
 IATOM   RCORE   NRCORE   RMT   RMAX   NRMAX   RMIN_NS   NRMIN_NS
    1   2.388   349   2.388   3.411  484   0.482         285
    2   2.388   349   2.388   3.411  484   0.482         285
    3   2.388   349   2.388   3.411  484   0.482         285
    4   2.388   349   2.388   3.411  484   0.482         285
    5   2.388   349   2.388   3.411  484   0.482         285
    6   2.388   349   2.388   3.411  484   0.482         285
    7   2.388   349   2.388   3.411  484   0.482         285
    8   2.388   349   2.388   3.411  484   0.482         285
    9   2.388   349   2.388   3.411  484   0.482         285
   10   2.388   349   2.388   3.411  484   0.482         285
   11   2.388   349   2.388   3.411  484   0.482         285
   12   2.388   349   2.388   3.411  484   0.482         285
   13   2.388   349   2.388   3.411  484   0.482         285
 
 -------------------------------------------
 -----  Parameters for the radial mesh  ----
 -------------------------------------------
                A                       B           
           1  2.500000000000000E-002  3.978383371529906E-004
           2  2.500000000000000E-002  3.978383371529906E-004
           3  2.500000000000000E-002  3.978383371529906E-004
           4  2.500000000000000E-002  3.978383371529906E-004
           5  2.500000000000000E-002  3.978383371529906E-004
           6  2.500000000000000E-002  3.978383371529906E-004
           7  2.500000000000000E-002  3.978383371529906E-004
           8  2.500000000000000E-002  3.978383371529906E-004
           9  2.500000000000000E-002  3.978383371529906E-004
          10  2.500000000000000E-002  3.978383371529906E-004
          11  2.500000000000000E-002  3.978383371529906E-004
          12  2.500000000000000E-002  3.978383371529906E-004
          13  2.500000000000000E-002  3.978383371529906E-004
02.05.2018 16:34:21:  <<<<<<<<<<<<<<<<<<< end read_potential <<<<<<<<<<<<<<<<<<<
02.05.2018 16:34:21:  >>>>>>>>>>>>>>>>>>>>> gen_gauntshape >>>>>>>>>>>>>>>>>>>>>
 >>> SHAPE : IMAXSH(   165),NGSHD : 52316
02.05.2018 16:34:21:  <<<<<<<<<<<<<<<<<<< end gen_gauntshape <<<<<<<<<<<<<<<<<<<
02.05.2018 16:34:21:  ***********************************************************
02.05.2018 16:34:21:  **************  starting selfconsistency ******************
02.05.2018 16:34:21:  ***********************************************************
  Iteration Number            1
02.05.2018 16:34:21:  >>>>>>>>>>>>>>>>>>>>>  energyloop >>>>>>>>>>>>>>>>>>>>> 
 [gdyson_read_kgrefsoc] kgrefsoc ==           0
 ****************************************
 GHOST dim is         117
 ****************************************
 GMAT matrix dimension
 GMAT dim is         117
 iatom=           1 matrix index           1           9
 iatom=           2 matrix index          10          18
 iatom=           3 matrix index          19          27
 iatom=           4 matrix index          28          36
 iatom=           5 matrix index          37          45
 iatom=           6 matrix index          46          54
 iatom=           7 matrix index          55          63
 iatom=           8 matrix index          64          72
 iatom=           9 matrix index          73          81
 iatom=          10 matrix index          82          90
 iatom=          11 matrix index          91          99
 iatom=          12 matrix index         100         108
 iatom=          13 matrix index         109         117
 ****************************************
 ###################################
 ###  mpi_energy distribution    ###
 ###################################
 number of threads       :           1
 number of energy points :          43
 Distribution to threads:
 Thread   0 IE=   1..  43 Total:   43
 [energyloop] Energy ie=           1
 call CALCTMAT
 Born           0   1004.91767202455     
 Born           1  2.286889879769128E-002
 Born           2  3.512519922530504E-005
 Born           3  3.220169585526458E-008
 Born           4  1.936502816096952E-011
 call CALCTMAT
 call CALCTMAT
 Born           0  2.290405621769756E-002
 Born           1  2.286889879769128E-002
 Born           2  3.512519922530504E-005
 Born           3  3.220169585526458E-008
 Born           4  1.936502816096952E-011
 call CALCTMAT
 call CALCTMAT
 Born           0  2.290405621769756E-002
 Born           1  2.286889879769128E-002
 Born           2  3.512519922530504E-005
 Born           3  3.220169585526458E-008
 Born           4  1.936502816096952E-011
 call CALCTMAT
 call CALCTMAT
 Born           0  2.290405621769756E-002
 Born           1  2.286889879769128E-002
 Born           2  3.512519922530504E-005
 Born           3  3.220169585526458E-008
 Born           4  1.936502816096952E-011
 call CALCTMAT
 call CALCTMAT
 Born           0  2.290405621769756E-002
 Born           1  2.286889879769128E-002
 Born           2  3.512519922530504E-005
 Born           3  3.220169585526458E-008
 Born           4  1.936502816096952E-011
 call CALCTMAT
 call CALCTMAT
 Born           0  2.290405621769756E-002
 Born           1  2.286889879769128E-002
 Born           2  3.512519922530504E-005
 Born           3  3.220169585526458E-008
 Born           4  1.936502816096952E-011
 call CALCTMAT
 call CALCTMAT
 Born           0  2.290405621769756E-002
 Born           1  2.286889879769128E-002
 Born           2  3.512519922530504E-005
 Born           3  3.220169585526458E-008
 Born           4  1.936502816096952E-011
 call CALCTMAT
 call CALCTMAT
 Born           0  2.290405621769756E-002
 Born           1  2.286889879769128E-002
 Born           2  3.512519922530504E-005
 Born           3  3.220169585526458E-008
 Born           4  1.936502816096952E-011
 call CALCTMAT
 call CALCTMAT
 Born           0  2.290405621769756E-002
 Born           1  2.286889879769128E-002
 Born           2  3.512519922530504E-005
 Born           3  3.220169585526458E-008
 Born           4  1.936502816096952E-011
 call CALCTMAT
 call CALCTMAT
 Born           0  2.290405621769756E-002
 Born           1  2.286889879769128E-002
 Born           2  3.512519922530504E-005
 Born           3  3.220169585526458E-008
 Born           4  1.936502816096952E-011
 call CALCTMAT
 call CALCTMAT
 Born           0  2.290405621769756E-002
 Born           1  2.286889879769128E-002
 Born           2  3.512519922530504E-005
 Born           3  3.220169585526458E-008
 Born           4  1.936502816096952E-011
 call CALCTMAT
 call CALCTMAT
 Born           0  2.290405621769756E-002
 Born           1  2.286889879769128E-002
 Born           2  3.512519922530504E-005
 Born           3  3.220169585526458E-008
 Born           4  1.936502816096952E-011
 call CALCTMAT
 call CALCTMAT
 Born           0  2.290405621769756E-002
 Born           1  2.286889879769128E-002
 Born           2  3.512519922530504E-005
 Born           3  3.220169585526458E-008
 Born           4  1.936502816096952E-011
 call CALCTMAT
 call gdyson
 Read Gmat bulk header
 NSPINBULK ==           1
 kgrefsoc ==           0
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1170.20464537631     
 Born           1  2.286889879769128E-002
 Born           2  3.512519922530504E-005
 Born           3  3.220169585526458E-008
 Born           4  1.936502816096952E-011
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0  2.290405621769756E-002
 Born           1  2.286889879769128E-002
 Born           2  3.512519922530504E-005
 Born           3  3.220169585526458E-008
 Born           4  1.936502816096952E-011
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0  2.290405621769756E-002
 Born           1  2.286889879769128E-002
 Born           2  3.512519922530504E-005
 Born           3  3.220169585526458E-008
 Born           4  1.936502816096952E-011
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0  2.290405621769756E-002
 Born           1  2.286889879769128E-002
 Born           2  3.512519922530504E-005
 Born           3  3.220169585526458E-008
 Born           4  1.936502816096952E-011
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0  2.290405621769756E-002
 Born           1  2.286889879769128E-002
 Born           2  3.512519922530504E-005
 Born           3  3.220169585526458E-008
 Born           4  1.936502816096952E-011
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0  2.290405621769756E-002
 Born           1  2.286889879769128E-002
 Born           2  3.512519922530504E-005
 Born           3  3.220169585526458E-008
 Born           4  1.936502816096952E-011
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0  2.290405621769756E-002
 Born           1  2.286889879769128E-002
 Born           2  3.512519922530504E-005
 Born           3  3.220169585526458E-008
 Born           4  1.936502816096952E-011
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0  2.290405621769756E-002
 Born           1  2.286889879769128E-002
 Born           2  3.512519922530504E-005
 Born           3  3.220169585526458E-008
 Born           4  1.936502816096952E-011
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0  2.290405621769756E-002
 Born           1  2.286889879769128E-002
 Born           2  3.512519922530504E-005
 Born           3  3.220169585526458E-008
 Born           4  1.936502816096952E-011
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0  2.290405621769756E-002
 Born           1  2.286889879769128E-002
 Born           2  3.512519922530504E-005
 Born           3  3.220169585526458E-008
 Born           4  1.936502816096952E-011
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0  2.290405621769756E-002
 Born           1  2.286889879769128E-002
 Born           2  3.512519922530504E-005
 Born           3  3.220169585526458E-008
 Born           4  1.936502816096952E-011
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0  2.290405621769756E-002
 Born           1  2.286889879769128E-002
 Born           2  3.512519922530504E-005
 Born           3  3.220169585526458E-008
 Born           4  1.936502816096952E-011
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0  2.290405621769756E-002
 Born           1  2.286889879769128E-002
 Born           2  3.512519922530504E-005
 Born           3  3.220169585526458E-008
 Born           4  1.936502816096952E-011
 end RHOVAL
 [energyloop] Energy ie=           2
 call CALCTMAT
 Born           0   71.5714404592439     
 Born           1  2.275467305531576E-002
 Born           2  3.490042066449110E-005
 Born           3  3.197118607692035E-008
 Born           4  1.920520271217793E-011
 call CALCTMAT
 call CALCTMAT
 Born           0  2.278960200322832E-002
 Born           1  2.275467305531576E-002
 Born           2  3.490042066449110E-005
 Born           3  3.197118607692035E-008
 Born           4  1.920520271217793E-011
 call CALCTMAT
 call CALCTMAT
 Born           0  2.278960200322832E-002
 Born           1  2.275467305531576E-002
 Born           2  3.490042066449110E-005
 Born           3  3.197118607692035E-008
 Born           4  1.920520271217793E-011
 call CALCTMAT
 call CALCTMAT
 Born           0  2.278960200322832E-002
 Born           1  2.275467305531576E-002
 Born           2  3.490042066449110E-005
 Born           3  3.197118607692035E-008
 Born           4  1.920520271217793E-011
 call CALCTMAT
 call CALCTMAT
 Born           0  2.278960200322832E-002
 Born           1  2.275467305531576E-002
 Born           2  3.490042066449110E-005
 Born           3  3.197118607692035E-008
 Born           4  1.920520271217793E-011
 call CALCTMAT
 call CALCTMAT
 Born           0  2.278960200322832E-002
 Born           1  2.275467305531576E-002
 Born           2  3.490042066449110E-005
 Born           3  3.197118607692035E-008
 Born           4  1.920520271217793E-011
 call CALCTMAT
 call CALCTMAT
 Born           0  2.278960200322832E-002
 Born           1  2.275467305531576E-002
 Born           2  3.490042066449110E-005
 Born           3  3.197118607692035E-008
 Born           4  1.920520271217793E-011
 call CALCTMAT
 call CALCTMAT
 Born           0  2.278960200322832E-002
 Born           1  2.275467305531576E-002
 Born           2  3.490042066449110E-005
 Born           3  3.197118607692035E-008
 Born           4  1.920520271217793E-011
 call CALCTMAT
 call CALCTMAT
 Born           0  2.278960200322832E-002
 Born           1  2.275467305531576E-002
 Born           2  3.490042066449110E-005
 Born           3  3.197118607692035E-008
 Born           4  1.920520271217793E-011
 call CALCTMAT
 call CALCTMAT
 Born           0  2.278960200322832E-002
 Born           1  2.275467305531576E-002
 Born           2  3.490042066449110E-005
 Born           3  3.197118607692035E-008
 Born           4  1.920520271217793E-011
 call CALCTMAT
 call CALCTMAT
 Born           0  2.278960200322832E-002
 Born           1  2.275467305531576E-002
 Born           2  3.490042066449110E-005
 Born           3  3.197118607692035E-008
 Born           4  1.920520271217793E-011
 call CALCTMAT
 call CALCTMAT
 Born           0  2.278960200322832E-002
 Born           1  2.275467305531576E-002
 Born           2  3.490042066449110E-005
 Born           3  3.197118607692035E-008
 Born           4  1.920520271217793E-011
 call CALCTMAT
 call CALCTMAT
 Born           0  2.278960200322832E-002
 Born           1  2.275467305531576E-002
 Born           2  3.490042066449110E-005
 Born           3  3.197118607692035E-008
 Born           4  1.920520271217793E-011
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1168.89543346332     
 Born           1  2.275467305531576E-002
 Born           2  3.490042066449110E-005
 Born           3  3.197118607692035E-008
 Born           4  1.920520271217793E-011
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0  2.278960200322832E-002
 Born           1  2.275467305531576E-002
 Born           2  3.490042066449110E-005
 Born           3  3.197118607692035E-008
 Born           4  1.920520271217793E-011
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0  2.278960200322832E-002
 Born           1  2.275467305531576E-002
 Born           2  3.490042066449110E-005
 Born           3  3.197118607692035E-008
 Born           4  1.920520271217793E-011
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0  2.278960200322832E-002
 Born           1  2.275467305531576E-002
 Born           2  3.490042066449110E-005
 Born           3  3.197118607692035E-008
 Born           4  1.920520271217793E-011
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0  2.278960200322832E-002
 Born           1  2.275467305531576E-002
 Born           2  3.490042066449110E-005
 Born           3  3.197118607692035E-008
 Born           4  1.920520271217793E-011
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0  2.278960200322832E-002
 Born           1  2.275467305531576E-002
 Born           2  3.490042066449110E-005
 Born           3  3.197118607692035E-008
 Born           4  1.920520271217793E-011
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0  2.278960200322832E-002
 Born           1  2.275467305531576E-002
 Born           2  3.490042066449110E-005
 Born           3  3.197118607692035E-008
 Born           4  1.920520271217793E-011
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0  2.278960200322832E-002
 Born           1  2.275467305531576E-002
 Born           2  3.490042066449110E-005
 Born           3  3.197118607692035E-008
 Born           4  1.920520271217793E-011
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0  2.278960200322832E-002
 Born           1  2.275467305531576E-002
 Born           2  3.490042066449110E-005
 Born           3  3.197118607692035E-008
 Born           4  1.920520271217793E-011
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0  2.278960200322832E-002
 Born           1  2.275467305531576E-002
 Born           2  3.490042066449110E-005
 Born           3  3.197118607692035E-008
 Born           4  1.920520271217793E-011
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0  2.278960200322832E-002
 Born           1  2.275467305531576E-002
 Born           2  3.490042066449110E-005
 Born           3  3.197118607692035E-008
 Born           4  1.920520271217793E-011
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0  2.278960200322832E-002
 Born           1  2.275467305531576E-002
 Born           2  3.490042066449110E-005
 Born           3  3.197118607692035E-008
 Born           4  1.920520271217793E-011
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0  2.278960200322832E-002
 Born           1  2.275467305531576E-002
 Born           2  3.490042066449110E-005
 Born           3  3.197118607692035E-008
 Born           4  1.920520271217793E-011
 end RHOVAL
 [energyloop] Energy ie=           3
 call CALCTMAT
 Born           0   71.7959922752580     
 Born           1  2.251788408523068E-002
 Born           2  3.445387122943065E-005
 Born           3  3.152037243614760E-008
 Born           4  1.892527200184077E-011
 call CALCTMAT
 call CALCTMAT
 Born           0  2.255235585067458E-002
 Born           1  2.251788408523068E-002
 Born           2  3.445387122943065E-005
 Born           3  3.152037243614760E-008
 Born           4  1.892527200184077E-011
 call CALCTMAT
 call CALCTMAT
 Born           0  2.255235585067458E-002
 Born           1  2.251788408523068E-002
 Born           2  3.445387122943065E-005
 Born           3  3.152037243614760E-008
 Born           4  1.892527200184077E-011
 call CALCTMAT
 call CALCTMAT
 Born           0  2.255235585067458E-002
 Born           1  2.251788408523068E-002
 Born           2  3.445387122943065E-005
 Born           3  3.152037243614760E-008
 Born           4  1.892527200184077E-011
 call CALCTMAT
 call CALCTMAT
 Born           0  2.255235585067458E-002
 Born           1  2.251788408523068E-002
 Born           2  3.445387122943065E-005
 Born           3  3.152037243614760E-008
 Born           4  1.892527200184077E-011
 call CALCTMAT
 call CALCTMAT
 Born           0  2.255235585067458E-002
 Born           1  2.251788408523068E-002
 Born           2  3.445387122943065E-005
 Born           3  3.152037243614760E-008
 Born           4  1.892527200184077E-011
 call CALCTMAT
 call CALCTMAT
 Born           0  2.255235585067458E-002
 Born           1  2.251788408523068E-002
 Born           2  3.445387122943065E-005
 Born           3  3.152037243614760E-008
 Born           4  1.892527200184077E-011
 call CALCTMAT
 call CALCTMAT
 Born           0  2.255235585067458E-002
 Born           1  2.251788408523068E-002
 Born           2  3.445387122943065E-005
 Born           3  3.152037243614760E-008
 Born           4  1.892527200184077E-011
 call CALCTMAT
 call CALCTMAT
 Born           0  2.255235585067458E-002
 Born           1  2.251788408523068E-002
 Born           2  3.445387122943065E-005
 Born           3  3.152037243614760E-008
 Born           4  1.892527200184077E-011
 call CALCTMAT
 call CALCTMAT
 Born           0  2.255235585067458E-002
 Born           1  2.251788408523068E-002
 Born           2  3.445387122943065E-005
 Born           3  3.152037243614760E-008
 Born           4  1.892527200184077E-011
 call CALCTMAT
 call CALCTMAT
 Born           0  2.255235585067458E-002
 Born           1  2.251788408523068E-002
 Born           2  3.445387122943065E-005
 Born           3  3.152037243614760E-008
 Born           4  1.892527200184077E-011
 call CALCTMAT
 call CALCTMAT
 Born           0  2.255235585067458E-002
 Born           1  2.251788408523068E-002
 Born           2  3.445387122943065E-005
 Born           3  3.152037243614760E-008
 Born           4  1.892527200184077E-011
 call CALCTMAT
 call CALCTMAT
 Born           0  2.255235585067458E-002
 Born           1  2.251788408523068E-002
 Born           2  3.445387122943065E-005
 Born           3  3.152037243614760E-008
 Born           4  1.892527200184077E-011
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1166.14114720755     
 Born           1  2.251788408523068E-002
 Born           2  3.445387122943065E-005
 Born           3  3.152037243614760E-008
 Born           4  1.892527200184077E-011
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0  2.255235585067458E-002
 Born           1  2.251788408523068E-002
 Born           2  3.445387122943065E-005
 Born           3  3.152037243614760E-008
 Born           4  1.892527200184077E-011
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0  2.255235585067458E-002
 Born           1  2.251788408523068E-002
 Born           2  3.445387122943065E-005
 Born           3  3.152037243614760E-008
 Born           4  1.892527200184077E-011
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0  2.255235585067458E-002
 Born           1  2.251788408523068E-002
 Born           2  3.445387122943065E-005
 Born           3  3.152037243614760E-008
 Born           4  1.892527200184077E-011
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0  2.255235585067458E-002
 Born           1  2.251788408523068E-002
 Born           2  3.445387122943065E-005
 Born           3  3.152037243614760E-008
 Born           4  1.892527200184077E-011
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0  2.255235585067458E-002
 Born           1  2.251788408523068E-002
 Born           2  3.445387122943065E-005
 Born           3  3.152037243614760E-008
 Born           4  1.892527200184077E-011
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0  2.255235585067458E-002
 Born           1  2.251788408523068E-002
 Born           2  3.445387122943065E-005
 Born           3  3.152037243614760E-008
 Born           4  1.892527200184077E-011
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0  2.255235585067458E-002
 Born           1  2.251788408523068E-002
 Born           2  3.445387122943065E-005
 Born           3  3.152037243614760E-008
 Born           4  1.892527200184077E-011
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0  2.255235585067458E-002
 Born           1  2.251788408523068E-002
 Born           2  3.445387122943065E-005
 Born           3  3.152037243614760E-008
 Born           4  1.892527200184077E-011
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0  2.255235585067458E-002
 Born           1  2.251788408523068E-002
 Born           2  3.445387122943065E-005
 Born           3  3.152037243614760E-008
 Born           4  1.892527200184077E-011
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0  2.255235585067458E-002
 Born           1  2.251788408523068E-002
 Born           2  3.445387122943065E-005
 Born           3  3.152037243614760E-008
 Born           4  1.892527200184077E-011
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0  2.255235585067458E-002
 Born           1  2.251788408523068E-002
 Born           2  3.445387122943065E-005
 Born           3  3.152037243614760E-008
 Born           4  1.892527200184077E-011
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0  2.255235585067458E-002
 Born           1  2.251788408523068E-002
 Born           2  3.445387122943065E-005
 Born           3  3.152037243614760E-008
 Born           4  1.892527200184077E-011
 end RHOVAL
 [energyloop] Energy ie=           4
 call CALCTMAT
 Born           0   20.9826674001944     
 Born           1  2.242846444169957E-002
 Born           2  3.429500640630345E-005
 Born           3  3.136503562138351E-008
 Born           4  1.883505202431632E-011
 call CALCTMAT
 call CALCTMAT
 Born           0  2.246277300434329E-002
 Born           1  2.242846444169957E-002
 Born           2  3.429500640630345E-005
 Born           3  3.136503562138351E-008
 Born           4  1.883505202431632E-011
 call CALCTMAT
 call CALCTMAT
 Born           0  2.246277300434329E-002
 Born           1  2.242846444169957E-002
 Born           2  3.429500640630345E-005
 Born           3  3.136503562138351E-008
 Born           4  1.883505202431632E-011
 call CALCTMAT
 call CALCTMAT
 Born           0  2.246277300434329E-002
 Born           1  2.242846444169957E-002
 Born           2  3.429500640630345E-005
 Born           3  3.136503562138351E-008
 Born           4  1.883505202431632E-011
 call CALCTMAT
 call CALCTMAT
 Born           0  2.246277300434329E-002
 Born           1  2.242846444169957E-002
 Born           2  3.429500640630345E-005
 Born           3  3.136503562138351E-008
 Born           4  1.883505202431632E-011
 call CALCTMAT
 call CALCTMAT
 Born           0  2.246277300434329E-002
 Born           1  2.242846444169957E-002
 Born           2  3.429500640630345E-005
 Born           3  3.136503562138351E-008
 Born           4  1.883505202431632E-011
 call CALCTMAT
 call CALCTMAT
 Born           0  2.246277300434329E-002
 Born           1  2.242846444169957E-002
 Born           2  3.429500640630345E-005
 Born           3  3.136503562138351E-008
 Born           4  1.883505202431632E-011
 call CALCTMAT
 call CALCTMAT
 Born           0  2.246277300434329E-002
 Born           1  2.242846444169957E-002
 Born           2  3.429500640630345E-005
 Born           3  3.136503562138351E-008
 Born           4  1.883505202431632E-011
 call CALCTMAT
 call CALCTMAT
 Born           0  2.246277300434329E-002
 Born           1  2.242846444169957E-002
 Born           2  3.429500640630345E-005
 Born           3  3.136503562138351E-008
 Born           4  1.883505202431632E-011
 call CALCTMAT
 call CALCTMAT
 Born           0  2.246277300434329E-002
 Born           1  2.242846444169957E-002
 Born           2  3.429500640630345E-005
 Born           3  3.136503562138351E-008
 Born           4  1.883505202431632E-011
 call CALCTMAT
 call CALCTMAT
 Born           0  2.246277300434329E-002
 Born           1  2.242846444169957E-002
 Born           2  3.429500640630345E-005
 Born           3  3.136503562138351E-008
 Born           4  1.883505202431632E-011
 call CALCTMAT
 call CALCTMAT
 Born           0  2.246277300434329E-002
 Born           1  2.242846444169957E-002
 Born           2  3.429500640630345E-005
 Born           3  3.136503562138351E-008
 Born           4  1.883505202431632E-011
 call CALCTMAT
 call CALCTMAT
 Born           0  2.246277300434329E-002
 Born           1  2.242846444169957E-002
 Born           2  3.429500640630345E-005
 Born           3  3.136503562138351E-008
 Born           4  1.883505202431632E-011
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1163.81166193752     
 Born           1  2.242846444169957E-002
 Born           2  3.429500640630345E-005
 Born           3  3.136503562138351E-008
 Born           4  1.883505202431632E-011
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0  2.246277300434329E-002
 Born           1  2.242846444169957E-002
 Born           2  3.429500640630345E-005
 Born           3  3.136503562138351E-008
 Born           4  1.883505202431632E-011
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0  2.246277300434329E-002
 Born           1  2.242846444169957E-002
 Born           2  3.429500640630345E-005
 Born           3  3.136503562138351E-008
 Born           4  1.883505202431632E-011
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0  2.246277300434329E-002
 Born           1  2.242846444169957E-002
 Born           2  3.429500640630345E-005
 Born           3  3.136503562138351E-008
 Born           4  1.883505202431632E-011
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0  2.246277300434329E-002
 Born           1  2.242846444169957E-002
 Born           2  3.429500640630345E-005
 Born           3  3.136503562138351E-008
 Born           4  1.883505202431632E-011
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0  2.246277300434329E-002
 Born           1  2.242846444169957E-002
 Born           2  3.429500640630345E-005
 Born           3  3.136503562138351E-008
 Born           4  1.883505202431632E-011
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0  2.246277300434329E-002
 Born           1  2.242846444169957E-002
 Born           2  3.429500640630345E-005
 Born           3  3.136503562138351E-008
 Born           4  1.883505202431632E-011
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0  2.246277300434329E-002
 Born           1  2.242846444169957E-002
 Born           2  3.429500640630345E-005
 Born           3  3.136503562138351E-008
 Born           4  1.883505202431632E-011
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0  2.246277300434329E-002
 Born           1  2.242846444169957E-002
 Born           2  3.429500640630345E-005
 Born           3  3.136503562138351E-008
 Born           4  1.883505202431632E-011
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0  2.246277300434329E-002
 Born           1  2.242846444169957E-002
 Born           2  3.429500640630345E-005
 Born           3  3.136503562138351E-008
 Born           4  1.883505202431632E-011
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0  2.246277300434329E-002
 Born           1  2.242846444169957E-002
 Born           2  3.429500640630345E-005
 Born           3  3.136503562138351E-008
 Born           4  1.883505202431632E-011
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0  2.246277300434329E-002
 Born           1  2.242846444169957E-002
 Born           2  3.429500640630345E-005
 Born           3  3.136503562138351E-008
 Born           4  1.883505202431632E-011
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0  2.246277300434329E-002
 Born           1  2.242846444169957E-002
 Born           2  3.429500640630345E-005
 Born           3  3.136503562138351E-008
 Born           4  1.883505202431632E-011
 end RHOVAL
 [energyloop] Energy ie=           5
 call CALCTMAT
 Born           0   5.37226759234565     
 Born           1  2.242886866319480E-002
 Born           2  3.433131036133217E-005
 Born           3  3.142095211396777E-008
 Born           4  1.885898920324136E-011
 call CALCTMAT
 call CALCTMAT
 Born           0  2.246321330074212E-002
 Born           1  2.242886866319480E-002
 Born           2  3.433131036133217E-005
 Born           3  3.142095211396777E-008
 Born           4  1.885898920324136E-011
 call CALCTMAT
 call CALCTMAT
 Born           0  2.246321330074212E-002
 Born           1  2.242886866319480E-002
 Born           2  3.433131036133217E-005
 Born           3  3.142095211396777E-008
 Born           4  1.885898920324136E-011
 call CALCTMAT
 call CALCTMAT
 Born           0  2.246321330074212E-002
 Born           1  2.242886866319480E-002
 Born           2  3.433131036133217E-005
 Born           3  3.142095211396777E-008
 Born           4  1.885898920324136E-011
 call CALCTMAT
 call CALCTMAT
 Born           0  2.246321330074212E-002
 Born           1  2.242886866319480E-002
 Born           2  3.433131036133217E-005
 Born           3  3.142095211396777E-008
 Born           4  1.885898920324136E-011
 call CALCTMAT
 call CALCTMAT
 Born           0  2.246321330074212E-002
 Born           1  2.242886866319480E-002
 Born           2  3.433131036133217E-005
 Born           3  3.142095211396777E-008
 Born           4  1.885898920324136E-011
 call CALCTMAT
 call CALCTMAT
 Born           0  2.246321330074212E-002
 Born           1  2.242886866319480E-002
 Born           2  3.433131036133217E-005
 Born           3  3.142095211396777E-008
 Born           4  1.885898920324136E-011
 call CALCTMAT
 call CALCTMAT
 Born           0  2.246321330074212E-002
 Born           1  2.242886866319480E-002
 Born           2  3.433131036133217E-005
 Born           3  3.142095211396777E-008
 Born           4  1.885898920324136E-011
 call CALCTMAT
 call CALCTMAT
 Born           0  2.246321330074212E-002
 Born           1  2.242886866319480E-002
 Born           2  3.433131036133217E-005
 Born           3  3.142095211396777E-008
 Born           4  1.885898920324136E-011
 call CALCTMAT
 call CALCTMAT
 Born           0  2.246321330074212E-002
 Born           1  2.242886866319480E-002
 Born           2  3.433131036133217E-005
 Born           3  3.142095211396777E-008
 Born           4  1.885898920324136E-011
 call CALCTMAT
 call CALCTMAT
 Born           0  2.246321330074212E-002
 Born           1  2.242886866319480E-002
 Born           2  3.433131036133217E-005
 Born           3  3.142095211396777E-008
 Born           4  1.885898920324136E-011
 call CALCTMAT
 call CALCTMAT
 Born           0  2.246321330074212E-002
 Born           1  2.242886866319480E-002
 Born           2  3.433131036133217E-005
 Born           3  3.142095211396777E-008
 Born           4  1.885898920324136E-011
 call CALCTMAT
 call CALCTMAT
 Born           0  2.246321330074212E-002
 Born           1  2.242886866319480E-002
 Born           2  3.433131036133217E-005
 Born           3  3.142095211396777E-008
 Born           4  1.885898920324136E-011
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1158.23155734001     
 Born           1  2.242886866319480E-002
 Born           2  3.433131036133217E-005
 Born           3  3.142095211396777E-008
 Born           4  1.885898920324136E-011
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0  2.246321330074212E-002
 Born           1  2.242886866319480E-002
 Born           2  3.433131036133217E-005
 Born           3  3.142095211396777E-008
 Born           4  1.885898920324136E-011
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0  2.246321330074212E-002
 Born           1  2.242886866319480E-002
 Born           2  3.433131036133217E-005
 Born           3  3.142095211396777E-008
 Born           4  1.885898920324136E-011
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0  2.246321330074212E-002
 Born           1  2.242886866319480E-002
 Born           2  3.433131036133217E-005
 Born           3  3.142095211396777E-008
 Born           4  1.885898920324136E-011
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0  2.246321330074212E-002
 Born           1  2.242886866319480E-002
 Born           2  3.433131036133217E-005
 Born           3  3.142095211396777E-008
 Born           4  1.885898920324136E-011
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0  2.246321330074212E-002
 Born           1  2.242886866319480E-002
 Born           2  3.433131036133217E-005
 Born           3  3.142095211396777E-008
 Born           4  1.885898920324136E-011
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0  2.246321330074212E-002
 Born           1  2.242886866319480E-002
 Born           2  3.433131036133217E-005
 Born           3  3.142095211396777E-008
 Born           4  1.885898920324136E-011
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0  2.246321330074212E-002
 Born           1  2.242886866319480E-002
 Born           2  3.433131036133217E-005
 Born           3  3.142095211396777E-008
 Born           4  1.885898920324136E-011
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0  2.246321330074212E-002
 Born           1  2.242886866319480E-002
 Born           2  3.433131036133217E-005
 Born           3  3.142095211396777E-008
 Born           4  1.885898920324136E-011
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0  2.246321330074212E-002
 Born           1  2.242886866319480E-002
 Born           2  3.433131036133217E-005
 Born           3  3.142095211396777E-008
 Born           4  1.885898920324136E-011
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0  2.246321330074212E-002
 Born           1  2.242886866319480E-002
 Born           2  3.433131036133217E-005
 Born           3  3.142095211396777E-008
 Born           4  1.885898920324136E-011
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0  2.246321330074212E-002
 Born           1  2.242886866319480E-002
 Born           2  3.433131036133217E-005
 Born           3  3.142095211396777E-008
 Born           4  1.885898920324136E-011
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0  2.246321330074212E-002
 Born           1  2.242886866319480E-002
 Born           2  3.433131036133217E-005
 Born           3  3.142095211396777E-008
 Born           4  1.885898920324136E-011
 end RHOVAL
 [energyloop] Energy ie=           6
 call CALCTMAT
 Born           0   9.53655603393093     
 Born           1  2.243104838405875E-002
 Born           2  3.439901019731479E-005
 Born           3  3.152388578995774E-008
 Born           4  1.894136852018539E-011
 call CALCTMAT
 call CALCTMAT
 Born           0  2.246546030207002E-002
 Born           1  2.243104838405875E-002
 Born           2  3.439901019731479E-005
 Born           3  3.152388578995774E-008
 Born           4  1.894136852018539E-011
 call CALCTMAT
 call CALCTMAT
 Born           0  2.246546030207002E-002
 Born           1  2.243104838405875E-002
 Born           2  3.439901019731479E-005
 Born           3  3.152388578995774E-008
 Born           4  1.894136852018539E-011
 call CALCTMAT
 call CALCTMAT
 Born           0  2.246546030207002E-002
 Born           1  2.243104838405875E-002
 Born           2  3.439901019731479E-005
 Born           3  3.152388578995774E-008
 Born           4  1.894136852018539E-011
 call CALCTMAT
 call CALCTMAT
 Born           0  2.246546030207002E-002
 Born           1  2.243104838405875E-002
 Born           2  3.439901019731479E-005
 Born           3  3.152388578995774E-008
 Born           4  1.894136852018539E-011
 call CALCTMAT
 call CALCTMAT
 Born           0  2.246546030207002E-002
 Born           1  2.243104838405875E-002
 Born           2  3.439901019731479E-005
 Born           3  3.152388578995774E-008
 Born           4  1.894136852018539E-011
 call CALCTMAT
 call CALCTMAT
 Born           0  2.246546030207002E-002
 Born           1  2.243104838405875E-002
 Born           2  3.439901019731479E-005
 Born           3  3.152388578995774E-008
 Born           4  1.894136852018539E-011
 call CALCTMAT
 call CALCTMAT
 Born           0  2.246546030207002E-002
 Born           1  2.243104838405875E-002
 Born           2  3.439901019731479E-005
 Born           3  3.152388578995774E-008
 Born           4  1.894136852018539E-011
 call CALCTMAT
 call CALCTMAT
 Born           0  2.246546030207002E-002
 Born           1  2.243104838405875E-002
 Born           2  3.439901019731479E-005
 Born           3  3.152388578995774E-008
 Born           4  1.894136852018539E-011
 call CALCTMAT
 call CALCTMAT
 Born           0  2.246546030207002E-002
 Born           1  2.243104838405875E-002
 Born           2  3.439901019731479E-005
 Born           3  3.152388578995774E-008
 Born           4  1.894136852018539E-011
 call CALCTMAT
 call CALCTMAT
 Born           0  2.246546030207002E-002
 Born           1  2.243104838405875E-002
 Born           2  3.439901019731479E-005
 Born           3  3.152388578995774E-008
 Born           4  1.894136852018539E-011
 call CALCTMAT
 call CALCTMAT
 Born           0  2.246546030207002E-002
 Born           1  2.243104838405875E-002
 Born           2  3.439901019731479E-005
 Born           3  3.152388578995774E-008
 Born           4  1.894136852018539E-011
 call CALCTMAT
 call CALCTMAT
 Born           0  2.246546030207002E-002
 Born           1  2.243104838405875E-002
 Born           2  3.439901019731479E-005
 Born           3  3.152388578995774E-008
 Born           4  1.894136852018539E-011
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1148.33377890118     
 Born           1  2.243104838405875E-002
 Born           2  3.439901019731479E-005
 Born           3  3.152388578995774E-008
 Born           4  1.894136852018539E-011
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0  2.246546030207002E-002
 Born           1  2.243104838405875E-002
 Born           2  3.439901019731479E-005
 Born           3  3.152388578995774E-008
 Born           4  1.894136852018539E-011
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0  2.246546030207002E-002
 Born           1  2.243104838405875E-002
 Born           2  3.439901019731479E-005
 Born           3  3.152388578995774E-008
 Born           4  1.894136852018539E-011
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0  2.246546030207002E-002
 Born           1  2.243104838405875E-002
 Born           2  3.439901019731479E-005
 Born           3  3.152388578995774E-008
 Born           4  1.894136852018539E-011
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0  2.246546030207002E-002
 Born           1  2.243104838405875E-002
 Born           2  3.439901019731479E-005
 Born           3  3.152388578995774E-008
 Born           4  1.894136852018539E-011
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0  2.246546030207002E-002
 Born           1  2.243104838405875E-002
 Born           2  3.439901019731479E-005
 Born           3  3.152388578995774E-008
 Born           4  1.894136852018539E-011
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0  2.246546030207002E-002
 Born           1  2.243104838405875E-002
 Born           2  3.439901019731479E-005
 Born           3  3.152388578995774E-008
 Born           4  1.894136852018539E-011
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0  2.246546030207002E-002
 Born           1  2.243104838405875E-002
 Born           2  3.439901019731479E-005
 Born           3  3.152388578995774E-008
 Born           4  1.894136852018539E-011
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0  2.246546030207002E-002
 Born           1  2.243104838405875E-002
 Born           2  3.439901019731479E-005
 Born           3  3.152388578995774E-008
 Born           4  1.894136852018539E-011
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0  2.246546030207002E-002
 Born           1  2.243104838405875E-002
 Born           2  3.439901019731479E-005
 Born           3  3.152388578995774E-008
 Born           4  1.894136852018539E-011
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0  2.246546030207002E-002
 Born           1  2.243104838405875E-002
 Born           2  3.439901019731479E-005
 Born           3  3.152388578995774E-008
 Born           4  1.894136852018539E-011
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0  2.246546030207002E-002
 Born           1  2.243104838405875E-002
 Born           2  3.439901019731479E-005
 Born           3  3.152388578995774E-008
 Born           4  1.894136852018539E-011
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0  2.246546030207002E-002
 Born           1  2.243104838405875E-002
 Born           2  3.439901019731479E-005
 Born           3  3.152388578995774E-008
 Born           4  1.894136852018539E-011
 end RHOVAL
 [energyloop] Energy ie=           7
 call CALCTMAT
 Born           0   13.4881383834581     
 Born           1  2.243749995845338E-002
 Born           2  3.450224638889918E-005
 Born           3  3.167788314560723E-008
 Born           4  1.905835179867404E-011
 call CALCTMAT
 call CALCTMAT
 Born           0  2.247201448980560E-002
 Born           1  2.243749995845338E-002
 Born           2  3.450224638889918E-005
 Born           3  3.167788314560723E-008
 Born           4  1.905835179867404E-011
 call CALCTMAT
 call CALCTMAT
 Born           0  2.247201448980560E-002
 Born           1  2.243749995845338E-002
 Born           2  3.450224638889918E-005
 Born           3  3.167788314560723E-008
 Born           4  1.905835179867404E-011
 call CALCTMAT
 call CALCTMAT
 Born           0  2.247201448980560E-002
 Born           1  2.243749995845338E-002
 Born           2  3.450224638889918E-005
 Born           3  3.167788314560723E-008
 Born           4  1.905835179867404E-011
 call CALCTMAT
 call CALCTMAT
 Born           0  2.247201448980560E-002
 Born           1  2.243749995845338E-002
 Born           2  3.450224638889918E-005
 Born           3  3.167788314560723E-008
 Born           4  1.905835179867404E-011
 call CALCTMAT
 call CALCTMAT
 Born           0  2.247201448980560E-002
 Born           1  2.243749995845338E-002
 Born           2  3.450224638889918E-005
 Born           3  3.167788314560723E-008
 Born           4  1.905835179867404E-011
 call CALCTMAT
 call CALCTMAT
 Born           0  2.247201448980560E-002
 Born           1  2.243749995845338E-002
 Born           2  3.450224638889918E-005
 Born           3  3.167788314560723E-008
 Born           4  1.905835179867404E-011
 call CALCTMAT
 call CALCTMAT
 Born           0  2.247201448980560E-002
 Born           1  2.243749995845338E-002
 Born           2  3.450224638889918E-005
 Born           3  3.167788314560723E-008
 Born           4  1.905835179867404E-011
 call CALCTMAT
 call CALCTMAT
 Born           0  2.247201448980560E-002
 Born           1  2.243749995845338E-002
 Born           2  3.450224638889918E-005
 Born           3  3.167788314560723E-008
 Born           4  1.905835179867404E-011
 call CALCTMAT
 call CALCTMAT
 Born           0  2.247201448980560E-002
 Born           1  2.243749995845338E-002
 Born           2  3.450224638889918E-005
 Born           3  3.167788314560723E-008
 Born           4  1.905835179867404E-011
 call CALCTMAT
 call CALCTMAT
 Born           0  2.247201448980560E-002
 Born           1  2.243749995845338E-002
 Born           2  3.450224638889918E-005
 Born           3  3.167788314560723E-008
 Born           4  1.905835179867404E-011
 call CALCTMAT
 call CALCTMAT
 Born           0  2.247201448980560E-002
 Born           1  2.243749995845338E-002
 Born           2  3.450224638889918E-005
 Born           3  3.167788314560723E-008
 Born           4  1.905835179867404E-011
 call CALCTMAT
 call CALCTMAT
 Born           0  2.247201448980560E-002
 Born           1  2.243749995845338E-002
 Born           2  3.450224638889918E-005
 Born           3  3.167788314560723E-008
 Born           4  1.905835179867404E-011
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1134.35288585428     
 Born           1  2.243749995845338E-002
 Born           2  3.450224638889918E-005
 Born           3  3.167788314560723E-008
 Born           4  1.905835179867404E-011
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0  2.247201448980560E-002
 Born           1  2.243749995845338E-002
 Born           2  3.450224638889918E-005
 Born           3  3.167788314560723E-008
 Born           4  1.905835179867404E-011
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0  2.247201448980560E-002
 Born           1  2.243749995845338E-002
 Born           2  3.450224638889918E-005
 Born           3  3.167788314560723E-008
 Born           4  1.905835179867404E-011
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0  2.247201448980560E-002
 Born           1  2.243749995845338E-002
 Born           2  3.450224638889918E-005
 Born           3  3.167788314560723E-008
 Born           4  1.905835179867404E-011
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0  2.247201448980560E-002
 Born           1  2.243749995845338E-002
 Born           2  3.450224638889918E-005
 Born           3  3.167788314560723E-008
 Born           4  1.905835179867404E-011
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0  2.247201448980560E-002
 Born           1  2.243749995845338E-002
 Born           2  3.450224638889918E-005
 Born           3  3.167788314560723E-008
 Born           4  1.905835179867404E-011
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0  2.247201448980560E-002
 Born           1  2.243749995845338E-002
 Born           2  3.450224638889918E-005
 Born           3  3.167788314560723E-008
 Born           4  1.905835179867404E-011
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0  2.247201448980560E-002
 Born           1  2.243749995845338E-002
 Born           2  3.450224638889918E-005
 Born           3  3.167788314560723E-008
 Born           4  1.905835179867404E-011
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0  2.247201448980560E-002
 Born           1  2.243749995845338E-002
 Born           2  3.450224638889918E-005
 Born           3  3.167788314560723E-008
 Born           4  1.905835179867404E-011
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0  2.247201448980560E-002
 Born           1  2.243749995845338E-002
 Born           2  3.450224638889918E-005
 Born           3  3.167788314560723E-008
 Born           4  1.905835179867404E-011
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0  2.247201448980560E-002
 Born           1  2.243749995845338E-002
 Born           2  3.450224638889918E-005
 Born           3  3.167788314560723E-008
 Born           4  1.905835179867404E-011
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0  2.247201448980560E-002
 Born           1  2.243749995845338E-002
 Born           2  3.450224638889918E-005
 Born           3  3.167788314560723E-008
 Born           4  1.905835179867404E-011
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0  2.247201448980560E-002
 Born           1  2.243749995845338E-002
 Born           2  3.450224638889918E-005
 Born           3  3.167788314560723E-008
 Born           4  1.905835179867404E-011
 end RHOVAL
 [energyloop] Energy ie=           8
 call CALCTMAT
 Born           0   17.1414374890790     
 Born           1  2.245184650595933E-002
 Born           2  3.464706516041524E-005
 Born           3  3.188898803491827E-008
 Born           4  1.921154601323180E-011
 call CALCTMAT
 call CALCTMAT
 Born           0  2.248650500983072E-002
 Born           1  2.245184650595933E-002
 Born           2  3.464706516041524E-005
 Born           3  3.188898803491827E-008
 Born           4  1.921154601323180E-011
 call CALCTMAT
 call CALCTMAT
 Born           0  2.248650500983072E-002
 Born           1  2.245184650595933E-002
 Born           2  3.464706516041524E-005
 Born           3  3.188898803491827E-008
 Born           4  1.921154601323180E-011
 call CALCTMAT
 call CALCTMAT
 Born           0  2.248650500983072E-002
 Born           1  2.245184650595933E-002
 Born           2  3.464706516041524E-005
 Born           3  3.188898803491827E-008
 Born           4  1.921154601323180E-011
 call CALCTMAT
 call CALCTMAT
 Born           0  2.248650500983072E-002
 Born           1  2.245184650595933E-002
 Born           2  3.464706516041524E-005
 Born           3  3.188898803491827E-008
 Born           4  1.921154601323180E-011
 call CALCTMAT
 call CALCTMAT
 Born           0  2.248650500983072E-002
 Born           1  2.245184650595933E-002
 Born           2  3.464706516041524E-005
 Born           3  3.188898803491827E-008
 Born           4  1.921154601323180E-011
 call CALCTMAT
 call CALCTMAT
 Born           0  2.248650500983072E-002
 Born           1  2.245184650595933E-002
 Born           2  3.464706516041524E-005
 Born           3  3.188898803491827E-008
 Born           4  1.921154601323180E-011
 call CALCTMAT
 call CALCTMAT
 Born           0  2.248650500983072E-002
 Born           1  2.245184650595933E-002
 Born           2  3.464706516041524E-005
 Born           3  3.188898803491827E-008
 Born           4  1.921154601323180E-011
 call CALCTMAT
 call CALCTMAT
 Born           0  2.248650500983072E-002
 Born           1  2.245184650595933E-002
 Born           2  3.464706516041524E-005
 Born           3  3.188898803491827E-008
 Born           4  1.921154601323180E-011
 call CALCTMAT
 call CALCTMAT
 Born           0  2.248650500983072E-002
 Born           1  2.245184650595933E-002
 Born           2  3.464706516041524E-005
 Born           3  3.188898803491827E-008
 Born           4  1.921154601323180E-011
 call CALCTMAT
 call CALCTMAT
 Born           0  2.248650500983072E-002
 Born           1  2.245184650595933E-002
 Born           2  3.464706516041524E-005
 Born           3  3.188898803491827E-008
 Born           4  1.921154601323180E-011
 call CALCTMAT
 call CALCTMAT
 Born           0  2.248650500983072E-002
 Born           1  2.245184650595933E-002
 Born           2  3.464706516041524E-005
 Born           3  3.188898803491827E-008
 Born           4  1.921154601323180E-011
 call CALCTMAT
 call CALCTMAT
 Born           0  2.248650500983072E-002
 Born           1  2.245184650595933E-002
 Born           2  3.464706516041524E-005
 Born           3  3.188898803491827E-008
 Born           4  1.921154601323180E-011
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1116.61925640074     
 Born           1  2.245184650595933E-002
 Born           2  3.464706516041524E-005
 Born           3  3.188898803491827E-008
 Born           4  1.921154601323180E-011
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0  2.248650500983072E-002
 Born           1  2.245184650595933E-002
 Born           2  3.464706516041524E-005
 Born           3  3.188898803491827E-008
 Born           4  1.921154601323180E-011
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0  2.248650500983072E-002
 Born           1  2.245184650595933E-002
 Born           2  3.464706516041524E-005
 Born           3  3.188898803491827E-008
 Born           4  1.921154601323180E-011
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0  2.248650500983072E-002
 Born           1  2.245184650595933E-002
 Born           2  3.464706516041524E-005
 Born           3  3.188898803491827E-008
 Born           4  1.921154601323180E-011
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0  2.248650500983072E-002
 Born           1  2.245184650595933E-002
 Born           2  3.464706516041524E-005
 Born           3  3.188898803491827E-008
 Born           4  1.921154601323180E-011
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0  2.248650500983072E-002
 Born           1  2.245184650595933E-002
 Born           2  3.464706516041524E-005
 Born           3  3.188898803491827E-008
 Born           4  1.921154601323180E-011
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0  2.248650500983072E-002
 Born           1  2.245184650595933E-002
 Born           2  3.464706516041524E-005
 Born           3  3.188898803491827E-008
 Born           4  1.921154601323180E-011
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0  2.248650500983072E-002
 Born           1  2.245184650595933E-002
 Born           2  3.464706516041524E-005
 Born           3  3.188898803491827E-008
 Born           4  1.921154601323180E-011
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0  2.248650500983072E-002
 Born           1  2.245184650595933E-002
 Born           2  3.464706516041524E-005
 Born           3  3.188898803491827E-008
 Born           4  1.921154601323180E-011
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0  2.248650500983072E-002
 Born           1  2.245184650595933E-002
 Born           2  3.464706516041524E-005
 Born           3  3.188898803491827E-008
 Born           4  1.921154601323180E-011
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0  2.248650500983072E-002
 Born           1  2.245184650595933E-002
 Born           2  3.464706516041524E-005
 Born           3  3.188898803491827E-008
 Born           4  1.921154601323180E-011
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0  2.248650500983072E-002
 Born           1  2.245184650595933E-002
 Born           2  3.464706516041524E-005
 Born           3  3.188898803491827E-008
 Born           4  1.921154601323180E-011
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0  2.248650500983072E-002
 Born           1  2.245184650595933E-002
 Born           2  3.464706516041524E-005
 Born           3  3.188898803491827E-008
 Born           4  1.921154601323180E-011
 end RHOVAL
 [energyloop] Energy ie=           9
 call CALCTMAT
 Born           0   20.4246921364670     
 Born           1  2.247886000468594E-002
 Born           2  3.484152767709465E-005
 Born           3  3.216513966684433E-008
 Born           4  1.944123967459927E-011
 call CALCTMAT
 call CALCTMAT
 Born           0  2.251371187291942E-002
 Born           1  2.247886000468594E-002
 Born           2  3.484152767709465E-005
 Born           3  3.216513966684433E-008
 Born           4  1.944123967459927E-011
 call CALCTMAT
 call CALCTMAT
 Born           0  2.251371187291942E-002
 Born           1  2.247886000468594E-002
 Born           2  3.484152767709465E-005
 Born           3  3.216513966684433E-008
 Born           4  1.944123967459927E-011
 call CALCTMAT
 call CALCTMAT
 Born           0  2.251371187291942E-002
 Born           1  2.247886000468594E-002
 Born           2  3.484152767709465E-005
 Born           3  3.216513966684433E-008
 Born           4  1.944123967459927E-011
 call CALCTMAT
 call CALCTMAT
 Born           0  2.251371187291942E-002
 Born           1  2.247886000468594E-002
 Born           2  3.484152767709465E-005
 Born           3  3.216513966684433E-008
 Born           4  1.944123967459927E-011
 call CALCTMAT
 call CALCTMAT
 Born           0  2.251371187291942E-002
 Born           1  2.247886000468594E-002
 Born           2  3.484152767709465E-005
 Born           3  3.216513966684433E-008
 Born           4  1.944123967459927E-011
 call CALCTMAT
 call CALCTMAT
 Born           0  2.251371187291942E-002
 Born           1  2.247886000468594E-002
 Born           2  3.484152767709465E-005
 Born           3  3.216513966684433E-008
 Born           4  1.944123967459927E-011
 call CALCTMAT
 call CALCTMAT
 Born           0  2.251371187291942E-002
 Born           1  2.247886000468594E-002
 Born           2  3.484152767709465E-005
 Born           3  3.216513966684433E-008
 Born           4  1.944123967459927E-011
 call CALCTMAT
 call CALCTMAT
 Born           0  2.251371187291942E-002
 Born           1  2.247886000468594E-002
 Born           2  3.484152767709465E-005
 Born           3  3.216513966684433E-008
 Born           4  1.944123967459927E-011
 call CALCTMAT
 call CALCTMAT
 Born           0  2.251371187291942E-002
 Born           1  2.247886000468594E-002
 Born           2  3.484152767709465E-005
 Born           3  3.216513966684433E-008
 Born           4  1.944123967459927E-011
 call CALCTMAT
 call CALCTMAT
 Born           0  2.251371187291942E-002
 Born           1  2.247886000468594E-002
 Born           2  3.484152767709465E-005
 Born           3  3.216513966684433E-008
 Born           4  1.944123967459927E-011
 call CALCTMAT
 call CALCTMAT
 Born           0  2.251371187291942E-002
 Born           1  2.247886000468594E-002
 Born           2  3.484152767709465E-005
 Born           3  3.216513966684433E-008
 Born           4  1.944123967459927E-011
 call CALCTMAT
 call CALCTMAT
 Born           0  2.251371187291942E-002
 Born           1  2.247886000468594E-002
 Born           2  3.484152767709465E-005
 Born           3  3.216513966684433E-008
 Born           4  1.944123967459927E-011
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1095.54567781826     
 Born           1  2.247886000468594E-002
 Born           2  3.484152767709465E-005
 Born           3  3.216513966684433E-008
 Born           4  1.944123967459927E-011
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0  2.251371187291942E-002
 Born           1  2.247886000468594E-002
 Born           2  3.484152767709465E-005
 Born           3  3.216513966684433E-008
 Born           4  1.944123967459927E-011
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0  2.251371187291942E-002
 Born           1  2.247886000468594E-002
 Born           2  3.484152767709465E-005
 Born           3  3.216513966684433E-008
 Born           4  1.944123967459927E-011
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0  2.251371187291942E-002
 Born           1  2.247886000468594E-002
 Born           2  3.484152767709465E-005
 Born           3  3.216513966684433E-008
 Born           4  1.944123967459927E-011
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0  2.251371187291942E-002
 Born           1  2.247886000468594E-002
 Born           2  3.484152767709465E-005
 Born           3  3.216513966684433E-008
 Born           4  1.944123967459927E-011
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0  2.251371187291942E-002
 Born           1  2.247886000468594E-002
 Born           2  3.484152767709465E-005
 Born           3  3.216513966684433E-008
 Born           4  1.944123967459927E-011
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0  2.251371187291942E-002
 Born           1  2.247886000468594E-002
 Born           2  3.484152767709465E-005
 Born           3  3.216513966684433E-008
 Born           4  1.944123967459927E-011
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0  2.251371187291942E-002
 Born           1  2.247886000468594E-002
 Born           2  3.484152767709465E-005
 Born           3  3.216513966684433E-008
 Born           4  1.944123967459927E-011
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0  2.251371187291942E-002
 Born           1  2.247886000468594E-002
 Born           2  3.484152767709465E-005
 Born           3  3.216513966684433E-008
 Born           4  1.944123967459927E-011
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0  2.251371187291942E-002
 Born           1  2.247886000468594E-002
 Born           2  3.484152767709465E-005
 Born           3  3.216513966684433E-008
 Born           4  1.944123967459927E-011
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0  2.251371187291942E-002
 Born           1  2.247886000468594E-002
 Born           2  3.484152767709465E-005
 Born           3  3.216513966684433E-008
 Born           4  1.944123967459927E-011
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0  2.251371187291942E-002
 Born           1  2.247886000468594E-002
 Born           2  3.484152767709465E-005
 Born           3  3.216513966684433E-008
 Born           4  1.944123967459927E-011
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0  2.251371187291942E-002
 Born           1  2.247886000468594E-002
 Born           2  3.484152767709465E-005
 Born           3  3.216513966684433E-008
 Born           4  1.944123967459927E-011
 end RHOVAL
 [energyloop] Energy ie=          10
 call CALCTMAT
 Born           0   23.2810814660534     
 Born           1  2.252449433103254E-002
 Born           2  3.509584720187722E-005
 Born           3  3.251660555001375E-008
 Born           4  1.968266810923408E-011
 call CALCTMAT
 call CALCTMAT
 Born           0  2.255959912977733E-002
 Born           1  2.252449433103254E-002
 Born           2  3.509584720187722E-005
 Born           3  3.251660555001375E-008
 Born           4  1.968266810923408E-011
 call CALCTMAT
 call CALCTMAT
 Born           0  2.255959912977733E-002
 Born           1  2.252449433103254E-002
 Born           2  3.509584720187722E-005
 Born           3  3.251660555001375E-008
 Born           4  1.968266810923408E-011
 call CALCTMAT
 call CALCTMAT
 Born           0  2.255959912977733E-002
 Born           1  2.252449433103254E-002
 Born           2  3.509584720187722E-005
 Born           3  3.251660555001375E-008
 Born           4  1.968266810923408E-011
 call CALCTMAT
 call CALCTMAT
 Born           0  2.255959912977733E-002
 Born           1  2.252449433103254E-002
 Born           2  3.509584720187722E-005
 Born           3  3.251660555001375E-008
 Born           4  1.968266810923408E-011
 call CALCTMAT
 call CALCTMAT
 Born           0  2.255959912977733E-002
 Born           1  2.252449433103254E-002
 Born           2  3.509584720187722E-005
 Born           3  3.251660555001375E-008
 Born           4  1.968266810923408E-011
 call CALCTMAT
 call CALCTMAT
 Born           0  2.255959912977733E-002
 Born           1  2.252449433103254E-002
 Born           2  3.509584720187722E-005
 Born           3  3.251660555001375E-008
 Born           4  1.968266810923408E-011
 call CALCTMAT
 call CALCTMAT
 Born           0  2.255959912977733E-002
 Born           1  2.252449433103254E-002
 Born           2  3.509584720187722E-005
 Born           3  3.251660555001375E-008
 Born           4  1.968266810923408E-011
 call CALCTMAT
 call CALCTMAT
 Born           0  2.255959912977733E-002
 Born           1  2.252449433103254E-002
 Born           2  3.509584720187722E-005
 Born           3  3.251660555001375E-008
 Born           4  1.968266810923408E-011
 call CALCTMAT
 call CALCTMAT
 Born           0  2.255959912977733E-002
 Born           1  2.252449433103254E-002
 Born           2  3.509584720187722E-005
 Born           3  3.251660555001375E-008
 Born           4  1.968266810923408E-011
 call CALCTMAT
 call CALCTMAT
 Born           0  2.255959912977733E-002
 Born           1  2.252449433103254E-002
 Born           2  3.509584720187722E-005
 Born           3  3.251660555001375E-008
 Born           4  1.968266810923408E-011
 call CALCTMAT
 call CALCTMAT
 Born           0  2.255959912977733E-002
 Born           1  2.252449433103254E-002
 Born           2  3.509584720187722E-005
 Born           3  3.251660555001375E-008
 Born           4  1.968266810923408E-011
 call CALCTMAT
 call CALCTMAT
 Born           0  2.255959912977733E-002
 Born           1  2.252449433103254E-002
 Born           2  3.509584720187722E-005
 Born           3  3.251660555001375E-008
 Born           4  1.968266810923408E-011
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1071.61306499676     
 Born           1  2.252449433103254E-002
 Born           2  3.509584720187722E-005
 Born           3  3.251660555001375E-008
 Born           4  1.968266810923408E-011
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0  2.255959912977733E-002
 Born           1  2.252449433103254E-002
 Born           2  3.509584720187722E-005
 Born           3  3.251660555001375E-008
 Born           4  1.968266810923408E-011
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0  2.255959912977733E-002
 Born           1  2.252449433103254E-002
 Born           2  3.509584720187722E-005
 Born           3  3.251660555001375E-008
 Born           4  1.968266810923408E-011
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0  2.255959912977733E-002
 Born           1  2.252449433103254E-002
 Born           2  3.509584720187722E-005
 Born           3  3.251660555001375E-008
 Born           4  1.968266810923408E-011
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0  2.255959912977733E-002
 Born           1  2.252449433103254E-002
 Born           2  3.509584720187722E-005
 Born           3  3.251660555001375E-008
 Born           4  1.968266810923408E-011
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0  2.255959912977733E-002
 Born           1  2.252449433103254E-002
 Born           2  3.509584720187722E-005
 Born           3  3.251660555001375E-008
 Born           4  1.968266810923408E-011
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0  2.255959912977733E-002
 Born           1  2.252449433103254E-002
 Born           2  3.509584720187722E-005
 Born           3  3.251660555001375E-008
 Born           4  1.968266810923408E-011
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0  2.255959912977733E-002
 Born           1  2.252449433103254E-002
 Born           2  3.509584720187722E-005
 Born           3  3.251660555001375E-008
 Born           4  1.968266810923408E-011
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0  2.255959912977733E-002
 Born           1  2.252449433103254E-002
 Born           2  3.509584720187722E-005
 Born           3  3.251660555001375E-008
 Born           4  1.968266810923408E-011
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0  2.255959912977733E-002
 Born           1  2.252449433103254E-002
 Born           2  3.509584720187722E-005
 Born           3  3.251660555001375E-008
 Born           4  1.968266810923408E-011
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0  2.255959912977733E-002
 Born           1  2.252449433103254E-002
 Born           2  3.509584720187722E-005
 Born           3  3.251660555001375E-008
 Born           4  1.968266810923408E-011
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0  2.255959912977733E-002
 Born           1  2.252449433103254E-002
 Born           2  3.509584720187722E-005
 Born           3  3.251660555001375E-008
 Born           4  1.968266810923408E-011
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0  2.255959912977733E-002
 Born           1  2.252449433103254E-002
 Born           2  3.509584720187722E-005
 Born           3  3.251660555001375E-008
 Born           4  1.968266810923408E-011
 end RHOVAL
 [energyloop] Energy ie=          11
 call CALCTMAT
 Born           0   25.6706380359567     
 Born           1  2.259593040237670E-002
 Born           2  3.542256658855474E-005
 Born           3  3.295606465872890E-008
 Born           4  2.001458896097252E-011
 call CALCTMAT
 call CALCTMAT
 Born           0  2.263136018845088E-002
 Born           1  2.259593040237670E-002
 Born           2  3.542256658855474E-005
 Born           3  3.295606465872890E-008
 Born           4  2.001458896097252E-011
 call CALCTMAT
 call CALCTMAT
 Born           0  2.263136018845088E-002
 Born           1  2.259593040237670E-002
 Born           2  3.542256658855474E-005
 Born           3  3.295606465872890E-008
 Born           4  2.001458896097252E-011
 call CALCTMAT
 call CALCTMAT
 Born           0  2.263136018845088E-002
 Born           1  2.259593040237670E-002
 Born           2  3.542256658855474E-005
 Born           3  3.295606465872890E-008
 Born           4  2.001458896097252E-011
 call CALCTMAT
 call CALCTMAT
 Born           0  2.263136018845088E-002
 Born           1  2.259593040237670E-002
 Born           2  3.542256658855474E-005
 Born           3  3.295606465872890E-008
 Born           4  2.001458896097252E-011
 call CALCTMAT
 call CALCTMAT
 Born           0  2.263136018845088E-002
 Born           1  2.259593040237670E-002
 Born           2  3.542256658855474E-005
 Born           3  3.295606465872890E-008
 Born           4  2.001458896097252E-011
 call CALCTMAT
 call CALCTMAT
 Born           0  2.263136018845088E-002
 Born           1  2.259593040237670E-002
 Born           2  3.542256658855474E-005
 Born           3  3.295606465872890E-008
 Born           4  2.001458896097252E-011
 call CALCTMAT
 call CALCTMAT
 Born           0  2.263136018845088E-002
 Born           1  2.259593040237670E-002
 Born           2  3.542256658855474E-005
 Born           3  3.295606465872890E-008
 Born           4  2.001458896097252E-011
 call CALCTMAT
 call CALCTMAT
 Born           0  2.263136018845088E-002
 Born           1  2.259593040237670E-002
 Born           2  3.542256658855474E-005
 Born           3  3.295606465872890E-008
 Born           4  2.001458896097252E-011
 call CALCTMAT
 call CALCTMAT
 Born           0  2.263136018845088E-002
 Born           1  2.259593040237670E-002
 Born           2  3.542256658855474E-005
 Born           3  3.295606465872890E-008
 Born           4  2.001458896097252E-011
 call CALCTMAT
 call CALCTMAT
 Born           0  2.263136018845088E-002
 Born           1  2.259593040237670E-002
 Born           2  3.542256658855474E-005
 Born           3  3.295606465872890E-008
 Born           4  2.001458896097252E-011
 call CALCTMAT
 call CALCTMAT
 Born           0  2.263136018845088E-002
 Born           1  2.259593040237670E-002
 Born           2  3.542256658855474E-005
 Born           3  3.295606465872890E-008
 Born           4  2.001458896097252E-011
 call CALCTMAT
 call CALCTMAT
 Born           0  2.263136018845088E-002
 Born           1  2.259593040237670E-002
 Born           2  3.542256658855474E-005
 Born           3  3.295606465872890E-008
 Born           4  2.001458896097252E-011
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1045.35455008688     
 Born           1  2.259593040237670E-002
 Born           2  3.542256658855474E-005
 Born           3  3.295606465872890E-008
 Born           4  2.001458896097252E-011
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0  2.263136018845088E-002
 Born           1  2.259593040237670E-002
 Born           2  3.542256658855474E-005
 Born           3  3.295606465872890E-008
 Born           4  2.001458896097252E-011
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0  2.263136018845088E-002
 Born           1  2.259593040237670E-002
 Born           2  3.542256658855474E-005
 Born           3  3.295606465872890E-008
 Born           4  2.001458896097252E-011
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0  2.263136018845088E-002
 Born           1  2.259593040237670E-002
 Born           2  3.542256658855474E-005
 Born           3  3.295606465872890E-008
 Born           4  2.001458896097252E-011
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0  2.263136018845088E-002
 Born           1  2.259593040237670E-002
 Born           2  3.542256658855474E-005
 Born           3  3.295606465872890E-008
 Born           4  2.001458896097252E-011
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0  2.263136018845088E-002
 Born           1  2.259593040237670E-002
 Born           2  3.542256658855474E-005
 Born           3  3.295606465872890E-008
 Born           4  2.001458896097252E-011
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0  2.263136018845088E-002
 Born           1  2.259593040237670E-002
 Born           2  3.542256658855474E-005
 Born           3  3.295606465872890E-008
 Born           4  2.001458896097252E-011
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0  2.263136018845088E-002
 Born           1  2.259593040237670E-002
 Born           2  3.542256658855474E-005
 Born           3  3.295606465872890E-008
 Born           4  2.001458896097252E-011
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0  2.263136018845088E-002
 Born           1  2.259593040237670E-002
 Born           2  3.542256658855474E-005
 Born           3  3.295606465872890E-008
 Born           4  2.001458896097252E-011
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0  2.263136018845088E-002
 Born           1  2.259593040237670E-002
 Born           2  3.542256658855474E-005
 Born           3  3.295606465872890E-008
 Born           4  2.001458896097252E-011
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0  2.263136018845088E-002
 Born           1  2.259593040237670E-002
 Born           2  3.542256658855474E-005
 Born           3  3.295606465872890E-008
 Born           4  2.001458896097252E-011
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0  2.263136018845088E-002
 Born           1  2.259593040237670E-002
 Born           2  3.542256658855474E-005
 Born           3  3.295606465872890E-008
 Born           4  2.001458896097252E-011
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0  2.263136018845088E-002
 Born           1  2.259593040237670E-002
 Born           2  3.542256658855474E-005
 Born           3  3.295606465872890E-008
 Born           4  2.001458896097252E-011
 end RHOVAL
 [energyloop] Energy ie=          12
 call CALCTMAT
 Born           0   27.5718019856439     
 Born           1  2.270163141447187E-002
 Born           2  3.583677450356035E-005
 Born           3  3.349900139917942E-008
 Born           4  2.039260718690586E-011
 call CALCTMAT
 call CALCTMAT
 Born           0  2.273747326403518E-002
 Born           1  2.270163141447187E-002
 Born           2  3.583677450356035E-005
 Born           3  3.349900139917942E-008
 Born           4  2.039260718690586E-011
 call CALCTMAT
 call CALCTMAT
 Born           0  2.273747326403518E-002
 Born           1  2.270163141447187E-002
 Born           2  3.583677450356035E-005
 Born           3  3.349900139917942E-008
 Born           4  2.039260718690586E-011
 call CALCTMAT
 call CALCTMAT
 Born           0  2.273747326403518E-002
 Born           1  2.270163141447187E-002
 Born           2  3.583677450356035E-005
 Born           3  3.349900139917942E-008
 Born           4  2.039260718690586E-011
 call CALCTMAT
 call CALCTMAT
 Born           0  2.273747326403518E-002
 Born           1  2.270163141447187E-002
 Born           2  3.583677450356035E-005
 Born           3  3.349900139917942E-008
 Born           4  2.039260718690586E-011
 call CALCTMAT
 call CALCTMAT
 Born           0  2.273747326403518E-002
 Born           1  2.270163141447187E-002
 Born           2  3.583677450356035E-005
 Born           3  3.349900139917942E-008
 Born           4  2.039260718690586E-011
 call CALCTMAT
 call CALCTMAT
 Born           0  2.273747326403518E-002
 Born           1  2.270163141447187E-002
 Born           2  3.583677450356035E-005
 Born           3  3.349900139917942E-008
 Born           4  2.039260718690586E-011
 call CALCTMAT
 call CALCTMAT
 Born           0  2.273747326403518E-002
 Born           1  2.270163141447187E-002
 Born           2  3.583677450356035E-005
 Born           3  3.349900139917942E-008
 Born           4  2.039260718690586E-011
 call CALCTMAT
 call CALCTMAT
 Born           0  2.273747326403518E-002
 Born           1  2.270163141447187E-002
 Born           2  3.583677450356035E-005
 Born           3  3.349900139917942E-008
 Born           4  2.039260718690586E-011
 call CALCTMAT
 call CALCTMAT
 Born           0  2.273747326403518E-002
 Born           1  2.270163141447187E-002
 Born           2  3.583677450356035E-005
 Born           3  3.349900139917942E-008
 Born           4  2.039260718690586E-011
 call CALCTMAT
 call CALCTMAT
 Born           0  2.273747326403518E-002
 Born           1  2.270163141447187E-002
 Born           2  3.583677450356035E-005
 Born           3  3.349900139917942E-008
 Born           4  2.039260718690586E-011
 call CALCTMAT
 call CALCTMAT
 Born           0  2.273747326403518E-002
 Born           1  2.270163141447187E-002
 Born           2  3.583677450356035E-005
 Born           3  3.349900139917942E-008
 Born           4  2.039260718690586E-011
 call CALCTMAT
 call CALCTMAT
 Born           0  2.273747326403518E-002
 Born           1  2.270163141447187E-002
 Born           2  3.583677450356035E-005
 Born           3  3.349900139917942E-008
 Born           4  2.039260718690586E-011
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1017.33848203761     
 Born           1  2.270163141447187E-002
 Born           2  3.583677450356035E-005
 Born           3  3.349900139917942E-008
 Born           4  2.039260718690586E-011
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0  2.273747326403518E-002
 Born           1  2.270163141447187E-002
 Born           2  3.583677450356035E-005
 Born           3  3.349900139917942E-008
 Born           4  2.039260718690586E-011
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0  2.273747326403518E-002
 Born           1  2.270163141447187E-002
 Born           2  3.583677450356035E-005
 Born           3  3.349900139917942E-008
 Born           4  2.039260718690586E-011
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0  2.273747326403518E-002
 Born           1  2.270163141447187E-002
 Born           2  3.583677450356035E-005
 Born           3  3.349900139917942E-008
 Born           4  2.039260718690586E-011
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0  2.273747326403518E-002
 Born           1  2.270163141447187E-002
 Born           2  3.583677450356035E-005
 Born           3  3.349900139917942E-008
 Born           4  2.039260718690586E-011
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0  2.273747326403518E-002
 Born           1  2.270163141447187E-002
 Born           2  3.583677450356035E-005
 Born           3  3.349900139917942E-008
 Born           4  2.039260718690586E-011
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0  2.273747326403518E-002
 Born           1  2.270163141447187E-002
 Born           2  3.583677450356035E-005
 Born           3  3.349900139917942E-008
 Born           4  2.039260718690586E-011
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0  2.273747326403518E-002
 Born           1  2.270163141447187E-002
 Born           2  3.583677450356035E-005
 Born           3  3.349900139917942E-008
 Born           4  2.039260718690586E-011
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0  2.273747326403518E-002
 Born           1  2.270163141447187E-002
 Born           2  3.583677450356035E-005
 Born           3  3.349900139917942E-008
 Born           4  2.039260718690586E-011
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0  2.273747326403518E-002
 Born           1  2.270163141447187E-002
 Born           2  3.583677450356035E-005
 Born           3  3.349900139917942E-008
 Born           4  2.039260718690586E-011
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0  2.273747326403518E-002
 Born           1  2.270163141447187E-002
 Born           2  3.583677450356035E-005
 Born           3  3.349900139917942E-008
 Born           4  2.039260718690586E-011
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0  2.273747326403518E-002
 Born           1  2.270163141447187E-002
 Born           2  3.583677450356035E-005
 Born           3  3.349900139917942E-008
 Born           4  2.039260718690586E-011
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0  2.273747326403518E-002
 Born           1  2.270163141447187E-002
 Born           2  3.583677450356035E-005
 Born           3  3.349900139917942E-008
 Born           4  2.039260718690586E-011
 end RHOVAL
 [energyloop] Energy ie=          13
 call CALCTMAT
 Born           0   28.9828926205535     
 Born           1  2.285139899122647E-002
 Born           2  3.635634692021026E-005
 Born           3  3.416385335816417E-008
 Born           4  2.088435908726201E-011
 call CALCTMAT
 call CALCTMAT
 Born           0  2.288775776479682E-002
 Born           1  2.285139899122647E-002
 Born           2  3.635634692021026E-005
 Born           3  3.416385335816417E-008
 Born           4  2.088435908726201E-011
 call CALCTMAT
 call CALCTMAT
 Born           0  2.288775776479682E-002
 Born           1  2.285139899122647E-002
 Born           2  3.635634692021026E-005
 Born           3  3.416385335816417E-008
 Born           4  2.088435908726201E-011
 call CALCTMAT
 call CALCTMAT
 Born           0  2.288775776479682E-002
 Born           1  2.285139899122647E-002
 Born           2  3.635634692021026E-005
 Born           3  3.416385335816417E-008
 Born           4  2.088435908726201E-011
 call CALCTMAT
 call CALCTMAT
 Born           0  2.288775776479682E-002
 Born           1  2.285139899122647E-002
 Born           2  3.635634692021026E-005
 Born           3  3.416385335816417E-008
 Born           4  2.088435908726201E-011
 call CALCTMAT
 call CALCTMAT
 Born           0  2.288775776479682E-002
 Born           1  2.285139899122647E-002
 Born           2  3.635634692021026E-005
 Born           3  3.416385335816417E-008
 Born           4  2.088435908726201E-011
 call CALCTMAT
 call CALCTMAT
 Born           0  2.288775776479682E-002
 Born           1  2.285139899122647E-002
 Born           2  3.635634692021026E-005
 Born           3  3.416385335816417E-008
 Born           4  2.088435908726201E-011
 call CALCTMAT
 call CALCTMAT
 Born           0  2.288775776479682E-002
 Born           1  2.285139899122647E-002
 Born           2  3.635634692021026E-005
 Born           3  3.416385335816417E-008
 Born           4  2.088435908726201E-011
 call CALCTMAT
 call CALCTMAT
 Born           0  2.288775776479682E-002
 Born           1  2.285139899122647E-002
 Born           2  3.635634692021026E-005
 Born           3  3.416385335816417E-008
 Born           4  2.088435908726201E-011
 call CALCTMAT
 call CALCTMAT
 Born           0  2.288775776479682E-002
 Born           1  2.285139899122647E-002
 Born           2  3.635634692021026E-005
 Born           3  3.416385335816417E-008
 Born           4  2.088435908726201E-011
 call CALCTMAT
 call CALCTMAT
 Born           0  2.288775776479682E-002
 Born           1  2.285139899122647E-002
 Born           2  3.635634692021026E-005
 Born           3  3.416385335816417E-008
 Born           4  2.088435908726201E-011
 call CALCTMAT
 call CALCTMAT
 Born           0  2.288775776479682E-002
 Born           1  2.285139899122647E-002
 Born           2  3.635634692021026E-005
 Born           3  3.416385335816417E-008
 Born           4  2.088435908726201E-011
 call CALCTMAT
 call CALCTMAT
 Born           0  2.288775776479682E-002
 Born           1  2.285139899122647E-002
 Born           2  3.635634692021026E-005
 Born           3  3.416385335816417E-008
 Born           4  2.088435908726201E-011
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   988.150767974803     
 Born           1  2.285139899122647E-002
 Born           2  3.635634692021026E-005
 Born           3  3.416385335816417E-008
 Born           4  2.088435908726201E-011
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0  2.288775776479682E-002
 Born           1  2.285139899122647E-002
 Born           2  3.635634692021026E-005
 Born           3  3.416385335816417E-008
 Born           4  2.088435908726201E-011
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0  2.288775776479682E-002
 Born           1  2.285139899122647E-002
 Born           2  3.635634692021026E-005
 Born           3  3.416385335816417E-008
 Born           4  2.088435908726201E-011
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0  2.288775776479682E-002
 Born           1  2.285139899122647E-002
 Born           2  3.635634692021026E-005
 Born           3  3.416385335816417E-008
 Born           4  2.088435908726201E-011
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0  2.288775776479682E-002
 Born           1  2.285139899122647E-002
 Born           2  3.635634692021026E-005
 Born           3  3.416385335816417E-008
 Born           4  2.088435908726201E-011
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0  2.288775776479682E-002
 Born           1  2.285139899122647E-002
 Born           2  3.635634692021026E-005
 Born           3  3.416385335816417E-008
 Born           4  2.088435908726201E-011
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0  2.288775776479682E-002
 Born           1  2.285139899122647E-002
 Born           2  3.635634692021026E-005
 Born           3  3.416385335816417E-008
 Born           4  2.088435908726201E-011
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0  2.288775776479682E-002
 Born           1  2.285139899122647E-002
 Born           2  3.635634692021026E-005
 Born           3  3.416385335816417E-008
 Born           4  2.088435908726201E-011
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0  2.288775776479682E-002
 Born           1  2.285139899122647E-002
 Born           2  3.635634692021026E-005
 Born           3  3.416385335816417E-008
 Born           4  2.088435908726201E-011
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0  2.288775776479682E-002
 Born           1  2.285139899122647E-002
 Born           2  3.635634692021026E-005
 Born           3  3.416385335816417E-008
 Born           4  2.088435908726201E-011
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0  2.288775776479682E-002
 Born           1  2.285139899122647E-002
 Born           2  3.635634692021026E-005
 Born           3  3.416385335816417E-008
 Born           4  2.088435908726201E-011
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0  2.288775776479682E-002
 Born           1  2.285139899122647E-002
 Born           2  3.635634692021026E-005
 Born           3  3.416385335816417E-008
 Born           4  2.088435908726201E-011
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0  2.288775776479682E-002
 Born           1  2.285139899122647E-002
 Born           2  3.635634692021026E-005
 Born           3  3.416385335816417E-008
 Born           4  2.088435908726201E-011
 end RHOVAL
 [energyloop] Energy ie=          14
 call CALCTMAT
 Born           0   29.9240717573365     
 Born           1  2.305640653847143E-002
 Born           2  3.700217480736240E-005
 Born           3  3.497261990815848E-008
 Born           4  2.144945456724861E-011
 call CALCTMAT
 call CALCTMAT
 Born           0  2.309340786734387E-002
 Born           1  2.305640653847143E-002
 Born           2  3.700217480736240E-005
 Born           3  3.497261990815848E-008
 Born           4  2.144945456724861E-011
 call CALCTMAT
 call CALCTMAT
 Born           0  2.309340786734387E-002
 Born           1  2.305640653847143E-002
 Born           2  3.700217480736240E-005
 Born           3  3.497261990815848E-008
 Born           4  2.144945456724861E-011
 call CALCTMAT
 call CALCTMAT
 Born           0  2.309340786734387E-002
 Born           1  2.305640653847143E-002
 Born           2  3.700217480736240E-005
 Born           3  3.497261990815848E-008
 Born           4  2.144945456724861E-011
 call CALCTMAT
 call CALCTMAT
 Born           0  2.309340786734387E-002
 Born           1  2.305640653847143E-002
 Born           2  3.700217480736240E-005
 Born           3  3.497261990815848E-008
 Born           4  2.144945456724861E-011
 call CALCTMAT
 call CALCTMAT
 Born           0  2.309340786734387E-002
 Born           1  2.305640653847143E-002
 Born           2  3.700217480736240E-005
 Born           3  3.497261990815848E-008
 Born           4  2.144945456724861E-011
 call CALCTMAT
 call CALCTMAT
 Born           0  2.309340786734387E-002
 Born           1  2.305640653847143E-002
 Born           2  3.700217480736240E-005
 Born           3  3.497261990815848E-008
 Born           4  2.144945456724861E-011
 call CALCTMAT
 call CALCTMAT
 Born           0  2.309340786734387E-002
 Born           1  2.305640653847143E-002
 Born           2  3.700217480736240E-005
 Born           3  3.497261990815848E-008
 Born           4  2.144945456724861E-011
 call CALCTMAT
 call CALCTMAT
 Born           0  2.309340786734387E-002
 Born           1  2.305640653847143E-002
 Born           2  3.700217480736240E-005
 Born           3  3.497261990815848E-008
 Born           4  2.144945456724861E-011
 call CALCTMAT
 call CALCTMAT
 Born           0  2.309340786734387E-002
 Born           1  2.305640653847143E-002
 Born           2  3.700217480736240E-005
 Born           3  3.497261990815848E-008
 Born           4  2.144945456724861E-011
 call CALCTMAT
 call CALCTMAT
 Born           0  2.309340786734387E-002
 Born           1  2.305640653847143E-002
 Born           2  3.700217480736240E-005
 Born           3  3.497261990815848E-008
 Born           4  2.144945456724861E-011
 call CALCTMAT
 call CALCTMAT
 Born           0  2.309340786734387E-002
 Born           1  2.305640653847143E-002
 Born           2  3.700217480736240E-005
 Born           3  3.497261990815848E-008
 Born           4  2.144945456724861E-011
 call CALCTMAT
 call CALCTMAT
 Born           0  2.309340786734387E-002
 Born           1  2.305640653847143E-002
 Born           2  3.700217480736240E-005
 Born           3  3.497261990815848E-008
 Born           4  2.144945456724861E-011
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   958.376598451187     
 Born           1  2.305640653847143E-002
 Born           2  3.700217480736240E-005
 Born           3  3.497261990815848E-008
 Born           4  2.144945456724861E-011
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0  2.309340786734387E-002
 Born           1  2.305640653847143E-002
 Born           2  3.700217480736240E-005
 Born           3  3.497261990815848E-008
 Born           4  2.144945456724861E-011
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0  2.309340786734387E-002
 Born           1  2.305640653847143E-002
 Born           2  3.700217480736240E-005
 Born           3  3.497261990815848E-008
 Born           4  2.144945456724861E-011
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0  2.309340786734387E-002
 Born           1  2.305640653847143E-002
 Born           2  3.700217480736240E-005
 Born           3  3.497261990815848E-008
 Born           4  2.144945456724861E-011
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0  2.309340786734387E-002
 Born           1  2.305640653847143E-002
 Born           2  3.700217480736240E-005
 Born           3  3.497261990815848E-008
 Born           4  2.144945456724861E-011
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0  2.309340786734387E-002
 Born           1  2.305640653847143E-002
 Born           2  3.700217480736240E-005
 Born           3  3.497261990815848E-008
 Born           4  2.144945456724861E-011
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0  2.309340786734387E-002
 Born           1  2.305640653847143E-002
 Born           2  3.700217480736240E-005
 Born           3  3.497261990815848E-008
 Born           4  2.144945456724861E-011
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0  2.309340786734387E-002
 Born           1  2.305640653847143E-002
 Born           2  3.700217480736240E-005
 Born           3  3.497261990815848E-008
 Born           4  2.144945456724861E-011
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0  2.309340786734387E-002
 Born           1  2.305640653847143E-002
 Born           2  3.700217480736240E-005
 Born           3  3.497261990815848E-008
 Born           4  2.144945456724861E-011
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0  2.309340786734387E-002
 Born           1  2.305640653847143E-002
 Born           2  3.700217480736240E-005
 Born           3  3.497261990815848E-008
 Born           4  2.144945456724861E-011
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0  2.309340786734387E-002
 Born           1  2.305640653847143E-002
 Born           2  3.700217480736240E-005
 Born           3  3.497261990815848E-008
 Born           4  2.144945456724861E-011
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0  2.309340786734387E-002
 Born           1  2.305640653847143E-002
 Born           2  3.700217480736240E-005
 Born           3  3.497261990815848E-008
 Born           4  2.144945456724861E-011
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0  2.309340786734387E-002
 Born           1  2.305640653847143E-002
 Born           2  3.700217480736240E-005
 Born           3  3.497261990815848E-008
 Born           4  2.144945456724861E-011
 end RHOVAL
 [energyloop] Energy ie=          15
 call CALCTMAT
 Born           0   30.4402535153551     
 Born           1  2.332915824547561E-002
 Born           2  3.779829043846856E-005
 Born           3  3.595077576914698E-008
 Born           4  2.215319894237272E-011
 call CALCTMAT
 call CALCTMAT
 Born           0  2.336695163619678E-002
 Born           1  2.332915824547561E-002
 Born           2  3.779829043846856E-005
 Born           3  3.595077576914698E-008
 Born           4  2.215319894237272E-011
 call CALCTMAT
 call CALCTMAT
 Born           0  2.336695163619678E-002
 Born           1  2.332915824547561E-002
 Born           2  3.779829043846856E-005
 Born           3  3.595077576914698E-008
 Born           4  2.215319894237272E-011
 call CALCTMAT
 call CALCTMAT
 Born           0  2.336695163619678E-002
 Born           1  2.332915824547561E-002
 Born           2  3.779829043846856E-005
 Born           3  3.595077576914698E-008
 Born           4  2.215319894237272E-011
 call CALCTMAT
 call CALCTMAT
 Born           0  2.336695163619678E-002
 Born           1  2.332915824547561E-002
 Born           2  3.779829043846856E-005
 Born           3  3.595077576914698E-008
 Born           4  2.215319894237272E-011
 call CALCTMAT
 call CALCTMAT
 Born           0  2.336695163619678E-002
 Born           1  2.332915824547561E-002
 Born           2  3.779829043846856E-005
 Born           3  3.595077576914698E-008
 Born           4  2.215319894237272E-011
 call CALCTMAT
 call CALCTMAT
 Born           0  2.336695163619678E-002
 Born           1  2.332915824547561E-002
 Born           2  3.779829043846856E-005
 Born           3  3.595077576914698E-008
 Born           4  2.215319894237272E-011
 call CALCTMAT
 call CALCTMAT
 Born           0  2.336695163619678E-002
 Born           1  2.332915824547561E-002
 Born           2  3.779829043846856E-005
 Born           3  3.595077576914698E-008
 Born           4  2.215319894237272E-011
 call CALCTMAT
 call CALCTMAT
 Born           0  2.336695163619678E-002
 Born           1  2.332915824547561E-002
 Born           2  3.779829043846856E-005
 Born           3  3.595077576914698E-008
 Born           4  2.215319894237272E-011
 call CALCTMAT
 call CALCTMAT
 Born           0  2.336695163619678E-002
 Born           1  2.332915824547561E-002
 Born           2  3.779829043846856E-005
 Born           3  3.595077576914698E-008
 Born           4  2.215319894237272E-011
 call CALCTMAT
 call CALCTMAT
 Born           0  2.336695163619678E-002
 Born           1  2.332915824547561E-002
 Born           2  3.779829043846856E-005
 Born           3  3.595077576914698E-008
 Born           4  2.215319894237272E-011
 call CALCTMAT
 call CALCTMAT
 Born           0  2.336695163619678E-002
 Born           1  2.332915824547561E-002
 Born           2  3.779829043846856E-005
 Born           3  3.595077576914698E-008
 Born           4  2.215319894237272E-011
 call CALCTMAT
 call CALCTMAT
 Born           0  2.336695163619678E-002
 Born           1  2.332915824547561E-002
 Born           2  3.779829043846856E-005
 Born           3  3.595077576914698E-008
 Born           4  2.215319894237272E-011
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   928.580911178711     
 Born           1  2.332915824547561E-002
 Born           2  3.779829043846856E-005
 Born           3  3.595077576914698E-008
 Born           4  2.215319894237272E-011
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0  2.336695163619678E-002
 Born           1  2.332915824547561E-002
 Born           2  3.779829043846856E-005
 Born           3  3.595077576914698E-008
 Born           4  2.215319894237272E-011
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0  2.336695163619678E-002
 Born           1  2.332915824547561E-002
 Born           2  3.779829043846856E-005
 Born           3  3.595077576914698E-008
 Born           4  2.215319894237272E-011
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0  2.336695163619678E-002
 Born           1  2.332915824547561E-002
 Born           2  3.779829043846856E-005
 Born           3  3.595077576914698E-008
 Born           4  2.215319894237272E-011
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0  2.336695163619678E-002
 Born           1  2.332915824547561E-002
 Born           2  3.779829043846856E-005
 Born           3  3.595077576914698E-008
 Born           4  2.215319894237272E-011
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0  2.336695163619678E-002
 Born           1  2.332915824547561E-002
 Born           2  3.779829043846856E-005
 Born           3  3.595077576914698E-008
 Born           4  2.215319894237272E-011
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0  2.336695163619678E-002
 Born           1  2.332915824547561E-002
 Born           2  3.779829043846856E-005
 Born           3  3.595077576914698E-008
 Born           4  2.215319894237272E-011
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0  2.336695163619678E-002
 Born           1  2.332915824547561E-002
 Born           2  3.779829043846856E-005
 Born           3  3.595077576914698E-008
 Born           4  2.215319894237272E-011
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0  2.336695163619678E-002
 Born           1  2.332915824547561E-002
 Born           2  3.779829043846856E-005
 Born           3  3.595077576914698E-008
 Born           4  2.215319894237272E-011
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0  2.336695163619678E-002
 Born           1  2.332915824547561E-002
 Born           2  3.779829043846856E-005
 Born           3  3.595077576914698E-008
 Born           4  2.215319894237272E-011
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0  2.336695163619678E-002
 Born           1  2.332915824547561E-002
 Born           2  3.779829043846856E-005
 Born           3  3.595077576914698E-008
 Born           4  2.215319894237272E-011
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0  2.336695163619678E-002
 Born           1  2.332915824547561E-002
 Born           2  3.779829043846856E-005
 Born           3  3.595077576914698E-008
 Born           4  2.215319894237272E-011
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0  2.336695163619678E-002
 Born           1  2.332915824547561E-002
 Born           2  3.779829043846856E-005
 Born           3  3.595077576914698E-008
 Born           4  2.215319894237272E-011
 end RHOVAL
 [energyloop] Energy ie=          16
 call CALCTMAT
 Born           0   30.6035676690932     
 Born           1  2.368327092857318E-002
 Born           2  3.877171402237986E-005
 Born           3  3.712759326269422E-008
 Born           4  2.296189014107679E-011
 call CALCTMAT
 call CALCTMAT
 Born           0  2.372203270471407E-002
 Born           1  2.368327092857318E-002
 Born           2  3.877171402237986E-005
 Born           3  3.712759326269422E-008
 Born           4  2.296189014107679E-011
 call CALCTMAT
 call CALCTMAT
 Born           0  2.372203270471407E-002
 Born           1  2.368327092857318E-002
 Born           2  3.877171402237986E-005
 Born           3  3.712759326269422E-008
 Born           4  2.296189014107679E-011
 call CALCTMAT
 call CALCTMAT
 Born           0  2.372203270471407E-002
 Born           1  2.368327092857318E-002
 Born           2  3.877171402237986E-005
 Born           3  3.712759326269422E-008
 Born           4  2.296189014107679E-011
 call CALCTMAT
 call CALCTMAT
 Born           0  2.372203270471407E-002
 Born           1  2.368327092857318E-002
 Born           2  3.877171402237986E-005
 Born           3  3.712759326269422E-008
 Born           4  2.296189014107679E-011
 call CALCTMAT
 call CALCTMAT
 Born           0  2.372203270471407E-002
 Born           1  2.368327092857318E-002
 Born           2  3.877171402237986E-005
 Born           3  3.712759326269422E-008
 Born           4  2.296189014107679E-011
 call CALCTMAT
 call CALCTMAT
 Born           0  2.372203270471407E-002
 Born           1  2.368327092857318E-002
 Born           2  3.877171402237986E-005
 Born           3  3.712759326269422E-008
 Born           4  2.296189014107679E-011
 call CALCTMAT
 call CALCTMAT
 Born           0  2.372203270471407E-002
 Born           1  2.368327092857318E-002
 Born           2  3.877171402237986E-005
 Born           3  3.712759326269422E-008
 Born           4  2.296189014107679E-011
 call CALCTMAT
 call CALCTMAT
 Born           0  2.372203270471407E-002
 Born           1  2.368327092857318E-002
 Born           2  3.877171402237986E-005
 Born           3  3.712759326269422E-008
 Born           4  2.296189014107679E-011
 call CALCTMAT
 call CALCTMAT
 Born           0  2.372203270471407E-002
 Born           1  2.368327092857318E-002
 Born           2  3.877171402237986E-005
 Born           3  3.712759326269422E-008
 Born           4  2.296189014107679E-011
 call CALCTMAT
 call CALCTMAT
 Born           0  2.372203270471407E-002
 Born           1  2.368327092857318E-002
 Born           2  3.877171402237986E-005
 Born           3  3.712759326269422E-008
 Born           4  2.296189014107679E-011
 call CALCTMAT
 call CALCTMAT
 Born           0  2.372203270471407E-002
 Born           1  2.368327092857318E-002
 Born           2  3.877171402237986E-005
 Born           3  3.712759326269422E-008
 Born           4  2.296189014107679E-011
 call CALCTMAT
 call CALCTMAT
 Born           0  2.372203270471407E-002
 Born           1  2.368327092857318E-002
 Born           2  3.877171402237986E-005
 Born           3  3.712759326269422E-008
 Born           4  2.296189014107679E-011
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   899.285849676012     
 Born           1  2.368327092857318E-002
 Born           2  3.877171402237986E-005
 Born           3  3.712759326269422E-008
 Born           4  2.296189014107679E-011
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0  2.372203270471407E-002
 Born           1  2.368327092857318E-002
 Born           2  3.877171402237986E-005
 Born           3  3.712759326269422E-008
 Born           4  2.296189014107679E-011
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0  2.372203270471407E-002
 Born           1  2.368327092857318E-002
 Born           2  3.877171402237986E-005
 Born           3  3.712759326269422E-008
 Born           4  2.296189014107679E-011
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0  2.372203270471407E-002
 Born           1  2.368327092857318E-002
 Born           2  3.877171402237986E-005
 Born           3  3.712759326269422E-008
 Born           4  2.296189014107679E-011
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0  2.372203270471407E-002
 Born           1  2.368327092857318E-002
 Born           2  3.877171402237986E-005
 Born           3  3.712759326269422E-008
 Born           4  2.296189014107679E-011
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0  2.372203270471407E-002
 Born           1  2.368327092857318E-002
 Born           2  3.877171402237986E-005
 Born           3  3.712759326269422E-008
 Born           4  2.296189014107679E-011
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0  2.372203270471407E-002
 Born           1  2.368327092857318E-002
 Born           2  3.877171402237986E-005
 Born           3  3.712759326269422E-008
 Born           4  2.296189014107679E-011
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0  2.372203270471407E-002
 Born           1  2.368327092857318E-002
 Born           2  3.877171402237986E-005
 Born           3  3.712759326269422E-008
 Born           4  2.296189014107679E-011
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0  2.372203270471407E-002
 Born           1  2.368327092857318E-002
 Born           2  3.877171402237986E-005
 Born           3  3.712759326269422E-008
 Born           4  2.296189014107679E-011
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0  2.372203270471407E-002
 Born           1  2.368327092857318E-002
 Born           2  3.877171402237986E-005
 Born           3  3.712759326269422E-008
 Born           4  2.296189014107679E-011
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0  2.372203270471407E-002
 Born           1  2.368327092857318E-002
 Born           2  3.877171402237986E-005
 Born           3  3.712759326269422E-008
 Born           4  2.296189014107679E-011
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0  2.372203270471407E-002
 Born           1  2.368327092857318E-002
 Born           2  3.877171402237986E-005
 Born           3  3.712759326269422E-008
 Born           4  2.296189014107679E-011
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0  2.372203270471407E-002
 Born           1  2.368327092857318E-002
 Born           2  3.877171402237986E-005
 Born           3  3.712759326269422E-008
 Born           4  2.296189014107679E-011
 end RHOVAL
 [energyloop] Energy ie=          17
 call CALCTMAT
 Born           0   30.5071936317263     
 Born           1  2.413288572125716E-002
 Born           2  3.995167935605616E-005
 Born           3  3.853517749806701E-008
 Born           4  2.395339054999788E-011
 call CALCTMAT
 call CALCTMAT
 Born           0  2.417282118041591E-002
 Born           1  2.413288572125716E-002
 Born           2  3.995167935605616E-005
 Born           3  3.853517749806701E-008
 Born           4  2.395339054999788E-011
 call CALCTMAT
 call CALCTMAT
 Born           0  2.417282118041591E-002
 Born           1  2.413288572125716E-002
 Born           2  3.995167935605616E-005
 Born           3  3.853517749806701E-008
 Born           4  2.395339054999788E-011
 call CALCTMAT
 call CALCTMAT
 Born           0  2.417282118041591E-002
 Born           1  2.413288572125716E-002
 Born           2  3.995167935605616E-005
 Born           3  3.853517749806701E-008
 Born           4  2.395339054999788E-011
 call CALCTMAT
 call CALCTMAT
 Born           0  2.417282118041591E-002
 Born           1  2.413288572125716E-002
 Born           2  3.995167935605616E-005
 Born           3  3.853517749806701E-008
 Born           4  2.395339054999788E-011
 call CALCTMAT
 call CALCTMAT
 Born           0  2.417282118041591E-002
 Born           1  2.413288572125716E-002
 Born           2  3.995167935605616E-005
 Born           3  3.853517749806701E-008
 Born           4  2.395339054999788E-011
 call CALCTMAT
 call CALCTMAT
 Born           0  2.417282118041591E-002
 Born           1  2.413288572125716E-002
 Born           2  3.995167935605616E-005
 Born           3  3.853517749806701E-008
 Born           4  2.395339054999788E-011
 call CALCTMAT
 call CALCTMAT
 Born           0  2.417282118041591E-002
 Born           1  2.413288572125716E-002
 Born           2  3.995167935605616E-005
 Born           3  3.853517749806701E-008
 Born           4  2.395339054999788E-011
 call CALCTMAT
 call CALCTMAT
 Born           0  2.417282118041591E-002
 Born           1  2.413288572125716E-002
 Born           2  3.995167935605616E-005
 Born           3  3.853517749806701E-008
 Born           4  2.395339054999788E-011
 call CALCTMAT
 call CALCTMAT
 Born           0  2.417282118041591E-002
 Born           1  2.413288572125716E-002
 Born           2  3.995167935605616E-005
 Born           3  3.853517749806701E-008
 Born           4  2.395339054999788E-011
 call CALCTMAT
 call CALCTMAT
 Born           0  2.417282118041591E-002
 Born           1  2.413288572125716E-002
 Born           2  3.995167935605616E-005
 Born           3  3.853517749806701E-008
 Born           4  2.395339054999788E-011
 call CALCTMAT
 call CALCTMAT
 Born           0  2.417282118041591E-002
 Born           1  2.413288572125716E-002
 Born           2  3.995167935605616E-005
 Born           3  3.853517749806701E-008
 Born           4  2.395339054999788E-011
 call CALCTMAT
 call CALCTMAT
 Born           0  2.417282118041591E-002
 Born           1  2.413288572125716E-002
 Born           2  3.995167935605616E-005
 Born           3  3.853517749806701E-008
 Born           4  2.395339054999788E-011
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   870.941856925731     
 Born           1  2.413288572125716E-002
 Born           2  3.995167935605616E-005
 Born           3  3.853517749806701E-008
 Born           4  2.395339054999788E-011
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0  2.417282118041591E-002
 Born           1  2.413288572125716E-002
 Born           2  3.995167935605616E-005
 Born           3  3.853517749806701E-008
 Born           4  2.395339054999788E-011
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0  2.417282118041591E-002
 Born           1  2.413288572125716E-002
 Born           2  3.995167935605616E-005
 Born           3  3.853517749806701E-008
 Born           4  2.395339054999788E-011
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0  2.417282118041591E-002
 Born           1  2.413288572125716E-002
 Born           2  3.995167935605616E-005
 Born           3  3.853517749806701E-008
 Born           4  2.395339054999788E-011
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0  2.417282118041591E-002
 Born           1  2.413288572125716E-002
 Born           2  3.995167935605616E-005
 Born           3  3.853517749806701E-008
 Born           4  2.395339054999788E-011
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0  2.417282118041591E-002
 Born           1  2.413288572125716E-002
 Born           2  3.995167935605616E-005
 Born           3  3.853517749806701E-008
 Born           4  2.395339054999788E-011
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0  2.417282118041591E-002
 Born           1  2.413288572125716E-002
 Born           2  3.995167935605616E-005
 Born           3  3.853517749806701E-008
 Born           4  2.395339054999788E-011
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0  2.417282118041591E-002
 Born           1  2.413288572125716E-002
 Born           2  3.995167935605616E-005
 Born           3  3.853517749806701E-008
 Born           4  2.395339054999788E-011
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0  2.417282118041591E-002
 Born           1  2.413288572125716E-002
 Born           2  3.995167935605616E-005
 Born           3  3.853517749806701E-008
 Born           4  2.395339054999788E-011
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0  2.417282118041591E-002
 Born           1  2.413288572125716E-002
 Born           2  3.995167935605616E-005
 Born           3  3.853517749806701E-008
 Born           4  2.395339054999788E-011
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0  2.417282118041591E-002
 Born           1  2.413288572125716E-002
 Born           2  3.995167935605616E-005
 Born           3  3.853517749806701E-008
 Born           4  2.395339054999788E-011
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0  2.417282118041591E-002
 Born           1  2.413288572125716E-002
 Born           2  3.995167935605616E-005
 Born           3  3.853517749806701E-008
 Born           4  2.395339054999788E-011
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0  2.417282118041591E-002
 Born           1  2.413288572125716E-002
 Born           2  3.995167935605616E-005
 Born           3  3.853517749806701E-008
 Born           4  2.395339054999788E-011
 end RHOVAL
 [energyloop] Energy ie=          18
 call CALCTMAT
 Born           0   30.2306983899087     
 Born           1  2.469136735217075E-002
 Born           2  4.136761149094126E-005
 Born           3  4.020695420915253E-008
 Born           4  2.512230548343768E-011
 call CALCTMAT
 call CALCTMAT
 Born           0  2.473271089078236E-002
 Born           1  2.469136735217075E-002
 Born           2  4.136761149094126E-005
 Born           3  4.020695420915253E-008
 Born           4  2.512230548343768E-011
 call CALCTMAT
 call CALCTMAT
 Born           0  2.473271089078236E-002
 Born           1  2.469136735217075E-002
 Born           2  4.136761149094126E-005
 Born           3  4.020695420915253E-008
 Born           4  2.512230548343768E-011
 call CALCTMAT
 call CALCTMAT
 Born           0  2.473271089078236E-002
 Born           1  2.469136735217075E-002
 Born           2  4.136761149094126E-005
 Born           3  4.020695420915253E-008
 Born           4  2.512230548343768E-011
 call CALCTMAT
 call CALCTMAT
 Born           0  2.473271089078236E-002
 Born           1  2.469136735217075E-002
 Born           2  4.136761149094126E-005
 Born           3  4.020695420915253E-008
 Born           4  2.512230548343768E-011
 call CALCTMAT
 call CALCTMAT
 Born           0  2.473271089078236E-002
 Born           1  2.469136735217075E-002
 Born           2  4.136761149094126E-005
 Born           3  4.020695420915253E-008
 Born           4  2.512230548343768E-011
 call CALCTMAT
 call CALCTMAT
 Born           0  2.473271089078236E-002
 Born           1  2.469136735217075E-002
 Born           2  4.136761149094126E-005
 Born           3  4.020695420915253E-008
 Born           4  2.512230548343768E-011
 call CALCTMAT
 call CALCTMAT
 Born           0  2.473271089078236E-002
 Born           1  2.469136735217075E-002
 Born           2  4.136761149094126E-005
 Born           3  4.020695420915253E-008
 Born           4  2.512230548343768E-011
 call CALCTMAT
 call CALCTMAT
 Born           0  2.473271089078236E-002
 Born           1  2.469136735217075E-002
 Born           2  4.136761149094126E-005
 Born           3  4.020695420915253E-008
 Born           4  2.512230548343768E-011
 call CALCTMAT
 call CALCTMAT
 Born           0  2.473271089078236E-002
 Born           1  2.469136735217075E-002
 Born           2  4.136761149094126E-005
 Born           3  4.020695420915253E-008
 Born           4  2.512230548343768E-011
 call CALCTMAT
 call CALCTMAT
 Born           0  2.473271089078236E-002
 Born           1  2.469136735217075E-002
 Born           2  4.136761149094126E-005
 Born           3  4.020695420915253E-008
 Born           4  2.512230548343768E-011
 call CALCTMAT
 call CALCTMAT
 Born           0  2.473271089078236E-002
 Born           1  2.469136735217075E-002
 Born           2  4.136761149094126E-005
 Born           3  4.020695420915253E-008
 Born           4  2.512230548343768E-011
 call CALCTMAT
 call CALCTMAT
 Born           0  2.473271089078236E-002
 Born           1  2.469136735217075E-002
 Born           2  4.136761149094126E-005
 Born           3  4.020695420915253E-008
 Born           4  2.512230548343768E-011
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   843.887033045968     
 Born           1  2.469136735217075E-002
 Born           2  4.136761149094126E-005
 Born           3  4.020695420915253E-008
 Born           4  2.512230548343768E-011
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0  2.473271089078236E-002
 Born           1  2.469136735217075E-002
 Born           2  4.136761149094126E-005
 Born           3  4.020695420915253E-008
 Born           4  2.512230548343768E-011
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0  2.473271089078236E-002
 Born           1  2.469136735217075E-002
 Born           2  4.136761149094126E-005
 Born           3  4.020695420915253E-008
 Born           4  2.512230548343768E-011
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0  2.473271089078236E-002
 Born           1  2.469136735217075E-002
 Born           2  4.136761149094126E-005
 Born           3  4.020695420915253E-008
 Born           4  2.512230548343768E-011
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0  2.473271089078236E-002
 Born           1  2.469136735217075E-002
 Born           2  4.136761149094126E-005
 Born           3  4.020695420915253E-008
 Born           4  2.512230548343768E-011
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0  2.473271089078236E-002
 Born           1  2.469136735217075E-002
 Born           2  4.136761149094126E-005
 Born           3  4.020695420915253E-008
 Born           4  2.512230548343768E-011
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0  2.473271089078236E-002
 Born           1  2.469136735217075E-002
 Born           2  4.136761149094126E-005
 Born           3  4.020695420915253E-008
 Born           4  2.512230548343768E-011
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0  2.473271089078236E-002
 Born           1  2.469136735217075E-002
 Born           2  4.136761149094126E-005
 Born           3  4.020695420915253E-008
 Born           4  2.512230548343768E-011
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0  2.473271089078236E-002
 Born           1  2.469136735217075E-002
 Born           2  4.136761149094126E-005
 Born           3  4.020695420915253E-008
 Born           4  2.512230548343768E-011
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0  2.473271089078236E-002
 Born           1  2.469136735217075E-002
 Born           2  4.136761149094126E-005
 Born           3  4.020695420915253E-008
 Born           4  2.512230548343768E-011
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0  2.473271089078236E-002
 Born           1  2.469136735217075E-002
 Born           2  4.136761149094126E-005
 Born           3  4.020695420915253E-008
 Born           4  2.512230548343768E-011
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0  2.473271089078236E-002
 Born           1  2.469136735217075E-002
 Born           2  4.136761149094126E-005
 Born           3  4.020695420915253E-008
 Born           4  2.512230548343768E-011
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0  2.473271089078236E-002
 Born           1  2.469136735217075E-002
 Born           2  4.136761149094126E-005
 Born           3  4.020695420915253E-008
 Born           4  2.512230548343768E-011
 end RHOVAL
 [energyloop] Energy ie=          19
 call CALCTMAT
 Born           0   29.7683050898536     
 Born           1  2.536872765665682E-002
 Born           2  4.304475346934346E-005
 Born           3  4.217314763663487E-008
 Born           4  2.648332560279625E-011
 call CALCTMAT
 call CALCTMAT
 Born           0  2.541173851239215E-002
 Born           1  2.536872765665682E-002
 Born           2  4.304475346934346E-005
 Born           3  4.217314763663487E-008
 Born           4  2.648332560279625E-011
 call CALCTMAT
 call CALCTMAT
 Born           0  2.541173851239215E-002
 Born           1  2.536872765665682E-002
 Born           2  4.304475346934346E-005
 Born           3  4.217314763663487E-008
 Born           4  2.648332560279625E-011
 call CALCTMAT
 call CALCTMAT
 Born           0  2.541173851239215E-002
 Born           1  2.536872765665682E-002
 Born           2  4.304475346934346E-005
 Born           3  4.217314763663487E-008
 Born           4  2.648332560279625E-011
 call CALCTMAT
 call CALCTMAT
 Born           0  2.541173851239215E-002
 Born           1  2.536872765665682E-002
 Born           2  4.304475346934346E-005
 Born           3  4.217314763663487E-008
 Born           4  2.648332560279625E-011
 call CALCTMAT
 call CALCTMAT
 Born           0  2.541173851239215E-002
 Born           1  2.536872765665682E-002
 Born           2  4.304475346934346E-005
 Born           3  4.217314763663487E-008
 Born           4  2.648332560279625E-011
 call CALCTMAT
 call CALCTMAT
 Born           0  2.541173851239215E-002
 Born           1  2.536872765665682E-002
 Born           2  4.304475346934346E-005
 Born           3  4.217314763663487E-008
 Born           4  2.648332560279625E-011
 call CALCTMAT
 call CALCTMAT
 Born           0  2.541173851239215E-002
 Born           1  2.536872765665682E-002
 Born           2  4.304475346934346E-005
 Born           3  4.217314763663487E-008
 Born           4  2.648332560279625E-011
 call CALCTMAT
 call CALCTMAT
 Born           0  2.541173851239215E-002
 Born           1  2.536872765665682E-002
 Born           2  4.304475346934346E-005
 Born           3  4.217314763663487E-008
 Born           4  2.648332560279625E-011
 call CALCTMAT
 call CALCTMAT
 Born           0  2.541173851239215E-002
 Born           1  2.536872765665682E-002
 Born           2  4.304475346934346E-005
 Born           3  4.217314763663487E-008
 Born           4  2.648332560279625E-011
 call CALCTMAT
 call CALCTMAT
 Born           0  2.541173851239215E-002
 Born           1  2.536872765665682E-002
 Born           2  4.304475346934346E-005
 Born           3  4.217314763663487E-008
 Born           4  2.648332560279625E-011
 call CALCTMAT
 call CALCTMAT
 Born           0  2.541173851239215E-002
 Born           1  2.536872765665682E-002
 Born           2  4.304475346934346E-005
 Born           3  4.217314763663487E-008
 Born           4  2.648332560279625E-011
 call CALCTMAT
 call CALCTMAT
 Born           0  2.541173851239215E-002
 Born           1  2.536872765665682E-002
 Born           2  4.304475346934346E-005
 Born           3  4.217314763663487E-008
 Born           4  2.648332560279625E-011
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   818.287839282128     
 Born           1  2.536872765665682E-002
 Born           2  4.304475346934346E-005
 Born           3  4.217314763663487E-008
 Born           4  2.648332560279625E-011
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0  2.541173851239215E-002
 Born           1  2.536872765665682E-002
 Born           2  4.304475346934346E-005
 Born           3  4.217314763663487E-008
 Born           4  2.648332560279625E-011
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0  2.541173851239215E-002
 Born           1  2.536872765665682E-002
 Born           2  4.304475346934346E-005
 Born           3  4.217314763663487E-008
 Born           4  2.648332560279625E-011
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0  2.541173851239215E-002
 Born           1  2.536872765665682E-002
 Born           2  4.304475346934346E-005
 Born           3  4.217314763663487E-008
 Born           4  2.648332560279625E-011
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0  2.541173851239215E-002
 Born           1  2.536872765665682E-002
 Born           2  4.304475346934346E-005
 Born           3  4.217314763663487E-008
 Born           4  2.648332560279625E-011
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0  2.541173851239215E-002
 Born           1  2.536872765665682E-002
 Born           2  4.304475346934346E-005
 Born           3  4.217314763663487E-008
 Born           4  2.648332560279625E-011
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0  2.541173851239215E-002
 Born           1  2.536872765665682E-002
 Born           2  4.304475346934346E-005
 Born           3  4.217314763663487E-008
 Born           4  2.648332560279625E-011
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0  2.541173851239215E-002
 Born           1  2.536872765665682E-002
 Born           2  4.304475346934346E-005
 Born           3  4.217314763663487E-008
 Born           4  2.648332560279625E-011
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0  2.541173851239215E-002
 Born           1  2.536872765665682E-002
 Born           2  4.304475346934346E-005
 Born           3  4.217314763663487E-008
 Born           4  2.648332560279625E-011
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0  2.541173851239215E-002
 Born           1  2.536872765665682E-002
 Born           2  4.304475346934346E-005
 Born           3  4.217314763663487E-008
 Born           4  2.648332560279625E-011
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0  2.541173851239215E-002
 Born           1  2.536872765665682E-002
 Born           2  4.304475346934346E-005
 Born           3  4.217314763663487E-008
 Born           4  2.648332560279625E-011
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0  2.541173851239215E-002
 Born           1  2.536872765665682E-002
 Born           2  4.304475346934346E-005
 Born           3  4.217314763663487E-008
 Born           4  2.648332560279625E-011
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0  2.541173851239215E-002
 Born           1  2.536872765665682E-002
 Born           2  4.304475346934346E-005
 Born           3  4.217314763663487E-008
 Born           4  2.648332560279625E-011
 end RHOVAL
 [energyloop] Energy ie=          20
 call CALCTMAT
 Born           0   28.9915849751607     
 Born           1  2.616696386259944E-002
 Born           2  4.499570607541087E-005
 Born           3  4.445231557709596E-008
 Born           4  2.804096322879859E-011
 call CALCTMAT
 call CALCTMAT
 Born           0  2.621191339316095E-002
 Born           1  2.616696386259944E-002
 Born           2  4.499570607541087E-005
 Born           3  4.445231557709596E-008
 Born           4  2.804096322879859E-011
 call CALCTMAT
 call CALCTMAT
 Born           0  2.621191339316095E-002
 Born           1  2.616696386259944E-002
 Born           2  4.499570607541087E-005
 Born           3  4.445231557709596E-008
 Born           4  2.804096322879859E-011
 call CALCTMAT
 call CALCTMAT
 Born           0  2.621191339316095E-002
 Born           1  2.616696386259944E-002
 Born           2  4.499570607541087E-005
 Born           3  4.445231557709596E-008
 Born           4  2.804096322879859E-011
 call CALCTMAT
 call CALCTMAT
 Born           0  2.621191339316095E-002
 Born           1  2.616696386259944E-002
 Born           2  4.499570607541087E-005
 Born           3  4.445231557709596E-008
 Born           4  2.804096322879859E-011
 call CALCTMAT
 call CALCTMAT
 Born           0  2.621191339316095E-002
 Born           1  2.616696386259944E-002
 Born           2  4.499570607541087E-005
 Born           3  4.445231557709596E-008
 Born           4  2.804096322879859E-011
 call CALCTMAT
 call CALCTMAT
 Born           0  2.621191339316095E-002
 Born           1  2.616696386259944E-002
 Born           2  4.499570607541087E-005
 Born           3  4.445231557709596E-008
 Born           4  2.804096322879859E-011
 call CALCTMAT
 call CALCTMAT
 Born           0  2.621191339316095E-002
 Born           1  2.616696386259944E-002
 Born           2  4.499570607541087E-005
 Born           3  4.445231557709596E-008
 Born           4  2.804096322879859E-011
 call CALCTMAT
 call CALCTMAT
 Born           0  2.621191339316095E-002
 Born           1  2.616696386259944E-002
 Born           2  4.499570607541087E-005
 Born           3  4.445231557709596E-008
 Born           4  2.804096322879859E-011
 call CALCTMAT
 call CALCTMAT
 Born           0  2.621191339316095E-002
 Born           1  2.616696386259944E-002
 Born           2  4.499570607541087E-005
 Born           3  4.445231557709596E-008
 Born           4  2.804096322879859E-011
 call CALCTMAT
 call CALCTMAT
 Born           0  2.621191339316095E-002
 Born           1  2.616696386259944E-002
 Born           2  4.499570607541087E-005
 Born           3  4.445231557709596E-008
 Born           4  2.804096322879859E-011
 call CALCTMAT
 call CALCTMAT
 Born           0  2.621191339316095E-002
 Born           1  2.616696386259944E-002
 Born           2  4.499570607541087E-005
 Born           3  4.445231557709596E-008
 Born           4  2.804096322879859E-011
 call CALCTMAT
 call CALCTMAT
 Born           0  2.621191339316095E-002
 Born           1  2.616696386259944E-002
 Born           2  4.499570607541087E-005
 Born           3  4.445231557709596E-008
 Born           4  2.804096322879859E-011
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   794.055257200106     
 Born           1  2.616696386259944E-002
 Born           2  4.499570607541087E-005
 Born           3  4.445231557709596E-008
 Born           4  2.804096322879859E-011
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0  2.621191339316095E-002
 Born           1  2.616696386259944E-002
 Born           2  4.499570607541087E-005
 Born           3  4.445231557709596E-008
 Born           4  2.804096322879859E-011
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0  2.621191339316095E-002
 Born           1  2.616696386259944E-002
 Born           2  4.499570607541087E-005
 Born           3  4.445231557709596E-008
 Born           4  2.804096322879859E-011
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0  2.621191339316095E-002
 Born           1  2.616696386259944E-002
 Born           2  4.499570607541087E-005
 Born           3  4.445231557709596E-008
 Born           4  2.804096322879859E-011
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0  2.621191339316095E-002
 Born           1  2.616696386259944E-002
 Born           2  4.499570607541087E-005
 Born           3  4.445231557709596E-008
 Born           4  2.804096322879859E-011
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0  2.621191339316095E-002
 Born           1  2.616696386259944E-002
 Born           2  4.499570607541087E-005
 Born           3  4.445231557709596E-008
 Born           4  2.804096322879859E-011
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0  2.621191339316095E-002
 Born           1  2.616696386259944E-002
 Born           2  4.499570607541087E-005
 Born           3  4.445231557709596E-008
 Born           4  2.804096322879859E-011
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0  2.621191339316095E-002
 Born           1  2.616696386259944E-002
 Born           2  4.499570607541087E-005
 Born           3  4.445231557709596E-008
 Born           4  2.804096322879859E-011
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0  2.621191339316095E-002
 Born           1  2.616696386259944E-002
 Born           2  4.499570607541087E-005
 Born           3  4.445231557709596E-008
 Born           4  2.804096322879859E-011
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0  2.621191339316095E-002
 Born           1  2.616696386259944E-002
 Born           2  4.499570607541087E-005
 Born           3  4.445231557709596E-008
 Born           4  2.804096322879859E-011
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0  2.621191339316095E-002
 Born           1  2.616696386259944E-002
 Born           2  4.499570607541087E-005
 Born           3  4.445231557709596E-008
 Born           4  2.804096322879859E-011
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0  2.621191339316095E-002
 Born           1  2.616696386259944E-002
 Born           2  4.499570607541087E-005
 Born           3  4.445231557709596E-008
 Born           4  2.804096322879859E-011
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0  2.621191339316095E-002
 Born           1  2.616696386259944E-002
 Born           2  4.499570607541087E-005
 Born           3  4.445231557709596E-008
 Born           4  2.804096322879859E-011
 end RHOVAL
 [energyloop] Energy ie=          21
 call CALCTMAT
 Born           0   28.4330343006843     
 Born           1  2.707244864190395E-002
 Born           2  4.720582571454556E-005
 Born           3  4.703593353143370E-008
 Born           4  2.984256472039490E-011
 call CALCTMAT
 call CALCTMAT
 Born           0  2.711959302223867E-002
 Born           1  2.707244864190395E-002
 Born           2  4.720582571454556E-005
 Born           3  4.703593353143370E-008
 Born           4  2.984256472039490E-011
 call CALCTMAT
 call CALCTMAT
 Born           0  2.711959302223867E-002
 Born           1  2.707244864190395E-002
 Born           2  4.720582571454556E-005
 Born           3  4.703593353143370E-008
 Born           4  2.984256472039490E-011
 call CALCTMAT
 call CALCTMAT
 Born           0  2.711959302223867E-002
 Born           1  2.707244864190395E-002
 Born           2  4.720582571454556E-005
 Born           3  4.703593353143370E-008
 Born           4  2.984256472039490E-011
 call CALCTMAT
 call CALCTMAT
 Born           0  2.711959302223867E-002
 Born           1  2.707244864190395E-002
 Born           2  4.720582571454556E-005
 Born           3  4.703593353143370E-008
 Born           4  2.984256472039490E-011
 call CALCTMAT
 call CALCTMAT
 Born           0  2.711959302223867E-002
 Born           1  2.707244864190395E-002
 Born           2  4.720582571454556E-005
 Born           3  4.703593353143370E-008
 Born           4  2.984256472039490E-011
 call CALCTMAT
 call CALCTMAT
 Born           0  2.711959302223867E-002
 Born           1  2.707244864190395E-002
 Born           2  4.720582571454556E-005
 Born           3  4.703593353143370E-008
 Born           4  2.984256472039490E-011
 call CALCTMAT
 call CALCTMAT
 Born           0  2.711959302223867E-002
 Born           1  2.707244864190395E-002
 Born           2  4.720582571454556E-005
 Born           3  4.703593353143370E-008
 Born           4  2.984256472039490E-011
 call CALCTMAT
 call CALCTMAT
 Born           0  2.711959302223867E-002
 Born           1  2.707244864190395E-002
 Born           2  4.720582571454556E-005
 Born           3  4.703593353143370E-008
 Born           4  2.984256472039490E-011
 call CALCTMAT
 call CALCTMAT
 Born           0  2.711959302223867E-002
 Born           1  2.707244864190395E-002
 Born           2  4.720582571454556E-005
 Born           3  4.703593353143370E-008
 Born           4  2.984256472039490E-011
 call CALCTMAT
 call CALCTMAT
 Born           0  2.711959302223867E-002
 Born           1  2.707244864190395E-002
 Born           2  4.720582571454556E-005
 Born           3  4.703593353143370E-008
 Born           4  2.984256472039490E-011
 call CALCTMAT
 call CALCTMAT
 Born           0  2.711959302223867E-002
 Born           1  2.707244864190395E-002
 Born           2  4.720582571454556E-005
 Born           3  4.703593353143370E-008
 Born           4  2.984256472039490E-011
 call CALCTMAT
 call CALCTMAT
 Born           0  2.711959302223867E-002
 Born           1  2.707244864190395E-002
 Born           2  4.720582571454556E-005
 Born           3  4.703593353143370E-008
 Born           4  2.984256472039490E-011
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   770.737630868495     
 Born           1  2.707244864190395E-002
 Born           2  4.720582571454556E-005
 Born           3  4.703593353143370E-008
 Born           4  2.984256472039490E-011
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0  2.711959302223867E-002
 Born           1  2.707244864190395E-002
 Born           2  4.720582571454556E-005
 Born           3  4.703593353143370E-008
 Born           4  2.984256472039490E-011
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0  2.711959302223867E-002
 Born           1  2.707244864190395E-002
 Born           2  4.720582571454556E-005
 Born           3  4.703593353143370E-008
 Born           4  2.984256472039490E-011
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0  2.711959302223867E-002
 Born           1  2.707244864190395E-002
 Born           2  4.720582571454556E-005
 Born           3  4.703593353143370E-008
 Born           4  2.984256472039490E-011
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0  2.711959302223867E-002
 Born           1  2.707244864190395E-002
 Born           2  4.720582571454556E-005
 Born           3  4.703593353143370E-008
 Born           4  2.984256472039490E-011
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0  2.711959302223867E-002
 Born           1  2.707244864190395E-002
 Born           2  4.720582571454556E-005
 Born           3  4.703593353143370E-008
 Born           4  2.984256472039490E-011
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0  2.711959302223867E-002
 Born           1  2.707244864190395E-002
 Born           2  4.720582571454556E-005
 Born           3  4.703593353143370E-008
 Born           4  2.984256472039490E-011
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0  2.711959302223867E-002
 Born           1  2.707244864190395E-002
 Born           2  4.720582571454556E-005
 Born           3  4.703593353143370E-008
 Born           4  2.984256472039490E-011
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0  2.711959302223867E-002
 Born           1  2.707244864190395E-002
 Born           2  4.720582571454556E-005
 Born           3  4.703593353143370E-008
 Born           4  2.984256472039490E-011
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0  2.711959302223867E-002
 Born           1  2.707244864190395E-002
 Born           2  4.720582571454556E-005
 Born           3  4.703593353143370E-008
 Born           4  2.984256472039490E-011
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0  2.711959302223867E-002
 Born           1  2.707244864190395E-002
 Born           2  4.720582571454556E-005
 Born           3  4.703593353143370E-008
 Born           4  2.984256472039490E-011
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0  2.711959302223867E-002
 Born           1  2.707244864190395E-002
 Born           2  4.720582571454556E-005
 Born           3  4.703593353143370E-008
 Born           4  2.984256472039490E-011
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0  2.711959302223867E-002
 Born           1  2.707244864190395E-002
 Born           2  4.720582571454556E-005
 Born           3  4.703593353143370E-008
 Born           4  2.984256472039490E-011
 end RHOVAL
 [energyloop] Energy ie=          22
 call CALCTMAT
 Born           0   34.4387969800563     
 Born           1  2.804515045842371E-002
 Born           2  4.961146877653571E-005
 Born           3  4.986506812720156E-008
 Born           4  3.180995222966166E-011
 call CALCTMAT
 call CALCTMAT
 Born           0  2.809468170068800E-002
 Born           1  2.804515045842371E-002
 Born           2  4.961146877653571E-005
 Born           3  4.986506812720156E-008
 Born           4  3.180995222966166E-011
 call CALCTMAT
 call CALCTMAT
 Born           0  2.809468170068800E-002
 Born           1  2.804515045842371E-002
 Born           2  4.961146877653571E-005
 Born           3  4.986506812720156E-008
 Born           4  3.180995222966166E-011
 call CALCTMAT
 call CALCTMAT
 Born           0  2.809468170068800E-002
 Born           1  2.804515045842371E-002
 Born           2  4.961146877653571E-005
 Born           3  4.986506812720156E-008
 Born           4  3.180995222966166E-011
 call CALCTMAT
 call CALCTMAT
 Born           0  2.809468170068800E-002
 Born           1  2.804515045842371E-002
 Born           2  4.961146877653571E-005
 Born           3  4.986506812720156E-008
 Born           4  3.180995222966166E-011
 call CALCTMAT
 call CALCTMAT
 Born           0  2.809468170068800E-002
 Born           1  2.804515045842371E-002
 Born           2  4.961146877653571E-005
 Born           3  4.986506812720156E-008
 Born           4  3.180995222966166E-011
 call CALCTMAT
 call CALCTMAT
 Born           0  2.809468170068800E-002
 Born           1  2.804515045842371E-002
 Born           2  4.961146877653571E-005
 Born           3  4.986506812720156E-008
 Born           4  3.180995222966166E-011
 call CALCTMAT
 call CALCTMAT
 Born           0  2.809468170068800E-002
 Born           1  2.804515045842371E-002
 Born           2  4.961146877653571E-005
 Born           3  4.986506812720156E-008
 Born           4  3.180995222966166E-011
 call CALCTMAT
 call CALCTMAT
 Born           0  2.809468170068800E-002
 Born           1  2.804515045842371E-002
 Born           2  4.961146877653571E-005
 Born           3  4.986506812720156E-008
 Born           4  3.180995222966166E-011
 call CALCTMAT
 call CALCTMAT
 Born           0  2.809468170068800E-002
 Born           1  2.804515045842371E-002
 Born           2  4.961146877653571E-005
 Born           3  4.986506812720156E-008
 Born           4  3.180995222966166E-011
 call CALCTMAT
 call CALCTMAT
 Born           0  2.809468170068800E-002
 Born           1  2.804515045842371E-002
 Born           2  4.961146877653571E-005
 Born           3  4.986506812720156E-008
 Born           4  3.180995222966166E-011
 call CALCTMAT
 call CALCTMAT
 Born           0  2.809468170068800E-002
 Born           1  2.804515045842371E-002
 Born           2  4.961146877653571E-005
 Born           3  4.986506812720156E-008
 Born           4  3.180995222966166E-011
 call CALCTMAT
 call CALCTMAT
 Born           0  2.809468170068800E-002
 Born           1  2.804515045842371E-002
 Born           2  4.961146877653571E-005
 Born           3  4.986506812720156E-008
 Born           4  3.180995222966166E-011
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   747.411437744307     
 Born           1  2.804515045842371E-002
 Born           2  4.961146877653571E-005
 Born           3  4.986506812720156E-008
 Born           4  3.180995222966166E-011
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0  2.809468170068800E-002
 Born           1  2.804515045842371E-002
 Born           2  4.961146877653571E-005
 Born           3  4.986506812720156E-008
 Born           4  3.180995222966166E-011
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0  2.809468170068800E-002
 Born           1  2.804515045842371E-002
 Born           2  4.961146877653571E-005
 Born           3  4.986506812720156E-008
 Born           4  3.180995222966166E-011
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0  2.809468170068800E-002
 Born           1  2.804515045842371E-002
 Born           2  4.961146877653571E-005
 Born           3  4.986506812720156E-008
 Born           4  3.180995222966166E-011
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0  2.809468170068800E-002
 Born           1  2.804515045842371E-002
 Born           2  4.961146877653571E-005
 Born           3  4.986506812720156E-008
 Born           4  3.180995222966166E-011
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0  2.809468170068800E-002
 Born           1  2.804515045842371E-002
 Born           2  4.961146877653571E-005
 Born           3  4.986506812720156E-008
 Born           4  3.180995222966166E-011
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0  2.809468170068800E-002
 Born           1  2.804515045842371E-002
 Born           2  4.961146877653571E-005
 Born           3  4.986506812720156E-008
 Born           4  3.180995222966166E-011
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0  2.809468170068800E-002
 Born           1  2.804515045842371E-002
 Born           2  4.961146877653571E-005
 Born           3  4.986506812720156E-008
 Born           4  3.180995222966166E-011
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0  2.809468170068800E-002
 Born           1  2.804515045842371E-002
 Born           2  4.961146877653571E-005
 Born           3  4.986506812720156E-008
 Born           4  3.180995222966166E-011
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0  2.809468170068800E-002
 Born           1  2.804515045842371E-002
 Born           2  4.961146877653571E-005
 Born           3  4.986506812720156E-008
 Born           4  3.180995222966166E-011
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0  2.809468170068800E-002
 Born           1  2.804515045842371E-002
 Born           2  4.961146877653571E-005
 Born           3  4.986506812720156E-008
 Born           4  3.180995222966166E-011
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0  2.809468170068800E-002
 Born           1  2.804515045842371E-002
 Born           2  4.961146877653571E-005
 Born           3  4.986506812720156E-008
 Born           4  3.180995222966166E-011
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0  2.809468170068800E-002
 Born           1  2.804515045842371E-002
 Born           2  4.961146877653571E-005
 Born           3  4.986506812720156E-008
 Born           4  3.180995222966166E-011
 end RHOVAL
 [energyloop] Energy ie=          23
 call CALCTMAT
 Born           0   41.3899241375884     
 Born           1  2.900677979040216E-002
 Born           2  5.207424716760395E-005
 Born           3  5.280150899390836E-008
 Born           4  3.385865753416144E-011
 call CALCTMAT
 call CALCTMAT
 Born           0  2.905875118836999E-002
 Born           1  2.900677979040216E-002
 Born           2  5.207424716760395E-005
 Born           3  5.280150899390836E-008
 Born           4  3.385865753416144E-011
 call CALCTMAT
 call CALCTMAT
 Born           0  2.905875118836999E-002
 Born           1  2.900677979040216E-002
 Born           2  5.207424716760395E-005
 Born           3  5.280150899390836E-008
 Born           4  3.385865753416144E-011
 call CALCTMAT
 call CALCTMAT
 Born           0  2.905875118836999E-002
 Born           1  2.900677979040216E-002
 Born           2  5.207424716760395E-005
 Born           3  5.280150899390836E-008
 Born           4  3.385865753416144E-011
 call CALCTMAT
 call CALCTMAT
 Born           0  2.905875118836999E-002
 Born           1  2.900677979040216E-002
 Born           2  5.207424716760395E-005
 Born           3  5.280150899390836E-008
 Born           4  3.385865753416144E-011
 call CALCTMAT
 call CALCTMAT
 Born           0  2.905875118836999E-002
 Born           1  2.900677979040216E-002
 Born           2  5.207424716760395E-005
 Born           3  5.280150899390836E-008
 Born           4  3.385865753416144E-011
 call CALCTMAT
 call CALCTMAT
 Born           0  2.905875118836999E-002
 Born           1  2.900677979040216E-002
 Born           2  5.207424716760395E-005
 Born           3  5.280150899390836E-008
 Born           4  3.385865753416144E-011
 call CALCTMAT
 call CALCTMAT
 Born           0  2.905875118836999E-002
 Born           1  2.900677979040216E-002
 Born           2  5.207424716760395E-005
 Born           3  5.280150899390836E-008
 Born           4  3.385865753416144E-011
 call CALCTMAT
 call CALCTMAT
 Born           0  2.905875118836999E-002
 Born           1  2.900677979040216E-002
 Born           2  5.207424716760395E-005
 Born           3  5.280150899390836E-008
 Born           4  3.385865753416144E-011
 call CALCTMAT
 call CALCTMAT
 Born           0  2.905875118836999E-002
 Born           1  2.900677979040216E-002
 Born           2  5.207424716760395E-005
 Born           3  5.280150899390836E-008
 Born           4  3.385865753416144E-011
 call CALCTMAT
 call CALCTMAT
 Born           0  2.905875118836999E-002
 Born           1  2.900677979040216E-002
 Born           2  5.207424716760395E-005
 Born           3  5.280150899390836E-008
 Born           4  3.385865753416144E-011
 call CALCTMAT
 call CALCTMAT
 Born           0  2.905875118836999E-002
 Born           1  2.900677979040216E-002
 Born           2  5.207424716760395E-005
 Born           3  5.280150899390836E-008
 Born           4  3.385865753416144E-011
 call CALCTMAT
 call CALCTMAT
 Born           0  2.905875118836999E-002
 Born           1  2.900677979040216E-002
 Born           2  5.207424716760395E-005
 Born           3  5.280150899390836E-008
 Born           4  3.385865753416144E-011
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   722.636906837814     
 Born           1  2.900677979040216E-002
 Born           2  5.207424716760395E-005
 Born           3  5.280150899390836E-008
 Born           4  3.385865753416144E-011
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0  2.905875118836999E-002
 Born           1  2.900677979040216E-002
 Born           2  5.207424716760395E-005
 Born           3  5.280150899390836E-008
 Born           4  3.385865753416144E-011
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0  2.905875118836999E-002
 Born           1  2.900677979040216E-002
 Born           2  5.207424716760395E-005
 Born           3  5.280150899390836E-008
 Born           4  3.385865753416144E-011
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0  2.905875118836999E-002
 Born           1  2.900677979040216E-002
 Born           2  5.207424716760395E-005
 Born           3  5.280150899390836E-008
 Born           4  3.385865753416144E-011
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0  2.905875118836999E-002
 Born           1  2.900677979040216E-002
 Born           2  5.207424716760395E-005
 Born           3  5.280150899390836E-008
 Born           4  3.385865753416144E-011
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0  2.905875118836999E-002
 Born           1  2.900677979040216E-002
 Born           2  5.207424716760395E-005
 Born           3  5.280150899390836E-008
 Born           4  3.385865753416144E-011
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0  2.905875118836999E-002
 Born           1  2.900677979040216E-002
 Born           2  5.207424716760395E-005
 Born           3  5.280150899390836E-008
 Born           4  3.385865753416144E-011
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0  2.905875118836999E-002
 Born           1  2.900677979040216E-002
 Born           2  5.207424716760395E-005
 Born           3  5.280150899390836E-008
 Born           4  3.385865753416144E-011
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0  2.905875118836999E-002
 Born           1  2.900677979040216E-002
 Born           2  5.207424716760395E-005
 Born           3  5.280150899390836E-008
 Born           4  3.385865753416144E-011
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0  2.905875118836999E-002
 Born           1  2.900677979040216E-002
 Born           2  5.207424716760395E-005
 Born           3  5.280150899390836E-008
 Born           4  3.385865753416144E-011
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0  2.905875118836999E-002
 Born           1  2.900677979040216E-002
 Born           2  5.207424716760395E-005
 Born           3  5.280150899390836E-008
 Born           4  3.385865753416144E-011
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0  2.905875118836999E-002
 Born           1  2.900677979040216E-002
 Born           2  5.207424716760395E-005
 Born           3  5.280150899390836E-008
 Born           4  3.385865753416144E-011
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0  2.905875118836999E-002
 Born           1  2.900677979040216E-002
 Born           2  5.207424716760395E-005
 Born           3  5.280150899390836E-008
 Born           4  3.385865753416144E-011
 end RHOVAL
 [energyloop] Energy ie=          24
 call CALCTMAT
 Born           0   48.5177381408881     
 Born           1  2.983515825660020E-002
 Born           2  5.436439153102984E-005
 Born           3  5.560686946974044E-008
 Born           4  3.586197964171714E-011
 call CALCTMAT
 call CALCTMAT
 Born           0  2.988939345474680E-002
 Born           1  2.983515825660020E-002
 Born           2  5.436439153102984E-005
 Born           3  5.560686946974044E-008
 Born           4  3.586197964171714E-011
 call CALCTMAT
 call CALCTMAT
 Born           0  2.988939345474680E-002
 Born           1  2.983515825660020E-002
 Born           2  5.436439153102984E-005
 Born           3  5.560686946974044E-008
 Born           4  3.586197964171714E-011
 call CALCTMAT
 call CALCTMAT
 Born           0  2.988939345474680E-002
 Born           1  2.983515825660020E-002
 Born           2  5.436439153102984E-005
 Born           3  5.560686946974044E-008
 Born           4  3.586197964171714E-011
 call CALCTMAT
 call CALCTMAT
 Born           0  2.988939345474680E-002
 Born           1  2.983515825660020E-002
 Born           2  5.436439153102984E-005
 Born           3  5.560686946974044E-008
 Born           4  3.586197964171714E-011
 call CALCTMAT
 call CALCTMAT
 Born           0  2.988939345474680E-002
 Born           1  2.983515825660020E-002
 Born           2  5.436439153102984E-005
 Born           3  5.560686946974044E-008
 Born           4  3.586197964171714E-011
 call CALCTMAT
 call CALCTMAT
 Born           0  2.988939345474680E-002
 Born           1  2.983515825660020E-002
 Born           2  5.436439153102984E-005
 Born           3  5.560686946974044E-008
 Born           4  3.586197964171714E-011
 call CALCTMAT
 call CALCTMAT
 Born           0  2.988939345474680E-002
 Born           1  2.983515825660020E-002
 Born           2  5.436439153102984E-005
 Born           3  5.560686946974044E-008
 Born           4  3.586197964171714E-011
 call CALCTMAT
 call CALCTMAT
 Born           0  2.988939345474680E-002
 Born           1  2.983515825660020E-002
 Born           2  5.436439153102984E-005
 Born           3  5.560686946974044E-008
 Born           4  3.586197964171714E-011
 call CALCTMAT
 call CALCTMAT
 Born           0  2.988939345474680E-002
 Born           1  2.983515825660020E-002
 Born           2  5.436439153102984E-005
 Born           3  5.560686946974044E-008
 Born           4  3.586197964171714E-011
 call CALCTMAT
 call CALCTMAT
 Born           0  2.988939345474680E-002
 Born           1  2.983515825660020E-002
 Born           2  5.436439153102984E-005
 Born           3  5.560686946974044E-008
 Born           4  3.586197964171714E-011
 call CALCTMAT
 call CALCTMAT
 Born           0  2.988939345474680E-002
 Born           1  2.983515825660020E-002
 Born           2  5.436439153102984E-005
 Born           3  5.560686946974044E-008
 Born           4  3.586197964171714E-011
 call CALCTMAT
 call CALCTMAT
 Born           0  2.988939345474680E-002
 Born           1  2.983515825660020E-002
 Born           2  5.436439153102984E-005
 Born           3  5.560686946974044E-008
 Born           4  3.586197964171714E-011
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   694.617949480902     
 Born           1  2.983515825660020E-002
 Born           2  5.436439153102984E-005
 Born           3  5.560686946974044E-008
 Born           4  3.586197964171714E-011
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0  2.988939345474680E-002
 Born           1  2.983515825660020E-002
 Born           2  5.436439153102984E-005
 Born           3  5.560686946974044E-008
 Born           4  3.586197964171714E-011
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0  2.988939345474680E-002
 Born           1  2.983515825660020E-002
 Born           2  5.436439153102984E-005
 Born           3  5.560686946974044E-008
 Born           4  3.586197964171714E-011
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0  2.988939345474680E-002
 Born           1  2.983515825660020E-002
 Born           2  5.436439153102984E-005
 Born           3  5.560686946974044E-008
 Born           4  3.586197964171714E-011
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0  2.988939345474680E-002
 Born           1  2.983515825660020E-002
 Born           2  5.436439153102984E-005
 Born           3  5.560686946974044E-008
 Born           4  3.586197964171714E-011
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0  2.988939345474680E-002
 Born           1  2.983515825660020E-002
 Born           2  5.436439153102984E-005
 Born           3  5.560686946974044E-008
 Born           4  3.586197964171714E-011
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0  2.988939345474680E-002
 Born           1  2.983515825660020E-002
 Born           2  5.436439153102984E-005
 Born           3  5.560686946974044E-008
 Born           4  3.586197964171714E-011
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0  2.988939345474680E-002
 Born           1  2.983515825660020E-002
 Born           2  5.436439153102984E-005
 Born           3  5.560686946974044E-008
 Born           4  3.586197964171714E-011
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0  2.988939345474680E-002
 Born           1  2.983515825660020E-002
 Born           2  5.436439153102984E-005
 Born           3  5.560686946974044E-008
 Born           4  3.586197964171714E-011
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0  2.988939345474680E-002
 Born           1  2.983515825660020E-002
 Born           2  5.436439153102984E-005
 Born           3  5.560686946974044E-008
 Born           4  3.586197964171714E-011
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0  2.988939345474680E-002
 Born           1  2.983515825660020E-002
 Born           2  5.436439153102984E-005
 Born           3  5.560686946974044E-008
 Born           4  3.586197964171714E-011
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0  2.988939345474680E-002
 Born           1  2.983515825660020E-002
 Born           2  5.436439153102984E-005
 Born           3  5.560686946974044E-008
 Born           4  3.586197964171714E-011
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0  2.988939345474680E-002
 Born           1  2.983515825660020E-002
 Born           2  5.436439153102984E-005
 Born           3  5.560686946974044E-008
 Born           4  3.586197964171714E-011
 end RHOVAL
 [energyloop] Energy ie=          25
 call CALCTMAT
 Born           0   54.6499958365321     
 Born           1  3.037853538954717E-002
 Born           2  5.618004870213095E-005
 Born           3  5.795808848358905E-008
 Born           4  3.755613129849508E-011
 call CALCTMAT
 call CALCTMAT
 Born           0  3.043455702245075E-002
 Born           1  3.037853538954717E-002
 Born           2  5.618004870213095E-005
 Born           3  5.795808848358905E-008
 Born           4  3.755613129849508E-011
 call CALCTMAT
 call CALCTMAT
 Born           0  3.043455702245075E-002
 Born           1  3.037853538954717E-002
 Born           2  5.618004870213095E-005
 Born           3  5.795808848358905E-008
 Born           4  3.755613129849508E-011
 call CALCTMAT
 call CALCTMAT
 Born           0  3.043455702245075E-002
 Born           1  3.037853538954717E-002
 Born           2  5.618004870213095E-005
 Born           3  5.795808848358905E-008
 Born           4  3.755613129849508E-011
 call CALCTMAT
 call CALCTMAT
 Born           0  3.043455702245075E-002
 Born           1  3.037853538954717E-002
 Born           2  5.618004870213095E-005
 Born           3  5.795808848358905E-008
 Born           4  3.755613129849508E-011
 call CALCTMAT
 call CALCTMAT
 Born           0  3.043455702245075E-002
 Born           1  3.037853538954717E-002
 Born           2  5.618004870213095E-005
 Born           3  5.795808848358905E-008
 Born           4  3.755613129849508E-011
 call CALCTMAT
 call CALCTMAT
 Born           0  3.043455702245075E-002
 Born           1  3.037853538954717E-002
 Born           2  5.618004870213095E-005
 Born           3  5.795808848358905E-008
 Born           4  3.755613129849508E-011
 call CALCTMAT
 call CALCTMAT
 Born           0  3.043455702245075E-002
 Born           1  3.037853538954717E-002
 Born           2  5.618004870213095E-005
 Born           3  5.795808848358905E-008
 Born           4  3.755613129849508E-011
 call CALCTMAT
 call CALCTMAT
 Born           0  3.043455702245075E-002
 Born           1  3.037853538954717E-002
 Born           2  5.618004870213095E-005
 Born           3  5.795808848358905E-008
 Born           4  3.755613129849508E-011
 call CALCTMAT
 call CALCTMAT
 Born           0  3.043455702245075E-002
 Born           1  3.037853538954717E-002
 Born           2  5.618004870213095E-005
 Born           3  5.795808848358905E-008
 Born           4  3.755613129849508E-011
 call CALCTMAT
 call CALCTMAT
 Born           0  3.043455702245075E-002
 Born           1  3.037853538954717E-002
 Born           2  5.618004870213095E-005
 Born           3  5.795808848358905E-008
 Born           4  3.755613129849508E-011
 call CALCTMAT
 call CALCTMAT
 Born           0  3.043455702245075E-002
 Born           1  3.037853538954717E-002
 Born           2  5.618004870213095E-005
 Born           3  5.795808848358905E-008
 Born           4  3.755613129849508E-011
 call CALCTMAT
 call CALCTMAT
 Born           0  3.043455702245075E-002
 Born           1  3.037853538954717E-002
 Born           2  5.618004870213095E-005
 Born           3  5.795808848358905E-008
 Born           4  3.755613129849508E-011
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   661.736303725330     
 Born           1  3.037853538954717E-002
 Born           2  5.618004870213095E-005
 Born           3  5.795808848358905E-008
 Born           4  3.755613129849508E-011
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0  3.043455702245075E-002
 Born           1  3.037853538954717E-002
 Born           2  5.618004870213095E-005
 Born           3  5.795808848358905E-008
 Born           4  3.755613129849508E-011
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0  3.043455702245075E-002
 Born           1  3.037853538954717E-002
 Born           2  5.618004870213095E-005
 Born           3  5.795808848358905E-008
 Born           4  3.755613129849508E-011
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0  3.043455702245075E-002
 Born           1  3.037853538954717E-002
 Born           2  5.618004870213095E-005
 Born           3  5.795808848358905E-008
 Born           4  3.755613129849508E-011
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0  3.043455702245075E-002
 Born           1  3.037853538954717E-002
 Born           2  5.618004870213095E-005
 Born           3  5.795808848358905E-008
 Born           4  3.755613129849508E-011
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0  3.043455702245075E-002
 Born           1  3.037853538954717E-002
 Born           2  5.618004870213095E-005
 Born           3  5.795808848358905E-008
 Born           4  3.755613129849508E-011
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0  3.043455702245075E-002
 Born           1  3.037853538954717E-002
 Born           2  5.618004870213095E-005
 Born           3  5.795808848358905E-008
 Born           4  3.755613129849508E-011
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0  3.043455702245075E-002
 Born           1  3.037853538954717E-002
 Born           2  5.618004870213095E-005
 Born           3  5.795808848358905E-008
 Born           4  3.755613129849508E-011
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0  3.043455702245075E-002
 Born           1  3.037853538954717E-002
 Born           2  5.618004870213095E-005
 Born           3  5.795808848358905E-008
 Born           4  3.755613129849508E-011
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0  3.043455702245075E-002
 Born           1  3.037853538954717E-002
 Born           2  5.618004870213095E-005
 Born           3  5.795808848358905E-008
 Born           4  3.755613129849508E-011
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0  3.043455702245075E-002
 Born           1  3.037853538954717E-002
 Born           2  5.618004870213095E-005
 Born           3  5.795808848358905E-008
 Born           4  3.755613129849508E-011
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0  3.043455702245075E-002
 Born           1  3.037853538954717E-002
 Born           2  5.618004870213095E-005
 Born           3  5.795808848358905E-008
 Born           4  3.755613129849508E-011
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0  3.043455702245075E-002
 Born           1  3.037853538954717E-002
 Born           2  5.618004870213095E-005
 Born           3  5.795808848358905E-008
 Born           4  3.755613129849508E-011
 end RHOVAL
 [energyloop] Energy ie=          26
 call CALCTMAT
 Born           0   58.3964595271469     
 Born           1  3.050127560554604E-002
 Born           2  5.722856516389127E-005
 Born           3  5.952890017598315E-008
 Born           4  3.876467279546841E-011
 call CALCTMAT
 call CALCTMAT
 Born           0  3.055831530595917E-002
 Born           1  3.050127560554604E-002
 Born           2  5.722856516389127E-005
 Born           3  5.952890017598315E-008
 Born           4  3.876467279546841E-011
 call CALCTMAT
 call CALCTMAT
 Born           0  3.055831530595917E-002
 Born           1  3.050127560554604E-002
 Born           2  5.722856516389127E-005
 Born           3  5.952890017598315E-008
 Born           4  3.876467279546841E-011
 call CALCTMAT
 call CALCTMAT
 Born           0  3.055831530595917E-002
 Born           1  3.050127560554604E-002
 Born           2  5.722856516389127E-005
 Born           3  5.952890017598315E-008
 Born           4  3.876467279546841E-011
 call CALCTMAT
 call CALCTMAT
 Born           0  3.055831530595917E-002
 Born           1  3.050127560554604E-002
 Born           2  5.722856516389127E-005
 Born           3  5.952890017598315E-008
 Born           4  3.876467279546841E-011
 call CALCTMAT
 call CALCTMAT
 Born           0  3.055831530595917E-002
 Born           1  3.050127560554604E-002
 Born           2  5.722856516389127E-005
 Born           3  5.952890017598315E-008
 Born           4  3.876467279546841E-011
 call CALCTMAT
 call CALCTMAT
 Born           0  3.055831530595917E-002
 Born           1  3.050127560554604E-002
 Born           2  5.722856516389127E-005
 Born           3  5.952890017598315E-008
 Born           4  3.876467279546841E-011
 call CALCTMAT
 call CALCTMAT
 Born           0  3.055831530595917E-002
 Born           1  3.050127560554604E-002
 Born           2  5.722856516389127E-005
 Born           3  5.952890017598315E-008
 Born           4  3.876467279546841E-011
 call CALCTMAT
 call CALCTMAT
 Born           0  3.055831530595917E-002
 Born           1  3.050127560554604E-002
 Born           2  5.722856516389127E-005
 Born           3  5.952890017598315E-008
 Born           4  3.876467279546841E-011
 call CALCTMAT
 call CALCTMAT
 Born           0  3.055831530595917E-002
 Born           1  3.050127560554604E-002
 Born           2  5.722856516389127E-005
 Born           3  5.952890017598315E-008
 Born           4  3.876467279546841E-011
 call CALCTMAT
 call CALCTMAT
 Born           0  3.055831530595917E-002
 Born           1  3.050127560554604E-002
 Born           2  5.722856516389127E-005
 Born           3  5.952890017598315E-008
 Born           4  3.876467279546841E-011
 call CALCTMAT
 call CALCTMAT
 Born           0  3.055831530595917E-002
 Born           1  3.050127560554604E-002
 Born           2  5.722856516389127E-005
 Born           3  5.952890017598315E-008
 Born           4  3.876467279546841E-011
 call CALCTMAT
 call CALCTMAT
 Born           0  3.055831530595917E-002
 Born           1  3.050127560554604E-002
 Born           2  5.722856516389127E-005
 Born           3  5.952890017598315E-008
 Born           4  3.876467279546841E-011
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   623.444877823548     
 Born           1  3.050127560554604E-002
 Born           2  5.722856516389127E-005
 Born           3  5.952890017598315E-008
 Born           4  3.876467279546841E-011
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0  3.055831530595917E-002
 Born           1  3.050127560554604E-002
 Born           2  5.722856516389127E-005
 Born           3  5.952890017598315E-008
 Born           4  3.876467279546841E-011
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0  3.055831530595917E-002
 Born           1  3.050127560554604E-002
 Born           2  5.722856516389127E-005
 Born           3  5.952890017598315E-008
 Born           4  3.876467279546841E-011
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0  3.055831530595917E-002
 Born           1  3.050127560554604E-002
 Born           2  5.722856516389127E-005
 Born           3  5.952890017598315E-008
 Born           4  3.876467279546841E-011
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0  3.055831530595917E-002
 Born           1  3.050127560554604E-002
 Born           2  5.722856516389127E-005
 Born           3  5.952890017598315E-008
 Born           4  3.876467279546841E-011
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0  3.055831530595917E-002
 Born           1  3.050127560554604E-002
 Born           2  5.722856516389127E-005
 Born           3  5.952890017598315E-008
 Born           4  3.876467279546841E-011
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0  3.055831530595917E-002
 Born           1  3.050127560554604E-002
 Born           2  5.722856516389127E-005
 Born           3  5.952890017598315E-008
 Born           4  3.876467279546841E-011
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0  3.055831530595917E-002
 Born           1  3.050127560554604E-002
 Born           2  5.722856516389127E-005
 Born           3  5.952890017598315E-008
 Born           4  3.876467279546841E-011
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0  3.055831530595917E-002
 Born           1  3.050127560554604E-002
 Born           2  5.722856516389127E-005
 Born           3  5.952890017598315E-008
 Born           4  3.876467279546841E-011
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0  3.055831530595917E-002
 Born           1  3.050127560554604E-002
 Born           2  5.722856516389127E-005
 Born           3  5.952890017598315E-008
 Born           4  3.876467279546841E-011
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0  3.055831530595917E-002
 Born           1  3.050127560554604E-002
 Born           2  5.722856516389127E-005
 Born           3  5.952890017598315E-008
 Born           4  3.876467279546841E-011
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0  3.055831530595917E-002
 Born           1  3.050127560554604E-002
 Born           2  5.722856516389127E-005
 Born           3  5.952890017598315E-008
 Born           4  3.876467279546841E-011
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0  3.055831530595917E-002
 Born           1  3.050127560554604E-002
 Born           2  5.722856516389127E-005
 Born           3  5.952890017598315E-008
 Born           4  3.876467279546841E-011
 end RHOVAL
 [energyloop] Energy ie=          27
 call CALCTMAT
 Born           0   58.6365690380879     
 Born           1  3.014843809510915E-002
 Born           2  5.735297869947009E-005
 Born           3  6.012417344403452E-008
 Born           4  3.933865100277427E-011
 call CALCTMAT
 call CALCTMAT
 Born           0  3.020557268300526E-002
 Born           1  3.014843809510915E-002
 Born           2  5.735297869947009E-005
 Born           3  6.012417344403452E-008
 Born           4  3.933865100277427E-011
 call CALCTMAT
 call CALCTMAT
 Born           0  3.020557268300526E-002
 Born           1  3.014843809510915E-002
 Born           2  5.735297869947009E-005
 Born           3  6.012417344403452E-008
 Born           4  3.933865100277427E-011
 call CALCTMAT
 call CALCTMAT
 Born           0  3.020557268300526E-002
 Born           1  3.014843809510915E-002
 Born           2  5.735297869947009E-005
 Born           3  6.012417344403452E-008
 Born           4  3.933865100277427E-011
 call CALCTMAT
 call CALCTMAT
 Born           0  3.020557268300526E-002
 Born           1  3.014843809510915E-002
 Born           2  5.735297869947009E-005
 Born           3  6.012417344403452E-008
 Born           4  3.933865100277427E-011
 call CALCTMAT
 call CALCTMAT
 Born           0  3.020557268300526E-002
 Born           1  3.014843809510915E-002
 Born           2  5.735297869947009E-005
 Born           3  6.012417344403452E-008
 Born           4  3.933865100277427E-011
 call CALCTMAT
 call CALCTMAT
 Born           0  3.020557268300526E-002
 Born           1  3.014843809510915E-002
 Born           2  5.735297869947009E-005
 Born           3  6.012417344403452E-008
 Born           4  3.933865100277427E-011
 call CALCTMAT
 call CALCTMAT
 Born           0  3.020557268300526E-002
 Born           1  3.014843809510915E-002
 Born           2  5.735297869947009E-005
 Born           3  6.012417344403452E-008
 Born           4  3.933865100277427E-011
 call CALCTMAT
 call CALCTMAT
 Born           0  3.020557268300526E-002
 Born           1  3.014843809510915E-002
 Born           2  5.735297869947009E-005
 Born           3  6.012417344403452E-008
 Born           4  3.933865100277427E-011
 call CALCTMAT
 call CALCTMAT
 Born           0  3.020557268300526E-002
 Born           1  3.014843809510915E-002
 Born           2  5.735297869947009E-005
 Born           3  6.012417344403452E-008
 Born           4  3.933865100277427E-011
 call CALCTMAT
 call CALCTMAT
 Born           0  3.020557268300526E-002
 Born           1  3.014843809510915E-002
 Born           2  5.735297869947009E-005
 Born           3  6.012417344403452E-008
 Born           4  3.933865100277427E-011
 call CALCTMAT
 call CALCTMAT
 Born           0  3.020557268300526E-002
 Born           1  3.014843809510915E-002
 Born           2  5.735297869947009E-005
 Born           3  6.012417344403452E-008
 Born           4  3.933865100277427E-011
 call CALCTMAT
 call CALCTMAT
 Born           0  3.020557268300526E-002
 Born           1  3.014843809510915E-002
 Born           2  5.735297869947009E-005
 Born           3  6.012417344403452E-008
 Born           4  3.933865100277427E-011
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   581.042068135350     
 Born           1  3.014843809510915E-002
 Born           2  5.735297869947009E-005
 Born           3  6.012417344403452E-008
 Born           4  3.933865100277427E-011
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0  3.020557268300526E-002
 Born           1  3.014843809510915E-002
 Born           2  5.735297869947009E-005
 Born           3  6.012417344403452E-008
 Born           4  3.933865100277427E-011
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0  3.020557268300526E-002
 Born           1  3.014843809510915E-002
 Born           2  5.735297869947009E-005
 Born           3  6.012417344403452E-008
 Born           4  3.933865100277427E-011
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0  3.020557268300526E-002
 Born           1  3.014843809510915E-002
 Born           2  5.735297869947009E-005
 Born           3  6.012417344403452E-008
 Born           4  3.933865100277427E-011
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0  3.020557268300526E-002
 Born           1  3.014843809510915E-002
 Born           2  5.735297869947009E-005
 Born           3  6.012417344403452E-008
 Born           4  3.933865100277427E-011
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0  3.020557268300526E-002
 Born           1  3.014843809510915E-002
 Born           2  5.735297869947009E-005
 Born           3  6.012417344403452E-008
 Born           4  3.933865100277427E-011
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0  3.020557268300526E-002
 Born           1  3.014843809510915E-002
 Born           2  5.735297869947009E-005
 Born           3  6.012417344403452E-008
 Born           4  3.933865100277427E-011
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0  3.020557268300526E-002
 Born           1  3.014843809510915E-002
 Born           2  5.735297869947009E-005
 Born           3  6.012417344403452E-008
 Born           4  3.933865100277427E-011
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0  3.020557268300526E-002
 Born           1  3.014843809510915E-002
 Born           2  5.735297869947009E-005
 Born           3  6.012417344403452E-008
 Born           4  3.933865100277427E-011
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0  3.020557268300526E-002
 Born           1  3.014843809510915E-002
 Born           2  5.735297869947009E-005
 Born           3  6.012417344403452E-008
 Born           4  3.933865100277427E-011
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0  3.020557268300526E-002
 Born           1  3.014843809510915E-002
 Born           2  5.735297869947009E-005
 Born           3  6.012417344403452E-008
 Born           4  3.933865100277427E-011
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0  3.020557268300526E-002
 Born           1  3.014843809510915E-002
 Born           2  5.735297869947009E-005
 Born           3  6.012417344403452E-008
 Born           4  3.933865100277427E-011
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0  3.020557268300526E-002
 Born           1  3.014843809510915E-002
 Born           2  5.735297869947009E-005
 Born           3  6.012417344403452E-008
 Born           4  3.933865100277427E-011
 end RHOVAL
 [energyloop] Energy ie=          28
 call CALCTMAT
 Born           0   55.0675155689021     
 Born           1  2.938505878222279E-002
 Born           2  5.662183839575103E-005
 Born           3  5.978261517786488E-008
 Born           4  3.927798695904119E-011
 call CALCTMAT
 call CALCTMAT
 Born           0  2.944143563231039E-002
 Born           1  2.938505878222279E-002
 Born           2  5.662183839575103E-005
 Born           3  5.978261517786488E-008
 Born           4  3.927798695904119E-011
 call CALCTMAT
 call CALCTMAT
 Born           0  2.944143563231039E-002
 Born           1  2.938505878222279E-002
 Born           2  5.662183839575103E-005
 Born           3  5.978261517786488E-008
 Born           4  3.927798695904119E-011
 call CALCTMAT
 call CALCTMAT
 Born           0  2.944143563231039E-002
 Born           1  2.938505878222279E-002
 Born           2  5.662183839575103E-005
 Born           3  5.978261517786488E-008
 Born           4  3.927798695904119E-011
 call CALCTMAT
 call CALCTMAT
 Born           0  2.944143563231039E-002
 Born           1  2.938505878222279E-002
 Born           2  5.662183839575103E-005
 Born           3  5.978261517786488E-008
 Born           4  3.927798695904119E-011
 call CALCTMAT
 call CALCTMAT
 Born           0  2.944143563231039E-002
 Born           1  2.938505878222279E-002
 Born           2  5.662183839575103E-005
 Born           3  5.978261517786488E-008
 Born           4  3.927798695904119E-011
 call CALCTMAT
 call CALCTMAT
 Born           0  2.944143563231039E-002
 Born           1  2.938505878222279E-002
 Born           2  5.662183839575103E-005
 Born           3  5.978261517786488E-008
 Born           4  3.927798695904119E-011
 call CALCTMAT
 call CALCTMAT
 Born           0  2.944143563231039E-002
 Born           1  2.938505878222279E-002
 Born           2  5.662183839575103E-005
 Born           3  5.978261517786488E-008
 Born           4  3.927798695904119E-011
 call CALCTMAT
 call CALCTMAT
 Born           0  2.944143563231039E-002
 Born           1  2.938505878222279E-002
 Born           2  5.662183839575103E-005
 Born           3  5.978261517786488E-008
 Born           4  3.927798695904119E-011
 call CALCTMAT
 call CALCTMAT
 Born           0  2.944143563231039E-002
 Born           1  2.938505878222279E-002
 Born           2  5.662183839575103E-005
 Born           3  5.978261517786488E-008
 Born           4  3.927798695904119E-011
 call CALCTMAT
 call CALCTMAT
 Born           0  2.944143563231039E-002
 Born           1  2.938505878222279E-002
 Born           2  5.662183839575103E-005
 Born           3  5.978261517786488E-008
 Born           4  3.927798695904119E-011
 call CALCTMAT
 call CALCTMAT
 Born           0  2.944143563231039E-002
 Born           1  2.938505878222279E-002
 Born           2  5.662183839575103E-005
 Born           3  5.978261517786488E-008
 Born           4  3.927798695904119E-011
 call CALCTMAT
 call CALCTMAT
 Born           0  2.944143563231039E-002
 Born           1  2.938505878222279E-002
 Born           2  5.662183839575103E-005
 Born           3  5.978261517786488E-008
 Born           4  3.927798695904119E-011
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   537.587111289866     
 Born           1  2.938505878222279E-002
 Born           2  5.662183839575103E-005
 Born           3  5.978261517786488E-008
 Born           4  3.927798695904119E-011
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0  2.944143563231039E-002
 Born           1  2.938505878222279E-002
 Born           2  5.662183839575103E-005
 Born           3  5.978261517786488E-008
 Born           4  3.927798695904119E-011
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0  2.944143563231039E-002
 Born           1  2.938505878222279E-002
 Born           2  5.662183839575103E-005
 Born           3  5.978261517786488E-008
 Born           4  3.927798695904119E-011
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0  2.944143563231039E-002
 Born           1  2.938505878222279E-002
 Born           2  5.662183839575103E-005
 Born           3  5.978261517786488E-008
 Born           4  3.927798695904119E-011
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0  2.944143563231039E-002
 Born           1  2.938505878222279E-002
 Born           2  5.662183839575103E-005
 Born           3  5.978261517786488E-008
 Born           4  3.927798695904119E-011
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0  2.944143563231039E-002
 Born           1  2.938505878222279E-002
 Born           2  5.662183839575103E-005
 Born           3  5.978261517786488E-008
 Born           4  3.927798695904119E-011
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0  2.944143563231039E-002
 Born           1  2.938505878222279E-002
 Born           2  5.662183839575103E-005
 Born           3  5.978261517786488E-008
 Born           4  3.927798695904119E-011
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0  2.944143563231039E-002
 Born           1  2.938505878222279E-002
 Born           2  5.662183839575103E-005
 Born           3  5.978261517786488E-008
 Born           4  3.927798695904119E-011
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0  2.944143563231039E-002
 Born           1  2.938505878222279E-002
 Born           2  5.662183839575103E-005
 Born           3  5.978261517786488E-008
 Born           4  3.927798695904119E-011
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0  2.944143563231039E-002
 Born           1  2.938505878222279E-002
 Born           2  5.662183839575103E-005
 Born           3  5.978261517786488E-008
 Born           4  3.927798695904119E-011
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0  2.944143563231039E-002
 Born           1  2.938505878222279E-002
 Born           2  5.662183839575103E-005
 Born           3  5.978261517786488E-008
 Born           4  3.927798695904119E-011
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0  2.944143563231039E-002
 Born           1  2.938505878222279E-002
 Born           2  5.662183839575103E-005
 Born           3  5.978261517786488E-008
 Born           4  3.927798695904119E-011
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0  2.944143563231039E-002
 Born           1  2.938505878222279E-002
 Born           2  5.662183839575103E-005
 Born           3  5.978261517786488E-008
 Born           4  3.927798695904119E-011
 end RHOVAL
 [energyloop] Energy ie=          29
 call CALCTMAT
 Born           0   48.3450769069708     
 Born           1  2.837397264435167E-002
 Born           2  5.530474461003980E-005
 Born           3  5.876191279799924E-008
 Born           4  3.874063491578931E-011
 call CALCTMAT
 call CALCTMAT
 Born           0  2.842901003219037E-002
 Born           1  2.837397264435167E-002
 Born           2  5.530474461003980E-005
 Born           3  5.876191279799924E-008
 Born           4  3.874063491578931E-011
 call CALCTMAT
 call CALCTMAT
 Born           0  2.842901003219037E-002
 Born           1  2.837397264435167E-002
 Born           2  5.530474461003980E-005
 Born           3  5.876191279799924E-008
 Born           4  3.874063491578931E-011
 call CALCTMAT
 call CALCTMAT
 Born           0  2.842901003219037E-002
 Born           1  2.837397264435167E-002
 Born           2  5.530474461003980E-005
 Born           3  5.876191279799924E-008
 Born           4  3.874063491578931E-011
 call CALCTMAT
 call CALCTMAT
 Born           0  2.842901003219037E-002
 Born           1  2.837397264435167E-002
 Born           2  5.530474461003980E-005
 Born           3  5.876191279799924E-008
 Born           4  3.874063491578931E-011
 call CALCTMAT
 call CALCTMAT
 Born           0  2.842901003219037E-002
 Born           1  2.837397264435167E-002
 Born           2  5.530474461003980E-005
 Born           3  5.876191279799924E-008
 Born           4  3.874063491578931E-011
 call CALCTMAT
 call CALCTMAT
 Born           0  2.842901003219037E-002
 Born           1  2.837397264435167E-002
 Born           2  5.530474461003980E-005
 Born           3  5.876191279799924E-008
 Born           4  3.874063491578931E-011
 call CALCTMAT
 call CALCTMAT
 Born           0  2.842901003219037E-002
 Born           1  2.837397264435167E-002
 Born           2  5.530474461003980E-005
 Born           3  5.876191279799924E-008
 Born           4  3.874063491578931E-011
 call CALCTMAT
 call CALCTMAT
 Born           0  2.842901003219037E-002
 Born           1  2.837397264435167E-002
 Born           2  5.530474461003980E-005
 Born           3  5.876191279799924E-008
 Born           4  3.874063491578931E-011
 call CALCTMAT
 call CALCTMAT
 Born           0  2.842901003219037E-002
 Born           1  2.837397264435167E-002
 Born           2  5.530474461003980E-005
 Born           3  5.876191279799924E-008
 Born           4  3.874063491578931E-011
 call CALCTMAT
 call CALCTMAT
 Born           0  2.842901003219037E-002
 Born           1  2.837397264435167E-002
 Born           2  5.530474461003980E-005
 Born           3  5.876191279799924E-008
 Born           4  3.874063491578931E-011
 call CALCTMAT
 call CALCTMAT
 Born           0  2.842901003219037E-002
 Born           1  2.837397264435167E-002
 Born           2  5.530474461003980E-005
 Born           3  5.876191279799924E-008
 Born           4  3.874063491578931E-011
 call CALCTMAT
 call CALCTMAT
 Born           0  2.842901003219037E-002
 Born           1  2.837397264435167E-002
 Born           2  5.530474461003980E-005
 Born           3  5.876191279799924E-008
 Born           4  3.874063491578931E-011
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   496.811685396006     
 Born           1  2.837397264435167E-002
 Born           2  5.530474461003980E-005
 Born           3  5.876191279799924E-008
 Born           4  3.874063491578931E-011
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0  2.842901003219037E-002
 Born           1  2.837397264435167E-002
 Born           2  5.530474461003980E-005
 Born           3  5.876191279799924E-008
 Born           4  3.874063491578931E-011
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0  2.842901003219037E-002
 Born           1  2.837397264435167E-002
 Born           2  5.530474461003980E-005
 Born           3  5.876191279799924E-008
 Born           4  3.874063491578931E-011
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0  2.842901003219037E-002
 Born           1  2.837397264435167E-002
 Born           2  5.530474461003980E-005
 Born           3  5.876191279799924E-008
 Born           4  3.874063491578931E-011
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0  2.842901003219037E-002
 Born           1  2.837397264435167E-002
 Born           2  5.530474461003980E-005
 Born           3  5.876191279799924E-008
 Born           4  3.874063491578931E-011
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0  2.842901003219037E-002
 Born           1  2.837397264435167E-002
 Born           2  5.530474461003980E-005
 Born           3  5.876191279799924E-008
 Born           4  3.874063491578931E-011
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0  2.842901003219037E-002
 Born           1  2.837397264435167E-002
 Born           2  5.530474461003980E-005
 Born           3  5.876191279799924E-008
 Born           4  3.874063491578931E-011
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0  2.842901003219037E-002
 Born           1  2.837397264435167E-002
 Born           2  5.530474461003980E-005
 Born           3  5.876191279799924E-008
 Born           4  3.874063491578931E-011
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0  2.842901003219037E-002
 Born           1  2.837397264435167E-002
 Born           2  5.530474461003980E-005
 Born           3  5.876191279799924E-008
 Born           4  3.874063491578931E-011
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0  2.842901003219037E-002
 Born           1  2.837397264435167E-002
 Born           2  5.530474461003980E-005
 Born           3  5.876191279799924E-008
 Born           4  3.874063491578931E-011
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0  2.842901003219037E-002
 Born           1  2.837397264435167E-002
 Born           2  5.530474461003980E-005
 Born           3  5.876191279799924E-008
 Born           4  3.874063491578931E-011
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0  2.842901003219037E-002
 Born           1  2.837397264435167E-002
 Born           2  5.530474461003980E-005
 Born           3  5.876191279799924E-008
 Born           4  3.874063491578931E-011
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0  2.842901003219037E-002
 Born           1  2.837397264435167E-002
 Born           2  5.530474461003980E-005
 Born           3  5.876191279799924E-008
 Born           4  3.874063491578931E-011
 end RHOVAL
 [energyloop] Energy ie=          30
 call CALCTMAT
 Born           0   39.6682244867229     
 Born           1  2.731009871496214E-002
 Born           2  5.375548961263260E-005
 Born           3  5.742148064623417E-008
 Born           4  3.797608751303259E-011
 call CALCTMAT
 call CALCTMAT
 Born           0  2.736356918135368E-002
 Born           1  2.731009871496214E-002
 Born           2  5.375548961263260E-005
 Born           3  5.742148064623417E-008
 Born           4  3.797608751303259E-011
 call CALCTMAT
 call CALCTMAT
 Born           0  2.736356918135368E-002
 Born           1  2.731009871496214E-002
 Born           2  5.375548961263260E-005
 Born           3  5.742148064623417E-008
 Born           4  3.797608751303259E-011
 call CALCTMAT
 call CALCTMAT
 Born           0  2.736356918135368E-002
 Born           1  2.731009871496214E-002
 Born           2  5.375548961263260E-005
 Born           3  5.742148064623417E-008
 Born           4  3.797608751303259E-011
 call CALCTMAT
 call CALCTMAT
 Born           0  2.736356918135368E-002
 Born           1  2.731009871496214E-002
 Born           2  5.375548961263260E-005
 Born           3  5.742148064623417E-008
 Born           4  3.797608751303259E-011
 call CALCTMAT
 call CALCTMAT
 Born           0  2.736356918135368E-002
 Born           1  2.731009871496214E-002
 Born           2  5.375548961263260E-005
 Born           3  5.742148064623417E-008
 Born           4  3.797608751303259E-011
 call CALCTMAT
 call CALCTMAT
 Born           0  2.736356918135368E-002
 Born           1  2.731009871496214E-002
 Born           2  5.375548961263260E-005
 Born           3  5.742148064623417E-008
 Born           4  3.797608751303259E-011
 call CALCTMAT
 call CALCTMAT
 Born           0  2.736356918135368E-002
 Born           1  2.731009871496214E-002
 Born           2  5.375548961263260E-005
 Born           3  5.742148064623417E-008
 Born           4  3.797608751303259E-011
 call CALCTMAT
 call CALCTMAT
 Born           0  2.736356918135368E-002
 Born           1  2.731009871496214E-002
 Born           2  5.375548961263260E-005
 Born           3  5.742148064623417E-008
 Born           4  3.797608751303259E-011
 call CALCTMAT
 call CALCTMAT
 Born           0  2.736356918135368E-002
 Born           1  2.731009871496214E-002
 Born           2  5.375548961263260E-005
 Born           3  5.742148064623417E-008
 Born           4  3.797608751303259E-011
 call CALCTMAT
 call CALCTMAT
 Born           0  2.736356918135368E-002
 Born           1  2.731009871496214E-002
 Born           2  5.375548961263260E-005
 Born           3  5.742148064623417E-008
 Born           4  3.797608751303259E-011
 call CALCTMAT
 call CALCTMAT
 Born           0  2.736356918135368E-002
 Born           1  2.731009871496214E-002
 Born           2  5.375548961263260E-005
 Born           3  5.742148064623417E-008
 Born           4  3.797608751303259E-011
 call CALCTMAT
 call CALCTMAT
 Born           0  2.736356918135368E-002
 Born           1  2.731009871496214E-002
 Born           2  5.375548961263260E-005
 Born           3  5.742148064623417E-008
 Born           4  3.797608751303259E-011
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   461.829565361811     
 Born           1  2.731009871496214E-002
 Born           2  5.375548961263260E-005
 Born           3  5.742148064623417E-008
 Born           4  3.797608751303259E-011
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0  2.736356918135368E-002
 Born           1  2.731009871496214E-002
 Born           2  5.375548961263260E-005
 Born           3  5.742148064623417E-008
 Born           4  3.797608751303259E-011
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0  2.736356918135368E-002
 Born           1  2.731009871496214E-002
 Born           2  5.375548961263260E-005
 Born           3  5.742148064623417E-008
 Born           4  3.797608751303259E-011
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0  2.736356918135368E-002
 Born           1  2.731009871496214E-002
 Born           2  5.375548961263260E-005
 Born           3  5.742148064623417E-008
 Born           4  3.797608751303259E-011
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0  2.736356918135368E-002
 Born           1  2.731009871496214E-002
 Born           2  5.375548961263260E-005
 Born           3  5.742148064623417E-008
 Born           4  3.797608751303259E-011
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0  2.736356918135368E-002
 Born           1  2.731009871496214E-002
 Born           2  5.375548961263260E-005
 Born           3  5.742148064623417E-008
 Born           4  3.797608751303259E-011
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0  2.736356918135368E-002
 Born           1  2.731009871496214E-002
 Born           2  5.375548961263260E-005
 Born           3  5.742148064623417E-008
 Born           4  3.797608751303259E-011
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0  2.736356918135368E-002
 Born           1  2.731009871496214E-002
 Born           2  5.375548961263260E-005
 Born           3  5.742148064623417E-008
 Born           4  3.797608751303259E-011
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0  2.736356918135368E-002
 Born           1  2.731009871496214E-002
 Born           2  5.375548961263260E-005
 Born           3  5.742148064623417E-008
 Born           4  3.797608751303259E-011
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0  2.736356918135368E-002
 Born           1  2.731009871496214E-002
 Born           2  5.375548961263260E-005
 Born           3  5.742148064623417E-008
 Born           4  3.797608751303259E-011
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0  2.736356918135368E-002
 Born           1  2.731009871496214E-002
 Born           2  5.375548961263260E-005
 Born           3  5.742148064623417E-008
 Born           4  3.797608751303259E-011
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0  2.736356918135368E-002
 Born           1  2.731009871496214E-002
 Born           2  5.375548961263260E-005
 Born           3  5.742148064623417E-008
 Born           4  3.797608751303259E-011
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0  2.736356918135368E-002
 Born           1  2.731009871496214E-002
 Born           2  5.375548961263260E-005
 Born           3  5.742148064623417E-008
 Born           4  3.797608751303259E-011
 end RHOVAL
 [energyloop] Energy ie=          31
 call CALCTMAT
 Born           0   30.1850920837202     
 Born           1  2.636149413037318E-002
 Born           2  5.229585793527682E-005
 Born           3  5.609867899462841E-008
 Born           4  3.719829050204460E-011
 call CALCTMAT
 call CALCTMAT
 Born           0  2.641349190685838E-002
 Born           1  2.636149413037318E-002
 Born           2  5.229585793527682E-005
 Born           3  5.609867899462841E-008
 Born           4  3.719829050204460E-011
 call CALCTMAT
 call CALCTMAT
 Born           0  2.641349190685838E-002
 Born           1  2.636149413037318E-002
 Born           2  5.229585793527682E-005
 Born           3  5.609867899462841E-008
 Born           4  3.719829050204460E-011
 call CALCTMAT
 call CALCTMAT
 Born           0  2.641349190685838E-002
 Born           1  2.636149413037318E-002
 Born           2  5.229585793527682E-005
 Born           3  5.609867899462841E-008
 Born           4  3.719829050204460E-011
 call CALCTMAT
 call CALCTMAT
 Born           0  2.641349190685838E-002
 Born           1  2.636149413037318E-002
 Born           2  5.229585793527682E-005
 Born           3  5.609867899462841E-008
 Born           4  3.719829050204460E-011
 call CALCTMAT
 call CALCTMAT
 Born           0  2.641349190685838E-002
 Born           1  2.636149413037318E-002
 Born           2  5.229585793527682E-005
 Born           3  5.609867899462841E-008
 Born           4  3.719829050204460E-011
 call CALCTMAT
 call CALCTMAT
 Born           0  2.641349190685838E-002
 Born           1  2.636149413037318E-002
 Born           2  5.229585793527682E-005
 Born           3  5.609867899462841E-008
 Born           4  3.719829050204460E-011
 call CALCTMAT
 call CALCTMAT
 Born           0  2.641349190685838E-002
 Born           1  2.636149413037318E-002
 Born           2  5.229585793527682E-005
 Born           3  5.609867899462841E-008
 Born           4  3.719829050204460E-011
 call CALCTMAT
 call CALCTMAT
 Born           0  2.641349190685838E-002
 Born           1  2.636149413037318E-002
 Born           2  5.229585793527682E-005
 Born           3  5.609867899462841E-008
 Born           4  3.719829050204460E-011
 call CALCTMAT
 call CALCTMAT
 Born           0  2.641349190685838E-002
 Born           1  2.636149413037318E-002
 Born           2  5.229585793527682E-005
 Born           3  5.609867899462841E-008
 Born           4  3.719829050204460E-011
 call CALCTMAT
 call CALCTMAT
 Born           0  2.641349190685838E-002
 Born           1  2.636149413037318E-002
 Born           2  5.229585793527682E-005
 Born           3  5.609867899462841E-008
 Born           4  3.719829050204460E-011
 call CALCTMAT
 call CALCTMAT
 Born           0  2.641349190685838E-002
 Born           1  2.636149413037318E-002
 Born           2  5.229585793527682E-005
 Born           3  5.609867899462841E-008
 Born           4  3.719829050204460E-011
 call CALCTMAT
 call CALCTMAT
 Born           0  2.641349190685838E-002
 Born           1  2.636149413037318E-002
 Born           2  5.229585793527682E-005
 Born           3  5.609867899462841E-008
 Born           4  3.719829050204460E-011
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   434.502313707046     
 Born           1  2.636149413037318E-002
 Born           2  5.229585793527682E-005
 Born           3  5.609867899462841E-008
 Born           4  3.719829050204460E-011
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0  2.641349190685838E-002
 Born           1  2.636149413037318E-002
 Born           2  5.229585793527682E-005
 Born           3  5.609867899462841E-008
 Born           4  3.719829050204460E-011
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0  2.641349190685838E-002
 Born           1  2.636149413037318E-002
 Born           2  5.229585793527682E-005
 Born           3  5.609867899462841E-008
 Born           4  3.719829050204460E-011
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0  2.641349190685838E-002
 Born           1  2.636149413037318E-002
 Born           2  5.229585793527682E-005
 Born           3  5.609867899462841E-008
 Born           4  3.719829050204460E-011
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0  2.641349190685838E-002
 Born           1  2.636149413037318E-002
 Born           2  5.229585793527682E-005
 Born           3  5.609867899462841E-008
 Born           4  3.719829050204460E-011
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0  2.641349190685838E-002
 Born           1  2.636149413037318E-002
 Born           2  5.229585793527682E-005
 Born           3  5.609867899462841E-008
 Born           4  3.719829050204460E-011
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0  2.641349190685838E-002
 Born           1  2.636149413037318E-002
 Born           2  5.229585793527682E-005
 Born           3  5.609867899462841E-008
 Born           4  3.719829050204460E-011
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0  2.641349190685838E-002
 Born           1  2.636149413037318E-002
 Born           2  5.229585793527682E-005
 Born           3  5.609867899462841E-008
 Born           4  3.719829050204460E-011
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0  2.641349190685838E-002
 Born           1  2.636149413037318E-002
 Born           2  5.229585793527682E-005
 Born           3  5.609867899462841E-008
 Born           4  3.719829050204460E-011
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0  2.641349190685838E-002
 Born           1  2.636149413037318E-002
 Born           2  5.229585793527682E-005
 Born           3  5.609867899462841E-008
 Born           4  3.719829050204460E-011
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0  2.641349190685838E-002
 Born           1  2.636149413037318E-002
 Born           2  5.229585793527682E-005
 Born           3  5.609867899462841E-008
 Born           4  3.719829050204460E-011
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0  2.641349190685838E-002
 Born           1  2.636149413037318E-002
 Born           2  5.229585793527682E-005
 Born           3  5.609867899462841E-008
 Born           4  3.719829050204460E-011
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0  2.641349190685838E-002
 Born           1  2.636149413037318E-002
 Born           2  5.229585793527682E-005
 Born           3  5.609867899462841E-008
 Born           4  3.719829050204460E-011
 end RHOVAL
 [energyloop] Energy ie=          32
 call CALCTMAT
 Born           0   20.6410330003150     
 Born           1  2.564474066101645E-002
 Born           2  5.115917699182854E-005
 Born           3  5.504404787767919E-008
 Born           4  3.655522748215002E-011
 call CALCTMAT
 call CALCTMAT
 Born           0  2.569559299372177E-002
 Born           1  2.564474066101645E-002
 Born           2  5.115917699182854E-005
 Born           3  5.504404787767919E-008
 Born           4  3.655522748215002E-011
 call CALCTMAT
 call CALCTMAT
 Born           0  2.569559299372177E-002
 Born           1  2.564474066101645E-002
 Born           2  5.115917699182854E-005
 Born           3  5.504404787767919E-008
 Born           4  3.655522748215002E-011
 call CALCTMAT
 call CALCTMAT
 Born           0  2.569559299372177E-002
 Born           1  2.564474066101645E-002
 Born           2  5.115917699182854E-005
 Born           3  5.504404787767919E-008
 Born           4  3.655522748215002E-011
 call CALCTMAT
 call CALCTMAT
 Born           0  2.569559299372177E-002
 Born           1  2.564474066101645E-002
 Born           2  5.115917699182854E-005
 Born           3  5.504404787767919E-008
 Born           4  3.655522748215002E-011
 call CALCTMAT
 call CALCTMAT
 Born           0  2.569559299372177E-002
 Born           1  2.564474066101645E-002
 Born           2  5.115917699182854E-005
 Born           3  5.504404787767919E-008
 Born           4  3.655522748215002E-011
 call CALCTMAT
 call CALCTMAT
 Born           0  2.569559299372177E-002
 Born           1  2.564474066101645E-002
 Born           2  5.115917699182854E-005
 Born           3  5.504404787767919E-008
 Born           4  3.655522748215002E-011
 call CALCTMAT
 call CALCTMAT
 Born           0  2.569559299372177E-002
 Born           1  2.564474066101645E-002
 Born           2  5.115917699182854E-005
 Born           3  5.504404787767919E-008
 Born           4  3.655522748215002E-011
 call CALCTMAT
 call CALCTMAT
 Born           0  2.569559299372177E-002
 Born           1  2.564474066101645E-002
 Born           2  5.115917699182854E-005
 Born           3  5.504404787767919E-008
 Born           4  3.655522748215002E-011
 call CALCTMAT
 call CALCTMAT
 Born           0  2.569559299372177E-002
 Born           1  2.564474066101645E-002
 Born           2  5.115917699182854E-005
 Born           3  5.504404787767919E-008
 Born           4  3.655522748215002E-011
 call CALCTMAT
 call CALCTMAT
 Born           0  2.569559299372177E-002
 Born           1  2.564474066101645E-002
 Born           2  5.115917699182854E-005
 Born           3  5.504404787767919E-008
 Born           4  3.655522748215002E-011
 call CALCTMAT
 call CALCTMAT
 Born           0  2.569559299372177E-002
 Born           1  2.564474066101645E-002
 Born           2  5.115917699182854E-005
 Born           3  5.504404787767919E-008
 Born           4  3.655522748215002E-011
 call CALCTMAT
 call CALCTMAT
 Born           0  2.569559299372177E-002
 Born           1  2.564474066101645E-002
 Born           2  5.115917699182854E-005
 Born           3  5.504404787767919E-008
 Born           4  3.655522748215002E-011
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   415.565746836884     
 Born           1  2.564474066101645E-002
 Born           2  5.115917699182854E-005
 Born           3  5.504404787767919E-008
 Born           4  3.655522748215002E-011
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0  2.569559299372177E-002
 Born           1  2.564474066101645E-002
 Born           2  5.115917699182854E-005
 Born           3  5.504404787767919E-008
 Born           4  3.655522748215002E-011
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0  2.569559299372177E-002
 Born           1  2.564474066101645E-002
 Born           2  5.115917699182854E-005
 Born           3  5.504404787767919E-008
 Born           4  3.655522748215002E-011
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0  2.569559299372177E-002
 Born           1  2.564474066101645E-002
 Born           2  5.115917699182854E-005
 Born           3  5.504404787767919E-008
 Born           4  3.655522748215002E-011
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0  2.569559299372177E-002
 Born           1  2.564474066101645E-002
 Born           2  5.115917699182854E-005
 Born           3  5.504404787767919E-008
 Born           4  3.655522748215002E-011
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0  2.569559299372177E-002
 Born           1  2.564474066101645E-002
 Born           2  5.115917699182854E-005
 Born           3  5.504404787767919E-008
 Born           4  3.655522748215002E-011
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0  2.569559299372177E-002
 Born           1  2.564474066101645E-002
 Born           2  5.115917699182854E-005
 Born           3  5.504404787767919E-008
 Born           4  3.655522748215002E-011
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0  2.569559299372177E-002
 Born           1  2.564474066101645E-002
 Born           2  5.115917699182854E-005
 Born           3  5.504404787767919E-008
 Born           4  3.655522748215002E-011
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0  2.569559299372177E-002
 Born           1  2.564474066101645E-002
 Born           2  5.115917699182854E-005
 Born           3  5.504404787767919E-008
 Born           4  3.655522748215002E-011
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0  2.569559299372177E-002
 Born           1  2.564474066101645E-002
 Born           2  5.115917699182854E-005
 Born           3  5.504404787767919E-008
 Born           4  3.655522748215002E-011
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0  2.569559299372177E-002
 Born           1  2.564474066101645E-002
 Born           2  5.115917699182854E-005
 Born           3  5.504404787767919E-008
 Born           4  3.655522748215002E-011
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0  2.569559299372177E-002
 Born           1  2.564474066101645E-002
 Born           2  5.115917699182854E-005
 Born           3  5.504404787767919E-008
 Born           4  3.655522748215002E-011
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0  2.569559299372177E-002
 Born           1  2.564474066101645E-002
 Born           2  5.115917699182854E-005
 Born           3  5.504404787767919E-008
 Born           4  3.655522748215002E-011
 end RHOVAL
 [energyloop] Energy ie=          33
 call CALCTMAT
 Born           0   11.3440200013881     
 Born           1  2.522772032922867E-002
 Born           2  5.048710470921019E-005
 Born           3  5.441294566571403E-008
 Born           4  3.616832642130784E-011
 call CALCTMAT
 call CALCTMAT
 Born           0  2.527789582378826E-002
 Born           1  2.522772032922867E-002
 Born           2  5.048710470921019E-005
 Born           3  5.441294566571403E-008
 Born           4  3.616832642130784E-011
 call CALCTMAT
 call CALCTMAT
 Born           0  2.527789582378826E-002
 Born           1  2.522772032922867E-002
 Born           2  5.048710470921019E-005
 Born           3  5.441294566571403E-008
 Born           4  3.616832642130784E-011
 call CALCTMAT
 call CALCTMAT
 Born           0  2.527789582378826E-002
 Born           1  2.522772032922867E-002
 Born           2  5.048710470921019E-005
 Born           3  5.441294566571403E-008
 Born           4  3.616832642130784E-011
 call CALCTMAT
 call CALCTMAT
 Born           0  2.527789582378826E-002
 Born           1  2.522772032922867E-002
 Born           2  5.048710470921019E-005
 Born           3  5.441294566571403E-008
 Born           4  3.616832642130784E-011
 call CALCTMAT
 call CALCTMAT
 Born           0  2.527789582378826E-002
 Born           1  2.522772032922867E-002
 Born           2  5.048710470921019E-005
 Born           3  5.441294566571403E-008
 Born           4  3.616832642130784E-011
 call CALCTMAT
 call CALCTMAT
 Born           0  2.527789582378826E-002
 Born           1  2.522772032922867E-002
 Born           2  5.048710470921019E-005
 Born           3  5.441294566571403E-008
 Born           4  3.616832642130784E-011
 call CALCTMAT
 call CALCTMAT
 Born           0  2.527789582378826E-002
 Born           1  2.522772032922867E-002
 Born           2  5.048710470921019E-005
 Born           3  5.441294566571403E-008
 Born           4  3.616832642130784E-011
 call CALCTMAT
 call CALCTMAT
 Born           0  2.527789582378826E-002
 Born           1  2.522772032922867E-002
 Born           2  5.048710470921019E-005
 Born           3  5.441294566571403E-008
 Born           4  3.616832642130784E-011
 call CALCTMAT
 call CALCTMAT
 Born           0  2.527789582378826E-002
 Born           1  2.522772032922867E-002
 Born           2  5.048710470921019E-005
 Born           3  5.441294566571403E-008
 Born           4  3.616832642130784E-011
 call CALCTMAT
 call CALCTMAT
 Born           0  2.527789582378826E-002
 Born           1  2.522772032922867E-002
 Born           2  5.048710470921019E-005
 Born           3  5.441294566571403E-008
 Born           4  3.616832642130784E-011
 call CALCTMAT
 call CALCTMAT
 Born           0  2.527789582378826E-002
 Born           1  2.522772032922867E-002
 Born           2  5.048710470921019E-005
 Born           3  5.441294566571403E-008
 Born           4  3.616832642130784E-011
 call CALCTMAT
 call CALCTMAT
 Born           0  2.527789582378826E-002
 Born           1  2.522772032922867E-002
 Born           2  5.048710470921019E-005
 Born           3  5.441294566571403E-008
 Born           4  3.616832642130784E-011
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   405.104308678815     
 Born           1  2.522772032922867E-002
 Born           2  5.048710470921019E-005
 Born           3  5.441294566571403E-008
 Born           4  3.616832642130784E-011
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0  2.527789582378826E-002
 Born           1  2.522772032922867E-002
 Born           2  5.048710470921019E-005
 Born           3  5.441294566571403E-008
 Born           4  3.616832642130784E-011
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0  2.527789582378826E-002
 Born           1  2.522772032922867E-002
 Born           2  5.048710470921019E-005
 Born           3  5.441294566571403E-008
 Born           4  3.616832642130784E-011
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0  2.527789582378826E-002
 Born           1  2.522772032922867E-002
 Born           2  5.048710470921019E-005
 Born           3  5.441294566571403E-008
 Born           4  3.616832642130784E-011
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0  2.527789582378826E-002
 Born           1  2.522772032922867E-002
 Born           2  5.048710470921019E-005
 Born           3  5.441294566571403E-008
 Born           4  3.616832642130784E-011
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0  2.527789582378826E-002
 Born           1  2.522772032922867E-002
 Born           2  5.048710470921019E-005
 Born           3  5.441294566571403E-008
 Born           4  3.616832642130784E-011
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0  2.527789582378826E-002
 Born           1  2.522772032922867E-002
 Born           2  5.048710470921019E-005
 Born           3  5.441294566571403E-008
 Born           4  3.616832642130784E-011
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0  2.527789582378826E-002
 Born           1  2.522772032922867E-002
 Born           2  5.048710470921019E-005
 Born           3  5.441294566571403E-008
 Born           4  3.616832642130784E-011
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0  2.527789582378826E-002
 Born           1  2.522772032922867E-002
 Born           2  5.048710470921019E-005
 Born           3  5.441294566571403E-008
 Born           4  3.616832642130784E-011
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0  2.527789582378826E-002
 Born           1  2.522772032922867E-002
 Born           2  5.048710470921019E-005
 Born           3  5.441294566571403E-008
 Born           4  3.616832642130784E-011
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0  2.527789582378826E-002
 Born           1  2.522772032922867E-002
 Born           2  5.048710470921019E-005
 Born           3  5.441294566571403E-008
 Born           4  3.616832642130784E-011
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0  2.527789582378826E-002
 Born           1  2.522772032922867E-002
 Born           2  5.048710470921019E-005
 Born           3  5.441294566571403E-008
 Born           4  3.616832642130784E-011
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0  2.527789582378826E-002
 Born           1  2.522772032922867E-002
 Born           2  5.048710470921019E-005
 Born           3  5.441294566571403E-008
 Born           4  3.616832642130784E-011
 end RHOVAL
 [energyloop] Energy ie=          34
 call CALCTMAT
 Born           0   32.8379447102206     
 Born           1  2.392603264640363E-002
 Born           2  4.834792547076390E-005
 Born           3  5.237556458360943E-008
 Born           4  3.491563909458649E-011
 call CALCTMAT
 call CALCTMAT
 Born           0  2.397405527360883E-002
 Born           1  2.392603264640363E-002
 Born           2  4.834792547076390E-005
 Born           3  5.237556458360943E-008
 Born           4  3.491563909458649E-011
 call CALCTMAT
 call CALCTMAT
 Born           0  2.397405527360883E-002
 Born           1  2.392603264640363E-002
 Born           2  4.834792547076390E-005
 Born           3  5.237556458360943E-008
 Born           4  3.491563909458649E-011
 call CALCTMAT
 call CALCTMAT
 Born           0  2.397405527360883E-002
 Born           1  2.392603264640363E-002
 Born           2  4.834792547076390E-005
 Born           3  5.237556458360943E-008
 Born           4  3.491563909458649E-011
 call CALCTMAT
 call CALCTMAT
 Born           0  2.397405527360883E-002
 Born           1  2.392603264640363E-002
 Born           2  4.834792547076390E-005
 Born           3  5.237556458360943E-008
 Born           4  3.491563909458649E-011
 call CALCTMAT
 call CALCTMAT
 Born           0  2.397405527360883E-002
 Born           1  2.392603264640363E-002
 Born           2  4.834792547076390E-005
 Born           3  5.237556458360943E-008
 Born           4  3.491563909458649E-011
 call CALCTMAT
 call CALCTMAT
 Born           0  2.397405527360883E-002
 Born           1  2.392603264640363E-002
 Born           2  4.834792547076390E-005
 Born           3  5.237556458360943E-008
 Born           4  3.491563909458649E-011
 call CALCTMAT
 call CALCTMAT
 Born           0  2.397405527360883E-002
 Born           1  2.392603264640363E-002
 Born           2  4.834792547076390E-005
 Born           3  5.237556458360943E-008
 Born           4  3.491563909458649E-011
 call CALCTMAT
 call CALCTMAT
 Born           0  2.397405527360883E-002
 Born           1  2.392603264640363E-002
 Born           2  4.834792547076390E-005
 Born           3  5.237556458360943E-008
 Born           4  3.491563909458649E-011
 call CALCTMAT
 call CALCTMAT
 Born           0  2.397405527360883E-002
 Born           1  2.392603264640363E-002
 Born           2  4.834792547076390E-005
 Born           3  5.237556458360943E-008
 Born           4  3.491563909458649E-011
 call CALCTMAT
 call CALCTMAT
 Born           0  2.397405527360883E-002
 Born           1  2.392603264640363E-002
 Born           2  4.834792547076390E-005
 Born           3  5.237556458360943E-008
 Born           4  3.491563909458649E-011
 call CALCTMAT
 call CALCTMAT
 Born           0  2.397405527360883E-002
 Born           1  2.392603264640363E-002
 Born           2  4.834792547076390E-005
 Born           3  5.237556458360943E-008
 Born           4  3.491563909458649E-011
 call CALCTMAT
 call CALCTMAT
 Born           0  2.397405527360883E-002
 Born           1  2.392603264640363E-002
 Born           2  4.834792547076390E-005
 Born           3  5.237556458360943E-008
 Born           4  3.491563909458649E-011
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   374.661885653901     
 Born           1  2.392603264640363E-002
 Born           2  4.834792547076390E-005
 Born           3  5.237556458360943E-008
 Born           4  3.491563909458649E-011
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0  2.397405527360883E-002
 Born           1  2.392603264640363E-002
 Born           2  4.834792547076390E-005
 Born           3  5.237556458360943E-008
 Born           4  3.491563909458649E-011
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0  2.397405527360883E-002
 Born           1  2.392603264640363E-002
 Born           2  4.834792547076390E-005
 Born           3  5.237556458360943E-008
 Born           4  3.491563909458649E-011
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0  2.397405527360883E-002
 Born           1  2.392603264640363E-002
 Born           2  4.834792547076390E-005
 Born           3  5.237556458360943E-008
 Born           4  3.491563909458649E-011
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0  2.397405527360883E-002
 Born           1  2.392603264640363E-002
 Born           2  4.834792547076390E-005
 Born           3  5.237556458360943E-008
 Born           4  3.491563909458649E-011
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0  2.397405527360883E-002
 Born           1  2.392603264640363E-002
 Born           2  4.834792547076390E-005
 Born           3  5.237556458360943E-008
 Born           4  3.491563909458649E-011
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0  2.397405527360883E-002
 Born           1  2.392603264640363E-002
 Born           2  4.834792547076390E-005
 Born           3  5.237556458360943E-008
 Born           4  3.491563909458649E-011
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0  2.397405527360883E-002
 Born           1  2.392603264640363E-002
 Born           2  4.834792547076390E-005
 Born           3  5.237556458360943E-008
 Born           4  3.491563909458649E-011
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0  2.397405527360883E-002
 Born           1  2.392603264640363E-002
 Born           2  4.834792547076390E-005
 Born           3  5.237556458360943E-008
 Born           4  3.491563909458649E-011
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0  2.397405527360883E-002
 Born           1  2.392603264640363E-002
 Born           2  4.834792547076390E-005
 Born           3  5.237556458360943E-008
 Born           4  3.491563909458649E-011
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0  2.397405527360883E-002
 Born           1  2.392603264640363E-002
 Born           2  4.834792547076390E-005
 Born           3  5.237556458360943E-008
 Born           4  3.491563909458649E-011
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0  2.397405527360883E-002
 Born           1  2.392603264640363E-002
 Born           2  4.834792547076390E-005
 Born           3  5.237556458360943E-008
 Born           4  3.491563909458649E-011
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0  2.397405527360883E-002
 Born           1  2.392603264640363E-002
 Born           2  4.834792547076390E-005
 Born           3  5.237556458360943E-008
 Born           4  3.491563909458649E-011
 end RHOVAL
 [energyloop] Energy ie=          35
 call CALCTMAT
 Born           0   90.6986949152372     
 Born           1  1.960482916329082E-002
 Born           2  4.093093096802389E-005
 Born           3  4.509859224517493E-008
 Born           4  3.035412098290990E-011
 call CALCTMAT
 call CALCTMAT
 Born           0  1.964539600100335E-002
 Born           1  1.960482916329082E-002
 Born           2  4.093093096802389E-005
 Born           3  4.509859224517493E-008
 Born           4  3.035412098290990E-011
 call CALCTMAT
 call CALCTMAT
 Born           0  1.964539600100335E-002
 Born           1  1.960482916329082E-002
 Born           2  4.093093096802389E-005
 Born           3  4.509859224517493E-008
 Born           4  3.035412098290990E-011
 call CALCTMAT
 call CALCTMAT
 Born           0  1.964539600100335E-002
 Born           1  1.960482916329082E-002
 Born           2  4.093093096802389E-005
 Born           3  4.509859224517493E-008
 Born           4  3.035412098290990E-011
 call CALCTMAT
 call CALCTMAT
 Born           0  1.964539600100335E-002
 Born           1  1.960482916329082E-002
 Born           2  4.093093096802389E-005
 Born           3  4.509859224517493E-008
 Born           4  3.035412098290990E-011
 call CALCTMAT
 call CALCTMAT
 Born           0  1.964539600100335E-002
 Born           1  1.960482916329082E-002
 Born           2  4.093093096802389E-005
 Born           3  4.509859224517493E-008
 Born           4  3.035412098290990E-011
 call CALCTMAT
 call CALCTMAT
 Born           0  1.964539600100335E-002
 Born           1  1.960482916329082E-002
 Born           2  4.093093096802389E-005
 Born           3  4.509859224517493E-008
 Born           4  3.035412098290990E-011
 call CALCTMAT
 call CALCTMAT
 Born           0  1.964539600100335E-002
 Born           1  1.960482916329082E-002
 Born           2  4.093093096802389E-005
 Born           3  4.509859224517493E-008
 Born           4  3.035412098290990E-011
 call CALCTMAT
 call CALCTMAT
 Born           0  1.964539600100335E-002
 Born           1  1.960482916329082E-002
 Born           2  4.093093096802389E-005
 Born           3  4.509859224517493E-008
 Born           4  3.035412098290990E-011
 call CALCTMAT
 call CALCTMAT
 Born           0  1.964539600100335E-002
 Born           1  1.960482916329082E-002
 Born           2  4.093093096802389E-005
 Born           3  4.509859224517493E-008
 Born           4  3.035412098290990E-011
 call CALCTMAT
 call CALCTMAT
 Born           0  1.964539600100335E-002
 Born           1  1.960482916329082E-002
 Born           2  4.093093096802389E-005
 Born           3  4.509859224517493E-008
 Born           4  3.035412098290990E-011
 call CALCTMAT
 call CALCTMAT
 Born           0  1.964539600100335E-002
 Born           1  1.960482916329082E-002
 Born           2  4.093093096802389E-005
 Born           3  4.509859224517493E-008
 Born           4  3.035412098290990E-011
 call CALCTMAT
 call CALCTMAT
 Born           0  1.964539600100335E-002
 Born           1  1.960482916329082E-002
 Born           2  4.093093096802389E-005
 Born           3  4.509859224517493E-008
 Born           4  3.035412098290990E-011
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   292.047500099087     
 Born           1  1.960482916329082E-002
 Born           2  4.093093096802389E-005
 Born           3  4.509859224517493E-008
 Born           4  3.035412098290990E-011
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0  1.964539600100335E-002
 Born           1  1.960482916329082E-002
 Born           2  4.093093096802389E-005
 Born           3  4.509859224517493E-008
 Born           4  3.035412098290990E-011
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0  1.964539600100335E-002
 Born           1  1.960482916329082E-002
 Born           2  4.093093096802389E-005
 Born           3  4.509859224517493E-008
 Born           4  3.035412098290990E-011
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0  1.964539600100335E-002
 Born           1  1.960482916329082E-002
 Born           2  4.093093096802389E-005
 Born           3  4.509859224517493E-008
 Born           4  3.035412098290990E-011
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0  1.964539600100335E-002
 Born           1  1.960482916329082E-002
 Born           2  4.093093096802389E-005
 Born           3  4.509859224517493E-008
 Born           4  3.035412098290990E-011
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0  1.964539600100335E-002
 Born           1  1.960482916329082E-002
 Born           2  4.093093096802389E-005
 Born           3  4.509859224517493E-008
 Born           4  3.035412098290990E-011
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0  1.964539600100335E-002
 Born           1  1.960482916329082E-002
 Born           2  4.093093096802389E-005
 Born           3  4.509859224517493E-008
 Born           4  3.035412098290990E-011
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0  1.964539600100335E-002
 Born           1  1.960482916329082E-002
 Born           2  4.093093096802389E-005
 Born           3  4.509859224517493E-008
 Born           4  3.035412098290990E-011
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0  1.964539600100335E-002
 Born           1  1.960482916329082E-002
 Born           2  4.093093096802389E-005
 Born           3  4.509859224517493E-008
 Born           4  3.035412098290990E-011
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0  1.964539600100335E-002
 Born           1  1.960482916329082E-002
 Born           2  4.093093096802389E-005
 Born           3  4.509859224517493E-008
 Born           4  3.035412098290990E-011
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0  1.964539600100335E-002
 Born           1  1.960482916329082E-002
 Born           2  4.093093096802389E-005
 Born           3  4.509859224517493E-008
 Born           4  3.035412098290990E-011
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0  1.964539600100335E-002
 Born           1  1.960482916329082E-002
 Born           2  4.093093096802389E-005
 Born           3  4.509859224517493E-008
 Born           4  3.035412098290990E-011
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0  1.964539600100335E-002
 Born           1  1.960482916329082E-002
 Born           2  4.093093096802389E-005
 Born           3  4.509859224517493E-008
 Born           4  3.035412098290990E-011
 end RHOVAL
 [energyloop] Energy ie=          36
 call CALCTMAT
 Born           0   68.6948942730146     
 Born           1  1.565298445214322E-002
 Born           2  3.385551439326130E-005
 Born           3  3.797107298352139E-008
 Born           4  2.581032822044391E-011
 call CALCTMAT
 call CALCTMAT
 Born           0  1.568643982807796E-002
 Born           1  1.565298445214322E-002
 Born           2  3.385551439326130E-005
 Born           3  3.797107298352139E-008
 Born           4  2.581032822044391E-011
 call CALCTMAT
 call CALCTMAT
 Born           0  1.568643982807796E-002
 Born           1  1.565298445214322E-002
 Born           2  3.385551439326130E-005
 Born           3  3.797107298352139E-008
 Born           4  2.581032822044391E-011
 call CALCTMAT
 call CALCTMAT
 Born           0  1.568643982807796E-002
 Born           1  1.565298445214322E-002
 Born           2  3.385551439326130E-005
 Born           3  3.797107298352139E-008
 Born           4  2.581032822044391E-011
 call CALCTMAT
 call CALCTMAT
 Born           0  1.568643982807796E-002
 Born           1  1.565298445214322E-002
 Born           2  3.385551439326130E-005
 Born           3  3.797107298352139E-008
 Born           4  2.581032822044391E-011
 call CALCTMAT
 call CALCTMAT
 Born           0  1.568643982807796E-002
 Born           1  1.565298445214322E-002
 Born           2  3.385551439326130E-005
 Born           3  3.797107298352139E-008
 Born           4  2.581032822044391E-011
 call CALCTMAT
 call CALCTMAT
 Born           0  1.568643982807796E-002
 Born           1  1.565298445214322E-002
 Born           2  3.385551439326130E-005
 Born           3  3.797107298352139E-008
 Born           4  2.581032822044391E-011
 call CALCTMAT
 call CALCTMAT
 Born           0  1.568643982807796E-002
 Born           1  1.565298445214322E-002
 Born           2  3.385551439326130E-005
 Born           3  3.797107298352139E-008
 Born           4  2.581032822044391E-011
 call CALCTMAT
 call CALCTMAT
 Born           0  1.568643982807796E-002
 Born           1  1.565298445214322E-002
 Born           2  3.385551439326130E-005
 Born           3  3.797107298352139E-008
 Born           4  2.581032822044391E-011
 call CALCTMAT
 call CALCTMAT
 Born           0  1.568643982807796E-002
 Born           1  1.565298445214322E-002
 Born           2  3.385551439326130E-005
 Born           3  3.797107298352139E-008
 Born           4  2.581032822044391E-011
 call CALCTMAT
 call CALCTMAT
 Born           0  1.568643982807796E-002
 Born           1  1.565298445214322E-002
 Born           2  3.385551439326130E-005
 Born           3  3.797107298352139E-008
 Born           4  2.581032822044391E-011
 call CALCTMAT
 call CALCTMAT
 Born           0  1.568643982807796E-002
 Born           1  1.565298445214322E-002
 Born           2  3.385551439326130E-005
 Born           3  3.797107298352139E-008
 Born           4  2.581032822044391E-011
 call CALCTMAT
 call CALCTMAT
 Born           0  1.568643982807796E-002
 Born           1  1.565298445214322E-002
 Born           2  3.385551439326130E-005
 Born           3  3.797107298352139E-008
 Born           4  2.581032822044391E-011
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   236.720772012278     
 Born           1  1.565298445214322E-002
 Born           2  3.385551439326130E-005
 Born           3  3.797107298352139E-008
 Born           4  2.581032822044391E-011
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0  1.568643982807796E-002
 Born           1  1.565298445214322E-002
 Born           2  3.385551439326130E-005
 Born           3  3.797107298352139E-008
 Born           4  2.581032822044391E-011
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0  1.568643982807796E-002
 Born           1  1.565298445214322E-002
 Born           2  3.385551439326130E-005
 Born           3  3.797107298352139E-008
 Born           4  2.581032822044391E-011
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0  1.568643982807796E-002
 Born           1  1.565298445214322E-002
 Born           2  3.385551439326130E-005
 Born           3  3.797107298352139E-008
 Born           4  2.581032822044391E-011
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0  1.568643982807796E-002
 Born           1  1.565298445214322E-002
 Born           2  3.385551439326130E-005
 Born           3  3.797107298352139E-008
 Born           4  2.581032822044391E-011
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0  1.568643982807796E-002
 Born           1  1.565298445214322E-002
 Born           2  3.385551439326130E-005
 Born           3  3.797107298352139E-008
 Born           4  2.581032822044391E-011
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0  1.568643982807796E-002
 Born           1  1.565298445214322E-002
 Born           2  3.385551439326130E-005
 Born           3  3.797107298352139E-008
 Born           4  2.581032822044391E-011
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0  1.568643982807796E-002
 Born           1  1.565298445214322E-002
 Born           2  3.385551439326130E-005
 Born           3  3.797107298352139E-008
 Born           4  2.581032822044391E-011
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0  1.568643982807796E-002
 Born           1  1.565298445214322E-002
 Born           2  3.385551439326130E-005
 Born           3  3.797107298352139E-008
 Born           4  2.581032822044391E-011
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0  1.568643982807796E-002
 Born           1  1.565298445214322E-002
 Born           2  3.385551439326130E-005
 Born           3  3.797107298352139E-008
 Born           4  2.581032822044391E-011
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0  1.568643982807796E-002
 Born           1  1.565298445214322E-002
 Born           2  3.385551439326130E-005
 Born           3  3.797107298352139E-008
 Born           4  2.581032822044391E-011
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0  1.568643982807796E-002
 Born           1  1.565298445214322E-002
 Born           2  3.385551439326130E-005
 Born           3  3.797107298352139E-008
 Born           4  2.581032822044391E-011
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0  1.568643982807796E-002
 Born           1  1.565298445214322E-002
 Born           2  3.385551439326130E-005
 Born           3  3.797107298352139E-008
 Born           4  2.581032822044391E-011
 end RHOVAL
 [energyloop] Energy ie=          37
 call CALCTMAT
 Born           0   20.4955552986746     
 Born           1  1.526800960445822E-002
 Born           2  3.349878622734872E-005
 Born           3  3.778823751178791E-008
 Born           4  2.575826227328656E-011
 call CALCTMAT
 call CALCTMAT
 Born           0  1.530114101409487E-002
 Born           1  1.526800960445822E-002
 Born           2  3.349878622734872E-005
 Born           3  3.778823751178791E-008
 Born           4  2.575826227328656E-011
 call CALCTMAT
 call CALCTMAT
 Born           0  1.530114101409487E-002
 Born           1  1.526800960445822E-002
 Born           2  3.349878622734872E-005
 Born           3  3.778823751178791E-008
 Born           4  2.575826227328656E-011
 call CALCTMAT
 call CALCTMAT
 Born           0  1.530114101409487E-002
 Born           1  1.526800960445822E-002
 Born           2  3.349878622734872E-005
 Born           3  3.778823751178791E-008
 Born           4  2.575826227328656E-011
 call CALCTMAT
 call CALCTMAT
 Born           0  1.530114101409487E-002
 Born           1  1.526800960445822E-002
 Born           2  3.349878622734872E-005
 Born           3  3.778823751178791E-008
 Born           4  2.575826227328656E-011
 call CALCTMAT
 call CALCTMAT
 Born           0  1.530114101409487E-002
 Born           1  1.526800960445822E-002
 Born           2  3.349878622734872E-005
 Born           3  3.778823751178791E-008
 Born           4  2.575826227328656E-011
 call CALCTMAT
 call CALCTMAT
 Born           0  1.530114101409487E-002
 Born           1  1.526800960445822E-002
 Born           2  3.349878622734872E-005
 Born           3  3.778823751178791E-008
 Born           4  2.575826227328656E-011
 call CALCTMAT
 call CALCTMAT
 Born           0  1.530114101409487E-002
 Born           1  1.526800960445822E-002
 Born           2  3.349878622734872E-005
 Born           3  3.778823751178791E-008
 Born           4  2.575826227328656E-011
 call CALCTMAT
 call CALCTMAT
 Born           0  1.530114101409487E-002
 Born           1  1.526800960445822E-002
 Born           2  3.349878622734872E-005
 Born           3  3.778823751178791E-008
 Born           4  2.575826227328656E-011
 call CALCTMAT
 call CALCTMAT
 Born           0  1.530114101409487E-002
 Born           1  1.526800960445822E-002
 Born           2  3.349878622734872E-005
 Born           3  3.778823751178791E-008
 Born           4  2.575826227328656E-011
 call CALCTMAT
 call CALCTMAT
 Born           0  1.530114101409487E-002
 Born           1  1.526800960445822E-002
 Born           2  3.349878622734872E-005
 Born           3  3.778823751178791E-008
 Born           4  2.575826227328656E-011
 call CALCTMAT
 call CALCTMAT
 Born           0  1.530114101409487E-002
 Born           1  1.526800960445822E-002
 Born           2  3.349878622734872E-005
 Born           3  3.778823751178791E-008
 Born           4  2.575826227328656E-011
 call CALCTMAT
 call CALCTMAT
 Born           0  1.530114101409487E-002
 Born           1  1.526800960445822E-002
 Born           2  3.349878622734872E-005
 Born           3  3.778823751178791E-008
 Born           4  2.575826227328656E-011
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   219.169664118297     
 Born           1  1.526800960445822E-002
 Born           2  3.349878622734872E-005
 Born           3  3.778823751178791E-008
 Born           4  2.575826227328656E-011
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0  1.530114101409487E-002
 Born           1  1.526800960445822E-002
 Born           2  3.349878622734872E-005
 Born           3  3.778823751178791E-008
 Born           4  2.575826227328656E-011
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0  1.530114101409487E-002
 Born           1  1.526800960445822E-002
 Born           2  3.349878622734872E-005
 Born           3  3.778823751178791E-008
 Born           4  2.575826227328656E-011
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0  1.530114101409487E-002
 Born           1  1.526800960445822E-002
 Born           2  3.349878622734872E-005
 Born           3  3.778823751178791E-008
 Born           4  2.575826227328656E-011
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0  1.530114101409487E-002
 Born           1  1.526800960445822E-002
 Born           2  3.349878622734872E-005
 Born           3  3.778823751178791E-008
 Born           4  2.575826227328656E-011
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0  1.530114101409487E-002
 Born           1  1.526800960445822E-002
 Born           2  3.349878622734872E-005
 Born           3  3.778823751178791E-008
 Born           4  2.575826227328656E-011
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0  1.530114101409487E-002
 Born           1  1.526800960445822E-002
 Born           2  3.349878622734872E-005
 Born           3  3.778823751178791E-008
 Born           4  2.575826227328656E-011
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0  1.530114101409487E-002
 Born           1  1.526800960445822E-002
 Born           2  3.349878622734872E-005
 Born           3  3.778823751178791E-008
 Born           4  2.575826227328656E-011
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0  1.530114101409487E-002
 Born           1  1.526800960445822E-002
 Born           2  3.349878622734872E-005
 Born           3  3.778823751178791E-008
 Born           4  2.575826227328656E-011
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0  1.530114101409487E-002
 Born           1  1.526800960445822E-002
 Born           2  3.349878622734872E-005
 Born           3  3.778823751178791E-008
 Born           4  2.575826227328656E-011
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0  1.530114101409487E-002
 Born           1  1.526800960445822E-002
 Born           2  3.349878622734872E-005
 Born           3  3.778823751178791E-008
 Born           4  2.575826227328656E-011
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0  1.530114101409487E-002
 Born           1  1.526800960445822E-002
 Born           2  3.349878622734872E-005
 Born           3  3.778823751178791E-008
 Born           4  2.575826227328656E-011
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0  1.530114101409487E-002
 Born           1  1.526800960445822E-002
 Born           2  3.349878622734872E-005
 Born           3  3.778823751178791E-008
 Born           4  2.575826227328656E-011
 end RHOVAL
 [energyloop] Energy ie=          38
 call CALCTMAT
 Born           0   32.7694350094906     
 Born           1  1.617391037162179E-002
 Born           2  3.587107638191531E-005
 Born           3  4.058177585342137E-008
 Born           4  2.769467112597992E-011
 call CALCTMAT
 call CALCTMAT
 Born           0  1.620949985798657E-002
 Born           1  1.617391037162179E-002
 Born           2  3.587107638191531E-005
 Born           3  4.058177585342137E-008
 Born           4  2.769467112597992E-011
 call CALCTMAT
 call CALCTMAT
 Born           0  1.620949985798657E-002
 Born           1  1.617391037162179E-002
 Born           2  3.587107638191531E-005
 Born           3  4.058177585342137E-008
 Born           4  2.769467112597992E-011
 call CALCTMAT
 call CALCTMAT
 Born           0  1.620949985798657E-002
 Born           1  1.617391037162179E-002
 Born           2  3.587107638191531E-005
 Born           3  4.058177585342137E-008
 Born           4  2.769467112597992E-011
 call CALCTMAT
 call CALCTMAT
 Born           0  1.620949985798657E-002
 Born           1  1.617391037162179E-002
 Born           2  3.587107638191531E-005
 Born           3  4.058177585342137E-008
 Born           4  2.769467112597992E-011
 call CALCTMAT
 call CALCTMAT
 Born           0  1.620949985798657E-002
 Born           1  1.617391037162179E-002
 Born           2  3.587107638191531E-005
 Born           3  4.058177585342137E-008
 Born           4  2.769467112597992E-011
 call CALCTMAT
 call CALCTMAT
 Born           0  1.620949985798657E-002
 Born           1  1.617391037162179E-002
 Born           2  3.587107638191531E-005
 Born           3  4.058177585342137E-008
 Born           4  2.769467112597992E-011
 call CALCTMAT
 call CALCTMAT
 Born           0  1.620949985798657E-002
 Born           1  1.617391037162179E-002
 Born           2  3.587107638191531E-005
 Born           3  4.058177585342137E-008
 Born           4  2.769467112597992E-011
 call CALCTMAT
 call CALCTMAT
 Born           0  1.620949985798657E-002
 Born           1  1.617391037162179E-002
 Born           2  3.587107638191531E-005
 Born           3  4.058177585342137E-008
 Born           4  2.769467112597992E-011
 call CALCTMAT
 call CALCTMAT
 Born           0  1.620949985798657E-002
 Born           1  1.617391037162179E-002
 Born           2  3.587107638191531E-005
 Born           3  4.058177585342137E-008
 Born           4  2.769467112597992E-011
 call CALCTMAT
 call CALCTMAT
 Born           0  1.620949985798657E-002
 Born           1  1.617391037162179E-002
 Born           2  3.587107638191531E-005
 Born           3  4.058177585342137E-008
 Born           4  2.769467112597992E-011
 call CALCTMAT
 call CALCTMAT
 Born           0  1.620949985798657E-002
 Born           1  1.617391037162179E-002
 Born           2  3.587107638191531E-005
 Born           3  4.058177585342137E-008
 Born           4  2.769467112597992E-011
 call CALCTMAT
 call CALCTMAT
 Born           0  1.620949985798657E-002
 Born           1  1.617391037162179E-002
 Born           2  3.587107638191531E-005
 Born           3  4.058177585342137E-008
 Born           4  2.769467112597992E-011
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   199.492237315418     
 Born           1  1.617391037162179E-002
 Born           2  3.587107638191531E-005
 Born           3  4.058177585342137E-008
 Born           4  2.769467112597992E-011
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0  1.620949985798657E-002
 Born           1  1.617391037162179E-002
 Born           2  3.587107638191531E-005
 Born           3  4.058177585342137E-008
 Born           4  2.769467112597992E-011
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0  1.620949985798657E-002
 Born           1  1.617391037162179E-002
 Born           2  3.587107638191531E-005
 Born           3  4.058177585342137E-008
 Born           4  2.769467112597992E-011
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0  1.620949985798657E-002
 Born           1  1.617391037162179E-002
 Born           2  3.587107638191531E-005
 Born           3  4.058177585342137E-008
 Born           4  2.769467112597992E-011
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0  1.620949985798657E-002
 Born           1  1.617391037162179E-002
 Born           2  3.587107638191531E-005
 Born           3  4.058177585342137E-008
 Born           4  2.769467112597992E-011
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0  1.620949985798657E-002
 Born           1  1.617391037162179E-002
 Born           2  3.587107638191531E-005
 Born           3  4.058177585342137E-008
 Born           4  2.769467112597992E-011
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0  1.620949985798657E-002
 Born           1  1.617391037162179E-002
 Born           2  3.587107638191531E-005
 Born           3  4.058177585342137E-008
 Born           4  2.769467112597992E-011
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0  1.620949985798657E-002
 Born           1  1.617391037162179E-002
 Born           2  3.587107638191531E-005
 Born           3  4.058177585342137E-008
 Born           4  2.769467112597992E-011
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0  1.620949985798657E-002
 Born           1  1.617391037162179E-002
 Born           2  3.587107638191531E-005
 Born           3  4.058177585342137E-008
 Born           4  2.769467112597992E-011
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0  1.620949985798657E-002
 Born           1  1.617391037162179E-002
 Born           2  3.587107638191531E-005
 Born           3  4.058177585342137E-008
 Born           4  2.769467112597992E-011
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0  1.620949985798657E-002
 Born           1  1.617391037162179E-002
 Born           2  3.587107638191531E-005
 Born           3  4.058177585342137E-008
 Born           4  2.769467112597992E-011
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0  1.620949985798657E-002
 Born           1  1.617391037162179E-002
 Born           2  3.587107638191531E-005
 Born           3  4.058177585342137E-008
 Born           4  2.769467112597992E-011
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0  1.620949985798657E-002
 Born           1  1.617391037162179E-002
 Born           2  3.587107638191531E-005
 Born           3  4.058177585342137E-008
 Born           4  2.769467112597992E-011
 end RHOVAL
 [energyloop] Energy ie=          39
 call CALCTMAT
 Born           0   36.5597647332469     
 Born           1  1.714819328416897E-002
 Born           2  3.838945778571456E-005
 Born           3  4.353852100111867E-008
 Born           4  2.973422967071365E-011
 call CALCTMAT
 call CALCTMAT
 Born           0  1.718638827116990E-002
 Born           1  1.714819328416897E-002
 Born           2  3.838945778571456E-005
 Born           3  4.353852100111867E-008
 Born           4  2.973422967071365E-011
 call CALCTMAT
 call CALCTMAT
 Born           0  1.718638827116990E-002
 Born           1  1.714819328416897E-002
 Born           2  3.838945778571456E-005
 Born           3  4.353852100111867E-008
 Born           4  2.973422967071365E-011
 call CALCTMAT
 call CALCTMAT
 Born           0  1.718638827116990E-002
 Born           1  1.714819328416897E-002
 Born           2  3.838945778571456E-005
 Born           3  4.353852100111867E-008
 Born           4  2.973422967071365E-011
 call CALCTMAT
 call CALCTMAT
 Born           0  1.718638827116990E-002
 Born           1  1.714819328416897E-002
 Born           2  3.838945778571456E-005
 Born           3  4.353852100111867E-008
 Born           4  2.973422967071365E-011
 call CALCTMAT
 call CALCTMAT
 Born           0  1.718638827116990E-002
 Born           1  1.714819328416897E-002
 Born           2  3.838945778571456E-005
 Born           3  4.353852100111867E-008
 Born           4  2.973422967071365E-011
 call CALCTMAT
 call CALCTMAT
 Born           0  1.718638827116990E-002
 Born           1  1.714819328416897E-002
 Born           2  3.838945778571456E-005
 Born           3  4.353852100111867E-008
 Born           4  2.973422967071365E-011
 call CALCTMAT
 call CALCTMAT
 Born           0  1.718638827116990E-002
 Born           1  1.714819328416897E-002
 Born           2  3.838945778571456E-005
 Born           3  4.353852100111867E-008
 Born           4  2.973422967071365E-011
 call CALCTMAT
 call CALCTMAT
 Born           0  1.718638827116990E-002
 Born           1  1.714819328416897E-002
 Born           2  3.838945778571456E-005
 Born           3  4.353852100111867E-008
 Born           4  2.973422967071365E-011
 call CALCTMAT
 call CALCTMAT
 Born           0  1.718638827116990E-002
 Born           1  1.714819328416897E-002
 Born           2  3.838945778571456E-005
 Born           3  4.353852100111867E-008
 Born           4  2.973422967071365E-011
 call CALCTMAT
 call CALCTMAT
 Born           0  1.718638827116990E-002
 Born           1  1.714819328416897E-002
 Born           2  3.838945778571456E-005
 Born           3  4.353852100111867E-008
 Born           4  2.973422967071365E-011
 call CALCTMAT
 call CALCTMAT
 Born           0  1.718638827116990E-002
 Born           1  1.714819328416897E-002
 Born           2  3.838945778571456E-005
 Born           3  4.353852100111867E-008
 Born           4  2.973422967071365E-011
 call CALCTMAT
 call CALCTMAT
 Born           0  1.718638827116990E-002
 Born           1  1.714819328416897E-002
 Born           2  3.838945778571456E-005
 Born           3  4.353852100111867E-008
 Born           4  2.973422967071365E-011
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   175.540232137148     
 Born           1  1.714819328416897E-002
 Born           2  3.838945778571456E-005
 Born           3  4.353852100111867E-008
 Born           4  2.973422967071365E-011
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0  1.718638827116990E-002
 Born           1  1.714819328416897E-002
 Born           2  3.838945778571456E-005
 Born           3  4.353852100111867E-008
 Born           4  2.973422967071365E-011
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0  1.718638827116990E-002
 Born           1  1.714819328416897E-002
 Born           2  3.838945778571456E-005
 Born           3  4.353852100111867E-008
 Born           4  2.973422967071365E-011
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0  1.718638827116990E-002
 Born           1  1.714819328416897E-002
 Born           2  3.838945778571456E-005
 Born           3  4.353852100111867E-008
 Born           4  2.973422967071365E-011
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0  1.718638827116990E-002
 Born           1  1.714819328416897E-002
 Born           2  3.838945778571456E-005
 Born           3  4.353852100111867E-008
 Born           4  2.973422967071365E-011
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0  1.718638827116990E-002
 Born           1  1.714819328416897E-002
 Born           2  3.838945778571456E-005
 Born           3  4.353852100111867E-008
 Born           4  2.973422967071365E-011
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0  1.718638827116990E-002
 Born           1  1.714819328416897E-002
 Born           2  3.838945778571456E-005
 Born           3  4.353852100111867E-008
 Born           4  2.973422967071365E-011
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0  1.718638827116990E-002
 Born           1  1.714819328416897E-002
 Born           2  3.838945778571456E-005
 Born           3  4.353852100111867E-008
 Born           4  2.973422967071365E-011
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0  1.718638827116990E-002
 Born           1  1.714819328416897E-002
 Born           2  3.838945778571456E-005
 Born           3  4.353852100111867E-008
 Born           4  2.973422967071365E-011
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0  1.718638827116990E-002
 Born           1  1.714819328416897E-002
 Born           2  3.838945778571456E-005
 Born           3  4.353852100111867E-008
 Born           4  2.973422967071365E-011
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0  1.718638827116990E-002
 Born           1  1.714819328416897E-002
 Born           2  3.838945778571456E-005
 Born           3  4.353852100111867E-008
 Born           4  2.973422967071365E-011
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0  1.718638827116990E-002
 Born           1  1.714819328416897E-002
 Born           2  3.838945778571456E-005
 Born           3  4.353852100111867E-008
 Born           4  2.973422967071365E-011
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0  1.718638827116990E-002
 Born           1  1.714819328416897E-002
 Born           2  3.838945778571456E-005
 Born           3  4.353852100111867E-008
 Born           4  2.973422967071365E-011
 end RHOVAL
 [energyloop] Energy ie=          40
 call CALCTMAT
 Born           0   40.7815572097402     
 Born           1  1.814975351687359E-002
 Born           2  4.094798112969772E-005
 Born           3  4.653466068867102E-008
 Born           4  3.180703909700458E-011
 call CALCTMAT
 call CALCTMAT
 Born           0  1.819059064523787E-002
 Born           1  1.814975351687359E-002
 Born           2  4.094798112969772E-005
 Born           3  4.653466068867102E-008
 Born           4  3.180703909700458E-011
 call CALCTMAT
 call CALCTMAT
 Born           0  1.819059064523787E-002
 Born           1  1.814975351687359E-002
 Born           2  4.094798112969772E-005
 Born           3  4.653466068867102E-008
 Born           4  3.180703909700458E-011
 call CALCTMAT
 call CALCTMAT
 Born           0  1.819059064523787E-002
 Born           1  1.814975351687359E-002
 Born           2  4.094798112969772E-005
 Born           3  4.653466068867102E-008
 Born           4  3.180703909700458E-011
 call CALCTMAT
 call CALCTMAT
 Born           0  1.819059064523787E-002
 Born           1  1.814975351687359E-002
 Born           2  4.094798112969772E-005
 Born           3  4.653466068867102E-008
 Born           4  3.180703909700458E-011
 call CALCTMAT
 call CALCTMAT
 Born           0  1.819059064523787E-002
 Born           1  1.814975351687359E-002
 Born           2  4.094798112969772E-005
 Born           3  4.653466068867102E-008
 Born           4  3.180703909700458E-011
 call CALCTMAT
 call CALCTMAT
 Born           0  1.819059064523787E-002
 Born           1  1.814975351687359E-002
 Born           2  4.094798112969772E-005
 Born           3  4.653466068867102E-008
 Born           4  3.180703909700458E-011
 call CALCTMAT
 call CALCTMAT
 Born           0  1.819059064523787E-002
 Born           1  1.814975351687359E-002
 Born           2  4.094798112969772E-005
 Born           3  4.653466068867102E-008
 Born           4  3.180703909700458E-011
 call CALCTMAT
 call CALCTMAT
 Born           0  1.819059064523787E-002
 Born           1  1.814975351687359E-002
 Born           2  4.094798112969772E-005
 Born           3  4.653466068867102E-008
 Born           4  3.180703909700458E-011
 call CALCTMAT
 call CALCTMAT
 Born           0  1.819059064523787E-002
 Born           1  1.814975351687359E-002
 Born           2  4.094798112969772E-005
 Born           3  4.653466068867102E-008
 Born           4  3.180703909700458E-011
 call CALCTMAT
 call CALCTMAT
 Born           0  1.819059064523787E-002
 Born           1  1.814975351687359E-002
 Born           2  4.094798112969772E-005
 Born           3  4.653466068867102E-008
 Born           4  3.180703909700458E-011
 call CALCTMAT
 call CALCTMAT
 Born           0  1.819059064523787E-002
 Born           1  1.814975351687359E-002
 Born           2  4.094798112969772E-005
 Born           3  4.653466068867102E-008
 Born           4  3.180703909700458E-011
 call CALCTMAT
 call CALCTMAT
 Born           0  1.819059064523787E-002
 Born           1  1.814975351687359E-002
 Born           2  4.094798112969772E-005
 Born           3  4.653466068867102E-008
 Born           4  3.180703909700458E-011
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   146.575086423216     
 Born           1  1.814975351687359E-002
 Born           2  4.094798112969772E-005
 Born           3  4.653466068867102E-008
 Born           4  3.180703909700458E-011
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0  1.819059064523787E-002
 Born           1  1.814975351687359E-002
 Born           2  4.094798112969772E-005
 Born           3  4.653466068867102E-008
 Born           4  3.180703909700458E-011
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0  1.819059064523787E-002
 Born           1  1.814975351687359E-002
 Born           2  4.094798112969772E-005
 Born           3  4.653466068867102E-008
 Born           4  3.180703909700458E-011
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0  1.819059064523787E-002
 Born           1  1.814975351687359E-002
 Born           2  4.094798112969772E-005
 Born           3  4.653466068867102E-008
 Born           4  3.180703909700458E-011
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0  1.819059064523787E-002
 Born           1  1.814975351687359E-002
 Born           2  4.094798112969772E-005
 Born           3  4.653466068867102E-008
 Born           4  3.180703909700458E-011
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0  1.819059064523787E-002
 Born           1  1.814975351687359E-002
 Born           2  4.094798112969772E-005
 Born           3  4.653466068867102E-008
 Born           4  3.180703909700458E-011
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0  1.819059064523787E-002
 Born           1  1.814975351687359E-002
 Born           2  4.094798112969772E-005
 Born           3  4.653466068867102E-008
 Born           4  3.180703909700458E-011
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0  1.819059064523787E-002
 Born           1  1.814975351687359E-002
 Born           2  4.094798112969772E-005
 Born           3  4.653466068867102E-008
 Born           4  3.180703909700458E-011
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0  1.819059064523787E-002
 Born           1  1.814975351687359E-002
 Born           2  4.094798112969772E-005
 Born           3  4.653466068867102E-008
 Born           4  3.180703909700458E-011
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0  1.819059064523787E-002
 Born           1  1.814975351687359E-002
 Born           2  4.094798112969772E-005
 Born           3  4.653466068867102E-008
 Born           4  3.180703909700458E-011
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0  1.819059064523787E-002
 Born           1  1.814975351687359E-002
 Born           2  4.094798112969772E-005
 Born           3  4.653466068867102E-008
 Born           4  3.180703909700458E-011
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0  1.819059064523787E-002
 Born           1  1.814975351687359E-002
 Born           2  4.094798112969772E-005
 Born           3  4.653466068867102E-008
 Born           4  3.180703909700458E-011
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0  1.819059064523787E-002
 Born           1  1.814975351687359E-002
 Born           2  4.094798112969772E-005
 Born           3  4.653466068867102E-008
 Born           4  3.180703909700458E-011
 end RHOVAL
 [energyloop] Energy ie=          41
 call CALCTMAT
 Born           0   45.2119678093093     
 Born           1  1.910680963376249E-002
 Born           2  4.336627170010163E-005
 Born           3  4.936018628202413E-008
 Born           4  3.376810171080530E-011
 call CALCTMAT
 call CALCTMAT
 Born           0  1.915013869479992E-002
 Born           1  1.910680963376249E-002
 Born           2  4.336627170010163E-005
 Born           3  4.936018628202413E-008
 Born           4  3.376810171080530E-011
 call CALCTMAT
 call CALCTMAT
 Born           0  1.915013869479992E-002
 Born           1  1.910680963376249E-002
 Born           2  4.336627170010163E-005
 Born           3  4.936018628202413E-008
 Born           4  3.376810171080530E-011
 call CALCTMAT
 call CALCTMAT
 Born           0  1.915013869479992E-002
 Born           1  1.910680963376249E-002
 Born           2  4.336627170010163E-005
 Born           3  4.936018628202413E-008
 Born           4  3.376810171080530E-011
 call CALCTMAT
 call CALCTMAT
 Born           0  1.915013869479992E-002
 Born           1  1.910680963376249E-002
 Born           2  4.336627170010163E-005
 Born           3  4.936018628202413E-008
 Born           4  3.376810171080530E-011
 call CALCTMAT
 call CALCTMAT
 Born           0  1.915013869479992E-002
 Born           1  1.910680963376249E-002
 Born           2  4.336627170010163E-005
 Born           3  4.936018628202413E-008
 Born           4  3.376810171080530E-011
 call CALCTMAT
 call CALCTMAT
 Born           0  1.915013869479992E-002
 Born           1  1.910680963376249E-002
 Born           2  4.336627170010163E-005
 Born           3  4.936018628202413E-008
 Born           4  3.376810171080530E-011
 call CALCTMAT
 call CALCTMAT
 Born           0  1.915013869479992E-002
 Born           1  1.910680963376249E-002
 Born           2  4.336627170010163E-005
 Born           3  4.936018628202413E-008
 Born           4  3.376810171080530E-011
 call CALCTMAT
 call CALCTMAT
 Born           0  1.915013869479992E-002
 Born           1  1.910680963376249E-002
 Born           2  4.336627170010163E-005
 Born           3  4.936018628202413E-008
 Born           4  3.376810171080530E-011
 call CALCTMAT
 call CALCTMAT
 Born           0  1.915013869479992E-002
 Born           1  1.910680963376249E-002
 Born           2  4.336627170010163E-005
 Born           3  4.936018628202413E-008
 Born           4  3.376810171080530E-011
 call CALCTMAT
 call CALCTMAT
 Born           0  1.915013869479992E-002
 Born           1  1.910680963376249E-002
 Born           2  4.336627170010163E-005
 Born           3  4.936018628202413E-008
 Born           4  3.376810171080530E-011
 call CALCTMAT
 call CALCTMAT
 Born           0  1.915013869479992E-002
 Born           1  1.910680963376249E-002
 Born           2  4.336627170010163E-005
 Born           3  4.936018628202413E-008
 Born           4  3.376810171080530E-011
 call CALCTMAT
 call CALCTMAT
 Born           0  1.915013869479992E-002
 Born           1  1.910680963376249E-002
 Born           2  4.336627170010163E-005
 Born           3  4.936018628202413E-008
 Born           4  3.376810171080530E-011
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   112.218627638515     
 Born           1  1.910680963376249E-002
 Born           2  4.336627170010163E-005
 Born           3  4.936018628202413E-008
 Born           4  3.376810171080530E-011
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0  1.915013869479992E-002
 Born           1  1.910680963376249E-002
 Born           2  4.336627170010163E-005
 Born           3  4.936018628202413E-008
 Born           4  3.376810171080530E-011
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0  1.915013869479992E-002
 Born           1  1.910680963376249E-002
 Born           2  4.336627170010163E-005
 Born           3  4.936018628202413E-008
 Born           4  3.376810171080530E-011
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0  1.915013869479992E-002
 Born           1  1.910680963376249E-002
 Born           2  4.336627170010163E-005
 Born           3  4.936018628202413E-008
 Born           4  3.376810171080530E-011
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0  1.915013869479992E-002
 Born           1  1.910680963376249E-002
 Born           2  4.336627170010163E-005
 Born           3  4.936018628202413E-008
 Born           4  3.376810171080530E-011
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0  1.915013869479992E-002
 Born           1  1.910680963376249E-002
 Born           2  4.336627170010163E-005
 Born           3  4.936018628202413E-008
 Born           4  3.376810171080530E-011
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0  1.915013869479992E-002
 Born           1  1.910680963376249E-002
 Born           2  4.336627170010163E-005
 Born           3  4.936018628202413E-008
 Born           4  3.376810171080530E-011
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0  1.915013869479992E-002
 Born           1  1.910680963376249E-002
 Born           2  4.336627170010163E-005
 Born           3  4.936018628202413E-008
 Born           4  3.376810171080530E-011
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0  1.915013869479992E-002
 Born           1  1.910680963376249E-002
 Born           2  4.336627170010163E-005
 Born           3  4.936018628202413E-008
 Born           4  3.376810171080530E-011
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0  1.915013869479992E-002
 Born           1  1.910680963376249E-002
 Born           2  4.336627170010163E-005
 Born           3  4.936018628202413E-008
 Born           4  3.376810171080530E-011
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0  1.915013869479992E-002
 Born           1  1.910680963376249E-002
 Born           2  4.336627170010163E-005
 Born           3  4.936018628202413E-008
 Born           4  3.376810171080530E-011
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0  1.915013869479992E-002
 Born           1  1.910680963376249E-002
 Born           2  4.336627170010163E-005
 Born           3  4.936018628202413E-008
 Born           4  3.376810171080530E-011
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0  1.915013869479992E-002
 Born           1  1.910680963376249E-002
 Born           2  4.336627170010163E-005
 Born           3  4.936018628202413E-008
 Born           4  3.376810171080530E-011
 end RHOVAL
 [energyloop] Energy ie=          42
 call CALCTMAT
 Born           0   49.4214926920900     
 Born           1  1.991573972688480E-002
 Born           2  4.538759559604092E-005
 Born           3  5.171667339428333E-008
 Born           4  3.539110448712687E-011
 call CALCTMAT
 call CALCTMAT
 Born           0  1.996114609203874E-002
 Born           1  1.991573972688480E-002
 Born           2  4.538759559604092E-005
 Born           3  5.171667339428333E-008
 Born           4  3.539110448712687E-011
 call CALCTMAT
 call CALCTMAT
 Born           0  1.996114609203874E-002
 Born           1  1.991573972688480E-002
 Born           2  4.538759559604092E-005
 Born           3  5.171667339428333E-008
 Born           4  3.539110448712687E-011
 call CALCTMAT
 call CALCTMAT
 Born           0  1.996114609203874E-002
 Born           1  1.991573972688480E-002
 Born           2  4.538759559604092E-005
 Born           3  5.171667339428333E-008
 Born           4  3.539110448712687E-011
 call CALCTMAT
 call CALCTMAT
 Born           0  1.996114609203874E-002
 Born           1  1.991573972688480E-002
 Born           2  4.538759559604092E-005
 Born           3  5.171667339428333E-008
 Born           4  3.539110448712687E-011
 call CALCTMAT
 call CALCTMAT
 Born           0  1.996114609203874E-002
 Born           1  1.991573972688480E-002
 Born           2  4.538759559604092E-005
 Born           3  5.171667339428333E-008
 Born           4  3.539110448712687E-011
 call CALCTMAT
 call CALCTMAT
 Born           0  1.996114609203874E-002
 Born           1  1.991573972688480E-002
 Born           2  4.538759559604092E-005
 Born           3  5.171667339428333E-008
 Born           4  3.539110448712687E-011
 call CALCTMAT
 call CALCTMAT
 Born           0  1.996114609203874E-002
 Born           1  1.991573972688480E-002
 Born           2  4.538759559604092E-005
 Born           3  5.171667339428333E-008
 Born           4  3.539110448712687E-011
 call CALCTMAT
 call CALCTMAT
 Born           0  1.996114609203874E-002
 Born           1  1.991573972688480E-002
 Born           2  4.538759559604092E-005
 Born           3  5.171667339428333E-008
 Born           4  3.539110448712687E-011
 call CALCTMAT
 call CALCTMAT
 Born           0  1.996114609203874E-002
 Born           1  1.991573972688480E-002
 Born           2  4.538759559604092E-005
 Born           3  5.171667339428333E-008
 Born           4  3.539110448712687E-011
 call CALCTMAT
 call CALCTMAT
 Born           0  1.996114609203874E-002
 Born           1  1.991573972688480E-002
 Born           2  4.538759559604092E-005
 Born           3  5.171667339428333E-008
 Born           4  3.539110448712687E-011
 call CALCTMAT
 call CALCTMAT
 Born           0  1.996114609203874E-002
 Born           1  1.991573972688480E-002
 Born           2  4.538759559604092E-005
 Born           3  5.171667339428333E-008
 Born           4  3.539110448712687E-011
 call CALCTMAT
 call CALCTMAT
 Born           0  1.996114609203874E-002
 Born           1  1.991573972688480E-002
 Born           2  4.538759559604092E-005
 Born           3  5.171667339428333E-008
 Born           4  3.539110448712687E-011
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   73.6204043485122     
 Born           1  1.991573972688480E-002
 Born           2  4.538759559604092E-005
 Born           3  5.171667339428333E-008
 Born           4  3.539110448712687E-011
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0  1.996114609203874E-002
 Born           1  1.991573972688480E-002
 Born           2  4.538759559604092E-005
 Born           3  5.171667339428333E-008
 Born           4  3.539110448712687E-011
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0  1.996114609203874E-002
 Born           1  1.991573972688480E-002
 Born           2  4.538759559604092E-005
 Born           3  5.171667339428333E-008
 Born           4  3.539110448712687E-011
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0  1.996114609203874E-002
 Born           1  1.991573972688480E-002
 Born           2  4.538759559604092E-005
 Born           3  5.171667339428333E-008
 Born           4  3.539110448712687E-011
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0  1.996114609203874E-002
 Born           1  1.991573972688480E-002
 Born           2  4.538759559604092E-005
 Born           3  5.171667339428333E-008
 Born           4  3.539110448712687E-011
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0  1.996114609203874E-002
 Born           1  1.991573972688480E-002
 Born           2  4.538759559604092E-005
 Born           3  5.171667339428333E-008
 Born           4  3.539110448712687E-011
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0  1.996114609203874E-002
 Born           1  1.991573972688480E-002
 Born           2  4.538759559604092E-005
 Born           3  5.171667339428333E-008
 Born           4  3.539110448712687E-011
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0  1.996114609203874E-002
 Born           1  1.991573972688480E-002
 Born           2  4.538759559604092E-005
 Born           3  5.171667339428333E-008
 Born           4  3.539110448712687E-011
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0  1.996114609203874E-002
 Born           1  1.991573972688480E-002
 Born           2  4.538759559604092E-005
 Born           3  5.171667339428333E-008
 Born           4  3.539110448712687E-011
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0  1.996114609203874E-002
 Born           1  1.991573972688480E-002
 Born           2  4.538759559604092E-005
 Born           3  5.171667339428333E-008
 Born           4  3.539110448712687E-011
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0  1.996114609203874E-002
 Born           1  1.991573972688480E-002
 Born           2  4.538759559604092E-005
 Born           3  5.171667339428333E-008
 Born           4  3.539110448712687E-011
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0  1.996114609203874E-002
 Born           1  1.991573972688480E-002
 Born           2  4.538759559604092E-005
 Born           3  5.171667339428333E-008
 Born           4  3.539110448712687E-011
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0  1.996114609203874E-002
 Born           1  1.991573972688480E-002
 Born           2  4.538759559604092E-005
 Born           3  5.171667339428333E-008
 Born           4  3.539110448712687E-011
 end RHOVAL
 [energyloop] Energy ie=          43
 call CALCTMAT
 Born           0   52.7831067938861     
 Born           1  2.045641088991560E-002
 Born           2  4.671717974459264E-005
 Born           3  5.326185074172452E-008
 Born           4  3.645962693897034E-011
 call CALCTMAT
 call CALCTMAT
 Born           0  2.050317760269906E-002
 Born           1  2.045641088991560E-002
 Born           2  4.671717974459264E-005
 Born           3  5.326185074172452E-008
 Born           4  3.645962693897034E-011
 call CALCTMAT
 call CALCTMAT
 Born           0  2.050317760269906E-002
 Born           1  2.045641088991560E-002
 Born           2  4.671717974459264E-005
 Born           3  5.326185074172452E-008
 Born           4  3.645962693897034E-011
 call CALCTMAT
 call CALCTMAT
 Born           0  2.050317760269906E-002
 Born           1  2.045641088991560E-002
 Born           2  4.671717974459264E-005
 Born           3  5.326185074172452E-008
 Born           4  3.645962693897034E-011
 call CALCTMAT
 call CALCTMAT
 Born           0  2.050317760269906E-002
 Born           1  2.045641088991560E-002
 Born           2  4.671717974459264E-005
 Born           3  5.326185074172452E-008
 Born           4  3.645962693897034E-011
 call CALCTMAT
 call CALCTMAT
 Born           0  2.050317760269906E-002
 Born           1  2.045641088991560E-002
 Born           2  4.671717974459264E-005
 Born           3  5.326185074172452E-008
 Born           4  3.645962693897034E-011
 call CALCTMAT
 call CALCTMAT
 Born           0  2.050317760269906E-002
 Born           1  2.045641088991560E-002
 Born           2  4.671717974459264E-005
 Born           3  5.326185074172452E-008
 Born           4  3.645962693897034E-011
 call CALCTMAT
 call CALCTMAT
 Born           0  2.050317760269906E-002
 Born           1  2.045641088991560E-002
 Born           2  4.671717974459264E-005
 Born           3  5.326185074172452E-008
 Born           4  3.645962693897034E-011
 call CALCTMAT
 call CALCTMAT
 Born           0  2.050317760269906E-002
 Born           1  2.045641088991560E-002
 Born           2  4.671717974459264E-005
 Born           3  5.326185074172452E-008
 Born           4  3.645962693897034E-011
 call CALCTMAT
 call CALCTMAT
 Born           0  2.050317760269906E-002
 Born           1  2.045641088991560E-002
 Born           2  4.671717974459264E-005
 Born           3  5.326185074172452E-008
 Born           4  3.645962693897034E-011
 call CALCTMAT
 call CALCTMAT
 Born           0  2.050317760269906E-002
 Born           1  2.045641088991560E-002
 Born           2  4.671717974459264E-005
 Born           3  5.326185074172452E-008
 Born           4  3.645962693897034E-011
 call CALCTMAT
 call CALCTMAT
 Born           0  2.050317760269906E-002
 Born           1  2.045641088991560E-002
 Born           2  4.671717974459264E-005
 Born           3  5.326185074172452E-008
 Born           4  3.645962693897034E-011
 call CALCTMAT
 call CALCTMAT
 Born           0  2.050317760269906E-002
 Born           1  2.045641088991560E-002
 Born           2  4.671717974459264E-005
 Born           3  5.326185074172452E-008
 Born           4  3.645962693897034E-011
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   46.5290431804412     
 Born           1  2.045641088991560E-002
 Born           2  4.671717974459264E-005
 Born           3  5.326185074172452E-008
 Born           4  3.645962693897034E-011
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0  2.050317760269906E-002
 Born           1  2.045641088991560E-002
 Born           2  4.671717974459264E-005
 Born           3  5.326185074172452E-008
 Born           4  3.645962693897034E-011
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0  2.050317760269906E-002
 Born           1  2.045641088991560E-002
 Born           2  4.671717974459264E-005
 Born           3  5.326185074172452E-008
 Born           4  3.645962693897034E-011
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0  2.050317760269906E-002
 Born           1  2.045641088991560E-002
 Born           2  4.671717974459264E-005
 Born           3  5.326185074172452E-008
 Born           4  3.645962693897034E-011
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0  2.050317760269906E-002
 Born           1  2.045641088991560E-002
 Born           2  4.671717974459264E-005
 Born           3  5.326185074172452E-008
 Born           4  3.645962693897034E-011
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0  2.050317760269906E-002
 Born           1  2.045641088991560E-002
 Born           2  4.671717974459264E-005
 Born           3  5.326185074172452E-008
 Born           4  3.645962693897034E-011
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0  2.050317760269906E-002
 Born           1  2.045641088991560E-002
 Born           2  4.671717974459264E-005
 Born           3  5.326185074172452E-008
 Born           4  3.645962693897034E-011
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0  2.050317760269906E-002
 Born           1  2.045641088991560E-002
 Born           2  4.671717974459264E-005
 Born           3  5.326185074172452E-008
 Born           4  3.645962693897034E-011
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0  2.050317760269906E-002
 Born           1  2.045641088991560E-002
 Born           2  4.671717974459264E-005
 Born           3  5.326185074172452E-008
 Born           4  3.645962693897034E-011
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0  2.050317760269906E-002
 Born           1  2.045641088991560E-002
 Born           2  4.671717974459264E-005
 Born           3  5.326185074172452E-008
 Born           4  3.645962693897034E-011
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0  2.050317760269906E-002
 Born           1  2.045641088991560E-002
 Born           2  4.671717974459264E-005
 Born           3  5.326185074172452E-008
 Born           4  3.645962693897034E-011
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0  2.050317760269906E-002
 Born           1  2.045641088991560E-002
 Born           2  4.671717974459264E-005
 Born           3  5.326185074172452E-008
 Born           4  3.645962693897034E-011
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0  2.050317760269906E-002
 Born           1  2.045641088991560E-002
 Born           2  4.671717974459264E-005
 Born           3  5.326185074172452E-008
 Born           4  3.645962693897034E-011
 end RHOVAL
02.05.2018 16:34:28:  <<<<<<<<<<<<<<<<<<<  end energyloop <<<<<<<<<<<<<<<<<<< 
02.05.2018 16:34:28:  >>>>>>>>>>>>>>>>>>>>>  WRMOMS >>>>>>>>>>>>>>>>>>>>> 
 
############################################
        l-decomposed valence charges
############################################
 
   ATOM        Ne         
   ========================== 
      1   s =  0.70326287
          p =  0.74547339
          d =  9.55348615
          ns   9.55348615
          ------------------- 
          TOT 10.99999290
   ========================== 
      2   s =  0.70326287
          p =  0.74547339
          d =  9.55348615
          ns   9.55348615
          ------------------- 
          TOT 10.99999290
   ========================== 
      3   s =  0.70326287
          p =  0.74547339
          d =  9.55348615
          ns   9.55348615
          ------------------- 
          TOT 10.99999290
   ========================== 
      4   s =  0.70326287
          p =  0.74547339
          d =  9.55348615
          ns   9.55348615
          ------------------- 
          TOT 10.99999290
   ========================== 
      5   s =  0.70326287
          p =  0.74547339
          d =  9.55348615
          ns   9.55348615
          ------------------- 
          TOT 10.99999290
   ========================== 
      6   s =  0.70326287
          p =  0.74547339
          d =  9.55348615
          ns   9.55348615
          ------------------- 
          TOT 10.99999290
   ========================== 
      7   s =  0.70326287
          p =  0.74547339
          d =  9.55348615
          ns   9.55348615
          ------------------- 
          TOT 10.99999290
   ========================== 
      8   s =  0.70326287
          p =  0.74547339
          d =  9.55348615
          ns   9.55348615
          ------------------- 
          TOT 10.99999290
   ========================== 
      9   s =  0.70326287
          p =  0.74547339
          d =  9.55348615
          ns   9.55348615
          ------------------- 
          TOT 10.99999290
   ========================== 
     10   s =  0.70326287
          p =  0.74547339
          d =  9.55348615
          ns   9.55348615
          ------------------- 
          TOT 10.99999290
   ========================== 
     11   s =  0.70326287
          p =  0.74547339
          d =  9.55348615
          ns   9.55348615
          ------------------- 
          TOT 10.99999290
   ========================== 
     12   s =  0.70326287
          p =  0.74547339
          d =  9.55348615
          ns   9.55348615
          ------------------- 
          TOT 10.99999290
   ========================== 
     13   s =  0.70326287
          p =  0.74547339
          d =  9.55348615
          ns   9.55348615
          ------------------- 
          TOT 10.99999290
 
############################################
 
02.05.2018 16:34:28:  <<<<<<<<<<<<<<<<<<<  end WRMOMS <<<<<<<<<<<<<<<<<<< 
02.05.2018 16:34:28:  >>>>>>>>>>>>>>>>>>>>> rhocore >>>>>>>>>>>>>>>>>>>>>
 ----------------------------------------------------
 -------           MODULE RHOCORE             -------
 ----------------------------------------------------
 ATOM           1
    nuclear charge   29.000000         core charge =    18.000000
 ATOM           2
    nuclear charge   29.000000         core charge =    18.000000
 ATOM           3
    nuclear charge   29.000000         core charge =    18.000000
 ATOM           4
    nuclear charge   29.000000         core charge =    18.000000
 ATOM           5
    nuclear charge   29.000000         core charge =    18.000000
 ATOM           6
    nuclear charge   29.000000         core charge =    18.000000
 ATOM           7
    nuclear charge   29.000000         core charge =    18.000000
 ATOM           8
    nuclear charge   29.000000         core charge =    18.000000
 ATOM           9
    nuclear charge   29.000000         core charge =    18.000000
 ATOM          10
    nuclear charge   29.000000         core charge =    18.000000
 ATOM          11
    nuclear charge   29.000000         core charge =    18.000000
 ATOM          12
    nuclear charge   29.000000         core charge =    18.000000
 ATOM          13
    nuclear charge   29.000000         core charge =    18.000000
02.05.2018 16:34:28:  <<<<<<<<<<<<<<<<<<< end rhocore <<<<<<<<<<<<<<<<<<<
02.05.2018 16:34:28:  >>>>>>>>>>>>>>>>>>>>> rhototb >>>>>>>>>>>>>>>>>>>>>
  Atom    1 charge in wigner seitz cell =   28.999993
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   1 charge neutrality in unit cell =    -0.000007
 
  Atom    2 charge in wigner seitz cell =   28.999993
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   1 charge neutrality in unit cell =    -0.000007
 
  Atom    3 charge in wigner seitz cell =   28.999993
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   1 charge neutrality in unit cell =    -0.000007
 
  Atom    4 charge in wigner seitz cell =   28.999993
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   1 charge neutrality in unit cell =    -0.000007
 
  Atom    5 charge in wigner seitz cell =   28.999993
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   1 charge neutrality in unit cell =    -0.000007
 
  Atom    6 charge in wigner seitz cell =   28.999993
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   1 charge neutrality in unit cell =    -0.000007
 
  Atom    7 charge in wigner seitz cell =   28.999993
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   1 charge neutrality in unit cell =    -0.000007
 
  Atom    8 charge in wigner seitz cell =   28.999993
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   1 charge neutrality in unit cell =    -0.000007
 
  Atom    9 charge in wigner seitz cell =   28.999993
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   1 charge neutrality in unit cell =    -0.000007
 
  Atom   10 charge in wigner seitz cell =   28.999993
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   1 charge neutrality in unit cell =    -0.000007
 
  Atom   11 charge in wigner seitz cell =   28.999993
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   1 charge neutrality in unit cell =    -0.000007
 
  Atom   12 charge in wigner seitz cell =   28.999993
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   1 charge neutrality in unit cell =    -0.000007
 
  Atom   13 charge in wigner seitz cell =   28.999993
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   1 charge neutrality in unit cell =    -0.000007
 
                    TOTAL mag. moment in unit cell =     0.000000
02.05.2018 16:34:28:  <<<<<<<<<<<<<<<<<<< end rhototb <<<<<<<<<<<<<<<<<<<
02.05.2018 16:34:28:  >>>>>>>>>>>>>>>>>>>>> vintras >>>>>>>>>>>>>>>>>>>>>
02.05.2018 16:34:28:  <<<<<<<<<<<<<<<<<<< end vintras <<<<<<<<<<<<<<<<<<<
02.05.2018 16:34:28:  >>>>>>>>>>>>>>>>>>>>> vinters2010 >>>>>>>>>>>>>>>>>>>>> 
02.05.2018 16:34:28:  <<<<<<<<<<<<<<<<<<< end vinters2010 <<<<<<<<<<<<<<<<<<<
02.05.2018 16:34:28:  >>>>>>>>>>>>>>>>>>>>> total energy >>>>>>>>>>>>>>>>>>>>>
02.05.2018 16:34:28:  >>>>>>>>>>>>>>>>>>>>> total energy >>>>>>>>>>>>>>>>>>>>>
02.05.2018 16:34:28:  >>>>>>>>>>>>>>>>>>>>> vxcdrv >>>>>>>>>>>>>>>>>>>>>
  SPHERE : read LEBEDEV mesh
 SPHERE for GGA: read LEBEDEV mesh
02.05.2018 16:34:29:  <<<<<<<<<<<<<<<<<<< end vxcdrv <<<<<<<<<<<<<<<<<<<
02.05.2018 16:34:29:  >>>>>>>>>>>>>>>>>>>>> shift >>>>>>>>>>>>>>>>>>>>>
02.05.2018 16:34:29:  <<<<<<<<<<<<<<<<<<< end shift <<<<<<<<<<<<<<<<<<<
02.05.2018 16:34:29:  >>>>>>>>>>>>>>>>>>>>> convoldrv >>>>>>>>>>>>>>>>>>>>>
02.05.2018 16:34:29:  <<<<<<<<<<<<<<<<<<< end convoldrv <<<<<<<<<<<<<<<<<<<
02.05.2018 16:34:29:  >>>>>>>>>>>>>>>>>>>>> mixstr >>>>>>>>>>>>>>>>>>>>>
      rms-error for atom  1 :v+ + v- =  2.8353D-05
      rms-error non spherical contribution for atom   1 :v+ + v- =  3.8872D-06
      rms-error for atom  2 :v+ + v- =  2.2917D-05
      rms-error non spherical contribution for atom   2 :v+ + v- =  3.9836D-06
      rms-error for atom  3 :v+ + v- =  2.2917D-05
      rms-error non spherical contribution for atom   3 :v+ + v- =  3.9836D-06
      rms-error for atom  4 :v+ + v- =  2.2917D-05
      rms-error non spherical contribution for atom   4 :v+ + v- =  3.9836D-06
      rms-error for atom  5 :v+ + v- =  2.2917D-05
      rms-error non spherical contribution for atom   5 :v+ + v- =  3.9836D-06
      rms-error for atom  6 :v+ + v- =  2.2917D-05
      rms-error non spherical contribution for atom   6 :v+ + v- =  3.9836D-06
      rms-error for atom  7 :v+ + v- =  2.2917D-05
      rms-error non spherical contribution for atom   7 :v+ + v- =  3.9836D-06
      rms-error for atom  8 :v+ + v- =  2.2917D-05
      rms-error non spherical contribution for atom   8 :v+ + v- =  3.9836D-06
      rms-error for atom  9 :v+ + v- =  2.2917D-05
      rms-error non spherical contribution for atom   9 :v+ + v- =  3.9836D-06
      rms-error for atom 10 :v+ + v- =  2.2917D-05
      rms-error non spherical contribution for atom  10 :v+ + v- =  3.9836D-06
      rms-error for atom 11 :v+ + v- =  2.2917D-05
      rms-error non spherical contribution for atom  11 :v+ + v- =  3.9836D-06
      rms-error for atom 12 :v+ + v- =  2.2917D-05
      rms-error non spherical contribution for atom  12 :v+ + v- =  3.9836D-06
      rms-error for atom 13 :v+ + v- =  2.2917D-05
      rms-error non spherical contribution for atom  13 :v+ + v- =  3.9836D-06
      ITERATION   1 average rms-error : v+ + v- =  2.3716D-05
02.05.2018 16:34:29:  <<<<<<<<<<<<<<<<<<< end MIXSTR <<<<<<<<<<<<<<<<<<<
02.05.2018 16:34:29:  >>>>>>>>>>>>>>>>>>>>> copy pot >>>>>>>>>>>>>>>>>>>>>
 cutting pot. ispin           1 iatom           1 ilm           2 rms
  2.182707633879282E-016
 cutting pot. ispin           1 iatom           1 ilm           3 rms
  5.844088511327905E-018
 cutting pot. ispin           1 iatom           1 ilm           4 rms
  1.092021048410059E-016
 cutting pot. ispin           1 iatom           1 ilm           5 rms
  3.924036326963361E-018
 cutting pot. ispin           1 iatom           1 ilm           6 rms
  4.099801138120275E-018
 cutting pot. ispin           1 iatom           1 ilm           7 rms
  3.191052120412400E-015
 cutting pot. ispin           1 iatom           1 ilm           8 rms
  4.085454378948014E-018
 cutting pot. ispin           1 iatom           1 ilm           9 rms
  2.840230802634682E-017
 cutting pot. ispin           1 iatom           1 ilm          10 rms
  3.057325248813506E-017
 cutting pot. ispin           1 iatom           1 ilm          11 rms
  6.142776808700814E-018
 cutting pot. ispin           1 iatom           1 ilm          12 rms
  4.395023408127421E-017
 cutting pot. ispin           1 iatom           1 ilm          13 rms
  1.060923151118771E-017
 cutting pot. ispin           1 iatom           1 ilm          14 rms
  3.814748787845336E-017
 cutting pot. ispin           1 iatom           1 ilm          15 rms
  6.125847572779645E-017
 cutting pot. ispin           1 iatom           1 ilm          16 rms
  2.551995594577827E-017
 cutting pot. ispin           1 iatom           1 ilm          17 rms
  5.593256584488974E-018
 cutting pot. ispin           1 iatom           1 ilm          18 rms
  5.373323826539147E-018
 cutting pot. ispin           1 iatom           1 ilm          19 rms
  5.658625496648344E-018
 cutting pot. ispin           1 iatom           1 ilm          20 rms
  4.277119391780127E-018
 cutting pot. ispin           1 iatom           1 ilm          22 rms
  2.978027452123457E-018
 cutting pot. ispin           1 iatom           1 ilm          23 rms
  4.034402648119293E-017
 cutting pot. ispin           1 iatom           1 ilm          24 rms
  9.835834315429481E-018
 cutting pot. ispin           1 iatom           2 ilm           4 rms
  8.329841179861112E-017
 cutting pot. ispin           1 iatom           2 ilm           5 rms
  5.040788154918720E-017
 cutting pot. ispin           1 iatom           2 ilm           7 rms
  8.589447583157010E-009
 cutting pot. ispin           1 iatom           2 ilm           8 rms
  1.071762464672335E-016
 cutting pot. ispin           1 iatom           2 ilm           9 rms
  1.487735949478320E-008
 cutting pot. ispin           1 iatom           2 ilm          11 rms
  6.688790580405780E-018
 cutting pot. ispin           1 iatom           2 ilm          12 rms
  8.876225337539469E-008
 cutting pot. ispin           1 iatom           2 ilm          14 rms
  2.541740807459400E-017
 cutting pot. ispin           1 iatom           2 ilm          15 rms
  2.120411734850151E-008
 cutting pot. ispin           1 iatom           2 ilm          16 rms
  2.776459360583316E-017
 cutting pot. ispin           1 iatom           2 ilm          17 rms
  5.876504178466578E-018
 cutting pot. ispin           1 iatom           2 ilm          18 rms
  1.440395083985368E-008
 cutting pot. ispin           1 iatom           2 ilm          19 rms
  1.089340743781811E-017
 cutting pot. ispin           1 iatom           2 ilm          20 rms
  5.444181689233039E-009
 cutting pot. ispin           1 iatom           2 ilm          22 rms
  4.592983096197480E-018
 cutting pot. ispin           1 iatom           2 ilm          23 rms
  1.421050950457609E-008
 cutting pot. ispin           1 iatom           2 ilm          24 rms
  1.456225999672988E-017
 cutting pot. ispin           1 iatom           3 ilm           2 rms
  2.445526638207978E-016
 cutting pot. ispin           1 iatom           3 ilm           5 rms
  5.068473345588518E-017
 cutting pot. ispin           1 iatom           3 ilm           6 rms
  4.271161011487525E-017
 cutting pot. ispin           1 iatom           3 ilm           7 rms
  8.589447482904832E-009
 cutting pot. ispin           1 iatom           3 ilm           9 rms
  1.487735951807313E-008
 cutting pot. ispin           1 iatom           3 ilm          10 rms
  2.884328472783518E-017
 cutting pot. ispin           1 iatom           3 ilm          11 rms
  7.521842016255427E-018
 cutting pot. ispin           1 iatom           3 ilm          12 rms
  3.196760388616825E-017
 cutting pot. ispin           1 iatom           3 ilm          14 rms
  8.876225339981247E-008
 cutting pot. ispin           1 iatom           3 ilm          15 rms
  2.120411733289856E-008
 cutting pot. ispin           1 iatom           3 ilm          17 rms
  5.542852319513888E-018
 cutting pot. ispin           1 iatom           3 ilm          18 rms
  5.304034437666049E-018
 cutting pot. ispin           1 iatom           3 ilm          19 rms
  1.153801918567533E-017
 cutting pot. ispin           1 iatom           3 ilm          20 rms
  5.363829548153365E-018
 cutting pot. ispin           1 iatom           3 ilm          22 rms
  5.444181688990360E-009
 cutting pot. ispin           1 iatom           3 ilm          23 rms
  1.421050945794560E-008
 cutting pot. ispin           1 iatom           3 ilm          24 rms
  1.440395083964488E-008
 cutting pot. ispin           1 iatom           4 ilm           2 rms
  2.189979068896397E-016
 cutting pot. ispin           1 iatom           4 ilm           5 rms
  5.017508560851354E-017
 cutting pot. ispin           1 iatom           4 ilm           6 rms
  1.415653334151507E-017
 cutting pot. ispin           1 iatom           4 ilm           7 rms
  8.589447550201435E-009
 cutting pot. ispin           1 iatom           4 ilm           9 rms
  1.487735942362276E-008
 cutting pot. ispin           1 iatom           4 ilm          10 rms
  2.711049581022614E-017
 cutting pot. ispin           1 iatom           4 ilm          11 rms
  6.848141464220735E-018
 cutting pot. ispin           1 iatom           4 ilm          12 rms
  3.077466007149667E-017
 cutting pot. ispin           1 iatom           4 ilm          14 rms
  8.876225338592621E-008
 cutting pot. ispin           1 iatom           4 ilm          15 rms
  2.120411735933366E-008
 cutting pot. ispin           1 iatom           4 ilm          17 rms
  5.469715555144180E-018
 cutting pot. ispin           1 iatom           4 ilm          18 rms
  5.378142452491868E-018
 cutting pot. ispin           1 iatom           4 ilm          19 rms
  1.100442622211780E-017
 cutting pot. ispin           1 iatom           4 ilm          20 rms
  5.855663918715988E-018
 cutting pot. ispin           1 iatom           4 ilm          22 rms
  5.444181687035236E-009
 cutting pot. ispin           1 iatom           4 ilm          23 rms
  1.421050947254997E-008
 cutting pot. ispin           1 iatom           4 ilm          24 rms
  1.440395083416970E-008
 cutting pot. ispin           1 iatom           5 ilm           4 rms
  1.369274147240638E-016
 cutting pot. ispin           1 iatom           5 ilm           5 rms
  5.117397342234163E-017
 cutting pot. ispin           1 iatom           5 ilm           7 rms
  8.589447582964682E-009
 cutting pot. ispin           1 iatom           5 ilm           8 rms
  1.079324836520910E-016
 cutting pot. ispin           1 iatom           5 ilm           9 rms
  1.487735944362237E-008
 cutting pot. ispin           1 iatom           5 ilm          11 rms
  7.417395117325362E-018
 cutting pot. ispin           1 iatom           5 ilm          12 rms
  8.876225339421749E-008
 cutting pot. ispin           1 iatom           5 ilm          14 rms
  2.827612231082990E-017
 cutting pot. ispin           1 iatom           5 ilm          15 rms
  2.120411734293116E-008
 cutting pot. ispin           1 iatom           5 ilm          16 rms
  3.168667779627268E-017
 cutting pot. ispin           1 iatom           5 ilm          17 rms
  5.404191638210069E-018
 cutting pot. ispin           1 iatom           5 ilm          18 rms
  1.440395083428639E-008
 cutting pot. ispin           1 iatom           5 ilm          19 rms
  1.017229078308099E-017
 cutting pot. ispin           1 iatom           5 ilm          20 rms
  5.444181687320482E-009
 cutting pot. ispin           1 iatom           5 ilm          22 rms
  4.992589103230517E-018
 cutting pot. ispin           1 iatom           5 ilm          23 rms
  1.421050949809492E-008
 cutting pot. ispin           1 iatom           5 ilm          24 rms
  1.398814545682633E-017
 cutting pot. ispin           1 iatom           6 ilm           3 rms
  5.359659804095511E-017
 cutting pot. ispin           1 iatom           6 ilm           6 rms
  7.877972876149539E-018
 cutting pot. ispin           1 iatom           6 ilm           7 rms
  1.717889497033300E-008
 cutting pot. ispin           1 iatom           6 ilm           8 rms
  7.466533577420547E-018
 cutting pot. ispin           1 iatom           6 ilm           9 rms
  8.127558458340584E-017
 cutting pot. ispin           1 iatom           6 ilm          11 rms
  7.046351788870317E-018
 cutting pot. ispin           1 iatom           6 ilm          12 rms
  8.286128181393520E-008
 cutting pot. ispin           1 iatom           6 ilm          13 rms
  9.892389538648227E-018
 cutting pot. ispin           1 iatom           6 ilm          14 rms
  8.286128179854605E-008
 cutting pot. ispin           1 iatom           6 ilm          15 rms
  4.681065230275482E-018
 cutting pot. ispin           1 iatom           6 ilm          17 rms
  5.934171591829852E-018
 cutting pot. ispin           1 iatom           6 ilm          18 rms
  3.293117030057929E-018
 cutting pot. ispin           1 iatom           6 ilm          19 rms
  1.539847116731539E-008
 cutting pot. ispin           1 iatom           6 ilm          20 rms
  5.181724021406438E-018
 cutting pot. ispin           1 iatom           6 ilm          22 rms
  3.758407855007890E-018
 cutting pot. ispin           1 iatom           6 ilm          23 rms
  4.577989108960422E-017
 cutting pot. ispin           1 iatom           6 ilm          24 rms
  5.475702747687035E-018
 cutting pot. ispin           1 iatom           7 ilm           3 rms
  1.079350444996099E-016
 cutting pot. ispin           1 iatom           7 ilm           6 rms
  5.086209012360769E-017
 cutting pot. ispin           1 iatom           7 ilm           7 rms
  1.717889497105660E-008
 cutting pot. ispin           1 iatom           7 ilm           8 rms
  4.021023055925614E-018
 cutting pot. ispin           1 iatom           7 ilm           9 rms
  2.350598548694815E-017
 cutting pot. ispin           1 iatom           7 ilm          11 rms
  6.450772904675289E-018
 cutting pot. ispin           1 iatom           7 ilm          12 rms
  8.286128179798134E-008
 cutting pot. ispin           1 iatom           7 ilm          13 rms
  1.666206887625774E-017
 cutting pot. ispin           1 iatom           7 ilm          14 rms
  8.286128180894729E-008
 cutting pot. ispin           1 iatom           7 ilm          15 rms
  1.188559719379768E-017
 cutting pot. ispin           1 iatom           7 ilm          17 rms
  6.236055191936251E-018
 cutting pot. ispin           1 iatom           7 ilm          18 rms
  6.761392603858148E-018
 cutting pot. ispin           1 iatom           7 ilm          19 rms
  1.539847115531468E-008
 cutting pot. ispin           1 iatom           7 ilm          20 rms
  6.476371221838739E-018
 cutting pot. ispin           1 iatom           7 ilm          22 rms
  3.673585715406546E-018
 cutting pot. ispin           1 iatom           7 ilm          23 rms
  3.753020897676450E-017
 cutting pot. ispin           1 iatom           7 ilm          24 rms
  5.431495974683499E-018
 cutting pot. ispin           1 iatom           8 ilm           3 rms
  6.275882074554196E-018
 cutting pot. ispin           1 iatom           8 ilm           6 rms
  5.716180161963539E-018
 cutting pot. ispin           1 iatom           8 ilm           7 rms
  1.717889491100841E-008
 cutting pot. ispin           1 iatom           8 ilm           8 rms
  4.623021073962762E-018
 cutting pot. ispin           1 iatom           8 ilm           9 rms
  2.879691579879304E-017
 cutting pot. ispin           1 iatom           8 ilm          11 rms
  6.807417127591016E-018
 cutting pot. ispin           1 iatom           8 ilm          12 rms
  8.286128183095379E-008
 cutting pot. ispin           1 iatom           8 ilm          13 rms
  1.014761891081200E-017
 cutting pot. ispin           1 iatom           8 ilm          14 rms
  8.286128182122669E-008
 cutting pot. ispin           1 iatom           8 ilm          15 rms
  1.613996943469612E-017
 cutting pot. ispin           1 iatom           8 ilm          17 rms
  5.495639143782229E-018
 cutting pot. ispin           1 iatom           8 ilm          18 rms
  3.331227938671716E-018
 cutting pot. ispin           1 iatom           8 ilm          19 rms
  1.539847115544482E-008
 cutting pot. ispin           1 iatom           8 ilm          20 rms
  5.723233044907993E-018
 cutting pot. ispin           1 iatom           8 ilm          22 rms
  3.137547784739411E-018
 cutting pot. ispin           1 iatom           8 ilm          23 rms
  4.207360788228706E-017
 cutting pot. ispin           1 iatom           8 ilm          24 rms
  3.851743880562915E-018
 cutting pot. ispin           1 iatom           9 ilm           3 rms
  6.247730963661820E-018
 cutting pot. ispin           1 iatom           9 ilm           6 rms
  4.195092280046967E-018
 cutting pot. ispin           1 iatom           9 ilm           7 rms
  1.717889498742727E-008
 cutting pot. ispin           1 iatom           9 ilm           8 rms
  5.804183437986847E-017
 cutting pot. ispin           1 iatom           9 ilm           9 rms
  4.655145242685757E-017
 cutting pot. ispin           1 iatom           9 ilm          11 rms
  6.599823949644258E-018
 cutting pot. ispin           1 iatom           9 ilm          12 rms
  8.286128181319565E-008
 cutting pot. ispin           1 iatom           9 ilm          13 rms
  1.059250345569976E-017
 cutting pot. ispin           1 iatom           9 ilm          14 rms
  8.286128182908395E-008
 cutting pot. ispin           1 iatom           9 ilm          15 rms
  4.035726351702172E-018
 cutting pot. ispin           1 iatom           9 ilm          17 rms
  4.961920901828487E-018
 cutting pot. ispin           1 iatom           9 ilm          18 rms
  2.841484492992720E-018
 cutting pot. ispin           1 iatom           9 ilm          19 rms
  1.539847115436178E-008
 cutting pot. ispin           1 iatom           9 ilm          20 rms
  5.841701775348142E-018
 cutting pot. ispin           1 iatom           9 ilm          22 rms
  3.393189604534966E-018
 cutting pot. ispin           1 iatom           9 ilm          23 rms
  3.142233047788132E-017
 cutting pot. ispin           1 iatom           9 ilm          24 rms
  8.649095599844414E-018
 cutting pot. ispin           1 iatom          10 ilm           4 rms
  1.095679405350081E-016
 cutting pot. ispin           1 iatom          10 ilm           5 rms
  5.718416054831099E-017
 cutting pot. ispin           1 iatom          10 ilm           7 rms
  8.589447599047317E-009
 cutting pot. ispin           1 iatom          10 ilm           8 rms
  1.150142581329100E-016
 cutting pot. ispin           1 iatom          10 ilm           9 rms
  1.487735948059610E-008
 cutting pot. ispin           1 iatom          10 ilm          11 rms
  8.068148740147714E-018
 cutting pot. ispin           1 iatom          10 ilm          12 rms
  8.876225340485048E-008
 cutting pot. ispin           1 iatom          10 ilm          14 rms
  1.861994264271608E-017
 cutting pot. ispin           1 iatom          10 ilm          15 rms
  2.120411734810874E-008
 cutting pot. ispin           1 iatom          10 ilm          16 rms
  2.698305739216703E-017
 cutting pot. ispin           1 iatom          10 ilm          17 rms
  5.742668870273675E-018
 cutting pot. ispin           1 iatom          10 ilm          18 rms
  1.440395083439355E-008
 cutting pot. ispin           1 iatom          10 ilm          19 rms
  1.206968191357568E-017
 cutting pot. ispin           1 iatom          10 ilm          20 rms
  5.444181685251312E-009
 cutting pot. ispin           1 iatom          10 ilm          22 rms
  5.882063454959873E-018
 cutting pot. ispin           1 iatom          10 ilm          23 rms
  1.421050950269904E-008
 cutting pot. ispin           1 iatom          10 ilm          24 rms
  1.532146576336964E-017
 cutting pot. ispin           1 iatom          11 ilm           2 rms
  2.172093586800773E-016
 cutting pot. ispin           1 iatom          11 ilm           5 rms
  5.798748500657465E-017
 cutting pot. ispin           1 iatom          11 ilm           6 rms
  5.324770638540941E-017
 cutting pot. ispin           1 iatom          11 ilm           7 rms
  8.589447551113661E-009
 cutting pot. ispin           1 iatom          11 ilm           9 rms
  1.487735953673347E-008
 cutting pot. ispin           1 iatom          11 ilm          10 rms
  2.489419289332987E-017
 cutting pot. ispin           1 iatom          11 ilm          11 rms
  7.922793717725229E-018
 cutting pot. ispin           1 iatom          11 ilm          12 rms
  2.311046969678176E-017
 cutting pot. ispin           1 iatom          11 ilm          14 rms
  8.876225340516106E-008
 cutting pot. ispin           1 iatom          11 ilm          15 rms
  2.120411733100171E-008
 cutting pot. ispin           1 iatom          11 ilm          17 rms
  5.314357688317553E-018
 cutting pot. ispin           1 iatom          11 ilm          18 rms
  6.670422699275166E-018
 cutting pot. ispin           1 iatom          11 ilm          19 rms
  1.181206265489376E-017
 cutting pot. ispin           1 iatom          11 ilm          20 rms
  5.572412928730883E-018
 cutting pot. ispin           1 iatom          11 ilm          22 rms
  5.444181686197693E-009
 cutting pot. ispin           1 iatom          11 ilm          23 rms
  1.421050946239448E-008
 cutting pot. ispin           1 iatom          11 ilm          24 rms
  1.440395083508684E-008
 cutting pot. ispin           1 iatom          12 ilm           2 rms
  2.159320893449742E-016
 cutting pot. ispin           1 iatom          12 ilm           5 rms
  5.703421591822546E-017
 cutting pot. ispin           1 iatom          12 ilm           6 rms
  4.512261460078996E-018
 cutting pot. ispin           1 iatom          12 ilm           7 rms
  8.589447554216885E-009
 cutting pot. ispin           1 iatom          12 ilm           9 rms
  1.487735939342233E-008
 cutting pot. ispin           1 iatom          12 ilm          10 rms
  2.502920545018466E-017
 cutting pot. ispin           1 iatom          12 ilm          11 rms
  7.972134123272679E-018
 cutting pot. ispin           1 iatom          12 ilm          12 rms
  2.311552870801708E-017
 cutting pot. ispin           1 iatom          12 ilm          14 rms
  8.876225338749764E-008
 cutting pot. ispin           1 iatom          12 ilm          15 rms
  2.120411734341989E-008
 cutting pot. ispin           1 iatom          12 ilm          17 rms
  5.783776082637889E-018
 cutting pot. ispin           1 iatom          12 ilm          18 rms
  5.242578959198815E-018
 cutting pot. ispin           1 iatom          12 ilm          19 rms
  1.215644837293716E-017
 cutting pot. ispin           1 iatom          12 ilm          20 rms
  4.947126504703233E-018
 cutting pot. ispin           1 iatom          12 ilm          22 rms
  5.444181686451657E-009
 cutting pot. ispin           1 iatom          12 ilm          23 rms
  1.421050945096464E-008
 cutting pot. ispin           1 iatom          12 ilm          24 rms
  1.440395083355729E-008
 cutting pot. ispin           1 iatom          13 ilm           4 rms
  1.085485284989964E-016
 cutting pot. ispin           1 iatom          13 ilm           5 rms
  5.900378854351368E-017
 cutting pot. ispin           1 iatom          13 ilm           7 rms
  8.589447521675721E-009
 cutting pot. ispin           1 iatom          13 ilm           8 rms
  1.146733584537564E-016
 cutting pot. ispin           1 iatom          13 ilm           9 rms
  1.487735942352113E-008
 cutting pot. ispin           1 iatom          13 ilm          11 rms
  6.998992570531662E-018
 cutting pot. ispin           1 iatom          13 ilm          12 rms
  8.876225341342551E-008
 cutting pot. ispin           1 iatom          13 ilm          14 rms
  1.495091302786317E-017
 cutting pot. ispin           1 iatom          13 ilm          15 rms
  2.120411732833824E-008
 cutting pot. ispin           1 iatom          13 ilm          16 rms
  1.414099384947571E-017
 cutting pot. ispin           1 iatom          13 ilm          17 rms
  5.730809024812981E-018
 cutting pot. ispin           1 iatom          13 ilm          18 rms
  1.440395083528906E-008
 cutting pot. ispin           1 iatom          13 ilm          19 rms
  1.166690458395086E-017
 cutting pot. ispin           1 iatom          13 ilm          20 rms
  5.444181687443790E-009
 cutting pot. ispin           1 iatom          13 ilm          22 rms
  5.226663317416961E-018
 cutting pot. ispin           1 iatom          13 ilm          23 rms
  1.421050947777347E-008
 cutting pot. ispin           1 iatom          13 ilm          24 rms
  1.544666676892021E-017
02.05.2018 16:34:29:  <<<<<<<<<<<<<<<<<<< end copy pot <<<<<<<<<<<<<<<<<<<
02.05.2018 16:34:29:  >>>>>>>>>>>>>>>>>>>>> rites >>>>>>>>>>>>>>>>>>>>>
02.05.2018 16:34:29:  <<<<<<<<<<<<<<<<<<< end rites <<<<<<<<<<<<<<<<<<<
02.05.2018 16:34:29:  >>>>>>>>>>>>>>>>>>>>> ETOTB1 >>>>>>>>>>>>>>>>>>>>>
================================ TOTAL ENERGIES ===============================

   Total energies atom   1
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1466.08520122 p =  -426.10413944

       valence  contribution :  s =    -0.28957171 p =    -0.20962696
                                d =    -1.90185160
                                ns      0.00061576
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1894.58977517
                                   band energy per atom :   -2.4004345126

     coulomb  contribution :   0   1423.32498391  1      0.00000000
                               2      0.00000000  3      0.00000000
                               4     -0.00022621
     --------------------------------------------------------------------
     tot. coulomb contribution :   1423.32475770

     ex.-cor. contribution :   0   -130.07914910  1      0.00000000
                               2      0.00000000  3      0.00000000
                               4      0.00110307
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.07804603

     eff. pot. contribution     :  -2710.47617687
     total double counting contribution                 :  -1417.22946520

   Total contribution of atom  1 = -3311.81924037
   Total energies atom   2
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1466.08520122 p =  -426.10413944

       valence  contribution :  s =    -0.28957171 p =    -0.20962696
                                d =    -1.90185160
                                ns      0.00061576
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1894.58977517
                                   band energy per atom :   -2.4004345126

     coulomb  contribution :   0   1423.32498390  1      0.00000000
                               2      0.00000000  3      0.00000000
                               4     -0.00022622
     --------------------------------------------------------------------
     tot. coulomb contribution :   1423.32475768

     ex.-cor. contribution :   0   -130.07914910  1      0.00000000
                               2      0.00000000  3      0.00000000
                               4      0.00110307
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.07804603

     eff. pot. contribution     :  -2710.47617687
     total double counting contribution                 :  -1417.22946522

   Total contribution of atom  2 = -3311.81924039
   Total energies atom   3
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1466.08520122 p =  -426.10413944

       valence  contribution :  s =    -0.28957171 p =    -0.20962696
                                d =    -1.90185160
                                ns      0.00061576
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1894.58977517
                                   band energy per atom :   -2.4004345126

     coulomb  contribution :   0   1423.32498390  1      0.00000000
                               2      0.00000000  3      0.00000000
                               4     -0.00022622
     --------------------------------------------------------------------
     tot. coulomb contribution :   1423.32475768

     ex.-cor. contribution :   0   -130.07914910  1      0.00000000
                               2      0.00000000  3      0.00000000
                               4      0.00110307
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.07804603

     eff. pot. contribution     :  -2710.47617687
     total double counting contribution                 :  -1417.22946522

   Total contribution of atom  3 = -3311.81924039
   Total energies atom   4
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1466.08520122 p =  -426.10413944

       valence  contribution :  s =    -0.28957171 p =    -0.20962696
                                d =    -1.90185160
                                ns      0.00061576
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1894.58977517
                                   band energy per atom :   -2.4004345126

     coulomb  contribution :   0   1423.32498390  1      0.00000000
                               2      0.00000000  3      0.00000000
                               4     -0.00022622
     --------------------------------------------------------------------
     tot. coulomb contribution :   1423.32475768

     ex.-cor. contribution :   0   -130.07914910  1      0.00000000
                               2      0.00000000  3      0.00000000
                               4      0.00110307
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.07804603

     eff. pot. contribution     :  -2710.47617687
     total double counting contribution                 :  -1417.22946522

   Total contribution of atom  4 = -3311.81924039
   Total energies atom   5
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1466.08520122 p =  -426.10413944

       valence  contribution :  s =    -0.28957171 p =    -0.20962696
                                d =    -1.90185160
                                ns      0.00061576
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1894.58977517
                                   band energy per atom :   -2.4004345126

     coulomb  contribution :   0   1423.32498390  1      0.00000000
                               2      0.00000000  3      0.00000000
                               4     -0.00022622
     --------------------------------------------------------------------
     tot. coulomb contribution :   1423.32475768

     ex.-cor. contribution :   0   -130.07914910  1      0.00000000
                               2      0.00000000  3      0.00000000
                               4      0.00110307
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.07804603

     eff. pot. contribution     :  -2710.47617687
     total double counting contribution                 :  -1417.22946522

   Total contribution of atom  5 = -3311.81924039
   Total energies atom   6
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1466.08520122 p =  -426.10413944

       valence  contribution :  s =    -0.28957171 p =    -0.20962696
                                d =    -1.90185160
                                ns      0.00061576
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1894.58977517
                                   band energy per atom :   -2.4004345126

     coulomb  contribution :   0   1423.32498390  1      0.00000000
                               2      0.00000000  3      0.00000000
                               4     -0.00022622
     --------------------------------------------------------------------
     tot. coulomb contribution :   1423.32475768

     ex.-cor. contribution :   0   -130.07914910  1      0.00000000
                               2      0.00000000  3      0.00000000
                               4      0.00110307
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.07804603

     eff. pot. contribution     :  -2710.47617687
     total double counting contribution                 :  -1417.22946522

   Total contribution of atom  6 = -3311.81924039
   Total energies atom   7
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1466.08520122 p =  -426.10413944

       valence  contribution :  s =    -0.28957171 p =    -0.20962696
                                d =    -1.90185160
                                ns      0.00061576
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1894.58977517
                                   band energy per atom :   -2.4004345126

     coulomb  contribution :   0   1423.32498390  1      0.00000000
                               2      0.00000000  3      0.00000000
                               4     -0.00022622
     --------------------------------------------------------------------
     tot. coulomb contribution :   1423.32475768

     ex.-cor. contribution :   0   -130.07914910  1      0.00000000
                               2      0.00000000  3      0.00000000
                               4      0.00110307
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.07804603

     eff. pot. contribution     :  -2710.47617687
     total double counting contribution                 :  -1417.22946522

   Total contribution of atom  7 = -3311.81924039
   Total energies atom   8
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1466.08520122 p =  -426.10413944

       valence  contribution :  s =    -0.28957171 p =    -0.20962696
                                d =    -1.90185160
                                ns      0.00061576
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1894.58977517
                                   band energy per atom :   -2.4004345126

     coulomb  contribution :   0   1423.32498390  1      0.00000000
                               2      0.00000000  3      0.00000000
                               4     -0.00022622
     --------------------------------------------------------------------
     tot. coulomb contribution :   1423.32475768

     ex.-cor. contribution :   0   -130.07914910  1      0.00000000
                               2      0.00000000  3      0.00000000
                               4      0.00110307
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.07804603

     eff. pot. contribution     :  -2710.47617687
     total double counting contribution                 :  -1417.22946522

   Total contribution of atom  8 = -3311.81924039
   Total energies atom   9
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1466.08520122 p =  -426.10413944

       valence  contribution :  s =    -0.28957171 p =    -0.20962696
                                d =    -1.90185160
                                ns      0.00061576
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1894.58977517
                                   band energy per atom :   -2.4004345126

     coulomb  contribution :   0   1423.32498390  1      0.00000000
                               2      0.00000000  3      0.00000000
                               4     -0.00022622
     --------------------------------------------------------------------
     tot. coulomb contribution :   1423.32475768

     ex.-cor. contribution :   0   -130.07914910  1      0.00000000
                               2      0.00000000  3      0.00000000
                               4      0.00110307
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.07804603

     eff. pot. contribution     :  -2710.47617687
     total double counting contribution                 :  -1417.22946522

   Total contribution of atom  9 = -3311.81924039
   Total energies atom  10
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1466.08520122 p =  -426.10413944

       valence  contribution :  s =    -0.28957171 p =    -0.20962696
                                d =    -1.90185160
                                ns      0.00061576
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1894.58977517
                                   band energy per atom :   -2.4004345126

     coulomb  contribution :   0   1423.32498390  1      0.00000000
                               2      0.00000000  3      0.00000000
                               4     -0.00022622
     --------------------------------------------------------------------
     tot. coulomb contribution :   1423.32475768

     ex.-cor. contribution :   0   -130.07914910  1      0.00000000
                               2      0.00000000  3      0.00000000
                               4      0.00110307
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.07804603

     eff. pot. contribution     :  -2710.47617687
     total double counting contribution                 :  -1417.22946522

   Total contribution of atom 10 = -3311.81924039
   Total energies atom  11
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1466.08520122 p =  -426.10413944

       valence  contribution :  s =    -0.28957171 p =    -0.20962696
                                d =    -1.90185160
                                ns      0.00061576
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1894.58977517
                                   band energy per atom :   -2.4004345126

     coulomb  contribution :   0   1423.32498390  1      0.00000000
                               2      0.00000000  3      0.00000000
                               4     -0.00022622
     --------------------------------------------------------------------
     tot. coulomb contribution :   1423.32475768

     ex.-cor. contribution :   0   -130.07914910  1      0.00000000
                               2      0.00000000  3      0.00000000
                               4      0.00110307
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.07804603

     eff. pot. contribution     :  -2710.47617687
     total double counting contribution                 :  -1417.22946522

   Total contribution of atom 11 = -3311.81924039
   Total energies atom  12
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1466.08520122 p =  -426.10413944

       valence  contribution :  s =    -0.28957171 p =    -0.20962696
                                d =    -1.90185160
                                ns      0.00061576
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1894.58977517
                                   band energy per atom :   -2.4004345126

     coulomb  contribution :   0   1423.32498390  1      0.00000000
                               2      0.00000000  3      0.00000000
                               4     -0.00022622
     --------------------------------------------------------------------
     tot. coulomb contribution :   1423.32475768

     ex.-cor. contribution :   0   -130.07914910  1      0.00000000
                               2      0.00000000  3      0.00000000
                               4      0.00110307
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.07804603

     eff. pot. contribution     :  -2710.47617687
     total double counting contribution                 :  -1417.22946522

   Total contribution of atom 12 = -3311.81924039
   Total energies atom  13
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1466.08520122 p =  -426.10413944

       valence  contribution :  s =    -0.28957171 p =    -0.20962696
                                d =    -1.90185160
                                ns      0.00061576
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1894.58977517
                                   band energy per atom :   -2.4004345126

     coulomb  contribution :   0   1423.32498390  1      0.00000000
                               2      0.00000000  3      0.00000000
                               4     -0.00022622
     --------------------------------------------------------------------
     tot. coulomb contribution :   1423.32475768

     ex.-cor. contribution :   0   -130.07914910  1      0.00000000
                               2      0.00000000  3      0.00000000
                               4      0.00110307
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.07804603

     eff. pot. contribution     :  -2710.47617687
     total double counting contribution                 :  -1417.22946522

   Total contribution of atom 13 = -3311.81924039
                                   sum of band energies :  -31.2056486635
   ----------------------------------------------------------------------

   ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
               TOTAL ENERGY in ryd. :   -43053.65012505
                                eV  :  -585779.35287144
   ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
02.05.2018 16:34:29:  <<<<<<<<<<<<<<<<<<< end ETOTB1 <<<<<<<<<<<<<<<<<<<
02.05.2018 16:34:29:  >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>
02.05.2018 16:34:29:  >>>>>>>>>>>>>>>>>>>>> end program >>>>>>>>>>>>>>>>>>>>>
02.05.2018 16:34:29:  >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>
